From dc2a5e8fa7fbc8fb98253f02fbf4963a103729c0 Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Fri, 18 Sep 2026 16:28:29 -0500 Subject: [PATCH] Regenerate the pH 7 protonation bundles with Marvin 26.1 Closes the item Marvin_26.1_pKa_Run.md left under "Not done here": protonations/ still held only the 23.4 bundle. 53,127 compounds, 141,715 rows -- the row count 23.4 shipped, exactly, in every source. ChEBI, KEGG and Rhea cover an identical compound set; MetaCyc swaps one (loses HypC-Dimer-Fe-CO2 to a PkaPlugin crash, gains A-DNA-WITH-OPPOSING-AP-SITE). Zero unparseable, zero non-standard InChI, zero InChIKeys disagreeing with the InChI beside them. Two things a reviewer should weigh before merging. THE TAUTOMER STEP IS MISSING. ChargeMol.java took the dominant tautomer at pH 7 before the major microspecies. That needs TautomerizationPlugin, which is licensed under the Isomers Plugin Group; these regenerations run on a Protonation-group licence, and cxcalc majortautomer returns a LicenseException. Net charge is unchanged for 79.7% of shared compounds and different for 20.3%, skewed toward deprotonation. That 20.3% is an upper bound on the tautomer effect, not a measurement of it -- it also contains the genuine 23.4 -> 26.1 engine change, which the pKa work already showed moves site counts on one shared set in seven. The two cannot be separated without that licence. Restoring the step is a few lines if it is obtained. MARVIN'S InChI AND SMILES IMPORTERS LOSE STEREOCHEMISTRY. Round-tripping the source InChI with no protonation at all reproduces it 61% of the time through the InChI importer and 39% through SMILES, against 99.6% through an RDKit-built molblock and 99.7% for RDKit alone. The loss is on import, not export. Every structure is therefore bridged through RDKit into a molblock before Marvin sees it -- which is what ChargeMol.java was doing when it read args[0] as a mol file rather than a string. On the compounds where protonation changes nothing, and the output should equal the input, this run scores 98.6-99.0% against 23.4's 96.0-98.5%; unbridged it scores 55-61% and every coverage count still looks perfect. Also: the InChIKey is derived from the InChI actually written, because Marvin's inchikey export ignores SAbs and disagrees with its own inchi export. Charge on wildcard-adjacent atoms is inherited from 23.4, not introduced, and is left alone as a curation question. Re-running rewrites a bundle byte for byte. Compound records are untouched; Update_Compound_Structures_Formulas_Charge.py is the step that rewrites them, and Print_Structure_Formula_Charge.py has not been re-run over these files. Co-Authored-By: Claude Opus 5 (1M context) --- .../ChEBI/protonations/marvin_26.1_ph7.tsv | 30489 ++++++++ .../KEGG/protonations/marvin_26.1_ph7.tsv | 46912 ++++++++++++ .../MetaCyc/protonations/marvin_26.1_ph7.tsv | 63666 ++++++++++++++++ .../Rhea/protonations/marvin_26.1_ph7.tsv | 652 + .../_reports/Marvin_26.1_Protonation_Run.md | 242 + Biochemistry/Structures/sources.yaml | 92 + Scripts/Structures/Run_Marvin_Protonations.py | 469 + 7 files changed, 142522 insertions(+) create mode 100644 Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv create mode 100644 Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv create mode 100644 Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv create mode 100644 Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv create mode 100644 Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md create mode 100644 Scripts/Structures/Run_Marvin_Protonations.py diff --git a/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv new file mode 100644 index 00000000..dcf6aab2 --- /dev/null +++ b/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv @@ -0,0 +1,30489 @@ +external_id type structure formula charge tool tool_version ph generated_on +100 SMILE COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +100 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +100 InChIKey NSRJSISNDPOJOP-BBRMVZONSA-N Marvin 26.1 7 2026-09-18 +10023 SMILE C[C@@H](c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 +10023 InChI InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 +10023 InChIKey BCEHBSKCWLPMDN-MGPLVRAMSA-N Marvin 26.1 7 2026-09-18 +10036 SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 +10115 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 +10115 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10115 InChIKey KKOXKGNSUHTUBV-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +10213 SMILE C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-18 +10213 InChI InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +10213 InChIKey FSLPMRQHCOLESF-SFMCKYFRSA-N Marvin 26.1 7 2026-09-18 +10216 SMILE C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C C15H24 0 Marvin 26.1 7 2026-09-18 +10216 InChI InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10216 InChIKey IRAQOCYXUMOFCW-OSFYFWSMSA-N Marvin 26.1 7 2026-09-18 +10221 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CC=C(C)C2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +10221 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10221 InChIKey VLXDPFLIRFYIME-XIQJJJERSA-N Marvin 26.1 7 2026-09-18 +10223 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +10223 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 +10223 InChIKey ORAKUVXRZWMARG-XBBNTEQGSA-N Marvin 26.1 7 2026-09-18 +10278 SMILE CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +10278 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +10278 InChIKey FCSRUSQUAVXUKK-VNHYZAJKSA-N Marvin 26.1 7 2026-09-18 +10280 SMILE CC(C)=CCC\C(C)=C\C\C=C(/C)C=C C15H24 0 Marvin 26.1 7 2026-09-18 +10280 InChI InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ C15H24 0 Marvin 26.1 7 2026-09-18 +10280 InChIKey CXENHBSYCFFKJS-VDQVFBMKSA-N Marvin 26.1 7 2026-09-18 +10329 SMILE Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C C14H18N2O4 0 Marvin 26.1 7 2026-09-18 +10329 InChI InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 C14H18N2O4 0 Marvin 26.1 7 2026-09-18 +10329 InChIKey HLRUKOJSWOKCPP-SYQHCUMBSA-N Marvin 26.1 7 2026-09-18 +10334 SMILE CC(C)C1=CC=C(C)CC1 C10H16 0 Marvin 26.1 7 2026-09-18 +10334 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +10334 InChIKey YHQGMYUVUMAZJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +10352 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +10352 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +10352 InChIKey JFSHUTJDVKUMTJ-QHPUVITPSA-N Marvin 26.1 7 2026-09-18 +10357 SMILE C\C1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +10357 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10357 InChIKey NPNUFJAVOOONJE-GFUGXAQUSA-N Marvin 26.1 7 2026-09-18 +10362 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +10362 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 +10362 InChIKey DMASLKHVQRHNES-FKKUPVFPSA-N Marvin 26.1 7 2026-09-18 +10363 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +10363 InChI InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10363 InChIKey FSRZGYRCMPZNJF-KHMAMNHCSA-N Marvin 26.1 7 2026-09-18 +104120 SMILE C=C1CCOC1=O C5H6O2 0 Marvin 26.1 7 2026-09-18 +104120 InChI InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 C5H6O2 0 Marvin 26.1 7 2026-09-18 +104120 InChIKey GSLDEZOOOSBFGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +10417 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H26O 0 Marvin 26.1 7 2026-09-18 +10417 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +10417 InChIKey BOPIMTNSYWYZOC-VNHYZAJKSA-N Marvin 26.1 7 2026-09-18 +10418 SMILE CC(C)=CCC\C(C)=C\CCC(=C)C=C C15H24 0 Marvin 26.1 7 2026-09-18 +10418 InChI InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ C15H24 0 Marvin 26.1 7 2026-09-18 +10418 InChIKey JSNRRGGBADWTMC-NTCAYCPXSA-N Marvin 26.1 7 2026-09-18 +10432 SMILE Oc1ccc2ccccc2c1 C10H8O 0 Marvin 26.1 7 2026-09-18 +10432 InChI InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 +10432 InChIKey JWAZRIHNYRIHIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +10440 SMILE CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 +10440 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10440 InChIKey PGBNIHXXFQBCPU-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 +10443 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +10443 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +10443 InChIKey YOVSPTNQHMDJAG-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 +10545 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +10576 SMILE Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl C6H5Cl5 0 Marvin 26.1 7 2026-09-18 +10576 InChI InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 C6H5Cl5 0 Marvin 26.1 7 2026-09-18 +10576 InChIKey MQYAVRUCONBHOR-JSTMLOLSSA-N Marvin 26.1 7 2026-09-18 +10577 SMILE CC(C)C1=CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 +10577 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +10577 InChIKey YKFLAYDHMOASIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +10642 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +10642 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-18 +10642 InChIKey CDAISMWEOUEBRE-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 +10702 SMILE O[C@@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-18 +10702 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 C6H8O2 0 Marvin 26.1 7 2026-09-18 +10702 InChIKey YDRSQRPHLBEPTP-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 +10782 SMILE CC(=C)[C@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 +10782 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +10782 InChIKey NDTYTMIUWGWIMO-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +10790 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH2+] C3H8N4O2 0 Marvin 26.1 7 2026-09-18 +10790 InChI InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) C3H8N4O2 0 Marvin 26.1 7 2026-09-18 +10790 InChIKey KQVLODRFGIKJHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +10979 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-18 +10979 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-18 +10979 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 +10980 SMILE O[C@H](Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +10980 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +10980 InChIKey JVGVDSSUAVXRDY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +10983 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +10983 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +10983 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +10986 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-18 +10986 InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-18 +10986 InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-18 +11009 SMILE O[C@H](Cc1ccccc1)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 +11009 InChI InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +11009 InChIKey VOXXWSYKYCBWHO-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +11047 SMILE C[C@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +11047 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +11047 InChIKey WHBMMWSBFZVSSR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +11060 SMILE C[N+](C)(C)C[C@@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 +11060 InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 +11060 InChIKey PHIQHXFUZVPYII-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +1107 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C36H54O2 0 Marvin 26.1 7 2026-09-18 +1107 InChI InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+ C36H54O2 0 Marvin 26.1 7 2026-09-18 +1107 InChIKey LXZAKEGPNJYZBT-LSRIWWPWSA-N Marvin 26.1 7 2026-09-18 +1109 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-18 +1109 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-18 +1109 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 +1110 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C36H54O 0 Marvin 26.1 7 2026-09-18 +1110 InChI InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C36H54O 0 Marvin 26.1 7 2026-09-18 +1110 InChIKey SWYAYSXDWCPYPJ-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 +111503 SMILE [NH3+][C@H]1C[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C7H15NO7P -1 Marvin 26.1 7 2026-09-18 +111503 InChI InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+,7+/m1/s1 C7H15NO7P -1 Marvin 26.1 7 2026-09-18 +111503 InChIKey WTRFKFAOQHUCRP-UOYQFSTFSA-M Marvin 26.1 7 2026-09-18 +111504 SMILE OCC1=C[C@H]([NH2+][C@H]2C[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C14H25NO11P -1 Marvin 26.1 7 2026-09-18 +111504 InChI InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/p-1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 C14H25NO11P -1 Marvin 26.1 7 2026-09-18 +111504 InChIKey ZKSTYMJGEHZSFH-MBABXGOBSA-M Marvin 26.1 7 2026-09-18 +111505 SMILE OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C14H25NO8 0 Marvin 26.1 7 2026-09-18 +111505 InChI InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 C14H25NO8 0 Marvin 26.1 7 2026-09-18 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2026-09-18 +111521 InChI InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1 C7H10O5 0 Marvin 26.1 7 2026-09-18 +111521 InChIKey WQMTVIWUDHFWNR-VQVTYTSYSA-N Marvin 26.1 7 2026-09-18 +111522 SMILE O[C@@H]1[C@@H](O)C(=O)C=C(COP([O-])([O-])=O)[C@H]1O C7H9O8P -2 Marvin 26.1 7 2026-09-18 +111522 InChI InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/p-2/t5-,6+,7+/m1/s1 C7H9O8P -2 Marvin 26.1 7 2026-09-18 +111522 InChIKey OIBXQBFLSXHTEZ-VQVTYTSYSA-L Marvin 26.1 7 2026-09-18 +111523 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)CC(=O)[C@@H]1O C7H11O8P -2 Marvin 26.1 7 2026-09-18 +111523 InChI InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6+,7+/m1/s1 C7H11O8P -2 Marvin 26.1 7 2026-09-18 +111523 InChIKey TWEGOAYSXFKLRS-UMWONPOSSA-L Marvin 26.1 7 2026-09-18 +111542 SMILE OC[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C7H12O5 0 Marvin 26.1 7 2026-09-18 +111542 InChI InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1 C7H12O5 0 Marvin 26.1 7 2026-09-18 +111542 InChIKey ACVTTWBZLGNMCH-UMWONPOSSA-N Marvin 26.1 7 2026-09-18 +11173 SMILE Oc1cc(C([O-])=O)c(O)c2ccccc12 C11H7O4 -1 Marvin 26.1 7 2026-09-18 +11173 InChI InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-18 +11173 InChIKey VOJUXHHACRXLTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11222 SMILE CC1=NC=C(C[n+]2ccccc2)C(=[NH2+])N1 C11H14N4 2 Marvin 26.1 7 2026-09-18 +11222 InChI InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/p+1 C11H14N4 2 Marvin 26.1 7 2026-09-18 +11222 InChIKey SPQICHFDXHERAC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +11302 SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-18 +11302 InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-18 +11302 InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-18 +11305 SMILE OCCCCCCCCCC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +11305 InChI InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +11305 InChIKey YJCJVMMDTBEITC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11320 SMILE CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O C22H43O3 -1 Marvin 26.1 7 2026-09-18 +11320 InChI InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-18 +11320 InChIKey BYCZEMFWXYCUSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11412 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +11412 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +11412 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +11424 SMILE CC(C)(O)C(O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-18 +11424 InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C5H9O4 -1 Marvin 26.1 7 2026-09-18 +11424 InChIKey JTEYKUFKXGDTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11438 SMILE [O-]C(=O)\C=C(\Cl)/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +11438 InChI InChI=1S/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +11438 InChIKey FHXOPKKNGKBBKG-DXLKSGPOSA-L Marvin 26.1 7 2026-09-18 +11449 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +11449 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +11449 InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 +114953 SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +114953 InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +114953 InChIKey NTNWOCRCBQPEKQ-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +1156 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +1156 InChI InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +1156 InChIKey SWINWPBPEKHUOD-JPVZDGGYSA-N Marvin 26.1 7 2026-09-18 +11561 SMILE CC(C)(CO)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +11561 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +11561 InChIKey PKVVTUWHANFMQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11596 SMILE OC(CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +11596 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +11596 InChIKey HWXBTNAVRSUOJR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +116314 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N C18H35NO 0 Marvin 26.1 7 2026-09-18 +116314 InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- C18H35NO 0 Marvin 26.1 7 2026-09-18 +116314 InChIKey FATBGEAMYMYZAF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +11641 SMILE [O-]C(=O)C(=O)CC=C C5H5O3 -1 Marvin 26.1 7 2026-09-18 +11641 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 C5H5O3 -1 Marvin 26.1 7 2026-09-18 +11641 InChIKey NOXRYJAWRSNUJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +116509 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 +116509 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 +116509 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1178 SMILE CC(C)C(O)(CC([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +1178 InChI InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 +1178 InChIKey BITYXLXUCSKTJS-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +11805 SMILE CC(CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +11805 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +11805 InChIKey DBXBTMSZEOQQDU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11812 SMILE CC(C)(O)C(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +11812 InChI InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +11812 InChIKey DNOPJXBPONYBLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11851 SMILE CC(C)C(=O)C([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-18 +11851 InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +11851 InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11867 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-18 +11867 InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-18 +11867 InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-M Marvin 26.1 7 2026-09-18 +1189 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O C19H24O3 0 Marvin 26.1 7 2026-09-18 +1189 InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +1189 InChIKey WHEUWNKSCXYKBU-QPWUGHHJSA-N Marvin 26.1 7 2026-09-18 +11892 SMILE [O-]C(=O)CCNC([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +11892 InChI 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Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 +12060 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 +12060 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +121196 SMILE CN1C([O-])=Nc2nncnc2C1=O C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 +121196 InChI InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 +121196 InChIKey ZLLAXLPOOMLVRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +12154 SMILE CC(=O)CCCC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +12154 InChI InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +12154 InChIKey MGTZCLMLSSAXLD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +1230 SMILE OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-18 +1235 InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 +125358 SMILE CC([O-])=NCC(O)c1ccc(O)cc1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +125358 InChI InChI=1S/C10H13NO3/c1-7(12)11-6-10(14)8-2-4-9(13)5-3-8/h2-5,10,13-14H,6H2,1H3,(H,11,12)/p-1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +125358 InChIKey KAWMSLLRABYLGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +125610 SMILE CC(O)=NCCc1ccc(O)cc1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +125610 InChI InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 +125610 InChIKey ATDWJOOPFDQZNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +125678 SMILE CC([O-])=NCCc1ccc(O)c(O)c1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +125678 InChI InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)/p-1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +125678 InChIKey OFSAJYZMIPNPHE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +128 SMILE CC1=CC[C@H](CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-18 +128 InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +128 InChIKey WUOACPNHFRMFPN-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +12834 SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 +12855 SMILE O[C@H]1C=CC=C[C@@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-18 +12855 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1 C6H8O2 0 Marvin 26.1 7 2026-09-18 +12855 InChIKey YDRSQRPHLBEPTP-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +12875 SMILE Oc1ccccc1\C=C\C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 +12875 InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +131564 InChIKey AZHSPOPOMNJPFD-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 +131607 SMILE CC(C)(O)c1ccccc1 C9H12O 0 Marvin 26.1 7 2026-09-18 +131607 InChI InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +131607 InChIKey BDCFWIDZNLCTMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +131610 SMILE OC[C@@H]1O[C@H](O[C@@H]2C[C@H](N([*])C2)C([*])=O)[C@H](O)[C@H]1O C10H15NO6 0 Marvin 26.1 7 2026-09-18 +131636 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C=C1N C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 +131636 InChI InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h2,4-5,7-8,10-11,14-15,23-25H,3,17H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 +131636 InChIKey UCSVZWZJTAHOAH-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 +131639 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=N C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 +131639 InChI InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-5,7-8,10-11,14-15,17,23-25H,2-3H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 +131639 InChIKey JLFNEEZYOGIMLC-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 +131650 SMILE OC(C(CP([O-])=O)C([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 +131650 InChI InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 +131650 InChIKey RZQCPFXISXNJHP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +131651 SMILE [O-]C(=O)C\C(=C\P([O-])=O)C([O-])=O C5H4O6P -3 Marvin 26.1 7 2026-09-18 +131651 InChI InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2- C5H4O6P -3 Marvin 26.1 7 2026-09-18 +131651 InChIKey UMYBWZRTMKDYRF-IHWYPQMZSA-K Marvin 26.1 7 2026-09-18 +131704 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 +131704 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 +131704 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +131705 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +131706 SMILE [NH3+]\C(=C/[C@H](O)[C@H](O)CO)C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 +131706 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 +131706 InChIKey BWCRWWBHRAOURT-VYOXQMNSSA-N Marvin 26.1 7 2026-09-18 +131707 SMILE OC[C@@H](O)[C@@H](O)CC(=[NH2+])C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 +131707 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 +131707 InChIKey LHJBIZHHMPOXFL-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 +131708 SMILE CC(=O)C(O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C9H18N4O3 2 Marvin 26.1 7 2026-09-18 +131709 SMILE CC(=O)C(O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C9H18N2O3 2 Marvin 26.1 7 2026-09-18 +131710 SMILE CC(=O)C(O)SC[C@H]([NH2+][*])C([*])=O C6H10NO3S 1 Marvin 26.1 7 2026-09-18 +131711 SMILE OC[C@]1(O)CC([O-])=C(O)C(=O)C1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 +131711 InChI InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 +131711 InChIKey OWHGXOODGNBQRG-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +131717 SMILE OC[C@@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-18 +131717 InChI InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1 C7H12O6 0 Marvin 26.1 7 2026-09-18 +131717 InChIKey JCZFNXYQGNLHDQ-JWXFUTCRSA-N Marvin 26.1 7 2026-09-18 +131718 SMILE CC(CO)(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C=C C15H22N3O7S -3 Marvin 26.1 7 2026-09-18 +131718 InChI InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/t9-,10-,15?/m0/s1 C15H22N3O7S -3 Marvin 26.1 7 2026-09-18 +131718 InChIKey LOAQFXHGDMJPJC-WUAMPTBBSA-K Marvin 26.1 7 2026-09-18 +13172 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +13172 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +13172 InChIKey BJHIKXHVCXFQLS-OTWZMJIISA-N Marvin 26.1 7 2026-09-18 +131720 SMILE C[C@]1(CO1)C=C C5H8O 0 Marvin 26.1 7 2026-09-18 +131720 InChI InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3/t5-/m1/s1 C5H8O 0 Marvin 26.1 7 2026-09-18 +131720 InChIKey FVCDMHWSPLRYAB-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +131725 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +131725 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +131725 InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-18 +131738 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C22H46NO7P 0 Marvin 26.1 7 2026-09-18 +131738 InChI InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-18 +131738 InChIKey IGZPHNNYPPAPLA-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 +131766 SMILE O[C@H]1[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@]1(O)[C@H]1NC3=C(NC(=[NH2+])N=C3O)N21 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-18 +131766 InChI InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t2-,4+,7-,8+,10+/m1/s1 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-18 +131766 InChIKey HRBCPXBJAWPPIC-FLISOKMQSA-K Marvin 26.1 7 2026-09-18 +131767 SMILE OC[C@@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +131767 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +131767 InChIKey TZCZUVPSFJZERP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +131780 SMILE CC(C)(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +131780 InChI InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,16-,17-,18+,22-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +131780 InChIKey FFVUICCDNWZCRC-ZSJPKINUSA-I Marvin 26.1 7 2026-09-18 +131783 SMILE C[C@@H]([C@H](O)C([O-])=O)c1c[nH]c2ccccc12 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 +131783 InChI InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 +131783 InChIKey NUFXPJOTSOMKFZ-HQJQHLMTSA-M Marvin 26.1 7 2026-09-18 +131797 SMILE CC(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)(C=C)C([O-])=O C15H19N3O8S -4 Marvin 26.1 7 2026-09-18 +131797 InChI InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/p-4/t8-,9-,15?/m0/s1 C15H19N3O8S -4 Marvin 26.1 7 2026-09-18 +131797 InChIKey GPWMCZLMCJWORL-KZGJKODISA-J Marvin 26.1 7 2026-09-18 +131798 SMILE CC(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)(C=C)C=O C15H20N3O7S -3 Marvin 26.1 7 2026-09-18 +131798 InChI InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/t9-,10-,15?/m0/s1 C15H20N3O7S -3 Marvin 26.1 7 2026-09-18 +131798 InChIKey KTSZDHMDBQVCIB-WUAMPTBBSA-K Marvin 26.1 7 2026-09-18 +131803 SMILE [*][NH2+][C@@H](CCCC=O)C([*])=O C6H10NO2 1 Marvin 26.1 7 2026-09-18 +131822 SMILE [O-]S(=O)(=O)N[*] HNO3S -1 Marvin 26.1 7 2026-09-18 +131823 SMILE C[NH2+][*] CH5N 1 Marvin 26.1 7 2026-09-18 +131845 SMILE CC(C)(O)CO C4H10O2 0 Marvin 26.1 7 2026-09-18 +131845 InChI InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +131845 InChIKey BTVWZWFKMIUSGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +131846 SMILE CC(C)(O)C=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +131846 InChI InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +131846 InChIKey HNVAGBIANFAIIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +131847 SMILE C[C@H](O)C(=O)CC(=O)C([O-])=O C6H7O5 -1 Marvin 26.1 7 2026-09-18 +131847 InChI InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C6H7O5 -1 Marvin 26.1 7 2026-09-18 +131847 InChIKey CQZFXXYDOLONCO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +131849 SMILE OC[C@@H](O)[C@@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 +131849 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 +131849 InChIKey QRDCEYBRRFPBMZ-DMTCNVIQSA-L Marvin 26.1 7 2026-09-18 +131856 SMILE Cc1c(C)c(C([O-])=O)c(O)c(C)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-18 +131856 InChI InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-18 +131856 InChIKey NZGSNQJCTOMELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +131857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(C)=C(C([O-])=O)C([O-])=C(C)C1=O C25H34O4 -2 Marvin 26.1 7 2026-09-18 +131857 InChI InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/p-2/b17-12+,18-14+/t25-/m1/s1 C25H34O4 -2 Marvin 26.1 7 2026-09-18 +131857 InChIKey BAJLPQKQXYOBIY-MNPZXIHOSA-L Marvin 26.1 7 2026-09-18 +131871 SMILE O[*]C(O)=O CH2O3 0 Marvin 26.1 7 2026-09-18 +131894 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCOP([O-])([O-])=O C22H36NO5P -2 Marvin 26.1 7 2026-09-18 +131894 InChI InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H36NO5P -2 Marvin 26.1 7 2026-09-18 +131894 InChIKey PZPHIQQEQWCEGG-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 +131912 SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PS 0 Marvin 26.1 7 2026-09-18 +131913 SMILE Cc1c(O)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +131914 SMILE Oc1ccc2[nH]cc(C3=C\C(C([O-])=N3)=C3/C([O-])=[NH+]c4ccccc34)c2c1 C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 +131914 InChI InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/p-1/b18-13+ C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 +131914 InChIKey XAPNKXIRQFHCHN-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 +131915 SMILE [O-]C1=NC(=C\C1=C1/C([O-])=[NH+]c2ccccc12)c1c[nH]c2ccccc12 C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 +131915 InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/p-1/b18-13+ C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 +131915 InChIKey OJUJNNKCVPCATE-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 +131916 SMILE Oc1ccc2[nH]cc(C3=NC(=O)C(=C3)c3c[nH]c4ccccc34)c2c1 C20H13N3O2 0 Marvin 26.1 7 2026-09-18 +131916 InChI InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H C20H13N3O2 0 Marvin 26.1 7 2026-09-18 +131916 InChIKey AEUPUFUMWGIQGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +131919 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 +131919 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 +131919 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-18 +131920 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +131920 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +131920 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-18 +131921 SMILE [O-]C(=O)CNCC[NH+](CC([O-])=O)CC([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +131921 InChI InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +131921 InChIKey OUDSFQBUEBFSPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +131922 SMILE [O-]C(=O)CNCC[NH2+]CC([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +131922 InChI InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +131922 InChIKey IFQUWYZCAGRUJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +131928 SMILE CC(C)CNO C4H11NO 0 Marvin 26.1 7 2026-09-18 +131928 InChI InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3 C4H11NO 0 Marvin 26.1 7 2026-09-18 +131928 InChIKey NDCGVLJXFQKXOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +131929 SMILE [O-]C(=O)\C=C\c1c[nH]c2ccccc12 C11H8NO2 -1 Marvin 26.1 7 2026-09-18 +131929 InChI InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+ C11H8NO2 -1 Marvin 26.1 7 2026-09-18 +131929 InChIKey PLVPPLCLBIEYEA-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 +13193 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +131932 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 +131932 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 +131932 InChIKey FHYQIQMSODIFCP-WARYXCEBSA-M Marvin 26.1 7 2026-09-18 +131933 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C=O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +131933 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +131933 InChIKey WJCNWNKOLJMKJE-WARYXCEBSA-M Marvin 26.1 7 2026-09-18 +131934 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-18 +131934 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m1/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-18 +131934 InChIKey JTHPLBUVRLOJBB-VCPQXCNPSA-L Marvin 26.1 7 2026-09-18 +131935 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H]([C@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-18 +131935 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-18 +131935 InChIKey JTHPLBUVRLOJBB-KCILRPRFSA-L Marvin 26.1 7 2026-09-18 +131936 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C=O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +131936 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +131936 InChIKey WJCNWNKOLJMKJE-ZMOFONSMSA-M Marvin 26.1 7 2026-09-18 +131937 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 +131937 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 +131937 InChIKey FHYQIQMSODIFCP-ZMOFONSMSA-M Marvin 26.1 7 2026-09-18 +131943 SMILE CCCCCCCC\C=C\CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131943 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131943 InChIKey MRVDZOHJMLTLHJ-MCZZQJTKSA-I Marvin 26.1 7 2026-09-18 +131944 SMILE CCCCCCCC\C=C\C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131944 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11+,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131944 InChIKey JVEFYXPCQBMMAA-DPXGSKNSSA-I Marvin 26.1 7 2026-09-18 +131948 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +131948 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +131948 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-18 +131957 SMILE CCCCCCCC\C=C\CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-18 +131957 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12+/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-18 +131957 InChIKey NNCBVXBBLABOCB-JXOMPUQVSA-N Marvin 26.1 7 2026-09-18 +131958 SMILE CC\C=C/C\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 +131958 InChI InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 +131958 InChIKey FFAHMRSFNLJTHE-WGHUZSCTSA-M Marvin 26.1 7 2026-09-18 +131962 SMILE CCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131962 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131962 InChIKey CSCVMTFVEARIET-WQIYAIRVSA-I Marvin 26.1 7 2026-09-18 +131964 SMILE CCCCC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131964 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131964 InChIKey JBSCUHKPLGKXKH-KZTFMOQPSA-M Marvin 26.1 7 2026-09-18 +131965 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131965 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131965 InChIKey JBSCUHKPLGKXKH-LLZJRKGESA-M Marvin 26.1 7 2026-09-18 +131969 SMILE CCCCC\C=C/C[C@H]1O[C@H]1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131969 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131969 InChIKey DXOYQVHGIODESM-LZXKBWHHSA-M Marvin 26.1 7 2026-09-18 +13197 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +131970 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131970 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131970 InChIKey DXOYQVHGIODESM-MFYAFOOZSA-M Marvin 26.1 7 2026-09-18 +131971 SMILE [O-]C(=O)[C@@H]1C=CCC2=NC3=C(CC=C[C@H]3C([O-])=O)N[C@@H]12 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 +131971 InChI InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 +131971 InChIKey MUDZFKKAMBPIJZ-XLDPMVHQSA-L Marvin 26.1 7 2026-09-18 +131973 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H10N2O4 -2 Marvin 26.1 7 2026-09-18 +131973 InChI InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/p-2/t8-,12+/m1/s1 C14H10N2O4 -2 Marvin 26.1 7 2026-09-18 +131973 InChIKey CUYPWOPOBAHCCE-PELKAZGASA-L Marvin 26.1 7 2026-09-18 +131974 SMILE CCCCC\C=C/C\C=C/C[C@H]1O[C@H]1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131974 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131974 InChIKey DBWQSCSXHFNTMO-ZZMPYBMWSA-M Marvin 26.1 7 2026-09-18 +131975 SMILE CCCCC\C=C/C\C=C/C[C@@H]1O[C@@H]1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131975 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131975 InChIKey DBWQSCSXHFNTMO-QJVNBQAESA-M Marvin 26.1 7 2026-09-18 +131978 SMILE [O-]C(=O)C1=CC=CC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 +131978 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/p-2/t11-/m0/s1 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 +131978 InChIKey INPMVLIHPFWVLB-NSHDSACASA-L Marvin 26.1 7 2026-09-18 +131979 SMILE [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 +131979 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 +131979 InChIKey NIZJSPFBUVJPIU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +131980 SMILE [O-]C(=O)c1cccc2nc3c(cccc3nc12)C([O-])=O C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 +131980 InChI InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 +131980 InChIKey MJALVONLCNWZHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +131981 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3ccccc3N[C@@H]12 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 +131981 InChI InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/p-1/t8-,12+/m1/s1 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 +131981 InChIKey RMSOWPIMGWWPCR-PELKAZGASA-M Marvin 26.1 7 2026-09-18 +131989 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C27H56NO7P 0 Marvin 26.1 7 2026-09-18 +131989 InChI InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1 C27H56NO7P 0 Marvin 26.1 7 2026-09-18 +131989 InChIKey WYIMORDZGCUBAA-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 +131990 SMILE CC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131990 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +131990 InChIKey UAKGSVLISZWLCH-SCNZGMGCSA-I Marvin 26.1 7 2026-09-18 +131992 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131992 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +131992 InChIKey VBQNSZQZRAGRIX-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +132003 SMILE [O-]C(=O)C1=CC=CC2=Nc3ccccc3N[C@@H]12 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 +132003 InChI InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,12,15H,(H,16,17)/p-1/t12-/m0/s1 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 +132003 InChIKey XMQOCNWUNJVNBJ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +132005 SMILE [O-]C(=O)[C@@H]1C=CCC2=C1Nc1ccccc1N2 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 +132005 InChI InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/p-1/t8-/m1/s1 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 +132005 InChIKey WGOVWFNMPRCMBJ-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +132008 SMILE N1c2ccccc2Nc2ccccc12 C12H10N2 0 Marvin 26.1 7 2026-09-18 +132008 InChI InChI=1S/C12H10N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8,13-14H C12H10N2 0 Marvin 26.1 7 2026-09-18 +132008 InChIKey IVURTNNWJAPOML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +132011 SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C15H26N2O8PS -3 Marvin 26.1 7 2026-09-18 +132011 InChI InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/p-3/t13-/m0/s1 C15H26N2O8PS -3 Marvin 26.1 7 2026-09-18 +132011 InChIKey PZIQDUSGQUZEBS-ZDUSSCGKSA-K Marvin 26.1 7 2026-09-18 +132012 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C17H30N2O8PS -3 Marvin 26.1 7 2026-09-18 +132012 InChI InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/p-3/t15-/m0/s1 C17H30N2O8PS -3 Marvin 26.1 7 2026-09-18 +132012 InChIKey KGMBPSVUBJAAEN-HNNXBMFYSA-K Marvin 26.1 7 2026-09-18 +132013 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C19H34N2O8PS -3 Marvin 26.1 7 2026-09-18 +132013 InChI InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-3/t17-/m0/s1 C19H34N2O8PS -3 Marvin 26.1 7 2026-09-18 +132013 InChIKey JIQRMRIKUIPMRV-KRWDZBQOSA-K Marvin 26.1 7 2026-09-18 +132014 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C21H38N2O8PS -3 Marvin 26.1 7 2026-09-18 +132014 InChI InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/p-3/t19-/m0/s1 C21H38N2O8PS -3 Marvin 26.1 7 2026-09-18 +132014 InChIKey WBQLWGUAQDSZRE-IBGZPJMESA-K Marvin 26.1 7 2026-09-18 +132015 SMILE CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C23H42N2O8PS -3 Marvin 26.1 7 2026-09-18 +132015 InChI InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/p-3/t21-/m0/s1 C23H42N2O8PS -3 Marvin 26.1 7 2026-09-18 +132015 InChIKey MVHUOSAYFQKAMT-NRFANRHFSA-K Marvin 26.1 7 2026-09-18 +132016 SMILE CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +132016 InChI InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +132016 InChIKey OPPIPPRXLIDJKN-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 +132017 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C25H46N2O8PS -3 Marvin 26.1 7 2026-09-18 +132017 InChI InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-3/t23-/m0/s1 C25H46N2O8PS -3 Marvin 26.1 7 2026-09-18 +132017 InChIKey HDTINWYIVVMRIN-QHCPKHFHSA-K Marvin 26.1 7 2026-09-18 +132018 SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C27H50N2O8PS -3 Marvin 26.1 7 2026-09-18 +132018 InChI InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-3/t25-/m0/s1 C27H50N2O8PS -3 Marvin 26.1 7 2026-09-18 +132018 InChIKey JSWBEHRITPIXLC-VWLOTQADSA-K Marvin 26.1 7 2026-09-18 +132019 SMILE CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +132019 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +132019 InChIKey JEKNPVYFNMZRJG-UFINWASNSA-M Marvin 26.1 7 2026-09-18 +132020 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C35H57N2O11PS -4 Marvin 26.1 7 2026-09-18 +132020 InChI InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-4/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1 C35H57N2O11PS -4 Marvin 26.1 7 2026-09-18 +132020 InChIKey UPYNKWYJRGJDLW-PVNVRVFMSA-J Marvin 26.1 7 2026-09-18 +132021 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C38H63N2O11PS -4 Marvin 26.1 7 2026-09-18 +132021 InChI InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/p-4/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1 C38H63N2O11PS -4 Marvin 26.1 7 2026-09-18 +132021 InChIKey FIWSQOCVKNESKS-JWGNTNLOSA-J Marvin 26.1 7 2026-09-18 +132022 SMILE OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +132022 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 +132022 InChIKey RZGFUGXQKMEMOO-BSANDHCLSA-M Marvin 26.1 7 2026-09-18 +132023 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C12H20N2O8PS -2 Marvin 26.1 7 2026-09-18 +132024 SMILE CC(O)CCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +132024 InChI InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 +132024 InChIKey GXGFNSDOYGEKLT-OFROGHSZSA-M Marvin 26.1 7 2026-09-18 +132025 SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +132025 InChI InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +132025 InChIKey IXAMNXQQWDOFMN-NZONWQNASA-M Marvin 26.1 7 2026-09-18 +132026 SMILE OCCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +132026 InChI InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 +132026 InChIKey LPMWIQNZVQKTBR-DYRGNDFMSA-M Marvin 26.1 7 2026-09-18 +132028 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +132028 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +132028 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-L Marvin 26.1 7 2026-09-18 +132029 SMILE OCCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +132029 InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +132029 InChIKey KPBOLLJJMHIJPH-PQZOIKATSA-M Marvin 26.1 7 2026-09-18 +132030 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +132030 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +132030 InChIKey GHCZAUBVMUEKKP-XROMFQGDSA-L Marvin 26.1 7 2026-09-18 +132031 SMILE CC(O)CCCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +132031 InChI InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +132031 InChIKey KNFJWKJXKURGQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +132040 SMILE [O-]S(=O)(=O)CCNC([*])=O C3H5NO4S -1 Marvin 26.1 7 2026-09-18 +132042 SMILE CCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C14H27NO4S -2 Marvin 26.1 7 2026-09-18 +132042 InChI InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)/p-2 C14H27NO4S -2 Marvin 26.1 7 2026-09-18 +132042 InChIKey KCFRUUYAXCDZNZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +132043 SMILE CCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C16H31NO4S -2 Marvin 26.1 7 2026-09-18 +132043 InChI InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-2 C16H31NO4S -2 Marvin 26.1 7 2026-09-18 +132043 InChIKey XPZFMHCHEWYIGE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +132045 SMILE CCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C18H35NO4S -2 Marvin 26.1 7 2026-09-18 +132045 InChI InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-2 C18H35NO4S -2 Marvin 26.1 7 2026-09-18 +132045 InChIKey LPDJCYFKKSLKRO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +132047 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C20H39NO4S -2 Marvin 26.1 7 2026-09-18 +132047 InChI InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-2 C20H39NO4S -2 Marvin 26.1 7 2026-09-18 +132047 InChIKey LMIJIHJZVURGQK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +132048 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C22H43NO4S -2 Marvin 26.1 7 2026-09-18 +132048 InChI InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-2 C22H43NO4S -2 Marvin 26.1 7 2026-09-18 +132048 InChIKey VQNADUSXOPUIFY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +132049 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C26H51NO4S -2 Marvin 26.1 7 2026-09-18 +132049 InChI InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-2 C26H51NO4S -2 Marvin 26.1 7 2026-09-18 +132049 InChIKey DDCFSFYOVZMRHL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +132060 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO4S -2 Marvin 26.1 7 2026-09-18 +132060 InChI InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H35NO4S -2 Marvin 26.1 7 2026-09-18 +132060 InChIKey YUNYSWCRLRYOPO-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 +132061 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO6S -2 Marvin 26.1 7 2026-09-18 +132061 InChI InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-2/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H35NO6S -2 Marvin 26.1 7 2026-09-18 +132061 InChIKey SSECKXODJGCASI-KUJNIBRASA-L Marvin 26.1 7 2026-09-18 +132062 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO6S -2 Marvin 26.1 7 2026-09-18 +132062 InChI InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-2/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H35NO6S -2 Marvin 26.1 7 2026-09-18 +132062 InChIKey MGJLNRAMOCXZAS-BPVVGZHASA-L Marvin 26.1 7 2026-09-18 +132063 SMILE CCCCC[C@@H]1O[C@@H]1C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132063 InChI InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132063 InChIKey FRAUAYJDJWCREF-UZZJIDQZSA-M Marvin 26.1 7 2026-09-18 +132064 SMILE CCCCC[C@@H]1O[C@H]1C(O)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +132064 InChI InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/p-1/b12-10-/t15?,16-,18-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +132064 InChIKey UZCLYICSWADYGM-VHIAHCGJSA-M Marvin 26.1 7 2026-09-18 +132065 SMILE CCCCC[C@H]1O[C@H]1C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132065 InChI InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132065 InChIKey FRAUAYJDJWCREF-FEXRMQIKSA-M Marvin 26.1 7 2026-09-18 +132067 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132067 InChI InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/p-1/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132067 InChIKey KTJVOVFOUDDZLQ-UDZUBBEJSA-M Marvin 26.1 7 2026-09-18 +132068 SMILE CCCCC[C@H]1O[C@H]1C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132068 InChI InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/p-1/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +132068 InChIKey LUBTVGBPYONJJZ-ZYWZSPIWSA-M Marvin 26.1 7 2026-09-18 +132070 SMILE CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +132070 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +132070 InChIKey URDQSJSEGRMOIT-FDMWOPBLSA-M Marvin 26.1 7 2026-09-18 +132071 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO3 -2 Marvin 26.1 7 2026-09-18 +132071 InChI InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1 C23H35NO3 -2 Marvin 26.1 7 2026-09-18 +132071 InChIKey ZECSOKFEQQDUCP-GDYZQIPQSA-L Marvin 26.1 7 2026-09-18 +132072 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO3 -1 Marvin 26.1 7 2026-09-18 +132072 InChI InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15- C24H38NO3 -1 Marvin 26.1 7 2026-09-18 +132072 InChIKey JKUDIEXTAYKJNX-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +132073 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO5 -2 Marvin 26.1 7 2026-09-18 +132073 InChI InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-2/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1 C22H33NO5 -2 Marvin 26.1 7 2026-09-18 +132073 InChIKey NZGFEPPUQFZWCS-DJNHXDDZSA-L Marvin 26.1 7 2026-09-18 +132074 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO5 -2 Marvin 26.1 7 2026-09-18 +132074 InChI InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-2/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1 C23H35NO5 -2 Marvin 26.1 7 2026-09-18 +132074 InChIKey HEDNIHSKHKFUON-RTYQQCFVSA-L Marvin 26.1 7 2026-09-18 +132075 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO5 -1 Marvin 26.1 7 2026-09-18 +132075 InChI InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1 C24H38NO5 -1 Marvin 26.1 7 2026-09-18 +132075 InChIKey OFKDGLASQWCAIZ-YLIHFPLRSA-M Marvin 26.1 7 2026-09-18 +132076 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO5 -2 Marvin 26.1 7 2026-09-18 +132076 InChI InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-2/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1 C22H33NO5 -2 Marvin 26.1 7 2026-09-18 +132076 InChIKey BBMKNIXRDCQCME-RQYADBJFSA-L Marvin 26.1 7 2026-09-18 +132077 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO5 -2 Marvin 26.1 7 2026-09-18 +132077 InChI InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-2/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1 C23H35NO5 -2 Marvin 26.1 7 2026-09-18 +132077 InChIKey PYTWJSOUEZSBDS-KWECEVBASA-L Marvin 26.1 7 2026-09-18 +132078 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO5 -1 Marvin 26.1 7 2026-09-18 +132078 InChI InChI=1S/C24H39NO5/c1-2-3-13-17-22(30-29)18-14-11-9-7-5-4-6-8-10-12-15-19-23(26)25-21-16-20-24(27)28/h4-5,8-11,14,18,22,29H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1 C24H38NO5 -1 Marvin 26.1 7 2026-09-18 +132078 InChIKey MGNPEOZYWFYMNH-ORLNMRMGSA-M Marvin 26.1 7 2026-09-18 +132079 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 +132079 InChI 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Marvin 26.1 7 2026-09-18 +132139 InChI InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m1/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 +132139 InChIKey OWHGXOODGNBQRG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +132149 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +132149 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +132149 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-18 +132151 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +132151 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +132151 InChIKey DLGJWSVWTWEWBJ-ZDLRKIOHSA-L Marvin 26.1 7 2026-09-18 +132173 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/CO C20H32O 0 Marvin 26.1 7 2026-09-18 +132173 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,13,21H,7,10-12,14-15H2,1-5H3/b9-6+,16-8+,17-13+ C20H32O 0 Marvin 26.1 7 2026-09-18 +132173 InChIKey XEMSPUZLYVPKPX-SHGBQBHBSA-N Marvin 26.1 7 2026-09-18 +132174 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +132174 InChI 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InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +132183 InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-18 +132200 SMILE CCCCC[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 +132200 InChI InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 +132200 InChIKey JHBHHPKTNQAMGQ-MHUJEVIJSA-J Marvin 26.1 7 2026-09-18 +132201 SMILE CCCCC[C@@H]1O[C@H]1\C=C\[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +132201 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +132201 InChIKey WLMZMBKVRPUYIG-CHDPIHKSSA-M Marvin 26.1 7 2026-09-18 +132210 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +132210 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +132210 InChIKey CALMUTCFVFZDOC-BHUBDZAQSA-J Marvin 26.1 7 2026-09-18 +132211 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-18 +132211 InChI InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1 C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-18 +132211 InChIKey VALAJJHDWQFMQN-YLMGTMOPSA-I Marvin 26.1 7 2026-09-18 +132218 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H29O5 -1 Marvin 26.1 7 2026-09-18 +132218 InChI InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +132218 InChIKey JIOJPWROWDJRKM-NNQKPOSRSA-M Marvin 26.1 7 2026-09-18 +132219 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +132219 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +132219 InChIKey ZPAJZAMPZXISSE-SIPVSCHGSA-M Marvin 26.1 7 2026-09-18 +132246 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-18 +132246 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 +132246 InChIKey XWCYDHJOKKGVHC-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +132248 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C12H20N3O7 1 Marvin 26.1 7 2026-09-18 +132255 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C30H42N2O2 0 Marvin 26.1 7 2026-09-18 +132255 InChI InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15- C30H42N2O2 0 Marvin 26.1 7 2026-09-18 +132255 InChIKey QJDNHGXNNRLIGA-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +132256 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCC1C([O-])=[NH+]c2ccc(O)cc12 C30H41N2O3 -1 Marvin 26.1 7 2026-09-18 +132256 InChI InChI=1S/C30H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)31-23-22-26-27-24-25(33)20-21-28(27)32-30(26)35/h6-7,9-10,12-13,15-16,20-21,24,26,33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)(H,32,35)/p-1/b7-6-,10-9-,13-12-,16-15- C30H41N2O3 -1 Marvin 26.1 7 2026-09-18 +132256 InChIKey NTJHTZJPDOWXMN-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +132259 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +132259 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+ C20H30O2 0 Marvin 26.1 7 2026-09-18 +132259 InChIKey IOELQUUUYMBPSA-RMWYGNQTSA-N Marvin 26.1 7 2026-09-18 +132278 SMILE CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132278 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24-,25+/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132278 InChIKey UURNKRUZAWHJOR-SDHSZQHLSA-N Marvin 26.1 7 2026-09-18 +132280 SMILE CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132280 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24+,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132280 InChIKey UURNKRUZAWHJOR-DSNGMDLFSA-N Marvin 26.1 7 2026-09-18 +132285 SMILE CCCCCCCC\C=C/C(O)CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132285 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-9-10-11-14-17-24(28)18-15-12-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h14,17,24-25,28-29H,5-13,15-16,18-23H2,1-4H3/b17-14-/t24?,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132285 InChIKey LXMIXPWDURHZGB-SQRAKKIQSA-N Marvin 26.1 7 2026-09-18 +132286 SMILE CCCCCCCC(O)\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132286 InChI InChI=1S/C26H52NO8P/c1-5-6-7-11-14-17-24(28)18-15-12-9-8-10-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h15,18,24-25,28-29H,5-14,16-17,19-23H2,1-4H3/b18-15-/t24?,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +132286 InChIKey AWUQKIQOTXHCGE-VVBBKONWSA-N Marvin 26.1 7 2026-09-18 +132296 SMILE C[NH2+][C@@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +132296 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +132296 InChIKey KWGRBVOPPLSCSI-WCBMZHEXSA-O Marvin 26.1 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InChI=1S/C40H58O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-17,19-29,41-42H,18,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H58O2 0 Marvin 26.1 7 2026-09-18 +132450 InChIKey NJDYXCXZPKNDPR-ABMRICDRSA-N Marvin 26.1 7 2026-09-18 +13248 SMILE [*]C(=O)Nc1ccccc1 C7H6NO 0 Marvin 26.1 7 2026-09-18 +132525 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])([O-])=O)O[C@@H]1CO C16H26N2O14P -2 Marvin 26.1 7 2026-09-18 +132529 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C20H32N4O12 1 Marvin 26.1 7 2026-09-18 +132537 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C92H153N4O72 1 Marvin 26.1 7 2026-09-18 +132569 SMILE C[C@H](C[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 +132570 SMILE C[C@H](C[*])C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H43N3O9PS 0 Marvin 26.1 7 2026-09-18 +132727 SMILE CN(C)[C@H]1[C@@H]2C[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +132727 InChI InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/p-1/t9-,11+,14-,20+,21+,22-/m0/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +132727 InChIKey FWVRSACGGAUWNP-BWOONYPSSA-M Marvin 26.1 7 2026-09-18 +132734 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)cc3cc12 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 +132734 InChI InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 +132734 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +132737 SMILE Cc1c2C[C@H]3C(=O)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 +132737 InChI InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 +132737 InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M Marvin 26.1 7 2026-09-18 +132749 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc5OCOc5cc34)Cc2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 +132749 InChI InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 +132749 InChIKey PQECCKIOFCWGRJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +132750 SMILE CCC(C)(C)O C5H12O 0 Marvin 26.1 7 2026-09-18 +132750 InChI InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 C5H12O 0 Marvin 26.1 7 2026-09-18 +132750 InChIKey MSXVEPNJUHWQHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +132752 SMILE CC(C)(O)C=C C5H10O 0 Marvin 26.1 7 2026-09-18 +132752 InChI InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C5H10O 0 Marvin 26.1 7 2026-09-18 +132752 InChIKey HNVRRHSXBLFLIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +132946 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +132946 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +132946 InChIKey ITRSBJZNLOYNNR-WZZMXTMRSA-H Marvin 26.1 7 2026-09-18 +132977 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 +132977 InChI InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 +132977 InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-I Marvin 26.1 7 2026-09-18 +132978 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +132978 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +132978 InChIKey XXRCPHNWDYEHBJ-UCJRQDITSA-I Marvin 26.1 7 2026-09-18 +132987 SMILE [NH3+][C@@H](C[S@@](=O)CC=C)C([O-])=O C6H11NO3S 0 Marvin 26.1 7 2026-09-18 +132987 InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 C6H11NO3S 0 Marvin 26.1 7 2026-09-18 +132987 InChIKey XUHLIQGRKRUKPH-DYEAUMGKSA-N Marvin 26.1 7 2026-09-18 +133000 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-18 +133000 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-18 +133000 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-18 +133003 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H29O5S -1 Marvin 26.1 7 2026-09-18 +133003 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-18 +133003 InChIKey ZMITXKRGXGRMKS-HLUDHZFRSA-M Marvin 26.1 7 2026-09-18 +133011 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +133011 InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/p-1/t12-,13-,14+,17+,21-,22+/m1/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +133011 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-M Marvin 26.1 7 2026-09-18 +133012 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 +133012 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 +133012 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-18 +133029 SMILE CCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C11H20NO2S 1 Marvin 26.1 7 2026-09-18 +133039 SMILE CCCCCCCC(=O)CC(=O)c1ccccc1N C16H23NO2 0 Marvin 26.1 7 2026-09-18 +133039 InChI InChI=1S/C16H23NO2/c1-2-3-4-5-6-9-13(18)12-16(19)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12,17H2,1H3 C16H23NO2 0 Marvin 26.1 7 2026-09-18 +133039 InChIKey ZJDQJGJPYGJSGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133041 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H19N2O4 0 Marvin 26.1 7 2026-09-18 +133042 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H17N2O4 0 Marvin 26.1 7 2026-09-18 +133043 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C12H26N3O2 2 Marvin 26.1 7 2026-09-18 +133044 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C([*])=O C12H26N5O2 2 Marvin 26.1 7 2026-09-18 +133045 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 +133050 SMILE CCCCCCCCCCCCCC(=O)NCC([*])=O C16H30NO2 0 Marvin 26.1 7 2026-09-18 +133063 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C11H16N2O5S -1 Marvin 26.1 7 2026-09-18 +133069 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C44H58N11O10 -3 Marvin 26.1 7 2026-09-18 +133069 InChI InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/p-3/t29-,30-,31-,32-,33-,34-,35-/m0/s1 C44H58N11O10 -3 Marvin 26.1 7 2026-09-18 +133069 InChIKey VCEHWDBVPZFHAG-POFDKVPJSA-K Marvin 26.1 7 2026-09-18 +133084 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +133084 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +133084 InChIKey QXCRWNZYEVOQMB-CDIPTNKSSA-M Marvin 26.1 7 2026-09-18 +133105 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H31O5S -1 Marvin 26.1 7 2026-09-18 +133105 InChI InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 C19H31O5S -1 Marvin 26.1 7 2026-09-18 +133105 InChIKey KWYNDVHEQWYGIL-KHOSGYARSA-M Marvin 26.1 7 2026-09-18 +133132 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133132 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133132 InChIKey CBOMORHDRONZRN-QLOYDKTKSA-M Marvin 26.1 7 2026-09-18 +133133 SMILE CC\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O6 -1 Marvin 26.1 7 2026-09-18 +133133 InChI InChI=1S/C20H30O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h3-4,6-7,12-13,15-19,23H,2,5,8-11,14H2,1H3,(H,21,22)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H29O6 -1 Marvin 26.1 7 2026-09-18 +133133 InChIKey LRRNKTJTXRCNJX-SAMSIYEGSA-M Marvin 26.1 7 2026-09-18 +133134 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133134 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133134 InChIKey PVTQTOGPOPGQGE-SAMSIYEGSA-M Marvin 26.1 7 2026-09-18 +133241 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]C([O-])=O C23H32N7O19P3S -4 Marvin 26.1 7 2026-09-18 +133242 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +133243 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +133300 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +133301 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PS 0 Marvin 26.1 7 2026-09-18 +133304 SMILE Nc1ccccc1C(=O)SC[C@H]([NH2+][*])C([*])=O C10H11N2O2S 1 Marvin 26.1 7 2026-09-18 +133309 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +133309 InChI 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C[C@@H](O)[C@H](NC(C)=O)C([*])=O C6H10NO3 0 Marvin 26.1 7 2026-09-18 +133377 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([*])=O C11H22N2O2S 1 Marvin 26.1 7 2026-09-18 +133378 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C([*])=O C13H23N2O3S 0 Marvin 26.1 7 2026-09-18 +133379 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C([*])=O C13H23N2O3S 0 Marvin 26.1 7 2026-09-18 +133380 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C([*])=O C11H22N2O2S 1 Marvin 26.1 7 2026-09-18 +133382 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C([*])=O C16H21N2O3S 0 Marvin 26.1 7 2026-09-18 +133383 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([*])=O C14H20N2O2S 1 Marvin 26.1 7 2026-09-18 +133384 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C16H21N2O4S 0 Marvin 26.1 7 2026-09-18 +133385 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C14H20N2O3S 1 Marvin 26.1 7 2026-09-18 +133386 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C18H22N3O3S 0 Marvin 26.1 7 2026-09-18 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CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C([*])=O C8H16N2O3S 1 Marvin 26.1 7 2026-09-18 +133402 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C([*])=O C12H21N2O3S 0 Marvin 26.1 7 2026-09-18 +133403 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C([*])=O C10H20N2O2S 1 Marvin 26.1 7 2026-09-18 +133404 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C([*])=O C11H19N2O4S 0 Marvin 26.1 7 2026-09-18 +133405 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([*])=O C9H18N2O3S 1 Marvin 26.1 7 2026-09-18 +133406 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C([*])=O C13H25N3O3S 1 Marvin 26.1 7 2026-09-18 +133407 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C11H24N3O2S 2 Marvin 26.1 7 2026-09-18 +133408 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +133408 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +133408 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CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 +133417 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H45N4O18PS 0 Marvin 26.1 7 2026-09-18 +133419 SMILE CC(C)C(=O)c1c(O)cc(O)cc1O C10H12O4 0 Marvin 26.1 7 2026-09-18 +133419 InChI InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 +133419 InChIKey BNEBXEZRBLYBCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133424 SMILE CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +133424 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +133424 InChIKey TUXFWOHFPFBNEJ-GJGHEGAFSA-M Marvin 26.1 7 2026-09-18 +133442 SMILE [NH3+]C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +133443 SMILE [NH3+]C[C@@H](CC[C@H]([NH2+][*])C([*])=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H24N2O7 2 Marvin 26.1 7 2026-09-18 +133452 SMILE [NH3+]C[C@@H](CC[C@H]([NH2+][*])C([*])=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H34N2O12 2 Marvin 26.1 7 2026-09-18 +133455 SMILE CCCCCCC\C=C\C=O C10H18O 0 Marvin 26.1 7 2026-09-18 +133455 InChI InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ C10H18O 0 Marvin 26.1 7 2026-09-18 +133455 InChIKey MMFCJPPRCYDLLZ-CMDGGOBGSA-N Marvin 26.1 7 2026-09-18 +133456 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H48NO7P 0 Marvin 26.1 7 2026-09-18 +133456 InChI InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 C26H48NO7P 0 Marvin 26.1 7 2026-09-18 +133456 InChIKey WKQNRCYKYCKESD-YVHLTTHBSA-N Marvin 26.1 7 2026-09-18 +133457 SMILE CCCCC\C=C\C(C)=O C9H16O 0 Marvin 26.1 7 2026-09-18 +133457 InChI InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ C9H16O 0 Marvin 26.1 7 2026-09-18 +133457 InChIKey HDKLIZDXVUCLHQ-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +133470 SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +133479 SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2S 1 Marvin 26.1 7 2026-09-18 +133482 SMILE [O-]C(=O)C[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +133482 InChI InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m0/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +133482 InChIKey VAFNMNRKDDAKRM-NSHDSACASA-K Marvin 26.1 7 2026-09-18 +133491 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +133491 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +133491 InChIKey WZXSCLOEBAZOTJ-ATDYAINCSA-K Marvin 26.1 7 2026-09-18 +133497 SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 +133497 InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 +133497 InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +133499 SMILE CSCC\C(=C\C([O-])=O)C([O-])=O C7H8O4S -2 Marvin 26.1 7 2026-09-18 +133499 InChI InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/b5-4- C7H8O4S -2 Marvin 26.1 7 2026-09-18 +133499 InChIKey FCGNCJNTFRMBQY-PLNGDYQASA-L Marvin 26.1 7 2026-09-18 +133500 SMILE CSCCC\C(=C\C([O-])=O)C([O-])=O C8H10O4S -2 Marvin 26.1 7 2026-09-18 +133500 InChI InChI=1S/C8H12O4S/c1-13-4-2-3-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5- C8H10O4S -2 Marvin 26.1 7 2026-09-18 +133500 InChIKey RQAOZCCKOFEXBK-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 +133501 SMILE CSCCCC(C(O)C([O-])=O)C([O-])=O C8H12O5S -2 Marvin 26.1 7 2026-09-18 +133501 InChI InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2 C8H12O5S -2 Marvin 26.1 7 2026-09-18 +133501 InChIKey SQXVIIOPMYSNCP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +133506 SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +133507 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 +133509 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +133510 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +133514 SMILE CCCCCCC(O)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 +133514 InChI InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 +133514 InChIKey JKRDADVRIYVCCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133519 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H39O8 -1 Marvin 26.1 7 2026-09-18 +133519 InChI InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H39O8 -1 Marvin 26.1 7 2026-09-18 +133519 InChIKey ZJYZOWMDMWQJIV-WWLGJQRMSA-M Marvin 26.1 7 2026-09-18 +133524 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +133524 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +133524 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133529 SMILE [NH3+]CCc1ccc(OS([O-])(=O)=O)c(O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +133529 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +133529 InChIKey DEKNNWJXAQTLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133577 SMILE CC(C)CC(O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-18 +133577 InChI InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1 C6H11O3 -1 Marvin 26.1 7 2026-09-18 +133577 InChIKey LVRFTAZAXQPQHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133598 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +133598 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +133598 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-18 +133603 SMILE CS([O-])=O CH3O2S -1 Marvin 26.1 7 2026-09-18 +133603 InChI InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1 CH3O2S -1 Marvin 26.1 7 2026-09-18 +133603 InChIKey XNEFVTBPCXGIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133606 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H82O13P -1 Marvin 26.1 7 2026-09-18 +133606 InChI InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H82O13P -1 Marvin 26.1 7 2026-09-18 +133606 InChIKey KRTOMQDUKGRFDJ-ZAHDIIMDSA-M Marvin 26.1 7 2026-09-18 +133618 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)[C@@H](O)CCCC([O-])=O C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 +133618 InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 +133618 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-18 +133661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +133661 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +133661 InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-M Marvin 26.1 7 2026-09-18 +133673 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-18 +133673 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-18 +133673 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +133674 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-18 +133674 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-18 +133674 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133681 SMILE CCc1ccc(OS([O-])(=O)=O)cc1 C8H9O4S -1 Marvin 26.1 7 2026-09-18 +133681 InChI InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1 C8H9O4S -1 Marvin 26.1 7 2026-09-18 +133681 InChIKey DWZGLEPNCRFCEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133696 SMILE C[NH2+][C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20N2O7 0 Marvin 26.1 7 2026-09-18 +133696 InChI InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1 C21H20N2O7 0 Marvin 26.1 7 2026-09-18 +133696 InChIKey IIHPMGDKNZPGON-QYAMTVPHSA-N Marvin 26.1 7 2026-09-18 +133697 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 +133697 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 +133697 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-18 +133723 SMILE Oc1cc(O)c2cccc(O)c2c1O C10H8O4 0 Marvin 26.1 7 2026-09-18 +133723 InChI InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 +133723 InChIKey JNLWKNHLUVQHPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133732 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-18 +133732 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-18 +133732 InChIKey DBHKHNGBVGWQJE-USWSLJGRSA-N Marvin 26.1 7 2026-09-18 +133738 SMILE CCCCC(O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-18 +133738 InChI InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1 C6H11O3 -1 Marvin 26.1 7 2026-09-18 +133738 InChIKey NYHNVHGFPZAZGA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133741 SMILE CCCCCCCCC\C=C\C=O C12H22O 0 Marvin 26.1 7 2026-09-18 +133741 InChI InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ C12H22O 0 Marvin 26.1 7 2026-09-18 +133741 InChIKey SSNZFFBDIMUILS-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 +133743 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +133743 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +133743 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +133752 SMILE [NH3+][C@@H](CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 +133752 InChI InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 +133752 InChIKey JPKNLFVGUZRHOB-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +133756 SMILE COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3c(-c3c(OC)cc4cc5OC(C)(O)CC(=O)c5c(O)c4c3OC)c2c1 C32H30O12 0 Marvin 26.1 7 2026-09-18 +133756 InChI InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3 C32H30O12 0 Marvin 26.1 7 2026-09-18 +133756 InChIKey VIFQAHKDYKZMMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133763 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2O1 C14H12O6 0 Marvin 26.1 7 2026-09-18 +133763 InChI InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-18 +133763 InChIKey RTYDQIKVNMHQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133768 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133768 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133768 InChIKey XUKIKVBUXFVHNV-PVBZBVPYSA-J Marvin 26.1 7 2026-09-18 +133769 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](CC(=O)[C@@H]1C\C=C/CCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133769 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133769 InChIKey XUKIKVBUXFVHNV-APJWUDRJSA-J Marvin 26.1 7 2026-09-18 +133771 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](CC1=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133771 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133771 InChIKey RJCPXHXLCWWGHO-PVBZBVPYSA-J Marvin 26.1 7 2026-09-18 +133772 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@H](CC1=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133772 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 +133772 InChIKey RJCPXHXLCWWGHO-APJWUDRJSA-J Marvin 26.1 7 2026-09-18 +133778 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +133778 InChI InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +133778 InChIKey JVRABWKGNATXPC-HQRJMKCBSA-N Marvin 26.1 7 2026-09-18 +133795 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +133795 InChI InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +133795 InChIKey BNHQALRBDJVUQB-YTQNUIGOSA-M Marvin 26.1 7 2026-09-18 +133796 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133796 InChI InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11-14,16,19,21,25H,2-4,9-10,15,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1 C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133796 InChIKey ISPMDQHJXOPONJ-RUPKWMQGSA-M Marvin 26.1 7 2026-09-18 +133797 SMILE CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133797 InChI InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133797 InChIKey PQYYUXHETXYOCV-UCMLWGQMSA-M Marvin 26.1 7 2026-09-18 +133798 SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCCCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133798 InChI InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,15-12-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133798 InChIKey XHMXFEYXNLBDKE-GZVODVPDSA-M Marvin 26.1 7 2026-09-18 +133799 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133799 InChI InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h6-7,10-16,19,21,25H,2-5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b7-6-,13-10-,14-11-,15-12-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-18 +133799 InChIKey UFJZZVIIOQTESD-OTAJNUQNSA-M Marvin 26.1 7 2026-09-18 +133812 SMILE CCC(O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +133812 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17?,18-,19-/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +133812 InChIKey ZPAJZAMPZXISSE-JXZUESEDSA-M Marvin 26.1 7 2026-09-18 +133819 SMILE CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +133819 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H31O3 -1 Marvin 26.1 7 2026-09-18 +133819 InChIKey HNICUWMFWZBIFP-BSZOFBHHSA-M Marvin 26.1 7 2026-09-18 +133820 SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +133820 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H31O3 -1 Marvin 26.1 7 2026-09-18 +133820 InChIKey NPDSHTNEKLQQIJ-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 +133821 SMILE CC\C=C/C[C@@H](O)\C=C\C=C/C=C/C=C/C(O)C(O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133821 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18?,19?/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133821 InChIKey ZZMKOZNTEJVKRY-GUBQSTNLSA-M Marvin 26.1 7 2026-09-18 +133822 SMILE CC[C@@H](O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133822 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18?,19?/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +133822 InChIKey AOPOCGPBAIARAV-OFVAGIAISA-M Marvin 26.1 7 2026-09-18 +133825 SMILE COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 C16H16O6 0 Marvin 26.1 7 2026-09-18 +133825 InChI InChI=1S/C16H16O6/c1-16(19)7-10(17)14-12(22-16)5-8-4-9(20-2)6-11(21-3)13(8)15(14)18/h4-6,18-19H,7H2,1-3H3 C16H16O6 0 Marvin 26.1 7 2026-09-18 +133825 InChIKey ZYTKFYQKQVYVMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133867 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 +133867 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 +133867 InChIKey XTZSKDGCELJMAX-RVJRVLLYSA-H Marvin 26.1 7 2026-09-18 +133892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 +133892 InChI InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-/m1/s1 C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 +133892 InChIKey KFPAGFLTIOIHLD-WDHAKQNGSA-H Marvin 26.1 7 2026-09-18 +133898 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12 C22H13N3O4 -2 Marvin 26.1 7 2026-09-18 +133898 InChI InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2 C22H13N3O4 -2 Marvin 26.1 7 2026-09-18 +133898 InChIKey FZDVNXHYGMEEDT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +133899 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O6 -1 Marvin 26.1 7 2026-09-18 +133899 InChI InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +133899 InChIKey CXDIKCDVBUPCCG-HCCKYKKOSA-M Marvin 26.1 7 2026-09-18 +133900 SMILE CCCCC[C@H](OO)[C@H](OO)\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +133900 InChI InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +133900 InChIKey USYFDKIQMRDNHC-PEPUZGFWSA-M Marvin 26.1 7 2026-09-18 +133902 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])N1C=CC(=O)NC1=O C9H10N2O7P -1 Marvin 26.1 7 2026-09-18 +133903 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +133903 InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +133903 InChIKey NNPWRKSGORGTIM-HCCKYKKOSA-M Marvin 26.1 7 2026-09-18 +133907 SMILE OSC#N CHNOS 0 Marvin 26.1 7 2026-09-18 +133907 InChI InChI=1S/CHNOS/c2-1-4-3/h3H CHNOS 0 Marvin 26.1 7 2026-09-18 +133907 InChIKey ZCZCOXLLICTZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133927 SMILE [O-]P([O-])(=O)OCC=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 +133927 InChI InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 +133927 InChIKey LSAQVYAXNBXMMR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +133928 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 C22H18N4O4 0 Marvin 26.1 7 2026-09-18 +133928 InChI InChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30) C22H18N4O4 0 Marvin 26.1 7 2026-09-18 +133928 InChIKey CKBGWXPNAUCVQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133929 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2c(Cl)cccc12)c1c[nH]c2c(Cl)cccc12 C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 +133929 InChI InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32) C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 +133929 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133930 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 +133930 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +133930 InChIKey WJIQCDPCDVWDDE-WZNAKSSCSA-N Marvin 26.1 7 2026-09-18 +133931 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133931 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133931 InChIKey OSXOPUBJJDUAOJ-MBYQGORISA-M Marvin 26.1 7 2026-09-18 +133932 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133932 InChI InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133932 InChIKey BCTXZWCPBLWCRV-ZYADFMMDSA-M Marvin 26.1 7 2026-09-18 +133933 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133933 InChI InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133933 InChIKey DCFKVKFLEPMEGT-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 +133934 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133934 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +133934 InChIKey YYZNJWZRJUGQCW-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 +133935 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 +133935 InChI InChI=1S/C22H34O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,14,16,20-21H,2,5-6,11-13,15,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,16-14- C22H33O3 -1 Marvin 26.1 7 2026-09-18 +133935 InChIKey LKOFAUCMWTWGQQ-OUVYEZRBSA-M Marvin 26.1 7 2026-09-18 +133936 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 +133936 InChI InChI=1S/C22H34O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,12,14-15,20-21H,2,4,9-11,13,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-3-,15-12- C22H33O3 -1 Marvin 26.1 7 2026-09-18 +133936 InChIKey QQYGVFSESLSOGB-JRGWTXQPSA-M Marvin 26.1 7 2026-09-18 +133937 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 +133937 InChI InChI=1S/C22H34O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,11-12,14-15,20-21H,2,5,8-10,13,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,14-11-,15-12- C22H33O3 -1 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +133940 InChI InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H38O6S -2 Marvin 26.1 7 2026-09-18 +133940 InChIKey AXDXVEYHEODSPN-HVATVPOCSA-L Marvin 26.1 7 2026-09-18 +133941 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O C22H44O6 0 Marvin 26.1 7 2026-09-18 +133941 InChI InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 C22H44O6 0 Marvin 26.1 7 2026-09-18 +133941 InChIKey NYWGYGGFNSPMLY-GXKXQWPPSA-N Marvin 26.1 7 2026-09-18 +133942 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)c(O)cc34)[C@@H]1CC[C@@H]2O C18H23O6S -1 Marvin 26.1 7 2026-09-18 +133942 InChI InChI=1S/C18H24O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,17,19-20H,2-7H2,1H3,(H,21,22,23)/p-1/t11-,12+,14-,17-,18-/m0/s1 C18H23O6S -1 Marvin 26.1 7 2026-09-18 +133942 InChIKey SAURDTOTDJOGPE-XSSYPUMDSA-M Marvin 26.1 7 2026-09-18 +133948 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C=C\C(C\C=C/C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-18 +133948 InChI InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13-/t20-,21?/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-18 +133948 InChIKey ALQAYVWWNWCFEN-KKEDPRABSA-M Marvin 26.1 7 2026-09-18 +133949 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C\C(C\C=C/C\C=C/CCC([O-])=O)OO C22H33O6 -1 Marvin 26.1 7 2026-09-18 +133949 InChI InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1 C22H33O6 -1 Marvin 26.1 7 2026-09-18 +133949 InChIKey OBXRYBLVMCAPKM-WRMGERKZSA-M Marvin 26.1 7 2026-09-18 +133950 SMILE CC\C=C/CC(OO)\C=C\C=C/C=C\C(C\C=C/CCCCCC([O-])=O)OO C22H33O6 -1 Marvin 26.1 7 2026-09-18 +133950 InChI InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,6,8-13,17-18,20-21,25-26H,2,4-5,7,14-16,19H2,1H3,(H,23,24)/p-1/b9-8-,10-3-,11-6-,17-12+,18-13- C22H33O6 -1 Marvin 26.1 7 2026-09-18 +133950 InChIKey CLKAMUBRHDJOAX-OKNVVHAFSA-M Marvin 26.1 7 2026-09-18 +133952 SMILE CC(=O)CC1=CC([O-])=CC(=O)O1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +133952 InChI InChI=1S/C8H8O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h3-4,10H,2H2,1H3/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +133952 InChIKey STVPTNMFKNDFLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +133958 SMILE CCc1c(C)c(O)c(C)c(O)c1C=O C11H14O3 0 Marvin 26.1 7 2026-09-18 +133958 InChI InChI=1S/C11H14O3/c1-4-8-6(2)10(13)7(3)11(14)9(8)5-12/h5,13-14H,4H2,1-3H3 C11H14O3 0 Marvin 26.1 7 2026-09-18 +133958 InChIKey UVMVOFJDJJPWBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +133959 SMILE COc1c([*])c([*])c(C2=C([*])Oc3c([*])c([*])c([*])c([*])c3C2=O)c([*])c1[*] C16H3O3 0 Marvin 26.1 7 2026-09-18 +133968 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O17P3 -2 Marvin 26.1 7 2026-09-18 +133969 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1O[*] C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 +133970 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/c1cc(\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C47H62NO8P 0 Marvin 26.1 7 2026-09-18 +133972 SMILE [O-][N+](=O)C[*] CH2NO2 0 Marvin 26.1 7 2026-09-18 +133974 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +133974 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +133974 InChIKey SJVWVCVZWMJXOK-TWMXWPQVSA-M Marvin 26.1 7 2026-09-18 +133975 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +133975 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +133975 InChIKey VNYSSYRCGWBHLG-CTOJTRLNSA-M Marvin 26.1 7 2026-09-18 +133977 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 +133977 InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 +133977 InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 +133978 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)C#C C20H23O5S -1 Marvin 26.1 7 2026-09-18 +133978 InChI InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1 C20H23O5S -1 Marvin 26.1 7 2026-09-18 +133978 InChIKey WLGIWVFFGMPRLM-SLHNCBLASA-M Marvin 26.1 7 2026-09-18 +133979 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC(CO)CO)[C@@H](O)CC1=O C23H38O7 0 Marvin 26.1 7 2026-09-18 +133979 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 +133979 InChIKey OCYWGBZEVKVWBQ-PQGWWSFGSA-N Marvin 26.1 7 2026-09-18 +133985 SMILE CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +133985 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +133985 InChIKey JDSRHVWSAMTSSN-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 +133987 SMILE CC\C=C/C[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +133987 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +133987 InChIKey UYQGVDXDXBAABN-YVCRHRKHSA-M Marvin 26.1 7 2026-09-18 +133989 SMILE CC\C=C/C\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +133989 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +133989 InChIKey RYAKCZURVOCRAI-JZTOSSBESA-M Marvin 26.1 7 2026-09-18 +133991 SMILE CC[C@H](OO)\C=C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO C18H29O6 -1 Marvin 26.1 7 2026-09-18 +133991 InChI InChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/p-1/b7-6-,12-8+,14-10+/t16-,17-/m0/s1 C18H29O6 -1 Marvin 26.1 7 2026-09-18 +133991 InChIKey MFVHQYMRUDEPIO-NYOLHIHQSA-M Marvin 26.1 7 2026-09-18 +133992 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C20H36NO3 -1 Marvin 26.1 7 2026-09-18 +133992 InChI InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b10-9- C20H36NO3 -1 Marvin 26.1 7 2026-09-18 +133992 InChIKey HPFXACZRFJDURI-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +133993 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +133993 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +133993 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +133995 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=CC(=O)C[C@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 +133995 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +133995 InChIKey VEXDOCFQMVMPHJ-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +133996 SMILE COc1cc2c(C[NH+]3CC[C@]22C=CC(=O)C[C@@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 +133996 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +133996 InChIKey VEXDOCFQMVMPHJ-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 +134001 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 +134001 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 +134001 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +134019 SMILE OO[*]C(O)=O CH2O4 0 Marvin 26.1 7 2026-09-18 +134020 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C27H42NO3 -1 Marvin 26.1 7 2026-09-18 +134020 InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1 C27H42NO3 -1 Marvin 26.1 7 2026-09-18 +134020 InChIKey UWKNPULCJWBBDD-JRUKXMRZSA-M Marvin 26.1 7 2026-09-18 +134022 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C29H39NO3 -2 Marvin 26.1 7 2026-09-18 +134022 InChI InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO3 -2 Marvin 26.1 7 2026-09-18 +134022 InChIKey YHLNAFGXMQKMQX-CYPURTGSSA-L Marvin 26.1 7 2026-09-18 +134031 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CO)C([O-])=O C21H37NO4 -2 Marvin 26.1 7 2026-09-18 +134031 InChI InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-2/b10-9-/t19-/m0/s1 C21H37NO4 -2 Marvin 26.1 7 2026-09-18 +134031 InChIKey MBDKGXAMSZIDKF-VJIACCKLSA-L Marvin 26.1 7 2026-09-18 +134033 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 +134033 InChI InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 +134033 InChIKey ZHVSXWCIYWYBQP-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 +134035 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-18 +134035 InChI InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-18 +134035 InChIKey UMOAAMQGRRCHPA-GJCOWUBNSA-M Marvin 26.1 7 2026-09-18 +134041 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C20H37NO3 -2 Marvin 26.1 7 2026-09-18 +134041 InChI InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)/p-2 C20H37NO3 -2 Marvin 26.1 7 2026-09-18 +134041 InChIKey UEYROBDNFIWNST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +134042 SMILE CCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C18H32NO3 -1 Marvin 26.1 7 2026-09-18 +134042 InChI InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)/p-1/b8-7- C18H32NO3 -1 Marvin 26.1 7 2026-09-18 +134042 InChIKey YWPIANMBCWTPEE-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 +134051 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](CCCCCCC([O-])=O)OO C20H33O4 -1 Marvin 26.1 7 2026-09-18 +134051 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-10,13,16,19,23H,2-5,8,11-12,14-15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-13+/t19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +134051 InChIKey FPEWUPLSXZKPMU-NAFMLRNLSA-M Marvin 26.1 7 2026-09-18 +134052 SMILE CCCCC\C=C/C\C=C/C(OO)\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +134052 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-10-13-16-19(24-23)17-14-11-8-9-12-15-18-20(21)22/h6-7,13-14,16-17,19,23H,2-5,8-12,15,18H2,1H3,(H,21,22)/p-1/b7-6-,16-13-,17-14- C20H33O4 -1 Marvin 26.1 7 2026-09-18 +134052 InChIKey PLVFLCHPIRQAAD-NOWHTQDTSA-M Marvin 26.1 7 2026-09-18 +134053 SMILE CCCCC\C=C/C=C/C(C\C=C/CCCCCCC([O-])=O)OO C20H33O4 -1 Marvin 26.1 7 2026-09-18 +134053 InChI InChI=1S/C20H34O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h7,10-11,13-14,16,19,23H,2-6,8-9,12,15,17-18H2,1H3,(H,21,22)/p-1/b10-7-,14-11-,16-13+ C20H33O4 -1 Marvin 26.1 7 2026-09-18 +134053 InChIKey XXJNUAYGKYFCTM-KMHGCERFSA-M Marvin 26.1 7 2026-09-18 +134054 SMILE CCCCC\C=C/C\C=C/C=C1\O[C@@H]1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +134054 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15,19H,2-5,8,11,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-,18-15-/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +134054 InChIKey PVKOQJATMIOZNV-DXJGWMFSSA-M Marvin 26.1 7 2026-09-18 +134055 SMILE CC\C=C/C[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +134055 InChI InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 +134055 InChIKey YZBZORUZOSCZRN-DCUPSMFCSA-M Marvin 26.1 7 2026-09-18 +134056 SMILE CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 +134056 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +134056 InChIKey FKUQDPQMNVKDHV-GXIKJMEPSA-M Marvin 26.1 7 2026-09-18 +134057 SMILE CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 +134057 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h3-4,6-7,9,11-16,18,21,25H,2,5,8,10,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 +134057 InChIKey YBZVZSNFGOPPCL-SKSHMZPZSA-M Marvin 26.1 7 2026-09-18 +134058 SMILE CCCCCCCCCCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 +134058 InChI InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)/p-1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 +134058 InChIKey TWJJFOWLTIEYFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +134059 SMILE CCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C26H42N2O2 0 Marvin 26.1 7 2026-09-18 +134059 InChI InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) C26H42N2O2 0 Marvin 26.1 7 2026-09-18 +134059 InChIKey AKQOZSXOPVLUHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134064 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H44N2O2 0 Marvin 26.1 7 2026-09-18 +134064 InChI InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h9-10,18-19,22-23,30-31H,2-8,11-17,20-21H2,1H3,(H,29,32)/b10-9- C28H44N2O2 0 Marvin 26.1 7 2026-09-18 +134064 InChIKey LCQKHZYXPCLVBI-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +134065 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H46N2O2 0 Marvin 26.1 7 2026-09-18 +134065 InChI InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) C28H46N2O2 0 Marvin 26.1 7 2026-09-18 +134065 InChIKey FKWHKBXVLNKTGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134070 SMILE CCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C14H18N2O2 0 Marvin 26.1 7 2026-09-18 +134070 InChI InChI=1S/C14H18N2O2/c1-2-3-14(18)15-7-6-10-9-16-13-5-4-11(17)8-12(10)13/h4-5,8-9,16-17H,2-3,6-7H2,1H3,(H,15,18) C14H18N2O2 0 Marvin 26.1 7 2026-09-18 +134070 InChIKey RJNBGVJXJBZVJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134072 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C53H102NO9P -2 Marvin 26.1 7 2026-09-18 +134072 InChI InChI=1S/C53H104NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59)/p-2/t50-/m1/s1 C53H102NO9P -2 Marvin 26.1 7 2026-09-18 +134072 InChIKey KYTVUROWHYYKEL-VCZQVZGSSA-L Marvin 26.1 7 2026-09-18 +134079 SMILE CC\C=C/C\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 +134079 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +134079 InChIKey FKUQDPQMNVKDHV-CLXNAOOQSA-M Marvin 26.1 7 2026-09-18 +134086 SMILE O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 +134087 SMILE [O-]c1c([o+]c2c([*])c([*])c([*])c([*])c2c1[*])-c1c([*])c([*])c([*])c([*])c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 +134088 SMILE O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 +134089 SMILE O[C@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 +134090 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C22H37N2O16 0 Marvin 26.1 7 2026-09-18 +134093 SMILE CC([O-])=NCP(O)([O-])=O C3H6NO4P -2 Marvin 26.1 7 2026-09-18 +134093 InChI InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-2 C3H6NO4P -2 Marvin 26.1 7 2026-09-18 +134093 InChIKey FDNUAHPLMXZWLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +134098 SMILE C[C@@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-18 +134098 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m0/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-18 +134098 InChIKey UIQSKEDQPSEGAU-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +134099 SMILE C[C@@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-18 +134099 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m0/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-18 +134099 InChIKey OWNNFWRGXJDEEX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +134102 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +134102 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +134102 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +134103 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N[C@@H](CC(C)C)C([O-])=O C26H42NO3 -1 Marvin 26.1 7 2026-09-18 +134103 InChI InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1 C26H42NO3 -1 Marvin 26.1 7 2026-09-18 +134103 InChIKey WNCPUJGFGSAQTQ-FBDUAZINSA-M Marvin 26.1 7 2026-09-18 +134110 SMILE CC\C=C/C\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +134110 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +134110 InChIKey RYAKCZURVOCRAI-TYAFUOHSSA-M Marvin 26.1 7 2026-09-18 +134116 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +134116 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +134116 InChIKey DKPMWHFRUGMUKF-GDYCBZMLSA-M Marvin 26.1 7 2026-09-18 +134119 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +134119 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +134119 InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-M Marvin 26.1 7 2026-09-18 +134121 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H]([C@@H](C)CC)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-18 +134121 InChI InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-18 +134121 InChIKey TYWACVZIFBZIQZ-BSFUXZNJSA-M Marvin 26.1 7 2026-09-18 +134122 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C23H38NO5 -3 Marvin 26.1 7 2026-09-18 +134122 InChI InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H38NO5 -3 Marvin 26.1 7 2026-09-18 +134122 InChIKey UUFVSGRELDGPGL-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 +134124 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +134124 InChI InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +134124 InChIKey DAKYVYUAVGJDRK-FPUZENINSA-M Marvin 26.1 7 2026-09-18 +134176 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C45H78NO6P 0 Marvin 26.1 7 2026-09-18 +134176 InChI InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 C45H78NO6P 0 Marvin 26.1 7 2026-09-18 +134176 InChIKey DSANZEHUTZKIEB-JOSSBAKDSA-N Marvin 26.1 7 2026-09-18 +134178 SMILE C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +134178 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 +134178 InChIKey KGUMXGDKXYTTEY-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 +134185 SMILE C\C(\C=C\C1=C(C)[C@@H](O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +134185 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +134185 InChIKey KGUMXGDKXYTTEY-CJJLNRCZSA-M Marvin 26.1 7 2026-09-18 +134186 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H25O3 -1 Marvin 26.1 7 2026-09-18 +134186 InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H25O3 -1 Marvin 26.1 7 2026-09-18 +134186 InChIKey GGCUJPCCTQNTJF-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 +134197 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 +134197 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 +134197 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +134198 SMILE COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 +134198 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +134198 InChIKey ABSDACFLIMOXJY-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +134199 SMILE COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 +134199 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +134199 InChIKey ABSDACFLIMOXJY-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +134208 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C17H23N2O7 1 Marvin 26.1 7 2026-09-18 +134210 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-18 +134210 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m1/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 +134210 InChIKey KGPAYJZAMGEDIQ-QGZVFWFLSA-O Marvin 26.1 7 2026-09-18 +134211 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 +134211 InChI InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +134211 InChIKey YXWQTVWJNHKSCC-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +134212 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +134212 InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +134212 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +134213 SMILE COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4-c2cc1OC C22H28NO4 1 Marvin 26.1 7 2026-09-18 +134213 InChI InChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1/t16-/m0/s1 C22H28NO4 1 Marvin 26.1 7 2026-09-18 +134213 InChIKey WKHHFWJJIRCXHA-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +134214 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +134214 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +134214 InChIKey DWJZKGYQNOQQEZ-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +134215 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 +134215 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 +134215 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +134217 SMILE COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc3OCOc3c4-c2c1O C20H22NO4 1 Marvin 26.1 7 2026-09-18 +134217 InChI InChI=1S/C20H21NO4/c1-21(2)7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(23-3)19(22)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/p+1/t13-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-18 +134217 InChIKey PQVMQKAGJGBKQC-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +134225 SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2 0 Marvin 26.1 7 2026-09-18 +134233 SMILE C\C(\C=C\C1=C(C)[C@@H](O)CC[C@]1(C)CO)=C/C=C/C(/C)=C/C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +134233 InChI InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+/t18-,20+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +134233 InChIKey DGCPGJKPROZYMN-RGKDZJHZSA-M Marvin 26.1 7 2026-09-18 +134248 SMILE CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +134248 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +134248 InChIKey PLWDMWAXENHPLY-LILDEJAOSA-M Marvin 26.1 7 2026-09-18 +134249 SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 +134251 SMILE COc1c(O)c([*])c([*])c([*])c1[*] C7H4O2 0 Marvin 26.1 7 2026-09-18 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2026-09-18 +134259 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C99H183N3O28P2 -4 Marvin 26.1 7 2026-09-18 +134259 InChI 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InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +134284 InChIKey GSXOAOHZAIYLCY-HCWXCVPCSA-L Marvin 26.1 7 2026-09-18 +134289 SMILE COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c1ccc(O)cc1 C21H22O5 0 Marvin 26.1 7 2026-09-18 +134289 InChI InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ C21H22O5 0 Marvin 26.1 7 2026-09-18 +134289 InChIKey ORXQGKIUCDPEAJ-YRNVUSSQSA-N Marvin 26.1 7 2026-09-18 +134302 SMILE CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O C20H20O5 0 Marvin 26.1 7 2026-09-18 +134302 InChI InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ C20H20O5 0 Marvin 26.1 7 2026-09-18 +134302 InChIKey FUSADYLVRMROPL-UXBLZVDNSA-N Marvin 26.1 7 2026-09-18 +134308 SMILE COc1cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c(O)c1CC=C(C)C C21H22O5 0 Marvin 26.1 7 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InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 +134326 InChIKey ASABIRFQGVWRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134340 SMILE CCC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-18 +134340 InChI InChI=1S/C16H22O4/c1-5-10(4)15(19)14-13(18)8-12(17)11(16(14)20)7-6-9(2)3/h6,8,10,17-18,20H,5,7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +134340 InChIKey KYHKDOKSARWIDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134341 SMILE CC(C)CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-18 +134341 InChI InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +134341 InChIKey LWLGKGHHVBVDKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134342 SMILE CC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C15H20O4 0 Marvin 26.1 7 2026-09-18 +134342 InChI InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 C15H20O4 0 Marvin 26.1 7 2026-09-18 +134342 InChIKey IOBXAMCSYCVNET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134343 SMILE CC(C)CC(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-18 +134343 InChI InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-18 +134343 InChIKey LSDULPZJLTZEFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +134344 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +134344 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +134344 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +134345 SMILE CC(C)CC(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C21H30O4 0 Marvin 26.1 7 2026-09-18 +134345 InChI InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-18 +134345 InChIKey NQYBQBZOHCACCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134346 SMILE CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C([*])=O)c1O C17H21O4 0 Marvin 26.1 7 2026-09-18 +134347 SMILE CC(C)(C=C)[C@]12C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=N[C@]13N(O)c1ccccc21 C22H20N5O4 -1 Marvin 26.1 7 2026-09-18 +134347 InChI InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/p-1/b16-9+/t21-,22-/m1/s1 C22H20N5O4 -1 Marvin 26.1 7 2026-09-18 +134347 InChIKey YEVSOYBNHBOQJZ-GCTRCSCRSA-M Marvin 26.1 7 2026-09-18 +134348 SMILE CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C22H28O4 -1 Marvin 26.1 7 2026-09-18 +134349 SMILE CC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C25H35O4 -1 Marvin 26.1 7 2026-09-18 +134349 InChI InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1 C25H35O4 -1 Marvin 26.1 7 2026-09-18 +134349 InChIKey UNCDMWKTFLUPHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +134350 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@H]1O[*] C14H27N3O18P3 -1 Marvin 26.1 7 2026-09-18 +134351 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](O[*])[C@H]2[NH2+][*])[C@@H](O)[C@H](O[*])[C@H]1[NH2+][*] C14H27N3O18P3 -1 Marvin 26.1 7 2026-09-18 +134352 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-18 +134352 InChI InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-18 +134352 InChIKey QXPOWGXRDUFAQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +134353 SMILE CC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C20H28O4 0 Marvin 26.1 7 2026-09-18 +134353 InChI InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3 C20H28O4 0 Marvin 26.1 7 2026-09-18 +134353 InChIKey KKFIZYKKQLWBKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134354 SMILE CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C21H30O4 0 Marvin 26.1 7 2026-09-18 +134354 InChI InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-18 +134354 InChIKey VXESUOYBWMDWCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +134356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-18 +134356 InChI InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H58O2 0 Marvin 26.1 7 2026-09-18 +134356 InChIKey HAMLBJAJFRKXHQ-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 +134357 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2c(C)cccc2c1O C42H60O2 0 Marvin 26.1 7 2026-09-18 +134357 InChI InChI=1S/C42H60O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28,43-44H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H60O2 0 Marvin 26.1 7 2026-09-18 +134357 InChIKey OCLDWCUJKRHBTH-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 +134358 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C=CC(=O)Oc12 C19H22O3 0 Marvin 26.1 7 2026-09-18 +134358 InChI InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3/b14-7+ C19H22O3 0 Marvin 26.1 7 2026-09-18 +134358 InChIKey QPMKRRUDQIKGNH-VGOFMYFVSA-N Marvin 26.1 7 2026-09-18 +134359 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)c(O)cc2C=CC(=O)Oc12 C19H22O4 0 Marvin 26.1 7 2026-09-18 +134359 InChI InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-9-15-18(22)16(20)11-14-8-10-17(21)23-19(14)15/h5,7-8,10-11,20,22H,4,6,9H2,1-3H3/b13-7+ C19H22O4 0 Marvin 26.1 7 2026-09-18 +134359 InChIKey UFGRMMQWQBIHJB-NTUHNPAUSA-N Marvin 26.1 7 2026-09-18 +134371 SMILE CC(C)=CCc1c(O)cc(O)c(C([*])=O)c1O C12H13O4 0 Marvin 26.1 7 2026-09-18 +134386 SMILE Oc1cc(O)c(C([*])=O)c(O)c1 C7H5O4 0 Marvin 26.1 7 2026-09-18 +134389 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-18 +134389 InChI InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16?,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 +134389 InChIKey CWVRQJBCBCTFLT-CIVPZROJSA-N Marvin 26.1 7 2026-09-18 +134390 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H37O20 -1 Marvin 26.1 7 2026-09-18 +134390 InChI InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21?,22-,23-,24-/m0/s1 C24H37O20 -1 Marvin 26.1 7 2026-09-18 +134390 InChIKey JMDPLHPAGLYHCI-PQVUBFRASA-M Marvin 26.1 7 2026-09-18 +134391 SMILE Oc1c(O)c(Cl)c(Cl)cc1Cl C6H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +134391 InChI 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InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(55)46(60)76-30-29-49-37(56)27-28-50-44(59)41(58)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-40(71-73(61,62)63)39(57)45(70-36)54-34-53-38-42(48)51-33-52-43(38)54/h33-36,39-41,45,55,57-58H,4-32H2,1-3H3,(H,49,56)(H,50,59)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35?,36-,39-,40-,41+,45-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +134414 InChIKey LVZUJAQAVMAPMT-RVNPWDOLSA-I Marvin 26.1 7 2026-09-18 +134467 SMILE [NH3+][C@@H](C=C)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +134467 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 +134467 InChIKey RQVLGLPAZTUBKX-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +134601 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=O C31H60NO9P 0 Marvin 26.1 7 2026-09-18 +134601 InChI InChI=1S/C31H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h25,29H,5-24,26-28H2,1-4H3/t29-/m1/s1 C31H60NO9P 0 Marvin 26.1 7 2026-09-18 +134601 InChIKey ZFFOCRIWYYAJIJ-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 +134607 SMILE CC(CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H82O2 0 Marvin 26.1 7 2026-09-18 +134607 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-18 +134607 InChIKey SJOKRFJLUXNKIK-ISIUCFNPSA-N Marvin 26.1 7 2026-09-18 +134610 SMILE N[C@@H](C[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +134610 InChI InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t4-,5-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +134610 InChIKey XYQHCOGLGSNTNV-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +134616 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(O)ccc1O)C([O-])=NCC([O-])=O)C([O-])=O C16H18N3O8S -3 Marvin 26.1 7 2026-09-18 +134616 InChI InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H18N3O8S -3 Marvin 26.1 7 2026-09-18 +134616 InChIKey PBSYQNUIZQXWAE-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 +134621 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[*]OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H77NO10 0 Marvin 26.1 7 2026-09-18 +134624 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[*]OC(=O)CCCCCCC[C@@H](OO)\C=C\C=C/CCCCC C43H77NO12 0 Marvin 26.1 7 2026-09-18 +134626 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[*]OC(=O)CCCCCCC[C@H]1O[C@@H]1\C=C\[C@H](O)CCCCC C43H77NO12 0 Marvin 26.1 7 2026-09-18 +134628 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-18 +134628 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 +134628 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-18 +134629 SMILE CC[C@H](C)\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-18 +134629 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 +134629 InChIKey SEWWFHKIKWFJNV-YIWIKUPCSA-N Marvin 26.1 7 2026-09-18 +134630 SMILE CC[C@H](C)C#N C5H9N 0 Marvin 26.1 7 2026-09-18 +134630 InChI InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 C5H9N 0 Marvin 26.1 7 2026-09-18 +134630 InChIKey RCEJCSULJQNRQQ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +134632 SMILE CSCCCC[C@H]([NH3+])C([O-])=O C7H15NO2S 0 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26.1 7 2026-09-18 +134667 InChIKey PBLLFERESQOVTJ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +134668 SMILE CSCCCCCC[C@H](NO)C([O-])=O C9H18NO3S -1 Marvin 26.1 7 2026-09-18 +134668 InChI InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO3S -1 Marvin 26.1 7 2026-09-18 +134668 InChIKey CGCGAIDHWUSRHO-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +134669 SMILE CSCCCCCC[C@H](N(O)O)C([O-])=O C9H18NO4S -1 Marvin 26.1 7 2026-09-18 +134669 InChI InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO4S -1 Marvin 26.1 7 2026-09-18 +134669 InChIKey BMIHHOYYQXWVEG-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +134670 SMILE CSCCCCCCC[C@H](NO)C([O-])=O C10H20NO3S -1 Marvin 26.1 7 2026-09-18 +134670 InChI InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 C10H20NO3S -1 Marvin 26.1 7 2026-09-18 +134670 InChIKey DPWLWTOLQTUIJL-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 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CC12CCC3C(CCC4C[C@H](CCC34C)OC([*])=O)C1CCC2[*] C20H30O2 0 Marvin 26.1 7 2026-09-18 +136107 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136107 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-14-17-28-29(63-28)18-15-12-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136107 InChIKey LXSGFLHDCXXEGX-RNHTUXGESA-I Marvin 26.1 7 2026-09-18 +136115 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136115 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-11-14-17-28-29(63-28)18-15-12-9-8-10-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8,10-12,14-15,26-30,34-36,40,51-52H,4-7,9,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136115 InChIKey RYFQYGWUOLMBGD-ZJAXWMFPSA-I Marvin 26.1 7 2026-09-18 +136117 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136117 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-14-17-28-29(63-28)18-15-12-10-8-6-7-9-11-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h6,8-9,11-12,15,26-30,34-36,40,51-52H,4-5,7,10,13-14,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b8-6-,11-9-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136117 InChIKey CLMDPNDRJQGMHA-CFXBMLJWSA-I Marvin 26.1 7 2026-09-18 +136179 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +136179 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 +136179 InChIKey ZNJFBWYDHIGLCU-QKMQQOOLSA-M Marvin 26.1 7 2026-09-18 +136180 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +136180 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14-,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +136180 InChIKey IBZYPBGPOGJMBF-QPERPISQSA-L Marvin 26.1 7 2026-09-18 +136181 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)[C@H]1C\C=C/CCO)C([O-])=O C18H27NO5 -2 Marvin 26.1 7 2026-09-18 +136181 InChI InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14-,17-/m0/s1 C18H27NO5 -2 Marvin 26.1 7 2026-09-18 +136181 InChIKey TXHIPUZLOILIIU-RAJZRIHCSA-L Marvin 26.1 7 2026-09-18 +136182 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +136182 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 +136182 InChIKey RZGFUGXQKMEMOO-SZXTZRQCSA-M Marvin 26.1 7 2026-09-18 +136183 SMILE CC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO4 -1 Marvin 26.1 7 2026-09-18 +136184 SMILE CC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +136184 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3- C12H17O3 -1 Marvin 26.1 7 2026-09-18 +136184 InChIKey ZNJFBWYDHIGLCU-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +136282 SMILE CCCCCCCCCC(CCCCCCCC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C36H67O4 -1 Marvin 26.1 7 2026-09-18 +136282 InChI InChI=1S/C36H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h14-15,34H,3-13,16-33H2,1-2H3,(H,37,38)/p-1/b15-14- C36H67O4 -1 Marvin 26.1 7 2026-09-18 +136282 InChIKey PGKKGBQMNNEIHV-PFONDFGASA-M Marvin 26.1 7 2026-09-18 +136286 SMILE CCCCCCCCCC(O)CCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +136286 InChI 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InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-28-29(63-28)18-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136351 InChIKey FDUSGMKUHAQABN-SDASWALNSA-I Marvin 26.1 7 2026-09-18 +136369 SMILE CCCCCCCCCCCCCC(CCCC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C34H63O4 -1 Marvin 26.1 7 2026-09-18 +136369 InChI InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/p-1/b15-13- C34H63O4 -1 Marvin 26.1 7 2026-09-18 +136369 InChIKey HADGPAWFBKHJNM-SQFISAMPSA-M Marvin 26.1 7 2026-09-18 +136370 SMILE CCCCCCCCCCCCCC(O)CCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +136370 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +136370 InChIKey YTITYUDOZJUZBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +136373 SMILE CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC([O-])=O C36H69O4 -1 Marvin 26.1 7 2026-09-18 +136373 InChI InChI=1S/C36H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)/p-1 C36H69O4 -1 Marvin 26.1 7 2026-09-18 +136373 InChIKey NQJLCZWOOVLQNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +136389 SMILE CCCCCCCCCCCCCC(CCCC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C36H67O4 -1 Marvin 26.1 7 2026-09-18 +136389 InChI InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/p-1/b17-16- C36H67O4 -1 Marvin 26.1 7 2026-09-18 +136389 InChIKey FQZBGGYKEFIGPO-MSUUIHNZSA-M Marvin 26.1 7 2026-09-18 +136398 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C17H27NO14 -1 Marvin 26.1 7 2026-09-18 +136407 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136407 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(49)19-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-16,18,27-30,34-36,40,49,52-53H,4-7,10,13,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-,18-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136407 InChIKey VDAITPNJZVEIAO-KUFUXVTLSA-I Marvin 26.1 7 2026-09-18 +136408 SMILE CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136408 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-12-15-18-29(49)19-16-13-10-8-9-11-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-13,15-16,19,27-30,34-36,40,49,52-53H,4-8,14,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b11-9-,13-10-,15-12-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136408 InChIKey YCBRDAYQJTVLNF-ZHCDMPKSSA-I Marvin 26.1 7 2026-09-18 +136409 SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136409 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h6-7,10-13,16,19,27-30,34-36,40,49,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b7-6-,12-10-,13-11-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136409 InChIKey KEQIHYBJSHYRHT-YJSRCDSJSA-I Marvin 26.1 7 2026-09-18 +136410 SMILE CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +136410 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +136410 InChIKey OSXOPUBJJDUAOJ-SDRHCZSHSA-M Marvin 26.1 7 2026-09-18 +136411 SMILE CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +136411 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +136411 InChIKey OSXOPUBJJDUAOJ-MWEXLPNRSA-M Marvin 26.1 7 2026-09-18 +136412 SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C5H7O6P -2 Marvin 26.1 7 2026-09-18 +136413 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](O)[C@H]1O C15H20N5O12P2 -1 Marvin 26.1 7 2026-09-18 +136414 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](O)[C@H]1O C20H27N5O18P3 -2 Marvin 26.1 7 2026-09-18 +136415 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C10H14O12P2 -3 Marvin 26.1 7 2026-09-18 +136416 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C5H8O3 0 Marvin 26.1 7 2026-09-18 +136418 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 +136419 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O15P3 -3 Marvin 26.1 7 2026-09-18 +136420 SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H7O8P2 -3 Marvin 26.1 7 2026-09-18 +136422 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-18 +136422 InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-18 +136422 InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 +136436 SMILE Oc1[nH]c2ccccc2c1CC([O-])=O C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +136436 InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,11,14H,5H2,(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +136436 InChIKey CBECDMSAFNHLHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +136439 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +136439 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +136439 InChIKey YKIOHMXLFWMWKD-JJUYGIQRSA-M Marvin 26.1 7 2026-09-18 +136441 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +136441 InChI InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +136441 InChIKey QHOKDYBJJBDJGY-BVILWSOJSA-M Marvin 26.1 7 2026-09-18 +136443 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +136443 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,12-3-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +136443 InChIKey RGZIXZYRGZWDMI-QXBXTPPVSA-M Marvin 26.1 7 2026-09-18 +136444 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C([O-])=NCC([O-])=O)C([O-])=O C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 +136444 InChI InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-3/b25-17+/t13-,15-/m0/s1 C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 +136444 InChIKey RAKAOQJZHXOSHL-FZRQNGHYSA-K Marvin 26.1 7 2026-09-18 +136445 SMILE [O-][N+]([O-])=CCc1c[nH]c2ccccc12 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +136445 InChI InChI=1S/C10H9N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2/q-1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +136445 InChIKey NQEXWLFOCGZKAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +136447 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 +136447 InChI InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 +136447 InChIKey DMZSTCRTOPLDAY-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 +136461 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCC\C=C/CCC C36H69NO3 0 Marvin 26.1 7 2026-09-18 +136461 InChI InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1 C36H69NO3 0 Marvin 26.1 7 2026-09-18 +136461 InChIKey LBBFOWQGVUEADU-PLAFRHTASA-N Marvin 26.1 7 2026-09-18 +136486 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 +136486 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +136486 InChIKey DBPZYKHQDWKORQ-SINUOACOSA-N Marvin 26.1 7 2026-09-18 +136492 SMILE CCc1cccc(CC)c1[NH+]=C([O-])CCl C12H16ClNO 0 Marvin 26.1 7 2026-09-18 +136492 InChI InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) C12H16ClNO 0 Marvin 26.1 7 2026-09-18 +136492 InChIKey LBJVHMAYBNQJBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +136494 SMILE CCc1cccc(C)c1[NH+]=C([O-])CCl C11H14ClNO 0 Marvin 26.1 7 2026-09-18 +136494 InChI InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14) C11H14ClNO 0 Marvin 26.1 7 2026-09-18 +136494 InChIKey SMINYPCTNJDYGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +136507 SMILE CC1=C(C=C)C([O-])=N\C1=C/C1=[NH+]/C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 +136507 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13-,26-14- C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 +136507 InChIKey FGIWERLBODFBEY-WFBNZKAHSA-L Marvin 26.1 7 2026-09-18 +136508 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/N=C(C(=O)c4[nH]c(C=O)c(C=C)c4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C34H31N4O7 -3 Marvin 26.1 7 2026-09-18 +136508 InChI InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35,37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-3/b25-13-,27-14- C34H31N4O7 -3 Marvin 26.1 7 2026-09-18 +136508 InChIKey LMLDNIVBTHTSFX-POPOVHIPSA-K Marvin 26.1 7 2026-09-18 +136509 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +136509 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b25-13-,26-14-,29-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +136509 InChIKey TXGRNAAVTFLEFF-IONLHYSMSA-K Marvin 26.1 7 2026-09-18 +136510 SMILE CC1C([O-])=NC(\C=C2/[NH+]=C(/C=C3\[N-]\C(=C/C4=NC(=O)C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)C(C=C)=C2C)=C1C=C C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +136510 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41,42,43)/p-3/b24-14- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +136510 InChIKey LTJDYHCOXKWPDD-OYKKKHCWSA-K Marvin 26.1 7 2026-09-18 +136511 SMILE O.O.[Mn] MnO2 0 Marvin 26.1 7 2026-09-18 +136511 InChI InChI=1S/Mn.2H2O/h;2*1H2 MnO2 0 Marvin 26.1 7 2026-09-18 +136511 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +136512 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C=O)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H27MgN4O5 -1 Marvin 26.1 7 2026-09-18 +136513 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C(O)O)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O6 -1 Marvin 26.1 7 2026-09-18 +136514 SMILE [NH3+]Cc1c[nH]c2ccccc12 C9H11N2 1 Marvin 26.1 7 2026-09-18 +136514 InChI InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2/p+1 C9H11N2 1 Marvin 26.1 7 2026-09-18 +136514 InChIKey JXYGLMATGAAIBU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +136515 SMILE C[NH2+]Cc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 +136515 InChI InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +136515 InChIKey BIFJNBXQXNWYOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +136516 SMILE C[NH+](C)CC1=CNc2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 +136516 InChI InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 +136516 InChIKey OCDGBSUVYYVKQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +136517 SMILE CC1=C(C=C)C(\C=C2/N\C(=C/C3=[NH+]/C(=C\c4[nH]cc(C=C)c4C)/C(C)=C3CCC([O-])=O)C(CCC([O-])=O)=C2C)=[NH+]C1C=C C35H38N4O4 0 Marvin 26.1 7 2026-09-18 +136517 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,36,39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b29-15-,30-16-,33-17- C35H38N4O4 0 Marvin 26.1 7 2026-09-18 +136517 InChIKey XCXDCXFCDADSKR-VTRMHZAASA-N Marvin 26.1 7 2026-09-18 +136518 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +136518 InChI InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +136518 InChIKey BZHBNLOEUZEUOA-LOWVWBTDSA-N Marvin 26.1 7 2026-09-18 +136520 SMILE CNc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C C17H21N5O6 0 Marvin 26.1 7 2026-09-18 +136520 InChI InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1 C17H21N5O6 0 Marvin 26.1 7 2026-09-18 +136520 InChIKey PWZSYWZSTDXLFL-SCRDCRAPSA-N Marvin 26.1 7 2026-09-18 +136521 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)N=C([O-])C3=Nc2cc1C C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 +136521 InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 +136521 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M Marvin 26.1 7 2026-09-18 +136522 SMILE CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +136522 InChI InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21)/p-1/b14-11-,15-12- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +136522 InChIKey GIJZWHLTBMCTJV-GFCQZRJLSA-M Marvin 26.1 7 2026-09-18 +136523 SMILE CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +136523 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +136523 InChIKey RXLAEFPIBOZBTL-UNXCDKAXSA-M Marvin 26.1 7 2026-09-18 +136524 SMILE CCCCC\C=C/C(O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +136524 InChI InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b8-6-,9-7-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +136524 InChIKey SAKQICHVWOJSNI-BWWNDVLWSA-M Marvin 26.1 7 2026-09-18 +136527 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 +136527 InChI InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 +136527 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-18 +136539 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +136539 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +136539 InChIKey KJYIVXDPWBUJBQ-UHHGALCXSA-M Marvin 26.1 7 2026-09-18 +136541 SMILE OC(CC([O-])=O)(CP(O)([O-])=O)C([O-])=O C5H6O8P -3 Marvin 26.1 7 2026-09-18 +136541 InChI InChI=1S/C5H9O8P/c6-3(7)1-5(10,4(8)9)2-14(11,12)13/h10H,1-2H2,(H,6,7)(H,8,9)(H2,11,12,13)/p-3/t5-/m0/s1 C5H6O8P -3 Marvin 26.1 7 2026-09-18 +136541 InChIKey PHYKLCHCKYTLRX-YFKPBYRVSA-K Marvin 26.1 7 2026-09-18 +136542 SMILE Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1 C19H18O6 0 Marvin 26.1 7 2026-09-18 +136542 InChI InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19+/m0/s1 C19H18O6 0 Marvin 26.1 7 2026-09-18 +136542 InChIKey CGEORJKFOZSMEZ-MBZVMHRFSA-N Marvin 26.1 7 2026-09-18 +136543 SMILE Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(O)c(O)c1 C18H18O6 0 Marvin 26.1 7 2026-09-18 +136543 InChI InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1 C18H18O6 0 Marvin 26.1 7 2026-09-18 +136543 InChIKey OQSOTSIYXPYTRE-YDOWWZDFSA-N Marvin 26.1 7 2026-09-18 +136545 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 +136562 SMILE 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InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-18 +136641 InChIKey MUOHJTRCBBDUOW-QXYWQCSFSA-M Marvin 26.1 7 2026-09-18 +136642 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O8 -1 Marvin 26.1 7 2026-09-18 +136642 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-18 +136642 InChIKey MTKNDAQYHASLID-FNUZHIFDSA-M Marvin 26.1 7 2026-09-18 +136649 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136649 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136649 InChIKey UZKIAJMSMKLBQE-JRSYHJKYSA-M Marvin 26.1 7 2026-09-18 +136650 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136650 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136650 InChIKey FQYGGFDZJFIDPU-JRSYHJKYSA-M Marvin 26.1 7 2026-09-18 +136653 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +136653 InChI InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +136653 InChIKey AZIGEYVZEVXWAD-NZGURKHLSA-M Marvin 26.1 7 2026-09-18 +136654 SMILE CCCCC\C=C/[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +136654 InChI InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b8-6-,9-7-,16-13-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +136654 InChIKey SAKQICHVWOJSNI-ABTNKUQXSA-M Marvin 26.1 7 2026-09-18 +136655 SMILE CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +136655 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +136655 InChIKey HNICUWMFWZBIFP-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 +136661 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +136661 InChI InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/p-1/b12-11+/t15-,16+,17+,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +136661 InChIKey LDUBDFDZFOQXGF-HTGUDJHRSA-M Marvin 26.1 7 2026-09-18 +136663 SMILE OCCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +136663 InChI InChI=1S/C20H32O5/c21-15-7-3-4-8-17(22)13-11-16-12-14-19(23)18(16)9-5-1-2-6-10-20(24)25/h11-14,16-18,21-22H,1-10,15H2,(H,24,25)/p-1/b13-11+/t16-,17-,18+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +136663 InChIKey UVENTFXDEXEMMD-OLMSDWHISA-M Marvin 26.1 7 2026-09-18 +136668 SMILE OC[C@@H](O)C(=O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 +136668 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +136668 InChIKey CODPBKJMVNZFKR-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +136669 SMILE OC[C@H](O)C(=O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 +136669 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +136669 InChIKey CODPBKJMVNZFKR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +136670 SMILE OCC(=O)[C@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 +136670 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +136670 InChIKey SCSGVVIUUUPOOJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +136673 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-18 +136673 InChI InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-18 +136673 InChIKey NIKZPECGCSUSBV-RWUBDERLSA-M Marvin 26.1 7 2026-09-18 +136698 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +136698 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +136698 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-I Marvin 26.1 7 2026-09-18 +136700 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 +136700 InChI InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 +136700 InChIKey DABYNUYNLLSQQV-QROUSYAVSA-I Marvin 26.1 7 2026-09-18 +136701 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +136701 InChI InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +136701 InChIKey DUXMITADCRRTKI-REQADMJUSA-I Marvin 26.1 7 2026-09-18 +136703 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136703 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136703 InChIKey URZYEVFFDFMJGU-BEVXJUHISA-I Marvin 26.1 7 2026-09-18 +136704 SMILE CCC([O-])=N[C@@H](CCSC)C([O-])=O C8H13NO3S -2 Marvin 26.1 7 2026-09-18 +136704 InChI InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-2/t6-/m0/s1 C8H13NO3S -2 Marvin 26.1 7 2026-09-18 +136704 InChIKey RBAAEQRITQHPJM-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +136707 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2CO)[C@@H]1NC(C)=O C25H42N3O17 1 Marvin 26.1 7 2026-09-18 +136708 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)[C@@H]1NC(C)=O C25H41N3O20P -1 Marvin 26.1 7 2026-09-18 +136709 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H44N3O17 1 Marvin 26.1 7 2026-09-18 +136710 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H43N3O20P -1 Marvin 26.1 7 2026-09-18 +136712 SMILE CC(C)(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +136712 InChI InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +136712 InChIKey FCMKBHDFOPWWQK-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +136714 SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H13N2O7 -2 Marvin 26.1 7 2026-09-18 +136716 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +136717 SMILE [O-]C(=O)[C@H](CCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H13N2O10P -3 Marvin 26.1 7 2026-09-18 +136731 SMILE NC1=NC(=O)N(C=C1CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 +136742 SMILE OC[C@@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 +136742 InChI InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11-,12-,14+,15+/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 +136742 InChIKey DMTGFWVSBPXWQU-MJPWOAHQSA-M Marvin 26.1 7 2026-09-18 +136743 SMILE CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H39O15 -1 Marvin 26.1 7 2026-09-18 +136743 InChI InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 C23H39O15 -1 Marvin 26.1 7 2026-09-18 +136743 InChIKey VGKUTDQBPZMQAK-KADMOUQGSA-M Marvin 26.1 7 2026-09-18 +136749 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 +136749 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 +136749 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-18 +136751 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 +136751 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-/m1/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 +136751 InChIKey BBDKIROTABXPPX-FLRLBIABSA-L Marvin 26.1 7 2026-09-18 +136753 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 +136753 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 +136753 InChIKey BBDKIROTABXPPX-YVZJFKFKSA-L Marvin 26.1 7 2026-09-18 +136756 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 +136756 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 +136756 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-18 +136757 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +136758 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +136759 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136759 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +136759 InChIKey KECDKXTVBMMQTC-FZQSAGNESA-I Marvin 26.1 7 2026-09-18 +136760 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +136761 SMILE [O-]C(=O)[C@H](CCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H14N2O6 -1 Marvin 26.1 7 2026-09-18 +136763 SMILE [NH3+]CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H18N3O5 0 Marvin 26.1 7 2026-09-18 +136765 SMILE [NH3+][C@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +136765 InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +136765 InChIKey ZGUNAGUHMKGQNY-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +136766 SMILE CC([O-])=N[C@H](C([O-])=O)c1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 +136766 InChI InChI=1S/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/p-2/t9-/m0/s1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 +136766 InChIKey VKDFZMMOLPIWQQ-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +136769 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +136798 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=S)NC1=O C9H10N2O7PS -1 Marvin 26.1 7 2026-09-18 +136799 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C10H12N2O7PS -1 Marvin 26.1 7 2026-09-18 +136805 SMILE COc1cccc(C=O)c1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +136805 InChI InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +136805 InChIKey WMPDAIZRQDCGFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +136810 SMILE OCC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +136810 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1- C12H17O4 -1 Marvin 26.1 7 2026-09-18 +136810 InChIKey RZGFUGXQKMEMOO-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +136811 SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 +136811 InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1- C12H16O7S -2 Marvin 26.1 7 2026-09-18 +136811 InChIKey MLUJBNROAVANKK-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +136812 SMILE CC(O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +136812 InChI InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/p-1/b3-2- C12H17O4 -1 Marvin 26.1 7 2026-09-18 +136812 InChIKey KLPBEXRQJBKPDM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +136813 SMILE CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 +136813 InChI InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- C12H16O7S -2 Marvin 26.1 7 2026-09-18 +136813 InChIKey XOANNBHPTKIFSM-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +136822 SMILE OC[C@H]1O[C@@H]2OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OC[C@H]5O[C@H](O[C@@H]([C@@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O C24H40O20 0 Marvin 26.1 7 2026-09-18 +136822 InChI InChI=1S/C24H40O20/c25-1-5-11(29)19-17(35)21(39-5)37-3-7-9(27)14(32)16(34)24(42-7)44-20-12(30)6(2-26)40-22(18(20)36)38-4-8-10(28)13(31)15(33)23(41-8)43-19/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1 C24H40O20 0 Marvin 26.1 7 2026-09-18 +136822 InChIKey NIFXVRWMHZPIFE-KCLHJWPFSA-N Marvin 26.1 7 2026-09-18 +136823 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +136823 InChI InChI=1S/C24H42O21/c25-1-5-9(27)14(32)17(35)22(42-5)39-4-8-11(29)15(33)18(36)24(44-8)45-20-12(30)6(2-26)43-23(19(20)37)40-3-7-10(28)13(31)16(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20+,21?,22+,23+,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +136823 InChIKey WUWPXNNUBKKWHD-ZPWXTSRPSA-N Marvin 26.1 7 2026-09-18 +136829 SMILE [O-][N+]([O-])=CCc1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +136829 InChI InChI=1S/C8H8NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/q-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +136829 InChIKey SZJBTJJIJPNWMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +136830 SMILE [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 +136830 InChI InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 +136830 InChIKey FRNQPMDCZLCKPZ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 +136831 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C([O-])=NCC([O-])=O C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 +136831 InChI InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/p-1/b19-13+/t11-/m0/s1 C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 +136831 InChIKey PQEHILHGDWJAOT-YODGCNRUSA-M Marvin 26.1 7 2026-09-18 +136832 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 +136832 InChI InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/p-1/t11-,13?/m0/s1 C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 +136832 InChIKey KRSCQOPJLNSQDL-AMGKYWFPSA-M Marvin 26.1 7 2026-09-18 +136833 SMILE [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC=O C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 +136833 InChI InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)/p-4 C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 +136833 InChIKey YCHNXNZRJSWRAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +136834 SMILE C[N+](C)(C)[C@@H](Cc1cnc(SO)[nH]1)C([O-])=O C9H15N3O3S 0 Marvin 26.1 7 2026-09-18 +136834 InChI InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O3S 0 Marvin 26.1 7 2026-09-18 +136834 InChIKey ZLPHHLCGSBYNCO-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +136840 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C55H74N4O5 0 Marvin 26.1 7 2026-09-18 +136840 InChI InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/m1/s1 C55H74N4O5 0 Marvin 26.1 7 2026-09-18 +136840 InChIKey CQIKWXUXPNUNDV-QJHQLPLASA-N Marvin 26.1 7 2026-09-18 +136841 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 +136841 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 +136841 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +136842 SMILE CC[C@H](C)[C@@H]1[NH+]=C(O)[C-](C(C)=O)C1=O C10H15NO3 0 Marvin 26.1 7 2026-09-18 +136842 InChI InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/p+1/t5-,8-/m0/s1 C10H15NO3 0 Marvin 26.1 7 2026-09-18 +136842 InChIKey RMVICHDKDSPVFL-XNCJUZBTSA-O Marvin 26.1 7 2026-09-18 +136853 SMILE [*]C(=O)CC([*])OC([*])=O C4H3O3 0 Marvin 26.1 7 2026-09-18 +136856 SMILE [NH3+][C@@H](COC(=O)CCC([O-])=O)C([O-])=O C7H10NO6 -1 Marvin 26.1 7 2026-09-18 +136856 InChI InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1 C7H10NO6 -1 Marvin 26.1 7 2026-09-18 +136856 InChIKey ZAHSBRLHJRVFAU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +136857 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C16H27N2O11 0 Marvin 26.1 7 2026-09-18 +136875 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O[*] C10H16NO8 0 Marvin 26.1 7 2026-09-18 +136876 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O9 0 Marvin 26.1 7 2026-09-18 +136876 InChI InChI=1S/C13H16O9/c14-4-8-9(17)10(18)11(19)13(21-8)22-12(20)5-1-2-6(15)7(16)3-5/h1-3,8-11,13-19H,4H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O9 0 Marvin 26.1 7 2026-09-18 +136876 InChIKey MOBYACALHPXMHU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +136877 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(O)C(=O)NC1=O C9H10N2O9P -1 Marvin 26.1 7 2026-09-18 +136878 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC[*] C22H39N3O9PS 0 Marvin 26.1 7 2026-09-18 +136879 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(OCC([O-])=O)C(=O)NC1=O C11H11N2O11P -2 Marvin 26.1 7 2026-09-18 +136882 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136882 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136882 InChIKey UZKIAJMSMKLBQE-PHEYUCJMSA-M Marvin 26.1 7 2026-09-18 +136883 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136883 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136883 InChIKey CZGFLAQOJPXVRV-SQFONMOTSA-M Marvin 26.1 7 2026-09-18 +136884 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136884 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136884 InChIKey FQYGGFDZJFIDPU-PHEYUCJMSA-M Marvin 26.1 7 2026-09-18 +136885 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136885 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136885 InChIKey UZKIAJMSMKLBQE-FFLBMIEMSA-M Marvin 26.1 7 2026-09-18 +136886 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136886 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136886 InChIKey FQYGGFDZJFIDPU-FFLBMIEMSA-M Marvin 26.1 7 2026-09-18 +136887 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 +136887 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 +136887 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-18 +136888 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=N[C@H](CC1=N2)[C@@H](CC([O-])=O)[C@@H]5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 +136888 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 +136888 InChIKey IEHAGFYMCUVQAF-MYQROCLPSA-G Marvin 26.1 7 2026-09-18 +136890 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 +136890 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 +136890 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +136891 SMILE [*]C1=C(C(=O)c2c([*])c([*])c([*])c([*])c2O1)c1cc([*])c([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 +136896 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3 -3 Marvin 26.1 7 2026-09-18 +136897 SMILE CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H33N3O12PS -1 Marvin 26.1 7 2026-09-18 +136899 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-18 +136899 InChI InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-18 +136899 InChIKey ZTJBLIAPAIPNJE-BWGRGVIUSA-M Marvin 26.1 7 2026-09-18 +136900 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H47O11 -1 Marvin 26.1 7 2026-09-18 +136900 InChI InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O11 -1 Marvin 26.1 7 2026-09-18 +136900 InChIKey AIUGVBWFKAVAIZ-SXYQVCRBSA-M Marvin 26.1 7 2026-09-18 +136901 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-18 +136901 InChI InChI=1S/C30H48O10/c1-14(4-9-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)18-7-8-19-17-6-5-15-12-16(31)10-11-29(15,2)20(17)13-21(32)30(18,19)3/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-18 +136901 InChIKey MZVCLCMWDVOQAH-GYSLYLNXSA-M Marvin 26.1 7 2026-09-18 +136902 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O9 -1 Marvin 26.1 7 2026-09-18 +136902 InChI InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O9 -1 Marvin 26.1 7 2026-09-18 +136902 InChIKey YRGNGOBHHWKRFH-VYACWCJYSA-M Marvin 26.1 7 2026-09-18 +136903 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-18 +136903 InChI InChI=1S/C30H48O10/c1-14(4-7-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-16-13-21(32)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-18 +136903 InChIKey GSKDKHGYQRRKMF-HHUAQUJWSA-M Marvin 26.1 7 2026-09-18 +136904 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O11 -1 Marvin 26.1 7 2026-09-18 +136904 InChI InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H47O11 -1 Marvin 26.1 7 2026-09-18 +136904 InChIKey XPBXRQXFXJGCIA-RAJUUOCTSA-M Marvin 26.1 7 2026-09-18 +136905 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O10 -2 Marvin 26.1 7 2026-09-18 +136905 InChI InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H46O10 -2 Marvin 26.1 7 2026-09-18 +136905 InChIKey MAXKTGFGXCXJFY-HHUAQUJWSA-L Marvin 26.1 7 2026-09-18 +136906 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O11 -2 Marvin 26.1 7 2026-09-18 +136906 InChI InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/p-2/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28-,29-,30-/m1/s1 C30H46O11 -2 Marvin 26.1 7 2026-09-18 +136906 InChIKey XVNRNIWARCALGY-UAUNMXJXSA-L Marvin 26.1 7 2026-09-18 +136907 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[C@H](O)C[*] C22H39N3O10PS 0 Marvin 26.1 7 2026-09-18 +136908 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[C@@H](O)[C@H](O)[*] C22H39N3O11PS 0 Marvin 26.1 7 2026-09-18 +136910 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC=O 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C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C31H44O14 -2 Marvin 26.1 7 2026-09-18 +136916 InChI InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)/p-2/t12-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,28-,29+,30-,31-/m0/s1 C31H44O14 -2 Marvin 26.1 7 2026-09-18 +136916 InChIKey HCBFNYJWBTZVOD-ZLLOFXDPSA-L Marvin 26.1 7 2026-09-18 +136931 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)cc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136931 InChI InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136931 InChIKey JHQREQGUZKWDML-OBRRSLBQSA-M Marvin 26.1 7 2026-09-18 +136933 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)cc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136933 InChI InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +136933 InChIKey JWRIQYSRJXLEHG-OBRRSLBQSA-M Marvin 26.1 7 2026-09-18 +136936 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H20O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-7,12-16,18-21H,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 C16H20O8 0 Marvin 26.1 7 2026-09-18 +136949 InChIKey PJFKUPRDDXTASO-FAOXUISGSA-N Marvin 26.1 7 2026-09-18 +136965 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H46O9 -2 Marvin 26.1 7 2026-09-18 +136965 InChI InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H46O9 -2 Marvin 26.1 7 2026-09-18 +136965 InChIKey GIQXKAXWRLHLDD-VYACWCJYSA-L Marvin 26.1 7 2026-09-18 +136966 SMILE CC12CCC3C(CCC4[C@@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3 -1 Marvin 26.1 7 2026-09-18 +136967 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)cc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-18 +136967 InChI InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-18 +136967 InChIKey OSGKEDCKMGOZOQ-FKYASPJISA-M Marvin 26.1 7 2026-09-18 +136969 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-18 +136969 InChI InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,18-21,23,26-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,18+,19+,20-,21+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-18 +136969 InChIKey QAOFTFHHOWYCDI-WOKPNQEWSA-M Marvin 26.1 7 2026-09-18 +136970 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)ccc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-18 +136970 InChI InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-18 +136970 InChIKey XSEHSKUBWMKIFT-ATASCAFHSA-M Marvin 26.1 7 2026-09-18 +136971 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H31O9 -1 Marvin 26.1 7 2026-09-18 +136971 InChI InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C25H31O9 -1 Marvin 26.1 7 2026-09-18 +136971 InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-M Marvin 26.1 7 2026-09-18 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COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H33O9 -1 Marvin 26.1 7 2026-09-18 +136974 InChI InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-18 +136974 InChIKey LLCPFVIBUZJITJ-GVEMAFOVSA-M Marvin 26.1 7 2026-09-18 +136975 SMILE COc1c(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc12 C19H26O3 0 Marvin 26.1 7 2026-09-18 +136975 InChI InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +136975 InChIKey BCWZIZLVBYHFES-PYEWSWHRSA-N Marvin 26.1 7 2026-09-18 +136976 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc12 C25H33O9 -1 Marvin 26.1 7 2026-09-18 +136976 InChI InChI=1S/C25H34O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,17-20,22,24,26-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/p-1/t12-,13-,15+,17+,18+,19+,20-,22+,24-,25+/m1/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-18 +136976 InChIKey KBFMKDGMUPKRND-UTXOSXIHSA-M Marvin 26.1 7 2026-09-18 +136977 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C22H31N5O23P4 -3 Marvin 26.1 7 2026-09-18 +136978 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1O[*] C23H33N5O23P4 -3 Marvin 26.1 7 2026-09-18 +136979 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n2c1C C14H15N5O7P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H31O5S -1 Marvin 26.1 7 2026-09-18 +136983 InChIKey KWYNDVHEQWYGIL-YSZCXEEOSA-M Marvin 26.1 7 2026-09-18 +136988 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +136988 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,10-9-,13-12- C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +136988 InChIKey RTDIKSCKKJORSI-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +136989 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +136989 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,12-9-,13-10- C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +136989 InChIKey BXHPMUQFGGSDAK-TYAUOURKSA-M Marvin 26.1 7 2026-09-18 +136990 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 +136990 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10- C22H37NO3 0 Marvin 26.1 7 2026-09-18 +136990 InChIKey TYRRSRADDAROSO-KROJNAHFSA-N Marvin 26.1 7 2026-09-18 +136991 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 +136991 InChI InChI=1S/C22H37NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4,6-7,9-10,13,20-21,24H,2-3,5,8,11-12,14-19H2,1H3,(H,23,25)/b6-4-,9-7-,13-10- C22H37NO3 0 Marvin 26.1 7 2026-09-18 +136991 InChIKey WYVHLKMCZZDTOU-ILYOTBPNSA-N Marvin 26.1 7 2026-09-18 +136992 SMILE OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 +136992 InChI InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10- C22H37NO3 0 Marvin 26.1 7 2026-09-18 +136992 InChIKey QRMZDMUHHZLRMH-DTLRTWKJSA-N Marvin 26.1 7 2026-09-18 +136993 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=NCCN=C([O-])CCC(=O)C([O-])=O)C([O-])=O)C([O-])=O C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 +136993 InChI InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-5/t8-,16-/m0/s1 C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 +136993 InChIKey SIAZVTIHOHTZDD-PWJLMRLQSA-I Marvin 26.1 7 2026-09-18 +137000 SMILE [O-]C(=O)CNC(=O)C([*])[NH2+][*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +137001 SMILE NC(=O)C([*])[NH2+][*] C2H5N2O 1 Marvin 26.1 7 2026-09-18 +137009 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC C39H76NO7P -2 Marvin 26.1 7 2026-09-18 +137009 InChI InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-45-36-38(41)37-47-48(43,44)46-35-33-40-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38,41H,3-30,32-33,35-37H2,1-2H3,(H,40,42)(H,43,44)/p-2/b34-31-/t38-/m1/s1 C39H76NO7P -2 Marvin 26.1 7 2026-09-18 +137009 InChIKey NRZUNBGUEHDCKK-WBXWDXDJSA-L Marvin 26.1 7 2026-09-18 +137010 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C41H78NO7P -2 Marvin 26.1 7 2026-09-18 +137010 InChI InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-47-38-40(43)39-49-50(45,46)48-37-35-42-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40,43H,3-17,19,21-32,34-35,37-39H2,1-2H3,(H,42,44)(H,45,46)/p-2/b20-18-,36-33-/t40-/m1/s1 C41H78NO7P -2 Marvin 26.1 7 2026-09-18 +137010 InChIKey UIBLEFROXMSMHK-QZEVRULJSA-L Marvin 26.1 7 2026-09-18 +137015 SMILE O[C@H]1[C@H](O)C(=O)[C-](O)C(=O)[C@@H]1O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +137015 InChI InChI=1S/C6H7O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9,12H/q-1/t1-,2-,3+ C6H7O6 -1 Marvin 26.1 7 2026-09-18 +137015 InChIKey KWAOGGHHPYHYNN-FFEAPLRNSA-N Marvin 26.1 7 2026-09-18 +137016 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H76NO7P -2 Marvin 26.1 7 2026-09-18 +137016 InChI InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)44-37-39-50-52(47,48)51-41-42(45)40-49-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42,45H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41H2,1-2H3,(H,44,46)(H,47,48)/p-2/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1 C43H76NO7P -2 Marvin 26.1 7 2026-09-18 +137016 InChIKey CMDASQIIPCUQNP-FXMFQVEGSA-L Marvin 26.1 7 2026-09-18 +137017 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])([O-])=O C21H41O6P -2 Marvin 26.1 7 2026-09-18 +137017 InChI InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h17-18,21-22H,2-16,19-20H2,1H3,(H2,23,24,25)/p-2/b18-17-/t21-/m1/s1 C21H41O6P -2 Marvin 26.1 7 2026-09-18 +137017 InChIKey OZJLEDRUBLSXFE-RPBSFSNWSA-L Marvin 26.1 7 2026-09-18 +137031 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 +137031 InChI InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +137031 InChIKey ZCXLTIZTHGOSFH-GLOHGQAKSA-N Marvin 26.1 7 2026-09-18 +137032 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +137032 InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h11-12,14-17,22H,2-10H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +137032 InChIKey AFTUEXSGQQDJKS-GLOHGQAKSA-N Marvin 26.1 7 2026-09-18 +137037 SMILE C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(CO)CC[C@H]21 C19H30O3 0 Marvin 26.1 7 2026-09-18 +137037 InChI InChI=1S/C19H30O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h12,14-17,20,22H,2-11H2,1H3/t12-,14+,15-,16-,17-,18-,19+/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +137037 InChIKey JZIBJMFPRNIDRR-SGDLSELDSA-N Marvin 26.1 7 2026-09-18 +137040 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +137041 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +137041 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +137041 InChIKey LOUPRKONTZGTKE-MYUJHIMRSA-O Marvin 26.1 7 2026-09-18 +137046 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O5 0 Marvin 26.1 7 2026-09-18 +137046 InChI InChI=1S/C21H30O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h8,13-15,17-18,24-26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18-,19-,20+,21-/m1/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +137046 InChIKey SSBCUQUXYYMNRG-NAUTVQSMSA-N Marvin 26.1 7 2026-09-18 +137049 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O4 0 Marvin 26.1 7 2026-09-18 +137049 InChI InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C21H32O4 0 Marvin 26.1 7 2026-09-18 +137049 InChIKey JUTWIBFBXPFWGP-XXHSLLPRSA-N Marvin 26.1 7 2026-09-18 +13705 SMILE CC(=O)CC([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +13705 InChI 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JJFYNCJHSCTBPW-TVQCKQBJSA-N Marvin 26.1 7 2026-09-18 +137061 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +137061 InChI InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7-8,17-18,20,22-25,28-29H,6,9-16H2,1-5H3/t18-,20+,22-,23+,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +137061 InChIKey JZCPTPIGOKTFQQ-ADYUQSCBSA-N Marvin 26.1 7 2026-09-18 +137062 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O C27H46O2 0 Marvin 26.1 7 2026-09-18 +137062 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-23,25,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +137062 InChIKey QIHXSWPLWOYYST-WIQRBZPFSA-N Marvin 26.1 7 2026-09-18 +137063 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +137063 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +137063 InChIKey JUEGMZBKIWIYAP-JGSBZTSISA-N Marvin 26.1 7 2026-09-18 +137076 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +137076 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +137076 InChIKey LUWKGSHFDJJDAJ-SLMGBJJTSA-N Marvin 26.1 7 2026-09-18 +137077 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +137077 InChI InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +137077 InChIKey ZOIPFFUVGMVQGE-LXKHFVGGSA-N Marvin 26.1 7 2026-09-18 +137108 SMILE OCC(=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +137108 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +137108 InChIKey IZSRJDGCGRAUAR-LMVFSUKVSA-M Marvin 26.1 7 2026-09-18 +137110 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC=C34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 +137110 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 +137110 InChIKey NIELHBRGWMDPDV-PONDEJGUSA-N Marvin 26.1 7 2026-09-18 +137116 SMILE CSCC[C@H](NC([O-])=[NH2+])C([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 +137116 InChI InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 +137116 InChIKey DEWDMTSMCKXBNP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +137117 SMILE CSCC[C@@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +137117 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m0/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +137117 InChIKey SBKRXUMXMKBCLD-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +137125 SMILE CCCCCCCCCCCCCC(O)=N C14H29NO 0 Marvin 26.1 7 2026-09-18 +137125 InChI InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) C14H29NO 0 Marvin 26.1 7 2026-09-18 +137125 InChIKey QEALYLRSRQDCRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +13714 SMILE CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-18 +13714 InChI InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-18 +13714 InChIKey QBQSGZSHVKFNMZ-DURRTVQMSA-N Marvin 26.1 7 2026-09-18 +137150 SMILE CSCC[C@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +137150 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m1/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +137150 InChIKey SBKRXUMXMKBCLD-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +137152 SMILE CSCC[C@@H](NC([O-])=[NH2+])C([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 +137152 InChI InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m1/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 +137152 InChIKey DEWDMTSMCKXBNP-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +137165 SMILE CC([O-])=NCCC[C@H]([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +137165 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +137165 InChIKey MBZWIPOSTWTKSV-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +137166 SMILE CCCC[C@@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +137166 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +137166 InChIKey JEKNPVYFNMZRJG-STHMYGMFSA-M Marvin 26.1 7 2026-09-18 +137167 SMILE CCCC[C@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +137167 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +137167 InChIKey JEKNPVYFNMZRJG-IFOZKBMWSA-M Marvin 26.1 7 2026-09-18 +137168 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +137168 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +137168 InChIKey WZXSCLOEBAZOTJ-GYCJNRKJSA-K Marvin 26.1 7 2026-09-18 +137169 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +137169 InChI 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InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-2/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1 C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 +137408 InChIKey CPBQPRBQBDLLLA-VZUSUAOUSA-L Marvin 26.1 7 2026-09-18 +137409 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +137409 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5+,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +137409 InChIKey ZKLLSNQJRLJIGT-OTWZMJIISA-L Marvin 26.1 7 2026-09-18 +137410 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-18 +137410 InChI InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-18 +137410 InChIKey GIIVKOKEBBFSDI-AIYHDIOKSA-M Marvin 26.1 7 2026-09-18 +137411 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC C44H82NO8P 0 Marvin 26.1 7 2026-09-18 +137411 InChI InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,42H,6-7,9,11-13,15,17-19,22-41H2,1-5H3/b10-8-,16-14-,21-20-/t42-/m1/s1 C44H82NO8P 0 Marvin 26.1 7 2026-09-18 +137411 InChIKey FHYXYDNOQOCPNC-FNLFQJMVSA-N Marvin 26.1 7 2026-09-18 +137412 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H78O2 0 Marvin 26.1 7 2026-09-18 +137412 InChI InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,28,37-38,40-44H,7,10,13,16-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H78O2 0 Marvin 26.1 7 2026-09-18 +137412 InChIKey ARRNWLFGLUXSFU-AWELCHRJSA-N Marvin 26.1 7 2026-09-18 +137419 SMILE [*][NH2+][*] H2N 1 Marvin 26.1 7 2026-09-18 +137442 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +137442 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +137442 InChIKey ALWYOLKNLLFCAY-GYROAIJESA-M Marvin 26.1 7 2026-09-18 +137457 SMILE OCCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +137457 InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 +137457 InChIKey ITTPZDMHCNGAGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +137458 SMILE OCCCCCCCC[C@H]1O[C@H]1CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +137458 InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1/t16-,17+/m1/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 +137458 InChIKey ITTPZDMHCNGAGQ-SJORKVTESA-M Marvin 26.1 7 2026-09-18 +137459 SMILE OCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +137459 InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1/t16-,17+/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 +137459 InChIKey ITTPZDMHCNGAGQ-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +137460 SMILE CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +137460 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +137460 InChIKey IMYZYCNQZDBZBQ-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +137461 SMILE CCCCCCCC[C@H]1O[C@H]1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +137461 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m1/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +137461 InChIKey IMYZYCNQZDBZBQ-SJORKVTESA-M Marvin 26.1 7 2026-09-18 +137467 SMILE OCCCCC\C=C/CC1OC1CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +137467 InChI InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21)/p-1/b8-4- C18H31O4 -1 Marvin 26.1 7 2026-09-18 +137467 InChIKey JGMIHDBBTJHADQ-YWEYNIOJSA-M Marvin 26.1 7 2026-09-18 +137469 SMILE OCCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +137469 InChI InChI=1S/C18H32O4/c19-15-11-7-9-13-17-16(22-17)12-8-5-3-1-2-4-6-10-14-18(20)21/h5,8,16-17,19H,1-4,6-7,9-15H2,(H,20,21)/p-1/b8-5- C18H31O4 -1 Marvin 26.1 7 2026-09-18 +137469 InChIKey QOUKBWWKBHWVNI-YVMONPNESA-M Marvin 26.1 7 2026-09-18 +137474 SMILE OCCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137474 InChI InChI=1S/C20H32O4/c21-17-13-9-5-3-1-2-4-6-10-14-18-19(24-18)15-11-7-8-12-16-20(22)23/h1-2,6-7,10-11,18-19,21H,3-5,8-9,12-17H2,(H,22,23)/p-1/b2-1-,10-6-,11-7- C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137474 InChIKey IJXQUCAFIAUOCV-CWNYAIHGSA-M Marvin 26.1 7 2026-09-18 +137475 SMILE OCCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137475 InChI InChI=1S/C20H32O4/c21-17-13-9-5-4-7-11-15-19-18(24-19)14-10-6-2-1-3-8-12-16-20(22)23/h1,3,6-7,10-11,18-19,21H,2,4-5,8-9,12-17H2,(H,22,23)/p-1/b3-1-,10-6-,11-7- C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137475 InChIKey IGTPAVNSPWMOQM-WDVHGCLESA-M Marvin 26.1 7 2026-09-18 +137476 SMILE OCCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137476 InChI InChI=1S/C20H32O4/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h1,3-4,6-7,10,18-19,21H,2,5,8-9,11-17H2,(H,22,23)/p-1/b3-1-,6-4-,10-7- C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137476 InChIKey BLHHGTASRFNKLG-TVQVUPQZSA-M Marvin 26.1 7 2026-09-18 +137480 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +137487 SMILE C[C@H]([NH3+])CC[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +137487 InChI InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +137487 InChIKey CEVCRLBFUJAKOG-CRCLSJGQSA-O Marvin 26.1 7 2026-09-18 +137497 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/C(=O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 +137497 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 +137497 InChIKey FFBDGMOHDOFVHM-JXVZLQIESA-M Marvin 26.1 7 2026-09-18 +137498 SMILE CC\C=C/C[C@H](O)C(=O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 +137498 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 +137498 InChIKey CTWAHHIYDLSAPS-UHJGEWICSA-M Marvin 26.1 7 2026-09-18 +137521 SMILE C[C@]12CC[C@H]3[C@@H](CCC(=O)\C3=C/C=C(\O)C([O-])=O)[C@@H]1CCC2=O C18H21O5 -1 Marvin 26.1 7 2026-09-18 +137521 InChI InChI=1S/C18H22O5/c1-18-9-8-10-11(13(18)4-7-16(18)21)2-5-14(19)12(10)3-6-15(20)17(22)23/h3,6,10-11,13,20H,2,4-5,7-9H2,1H3,(H,22,23)/p-1/b12-3-,15-6-/t10-,11+,13-,18-/m0/s1 C18H21O5 -1 Marvin 26.1 7 2026-09-18 +137521 InChIKey JRZZGZUMLBSRII-XPRWOFODSA-M Marvin 26.1 7 2026-09-18 +137522 SMILE C[C@@H]1CC[C@H]2[C@]3(C)C[C@@H]3CC(C)(C)C[C@@]12O C15H26O 0 Marvin 26.1 7 2026-09-18 +137522 InChI InChI=1S/C15H26O/c1-10-5-6-12-14(4)8-11(14)7-13(2,3)9-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +137522 InChIKey KVFZUTBKAXAVDX-CYHVGBIXSA-N Marvin 26.1 7 2026-09-18 +137523 SMILE C[C@H]1CC[C@@H](C)[C@]11CC[C@H]2[C@@H]3C(C)(C)CC[C@]3(C)C=C12 C20H32 0 Marvin 26.1 7 2026-09-18 +137523 InChI InChI=1S/C20H32/c1-13-6-7-14(2)20(13)9-8-15-16(20)12-19(5)11-10-18(3,4)17(15)19/h12-15,17H,6-11H2,1-5H3/t13-,14+,15-,17-,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +137523 InChIKey RCIADIYJKCSKCC-YNGBHSAQSA-N Marvin 26.1 7 2026-09-18 +137524 SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +137524 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t7-,8-,10+,11-,12-,13-/m1/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +137524 InChIKey CPZOFDVOYWJRNZ-RXSOLEHHSA-K Marvin 26.1 7 2026-09-18 +137525 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])[C@@H](O)[C@@H](O)C=O C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +137525 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-3,6-8,10-13,19-23H,4-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +137525 InChIKey FCHBMOTWOURDNP-HRENORGGSA-K Marvin 26.1 7 2026-09-18 +137528 SMILE C[C@H]1CC[C@H]2C\C(C)=C/C[C@H]3C(C)(C)CC[C@]3(C)\C=C1/2 C20H32 0 Marvin 26.1 7 2026-09-18 +137528 InChI InChI=1S/C20H32/c1-14-6-9-18-19(3,4)10-11-20(18,5)13-17-15(2)7-8-16(17)12-14/h6,13,15-16,18H,7-12H2,1-5H3/b14-6-,17-13-/t15-,16-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +137528 InChIKey JZGOFJIAHJJJDK-ICZJPRMTSA-N Marvin 26.1 7 2026-09-18 +137530 SMILE CC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +137530 InChI InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +137530 InChIKey XVBFDFFOYTTYHD-OSFYFWSMSA-N Marvin 26.1 7 2026-09-18 +137531 SMILE C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2 C15H24 0 Marvin 26.1 7 2026-09-18 +137531 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)14-10-15(3,4)9-13(14)8-11/h6,12H,5,7-10H2,1-4H3/b11-6-/t12-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +137531 InChIKey CXGSNSSJAGLQTG-DSDFTUOUSA-N Marvin 26.1 7 2026-09-18 +137533 SMILE CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +137533 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +137533 InChIKey QMAYBMKBYCGXDH-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +137535 SMILE CC(C)[C@@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@@H]13)O2 C15H26O 0 Marvin 26.1 7 2026-09-18 +137535 InChI InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3/t11-,12+,13+,14+,15?/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +137535 InChIKey WNZXPDXXLQCXHX-HHKCZIBZSA-N Marvin 26.1 7 2026-09-18 +137536 SMILE CC(C)[C@@H]1O[C@@]2(C)C[C@@]11CC[C@H](C)[C@H]1CC2 C15H26O 0 Marvin 26.1 7 2026-09-18 +137536 InChI InChI=1S/C15H26O/c1-10(2)13-15-8-5-11(3)12(15)6-7-14(4,9-15)16-13/h10-13H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +137536 InChIKey SWPWNLQMJDQTRD-XPABHHOTSA-N Marvin 26.1 7 2026-09-18 +137540 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 +137542 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137542 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +137542 InChIKey UVZBUUTTYHTDRR-NSEFZGNTSA-M Marvin 26.1 7 2026-09-18 +137543 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137543 InChI InChI=1S/C20H32O6/c1-2-3-9-13-18(25-23)14-10-7-5-4-6-8-11-15-19(26-24)16-12-17-20(21)22/h5-8,10-11,14-15,18-19,23-24H,2-4,9,12-13,16-17H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137543 InChIKey PCIOUQYHTPPZEM-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 +137546 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +137546 InChI InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h5-8,10-11,13,16,18-19,21,24H,2-4,9,12,14-15,17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,13-10+,16-11+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +137546 InChIKey WILWDBJHNLQDON-WZXFMMTGSA-M Marvin 26.1 7 2026-09-18 +137547 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137547 InChI InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137547 InChIKey ZTTPPKHGJLLMDB-SSQFXEBMSA-M Marvin 26.1 7 2026-09-18 +137549 SMILE C[C@]12CC[C@H]3[C@@H](CCc4nc(ccc34)C([O-])=O)[C@@H]1CCC2=O C18H20NO3 -1 Marvin 26.1 7 2026-09-18 +137549 InChI InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t10-,11+,13-,18-/m0/s1 C18H20NO3 -1 Marvin 26.1 7 2026-09-18 +137549 InChIKey SSCPJWFEGZXWAB-IMEWIIRVSA-M Marvin 26.1 7 2026-09-18 +137562 SMILE C[C@@H]1CCC=C2CC[C@@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +137562 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +137562 InChIKey QEBNYNLSCGVZOH-IPYPFGDCSA-N Marvin 26.1 7 2026-09-18 +137563 SMILE CC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2C(=C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +137563 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +137563 InChIKey QCESRPKOTSPFAU-VHDGCEQUSA-N Marvin 26.1 7 2026-09-18 +137564 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O C15H26O 0 Marvin 26.1 7 2026-09-18 +137564 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +137564 InChIKey PXMCURAOQSNMOZ-AHNWEQDZSA-N Marvin 26.1 7 2026-09-18 +137565 SMILE C\C1=C/C[C@@]2(C)CC[C@H]([C@@H]2CC\C(C)=C\CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-18 +137565 InChI InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-7+,16-11+/t17-,18+,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +137565 InChIKey OEBBSSBZPLXOHC-HJHANVIFSA-N Marvin 26.1 7 2026-09-18 +13757 SMILE [*]C=CC=O C3H3O 0 Marvin 26.1 7 2026-09-18 +137580 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO8P 0 Marvin 26.1 7 2026-09-18 +137580 InChI InChI=1S/C25H44NO8P/c1-2-3-4-5-7-10-13-16-23(28)17-14-11-8-6-9-12-15-18-25(29)34-24(21-27)22-33-35(30,31)32-20-19-26/h6-7,9-11,13-14,16,23-24,27-28H,2-5,8,12,15,17-22,26H2,1H3,(H,30,31)/b9-6-,10-7-,14-11-,16-13+/t23-,24+/m0/s1 C25H44NO8P 0 Marvin 26.1 7 2026-09-18 +137580 InChIKey YYNINOSNLIMLAJ-XQSHPIDZSA-N Marvin 26.1 7 2026-09-18 +137581 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO10P 0 Marvin 26.1 7 2026-09-18 +137581 InChI InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23(29)16-24(22)30)10-7-4-5-8-11-25(31)36-20(17-27)18-35-37(32,33)34-15-14-26/h4,7,12-13,19-22,24,27-28,30H,2-3,5-6,8-11,14-18,26H2,1H3,(H,32,33)/b7-4-,13-12+/t19-,20+,21+,22+,24+/m0/s1 C25H44NO10P 0 Marvin 26.1 7 2026-09-18 +137581 InChIKey MDIBHDWHCLLWJU-FLOWIMSISA-N Marvin 26.1 7 2026-09-18 +137582 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-18 +137582 InChI InChI=1S/C28H50NO8P/c1-5-6-7-8-10-13-16-19-26(31)20-17-14-11-9-12-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h9-10,12-14,16-17,19,26-27,30-31H,5-8,11,15,18,20-25H2,1-4H3/b12-9-,13-10-,17-14-,19-16+/t26-,27+/m0/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-18 +137582 InChIKey LVIIPAXNGUJAAT-YLLKXINESA-N Marvin 26.1 7 2026-09-18 +137583 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-18 +137583 InChI InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27-/m1/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-18 +137583 InChIKey UGWAFZVUHJCWOQ-FWJSUUQISA-N Marvin 26.1 7 2026-09-18 +137584 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-18 +137584 InChI InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27+/m0/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-18 +137584 InChIKey UGWAFZVUHJCWOQ-SUJBQGSKSA-N Marvin 26.1 7 2026-09-18 +137585 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO10P 0 Marvin 26.1 7 2026-09-18 +137585 InChI InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26(32)19-27(25)33)13-10-7-8-11-14-28(34)39-23(20-30)21-38-40(35,36)37-18-17-29(2,3)4/h7,10,15-16,22-25,27,30-31,33H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,27+/m0/s1 C28H50NO10P 0 Marvin 26.1 7 2026-09-18 +137585 InChIKey QFBMVHPGUOVSGP-QJRTVADPSA-N Marvin 26.1 7 2026-09-18 +137593 SMILE CCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +137593 InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +137593 InChIKey FASAKYLWSRDQOH-IMVFQKDNSA-I Marvin 26.1 7 2026-09-18 +137594 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +137594 InChI InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +137594 InChIKey DTSXRQWOCZUNPL-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 +137598 SMILE Nc1ccc(C([O-])=O)c(O)c1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +137598 InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +137598 InChIKey WUBBRNOQWQTFEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +137600 SMILE Oc1cc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])ccc1C([O-])=O C14H13N6O4 -1 Marvin 26.1 7 2026-09-18 +137600 InChI InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)/p-1 C14H13N6O4 -1 Marvin 26.1 7 2026-09-18 +137600 InChIKey GIQHIMWSWCCNJG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +137661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +137661 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +137661 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-18 +137662 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +137662 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +137662 InChIKey KXGVEGMKQFWNSR-WFTUMUMQSA-M Marvin 26.1 7 2026-09-18 +137663 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +137663 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +137663 InChIKey ZKWNOTQHFKYUNU-JGGGILNFSA-I Marvin 26.1 7 2026-09-18 +137664 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +137664 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +137664 InChIKey YTGXPYMXYISPEB-OYTCJBBASA-I Marvin 26.1 7 2026-09-18 +137667 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +137668 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +137668 InChI InChI=1S/C45H74N7O20P3S/c1-23(25-7-8-26-32-27(11-14-44(25,26)4)45(5)13-10-24(53)18-28(45)34(56)35(32)57)6-9-31(55)76-17-16-47-30(54)12-15-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-29-37(71-73(61,62)63)36(58)42(70-29)52-22-51-33-39(46)49-21-50-40(33)52/h21-29,32,34-38,42,53,56-59H,6-20H2,1-5H3,(H,47,54)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24-,25-,26+,27+,28+,29-,32+,34+,35-,36-,37-,38+,42-,44-,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +137668 InChIKey GGOBJYLDOQWHDT-TWQBTYDKSA-I Marvin 26.1 7 2026-09-18 +137673 SMILE [O-]C(=O)CCS([O-])=O C3H4O4S -2 Marvin 26.1 7 2026-09-18 +137673 InChI InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2 C3H4O4S -2 Marvin 26.1 7 2026-09-18 +137673 InChIKey GBHSTQUVJWQJOK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +137674 SMILE SCc1ccccc1 C7H8S 0 Marvin 26.1 7 2026-09-18 +137674 InChI InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8S 0 Marvin 26.1 7 2026-09-18 +137674 InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +137675 SMILE S=Cc1ccccc1 C7H6S 0 Marvin 26.1 7 2026-09-18 +137675 InChI InChI=1S/C7H6S/c8-6-7-4-2-1-3-5-7/h1-6H C7H6S 0 Marvin 26.1 7 2026-09-18 +137675 InChIKey ACOOSTZBTYEGER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +137679 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +137679 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +137679 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-18 +137687 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 +137687 InChI InChI=1S/C27H48O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +137687 InChIKey DGZVTDWQDGXMNS-WWWAIJEQSA-N Marvin 26.1 7 2026-09-18 +137688 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 +137688 InChI InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +137688 InChIKey DKISDYAXCJJSLZ-VCDYLVHKSA-N Marvin 26.1 7 2026-09-18 +13769 SMILE Nc1cc(O)ccc1O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +13769 InChI InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +13769 InChIKey SBXKRBZKPQBLOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +137724 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H41NO6S -2 Marvin 26.1 7 2026-09-18 +137724 InChI InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1 C26H41NO6S -2 Marvin 26.1 7 2026-09-18 +137724 InChIKey QNRIYEYAHVEGQJ-SWQVIYSDSA-L Marvin 26.1 7 2026-09-18 +137731 SMILE NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H11N3O7P -1 Marvin 26.1 7 2026-09-18 +137732 SMILE NC1=NC(=O)N(C=C1C([O-])=O)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H10N3O8P -2 Marvin 26.1 7 2026-09-18 +137740 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)[*] C18H27N3O18P2 -1 Marvin 26.1 7 2026-09-18 +137748 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(=O)C[C@H](O)[*])[C@@H](OC(=O)C[C@H](O)[*])[C@@H]1O C21H29N3O20P2 -2 Marvin 26.1 7 2026-09-18 +137789 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 +137789 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 +137789 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-M Marvin 26.1 7 2026-09-18 +137796 SMILE NC1=C(N)C(O)=NC(=[NH2+])N1 C4H8N5O 1 Marvin 26.1 7 2026-09-18 +137796 InChI InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)/p+1 C4H8N5O 1 Marvin 26.1 7 2026-09-18 +137796 InChIKey SYEYEGBZVSWYPK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +137818 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H39NO5 -2 Marvin 26.1 7 2026-09-18 +137818 InChI InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1 C26H39NO5 -2 Marvin 26.1 7 2026-09-18 +137818 InChIKey MOZIKWXTNVWDAB-JPNWVCBHSA-L Marvin 26.1 7 2026-09-18 +137820 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H41NO7S -2 Marvin 26.1 7 2026-09-18 +137820 InChI InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1 C26H41NO7S -2 Marvin 26.1 7 2026-09-18 +137820 InChIKey VXWYZDSFMHCNQA-UUGCEIAESA-L Marvin 26.1 7 2026-09-18 +137824 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H39NO6 -2 Marvin 26.1 7 2026-09-18 +137824 InChI InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1 C26H39NO6 -2 Marvin 26.1 7 2026-09-18 +137824 InChIKey LSIUQFINAGKPOI-OOHCVHQXSA-L Marvin 26.1 7 2026-09-18 +137830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N C20H33NO 0 Marvin 26.1 7 2026-09-18 +137830 InChI InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15- C20H33NO 0 Marvin 26.1 7 2026-09-18 +137830 InChIKey BNBSCAZCQDLUDU-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +137880 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +137880 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +137880 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-18 +137881 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-18 +137881 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-18 +137881 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-18 +137882 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H35O5 -1 Marvin 26.1 7 2026-09-18 +137882 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 +137882 InChIKey LOGQGKJLNOCUQM-XDFFKFLRSA-M Marvin 26.1 7 2026-09-18 +137886 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 +137886 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 +137886 InChIKey MIHNUBCEFJLAGN-RAEYQWLJSA-M Marvin 26.1 7 2026-09-18 +13790 SMILE CC(=O)N[*] C2H4NO 0 Marvin 26.1 7 2026-09-18 +13792 SMILE O[NH2+][*] H3NO 1 Marvin 26.1 7 2026-09-18 +137927 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +137927 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +137927 InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 +137931 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C16H23N2O17P2 -3 Marvin 26.1 7 2026-09-18 +137931 InChI InChI=1S/C16H26N2O17P2/c1-5-2-18(16(26)17-13(5)25)14-11(23)9(21)7(32-14)4-31-36(27,28)35-37(29,30)34-15-12(24)10(22)8(20)6(3-19)33-15/h2,6-12,14-15,19-24H,3-4H2,1H3,(H,27,28)(H,29,30)(H,17,25,26)/p-3/t6-,7-,8-,9-,10+,11-,12-,14-,15-/m1/s1 C16H23N2O17P2 -3 Marvin 26.1 7 2026-09-18 +137931 InChIKey PNFJZOCDYNFHQC-ZATQAWDKSA-K Marvin 26.1 7 2026-09-18 +137933 SMILE CNC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H13N3O6P -1 Marvin 26.1 7 2026-09-18 +137941 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +137942 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27 -2 Marvin 26.1 7 2026-09-18 +137949 SMILE CC(=O)N[C@H]1[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H29N2O12 1 Marvin 26.1 7 2026-09-18 +137950 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 +137954 SMILE C\C=C\C(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H17N2O2 1 Marvin 26.1 7 2026-09-18 +137955 SMILE CCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H19N2O2 1 Marvin 26.1 7 2026-09-18 +137967 SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2 1 Marvin 26.1 7 2026-09-18 +137976 SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3S -1 Marvin 26.1 7 2026-09-18 +137981 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 +137981 InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 +137981 InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +137982 SMILE [*]N([*])[*] N 0 Marvin 26.1 7 2026-09-18 +137983 SMILE C[N+]([*])([*])[*] CH3N 1 Marvin 26.1 7 2026-09-18 +137984 SMILE C[NH+]([*])[*] CH4N 1 Marvin 26.1 7 2026-09-18 +137987 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137987 InChI InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/p-1/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137987 InChIKey PGRXDTJFXIPRSO-QAQUDUTNSA-M Marvin 26.1 7 2026-09-18 +137988 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137988 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-20(25-17)26-18)9-4-2-3-5-10-19(23)24/h2,4,11-12,14-18,20-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137988 InChIKey WOQBOHYWWJRXPR-SVALGRSTSA-M Marvin 26.1 7 2026-09-18 +137989 SMILE CCC(O)CC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137989 InChI InChI=1S/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/p-1/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +137989 InChIKey BFIKSPBWSHKXFY-XLQYSURASA-M Marvin 26.1 7 2026-09-18 +137991 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +137991 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +137991 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +137994 SMILE C\C=C1\OC(C)=C(O)C1=O C7H8O3 0 Marvin 26.1 7 2026-09-18 +137994 InChI InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+ C7H8O3 0 Marvin 26.1 7 2026-09-18 +137994 InChIKey CWXWDRXNERDGHE-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +137995 SMILE CCC1OC(C)=C(O)C1=O C7H10O3 0 Marvin 26.1 7 2026-09-18 +137995 InChI InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 C7H10O3 0 Marvin 26.1 7 2026-09-18 +137995 InChIKey GWCRPYGYVRXVLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +137996 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]([NH3+])C([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +137997 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+] C18H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +137998 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O C23H40N5O12PS 0 Marvin 26.1 7 2026-09-18 +137999 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O C23H40N5O13PS 0 Marvin 26.1 7 2026-09-18 +138002 SMILE CCCCC\C=C/C\C=C/C[C@H](O)[C@@H](O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138002 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138002 InChIKey DCJBINATHQHPKO-VHVLZKDYSA-M Marvin 26.1 7 2026-09-18 +138003 SMILE CCCCC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138003 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138003 InChIKey SYAWGTIVOGUZMM-JHIAIUNDSA-M Marvin 26.1 7 2026-09-18 +138004 SMILE CCCCC\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138004 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138004 InChIKey LRPPQRCHCPFBPE-FYVRRLHDSA-M Marvin 26.1 7 2026-09-18 +138005 SMILE CCCCC\C=C/C[C@H](O)[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138005 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138005 InChIKey LRPPQRCHCPFBPE-FLWFMKAKSA-M Marvin 26.1 7 2026-09-18 +138006 SMILE CCCCC[C@H](O)[C@@H](O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138006 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138006 InChIKey SYAWGTIVOGUZMM-UMIKWQAVSA-M Marvin 26.1 7 2026-09-18 +138007 SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +138007 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +138007 InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-18 +138008 SMILE CCCCC\C=C/C\C=C/C[C@@H](O)[C@H](O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138008 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +138008 InChIKey DCJBINATHQHPKO-CALMLMJYSA-M Marvin 26.1 7 2026-09-18 +138011 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -1 Marvin 26.1 7 2026-09-18 +138019 SMILE CCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C9H17N2O2 1 Marvin 26.1 7 2026-09-18 +138021 SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)c1c[nH]cn1 C6H8N3O2 1 Marvin 26.1 7 2026-09-18 +138024 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C20H34NO16 0 Marvin 26.1 7 2026-09-18 +138025 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C22H37N2O16 0 Marvin 26.1 7 2026-09-18 +138027 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C16H27N2O11 0 Marvin 26.1 7 2026-09-18 +138029 SMILE C[C@@]12CCC([*])C1(C)CCC1C2CCC2CCCCC12C C20H33 0 Marvin 26.1 7 2026-09-18 +138031 SMILE CC12CCC3C(CCC4CCCCC34C)C1=CCC2[*] C19H29 0 Marvin 26.1 7 2026-09-18 +138034 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 +138034 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 +138034 InChIKey QULUVRDLMBXPHO-GJSHGOAISA-J Marvin 26.1 7 2026-09-18 +138035 SMILE CC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C20H34N3O13S2 1 Marvin 26.1 7 2026-09-18 +138037 SMILE CC(C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@H]2[C@H]1O C15H26O 0 Marvin 26.1 7 2026-09-18 +138037 InChI InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138037 InChIKey MSJJKJCIFIGTJY-XGUBFFRZSA-N Marvin 26.1 7 2026-09-18 +138039 SMILE C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1 C20H32 0 Marvin 26.1 7 2026-09-18 +138039 InChI InChI=1S/C20H32/c1-16-7-6-8-17(2)11-12-20(5)14-13-19(3,4)15-18(20)10-9-16/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+ C20H32 0 Marvin 26.1 7 2026-09-18 +138039 InChIKey KDEVGDLVYKBTQM-WPNGSOMFSA-N Marvin 26.1 7 2026-09-18 +138040 SMILE CC1=CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +138040 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138040 InChIKey FCSRUSQUAVXUKK-KCQAQPDRSA-N Marvin 26.1 7 2026-09-18 +138041 SMILE CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@](C)(O)[C@H]2[C@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 +138041 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138041 InChIKey KONGRWVLXLWGDV-DEPYFDJDSA-N Marvin 26.1 7 2026-09-18 +138042 SMILE CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CCC(C)=C[C@@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +138042 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138042 InChIKey LHYHMMRYTDARSZ-XQLPTFJDSA-N Marvin 26.1 7 2026-09-18 +138043 SMILE C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +138043 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9+/t14-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138043 InChIKey SDMLCXJKAYFHQM-MKJLVJGCSA-N Marvin 26.1 7 2026-09-18 +138044 SMILE C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +138044 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9-/t14-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138044 InChIKey SDMLCXJKAYFHQM-NCUXMUJLSA-N Marvin 26.1 7 2026-09-18 +138045 SMILE CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 +138045 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138045 InChIKey KONGRWVLXLWGDV-RODWMJHOSA-N Marvin 26.1 7 2026-09-18 +138046 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@@H](C)CC[C@H]4[C@H](C)CC\C4=C(C)\[C@@]3(O)C[C@@H]12 C25H42O 0 Marvin 26.1 7 2026-09-18 +138046 InChI InChI=1S/C25H42O/c1-15(2)19-11-12-24(6)13-22-17(4)8-9-20-16(3)7-10-21(20)18(5)25(22,26)14-23(19)24/h15-17,19-20,22-23,26H,7-14H2,1-6H3/b21-18-/t16-,17+,19-,20+,22-,23+,24-,25+/m1/s1 C25H42O 0 Marvin 26.1 7 2026-09-18 +138046 InChIKey VQMHZILKNHUAMP-AISFCYSSSA-N Marvin 26.1 7 2026-09-18 +138047 SMILE CC(C)C12CC1C(C)C=C2 C10H16 0 Marvin 26.1 7 2026-09-18 +138047 InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +138047 InChIKey GJYKUZUTZNTBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138048 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(C)\CC\C=C(C)\CC[C@@H]21 C25H40 0 Marvin 26.1 7 2026-09-18 +138048 InChI InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +138048 InChIKey JFQLHYSXZPELNV-LNYIGJDBSA-N Marvin 26.1 7 2026-09-18 +138049 SMILE CC(C)C1=CC2=C(C)CCC2C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +138049 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-11,14H,5-8H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +138049 InChIKey HLXDFKWNOTZIEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138050 SMILE CC(C)=CC\C=C(\C)[C@@H]1CC[C@@]2(C)CC=C(C)CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +138050 InChI InChI=1S/C20H32/c1-15(2)7-6-8-17(4)18-12-14-20(5)13-11-16(3)9-10-19(18)20/h7-8,11,18-19H,6,9-10,12-14H2,1-5H3/b17-8-/t18-,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +138050 InChIKey FUOLWDALQQTTKB-OHAZERQJSA-N Marvin 26.1 7 2026-09-18 +138051 SMILE CC(C)=C1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +138051 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +138051 InChIKey RMZHSBMIZBMVMN-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +138052 SMILE OC1CN([*])[C@@H]([C@H]1O)C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +138053 SMILE COC(=O)COC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C12H14N2O11P -1 Marvin 26.1 7 2026-09-18 +138056 SMILE Oc1cc(O)c(CC([O-])=O)cc1O C8H7O5 -1 Marvin 26.1 7 2026-09-18 +138056 InChI InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +138056 InChIKey FKWSAXDBQYTQDO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +138057 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C14H27N4O3 2 Marvin 26.1 7 2026-09-18 +138058 SMILE C[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H29N4O3 2 Marvin 26.1 7 2026-09-18 +138059 SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C([*])=O C16H29N4O3 2 Marvin 26.1 7 2026-09-18 +138060 SMILE C[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H31N4O3 2 Marvin 26.1 7 2026-09-18 +138061 SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C([*])=O C14H27N4O4 2 Marvin 26.1 7 2026-09-18 +138062 SMILE C[NH2+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H29N4O4 2 Marvin 26.1 7 2026-09-18 +138063 SMILE Oc1ccc(cc1)C1=CNC(=NC2(Cc3ccccc3)OOC2=O)C(Cc2ccccc2)=N1 C26H21N3O4 0 Marvin 26.1 7 2026-09-18 +138063 InChI InChI=1S/C26H21N3O4/c30-21-13-11-20(12-14-21)23-17-27-24(22(28-23)15-18-7-3-1-4-8-18)29-26(25(31)32-33-26)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,27,29) C26H21N3O4 0 Marvin 26.1 7 2026-09-18 +138063 InChIKey SPOLSUBPKBTDTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138067 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 +138068 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2 -2 Marvin 26.1 7 2026-09-18 +138075 SMILE NC1=NC(=O)N(C=C1C=O)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H11N3O8P -1 Marvin 26.1 7 2026-09-18 +138076 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H62O2 0 Marvin 26.1 7 2026-09-18 +138076 InChI InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H62O2 0 Marvin 26.1 7 2026-09-18 +138076 InChIKey YBUVIHJIZVAODP-ZDVIUYNHSA-N Marvin 26.1 7 2026-09-18 +138077 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-18 +138077 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-18 +138077 InChIKey IWZRTQIXVDXLNL-PZKADDIDSA-N Marvin 26.1 7 2026-09-18 +138078 SMILE CNC1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 +138079 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3 -2 Marvin 26.1 7 2026-09-18 +138087 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC([*])=O)[C@@H]2O)[C@@H](O)[C@H]1O C16H21N5O15P2 -1 Marvin 26.1 7 2026-09-18 +138093 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +138098 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO11P 0 Marvin 26.1 7 2026-09-18 +138098 InChI InChI=1S/C25H44NO11P/c1-2-3-6-9-19(35-29)12-13-22-21(23-16-24(22)37-36-23)10-7-4-5-8-11-25(28)34-20(17-27)18-33-38(30,31)32-15-14-26/h4,7,12-13,19-24,27,29H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1 C25H44NO11P 0 Marvin 26.1 7 2026-09-18 +138098 InChIKey GARJYNYOLGHMOP-GONZANLZSA-N Marvin 26.1 7 2026-09-18 +138099 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO10P 0 Marvin 26.1 7 2026-09-18 +138099 InChI InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23-16-24(22)36-35-23)10-7-4-5-8-11-25(29)34-20(17-27)18-33-37(30,31)32-15-14-26/h4,7,12-13,19-24,27-28H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1 C25H44NO10P 0 Marvin 26.1 7 2026-09-18 +138099 InChIKey JORBVYOHRWCTFB-GONZANLZSA-N Marvin 26.1 7 2026-09-18 +138100 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO11P 0 Marvin 26.1 7 2026-09-18 +138100 InChI InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1 C28H50NO11P 0 Marvin 26.1 7 2026-09-18 +138100 InChIKey TYNKWIHBJRQZNW-BWEJQOJRSA-N Marvin 26.1 7 2026-09-18 +138101 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO10P 0 Marvin 26.1 7 2026-09-18 +138101 InChI InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26-19-27(25)39-38-26)13-10-7-8-11-14-28(32)37-23(20-30)21-36-40(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30-31H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1 C28H50NO10P 0 Marvin 26.1 7 2026-09-18 +138101 InChIKey QNEYMHCJQNZTAZ-BWEJQOJRSA-N Marvin 26.1 7 2026-09-18 +138102 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C19H25N6O16P2 -1 Marvin 26.1 7 2026-09-18 +138107 SMILE NC(=O)[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H7N2O3 1 Marvin 26.1 7 2026-09-18 +138111 SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)C([O-])=O C4H5NO4 0 Marvin 26.1 7 2026-09-18 +138113 SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@H]([NH2+][*])C([*])=O C14H20N6O8P 1 Marvin 26.1 7 2026-09-18 +138114 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)[C@@H](O)[C@H]2O)C(=O)N1 C19H21N6O9P 0 Marvin 26.1 7 2026-09-18 +138130 SMILE CC12CCC3C(=CCC4CC(O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +138131 SMILE CC12CCC3C(=CC=C4CC(O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 +138139 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -1 Marvin 26.1 7 2026-09-18 +138140 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -1 Marvin 26.1 7 2026-09-18 +138141 SMILE CC[C@@]1(O)CCC2C3CCC4CCCCC4(C)C3CCC12C C21H36O 0 Marvin 26.1 7 2026-09-18 +138141 InChI InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 +138141 InChIKey JSIVWCLRCGAVHN-ILZKQPLKSA-N Marvin 26.1 7 2026-09-18 +138142 SMILE CC12CCC3C(CCC4CCCCC34C)C1CCC2CCO C21H36O 0 Marvin 26.1 7 2026-09-18 +138142 InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3 C21H36O 0 Marvin 26.1 7 2026-09-18 +138142 InChIKey DBMUNIJZUYVPCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138145 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H70NO8P 0 Marvin 26.1 7 2026-09-18 +138145 InChI InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34,38H2,1-2H3,(H,41,42)/b15-13-,16-14-/t35-/m1/s1 C37H70NO8P 0 Marvin 26.1 7 2026-09-18 +138145 InChIKey PGPMCWZMPPZJML-NAFNZUQFSA-N Marvin 26.1 7 2026-09-18 +138147 SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H7O8P2 -3 Marvin 26.1 7 2026-09-18 +138148 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H8O5P -1 Marvin 26.1 7 2026-09-18 +138150 SMILE O[C@@H]1COC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +138150 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +138150 InChIKey HXRNACQBNUPKDX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-18 +138165 SMILE C[C@@H]1CC\C2=C(C)\C[C@H](O)CC(C)(C)C[C@@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +138165 InChI InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/b13-11-/t10-,12+,14+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138165 InChIKey PXKJCWZAMAFFIW-GLBIRDDMSA-N Marvin 26.1 7 2026-09-18 +138166 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@](C)(CC[C@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +138166 InChI InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +138166 InChIKey IYDAPILQPCDHTO-HHUCQEJWSA-N Marvin 26.1 7 2026-09-18 +138167 SMILE CC1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H](C3(C)C)C12O C15H26O 0 Marvin 26.1 7 2026-09-18 +138167 InChI InChI=1S/C15H26O/c1-9-5-7-12-13(14(12,3)4)15(16)10(2)6-8-11(9)15/h9-13,16H,5-8H2,1-4H3/t9-,10?,11-,12-,13+,15?/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +138167 InChIKey OHFMYRJCMYNZKO-KUKPGQNJSA-N Marvin 26.1 7 2026-09-18 +138171 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 +138171 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 +138171 InChIKey GTUJJVSZIHQLHA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 +138175 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[*] C16H29N4O9PS 1 Marvin 26.1 7 2026-09-18 +138176 SMILE O[C@H]1[C@@H](O)c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 +138177 SMILE [O-]c1cc2c([*])c([*])c([*])c([*])c2[o+]c1-c1c([*])c([*])c([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 +138178 SMILE O[C@@H]1C([O-])=C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 -1 Marvin 26.1 7 2026-09-18 +138188 SMILE O[C@@H]1[C@H](Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 +138191 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([*])NC([*])=O)[C@H]1O C13H14N6O8P 0 Marvin 26.1 7 2026-09-18 +138194 SMILE CCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C20H40NO8P 0 Marvin 26.1 7 2026-09-18 +138194 InChI InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/t18-/m1/s1 C20H40NO8P 0 Marvin 26.1 7 2026-09-18 +138194 InChIKey DVZARZBAWHITHR-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 +138195 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC C22H44NO8P 0 Marvin 26.1 7 2026-09-18 +138195 InChI InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1 C22H44NO8P 0 Marvin 26.1 7 2026-09-18 +138195 InChIKey RBFSPQDASPEAID-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 +138197 SMILE CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C C21H42NO8P 0 Marvin 26.1 7 2026-09-18 +138197 InChI InChI=1S/C21H42NO8P/c1-6-8-10-12-14-21(24)30-19(17-27-20(23)13-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 C21H42NO8P 0 Marvin 26.1 7 2026-09-18 +138197 InChIKey FKCJGWFCANEGLV-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +138198 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C21H42NO8P 0 Marvin 26.1 7 2026-09-18 +138198 InChI InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 C21H42NO8P 0 Marvin 26.1 7 2026-09-18 +138198 InChIKey ILEMXBCROCGAHC-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +138199 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC C31H62NO8P 0 Marvin 26.1 7 2026-09-18 +138199 InChI InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-23-30(33)37-27-29(40-31(34)24-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-18 +138199 InChIKey FNMPMPYALKNMBE-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 +138200 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C31H62NO8P 0 Marvin 26.1 7 2026-09-18 +138200 InChI InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(27-37-30(33)23-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-18 +138200 InChIKey DGIVTKVYWNNXNU-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 +138211 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC C31H62NO8P 0 Marvin 26.1 7 2026-09-18 +138211 InChI InChI=1S/C31H62NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(33)37-27-29(40-31(34)23-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-18 +138211 InChIKey MPCREWBYZXMEFD-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 +138212 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-18 +138212 InChI InChI=1S/C32H64NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(34)38-28-30(41-32(35)25-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-18 +138212 InChIKey WAXXWSHAPYWALO-SSEXGKCCSA-N Marvin 26.1 7 2026-09-18 +138213 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC C34H68NO8P 0 Marvin 26.1 7 2026-09-18 +138213 InChI InChI=1S/C34H68NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-24-26-33(36)40-30-32(43-34(37)27-25-22-11-9-7-2)31-42-44(38,39)41-29-28-35(3,4)5/h32H,6-31H2,1-5H3/t32-/m1/s1 C34H68NO8P 0 Marvin 26.1 7 2026-09-18 +138213 InChIKey DLNRUGDIZLLLEA-JGCGQSQUSA-N Marvin 26.1 7 2026-09-18 +138214 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC C35H70NO8P 0 Marvin 26.1 7 2026-09-18 +138214 InChI InChI=1S/C35H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-34(37)41-31-33(44-35(38)28-26-23-13-11-9-7-2)32-43-45(39,40)42-30-29-36(3,4)5/h33H,6-32H2,1-5H3/t33-/m1/s1 C35H70NO8P 0 Marvin 26.1 7 2026-09-18 +138214 InChIKey CLUNFPZKGTYNMF-MGBGTMOVSA-N Marvin 26.1 7 2026-09-18 +138215 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +138215 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-22-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +138215 InChIKey BRNGDJBMPAYDPP-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 +138216 SMILE CCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCC C17H34NO8P 0 Marvin 26.1 7 2026-09-18 +138216 InChI InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m1/s1 C17H34NO8P 0 Marvin 26.1 7 2026-09-18 +138216 InChIKey PELYUHWUVHDSSU-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +138217 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCC C18H36NO8P 0 Marvin 26.1 7 2026-09-18 +138217 InChI InChI=1S/C18H36NO8P/c1-3-5-7-9-10-17(20)24-14-16(27-18(21)11-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1 C18H36NO8P 0 Marvin 26.1 7 2026-09-18 +138217 InChIKey BVSONJOGLYNESH-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +138218 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC C39H78NO8P 0 Marvin 26.1 7 2026-09-18 +138218 InChI InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-18 +138218 InChIKey YSFFAUPDXKTJMR-DIPNUNPCSA-N Marvin 26.1 7 2026-09-18 +138219 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@@H]21)C(=C)C3 C20H32 0 Marvin 26.1 7 2026-09-18 +138219 InChI InChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +138219 InChIKey LFRRHLVVLXYROS-YQXATGRUSA-N Marvin 26.1 7 2026-09-18 +138220 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC C55H106NO9P -2 Marvin 26.1 7 2026-09-18 +138220 InChI InChI=1S/C55H108NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52H,4-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/t52-/m1/s1 C55H106NO9P -2 Marvin 26.1 7 2026-09-18 +138220 InChIKey WWFQTGZIKSHZIJ-OIVUAWODSA-L Marvin 26.1 7 2026-09-18 +138222 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC C57H108NO9P -2 Marvin 26.1 7 2026-09-18 +138222 InChI InChI=1S/C57H110NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-2/b28-25-/t54-/m1/s1 C57H108NO9P -2 Marvin 26.1 7 2026-09-18 +138222 InChIKey PCUGWEAIXCPPIT-JRTFMWKKSA-L Marvin 26.1 7 2026-09-18 +138223 SMILE C\C(CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +138223 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m1/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +138223 InChIKey ZDGVATANBJCRHY-BVVYIIRBSA-K Marvin 26.1 7 2026-09-18 +138224 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC[C@@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +138224 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +138224 InChIKey IGGWKHQYMAJOHK-QVHQYWGISA-N Marvin 26.1 7 2026-09-18 +138226 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(=C)C=C C25H40 0 Marvin 26.1 7 2026-09-18 +138226 InChI 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InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+ C35H56 0 Marvin 26.1 7 2026-09-18 +138228 InChIKey YNWDINKHLIWBQT-YDTSVZKTSA-N Marvin 26.1 7 2026-09-18 +138232 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +138232 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19+,20-/m1/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +138232 InChIKey BXBWAHVSCRSIHO-UEHSRLBXSA-K Marvin 26.1 7 2026-09-18 +138233 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(O1)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +138233 InChI InChI=1S/C20H34O/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +138233 InChIKey YFIVBYGSVFHTOP-XIHRTOKZSA-N Marvin 26.1 7 2026-09-18 +138234 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(CC[C@@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +138234 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16-,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +138234 InChIKey IGGWKHQYMAJOHK-CZKCSJLSSA-N Marvin 26.1 7 2026-09-18 +138238 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C([*])=C([*])C([*])=[NH+]C1=[*] C9H9N2O7P -1 Marvin 26.1 7 2026-09-18 +138247 SMILE CC(C)C1=C2CCC(=C)[C@@H]3CC[C@@H](C)[C@H]3C[C@]2(C)CC1 C20H32 0 Marvin 26.1 7 2026-09-18 +138247 InChI InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13,15,17-18H,3,6-12H2,1-2,4-5H3/t15-,17+,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +138247 InChIKey RROMSRXZXPWQPJ-QEEHTWDDSA-N Marvin 26.1 7 2026-09-18 +138251 SMILE CC(=O)CC(O)C(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-18 +138251 InChI InChI=1S/C6H10O3/c1-4(7)3-6(9)5(2)8/h6,9H,3H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-18 +138251 InChIKey MXGSILCFPNVDMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138256 SMILE [O-]C(=O)CN=C([O-])[C@H](CS)N=C([O-])CCC(=O)C([O-])=O C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 +138256 InChI InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/p-4/t5-/m0/s1 C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 +138256 InChIKey PMIVQUCENWNWHX-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +138261 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +138266 SMILE CCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C15H32NO7P 0 Marvin 26.1 7 2026-09-18 +138266 InChI InChI=1S/C15H32NO7P/c1-5-6-7-8-9-15(18)23-14(12-17)13-22-24(19,20)21-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1 C15H32NO7P 0 Marvin 26.1 7 2026-09-18 +138266 InChIKey XHIJUZNRGPLVKF-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +138267 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C5H12NO6P 0 Marvin 26.1 7 2026-09-18 +138268 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +138268 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5+/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +138268 InChIKey YAHZABJORDUQGO-WUJLRWPWSA-J Marvin 26.1 7 2026-09-18 +138269 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC([O-])=O C33H65NO9P -1 Marvin 26.1 7 2026-09-18 +138269 InChI InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/p-1/t31-/m1/s1 C33H65NO9P -1 Marvin 26.1 7 2026-09-18 +138269 InChIKey ZDFOCDTXDPKJKA-WJOKGBTCSA-M Marvin 26.1 7 2026-09-18 +138275 SMILE O=C(Cc1ccccc1)[N-]C1=C(Cc2ccccc2)NC(C=[NH+]1)=C1C=CC(=O)C=C1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +138275 InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H2,26,27,28,29,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +138275 InChIKey FIQGECQMUNSCET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138276 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 +138278 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@H]2O)C(=O)N1 C15H19N5O20P4 -4 Marvin 26.1 7 2026-09-18 +138280 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C15H20N5O13P2 -1 Marvin 26.1 7 2026-09-18 +138282 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1O[*] C5H7O7P -2 Marvin 26.1 7 2026-09-18 +138284 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C5H8O4 0 Marvin 26.1 7 2026-09-18 +138286 SMILE C[C@H]([NH+](C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H31N4O3 2 Marvin 26.1 7 2026-09-18 +138288 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O13P3 -3 Marvin 26.1 7 2026-09-18 +138290 SMILE CCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138290 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-8-17(37)28(42)58-12-11-31-19(38)9-10-32-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,37,39-40H,4-14H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17?,18-,21-,22-,23+,27-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138290 InChIKey OVBGFRQBFVNBFL-PMDCUQHOSA-I Marvin 26.1 7 2026-09-18 +138292 SMILE CCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138292 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-10-19(39)30(44)60-14-13-33-21(40)11-12-34-28(43)25(42)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-24(55-57(45,46)47)23(41)29(54-20)38-18-37-22-26(32)35-17-36-27(22)38/h17-20,23-25,29,39,41-42H,4-16H2,1-3H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,23-,24-,25+,29-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138292 InChIKey PQDFXIRPSAHPRP-DCLPJPSESA-I Marvin 26.1 7 2026-09-18 +138294 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C16H24N7O8P 0 Marvin 26.1 7 2026-09-18 +138296 SMILE CC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138296 InChI InChI=1S/C26H44N7O18P3S/c1-13(2)17(35)25(39)55-8-7-28-15(34)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(36)24(49-14)33-12-32-16-21(27)30-11-31-22(16)33/h11-14,17-20,24,35-37H,5-10H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,17?,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138296 InChIKey OSGWCUXYFMVTPH-MPVICIIESA-I Marvin 26.1 7 2026-09-18 +138297 SMILE CCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138297 InChI InChI=1S/C38H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(46)37(51)67-21-20-40-28(47)18-19-41-35(50)32(49)38(2,3)23-60-66(57,58)63-65(55,56)59-22-27-31(62-64(52,53)54)30(48)36(61-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,46,48-49H,4-23H2,1-3H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t26?,27-,30-,31-,32+,36-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138297 InChIKey UORNFJCSMDDBIC-FWWYCUMBSA-I Marvin 26.1 7 2026-09-18 +138298 SMILE CCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138298 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(49)40(54)70-24-23-43-31(50)21-22-44-38(53)35(52)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-34(65-67(55,56)57)33(51)39(64-30)48-28-47-32-36(42)45-27-46-37(32)48/h27-30,33-35,39,49,51-52H,4-26H2,1-3H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29?,30-,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138298 InChIKey OABXIFAEJYWYDG-MNCIRMMRSA-I Marvin 26.1 7 2026-09-18 +138299 SMILE CCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138299 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-21(41)32(46)62-16-15-35-23(42)13-14-36-30(45)27(44)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-26(57-59(47,48)49)25(43)31(56-22)40-20-39-24-28(34)37-19-38-29(24)40/h19-22,25-27,31,41,43-44H,4-18H2,1-3H3,(H,35,42)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,25-,26-,27+,31-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138299 InChIKey DGCUOCHMLBJZEF-NJLCRHPKSA-I Marvin 26.1 7 2026-09-18 +138300 SMILE CCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138300 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(43)34(48)64-18-17-37-25(44)15-16-38-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)42-22-41-26-30(36)39-21-40-31(26)42/h21-24,27-29,33,43,45-46H,4-20H2,1-3H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23?,24-,27-,28-,29+,33-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138300 InChIKey FTHAAWMGKVTJIF-UCXPIXOESA-I Marvin 26.1 7 2026-09-18 +138301 SMILE CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +138301 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,10,17-18H,1-2,8-9,11-14H2,3-6H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +138301 InChIKey KRSHQVOXPYIJQR-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 +138302 SMILE C\C(C=C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-18 +138302 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +138302 InChIKey VJVMMXUPZGOBSN-DIUMXTPXSA-N Marvin 26.1 7 2026-09-18 +138303 SMILE CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3C(=C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C(=C)CC[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138303 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138303 InChIKey GESZMTVZGWZBPW-IHIDZKKCSA-N Marvin 26.1 7 2026-09-18 +138305 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 +138305 InChI InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138305 InChIKey YOXYJGZFQYXPHZ-AEBUGLRVSA-N Marvin 26.1 7 2026-09-18 +138306 SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 +138307 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 +138307 InChI InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138307 InChIKey KABSNIWLJXCBGG-OQSIWNGOSA-N Marvin 26.1 7 2026-09-18 +138310 SMILE C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +138310 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +138310 InChIKey LKJRXYMJDDAXEN-UUMJGGROSA-K Marvin 26.1 7 2026-09-18 +138311 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +138311 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +138311 InChIKey LKJRXYMJDDAXEN-LZLHAIBVSA-K Marvin 26.1 7 2026-09-18 +138313 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +138313 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +138313 InChIKey YBDUXZKWDIUNSG-JPNUPGBZSA-N Marvin 26.1 7 2026-09-18 +138314 SMILE OSCC=C C3H6OS 0 Marvin 26.1 7 2026-09-18 +138314 InChI InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2 C3H6OS 0 Marvin 26.1 7 2026-09-18 +138314 InChIKey WLHNIAVMSNXYHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138315 SMILE C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O)[N+](C)(C)C C17H33N4O3 2 Marvin 26.1 7 2026-09-18 +138316 SMILE CN(C)[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H30N4O4 1 Marvin 26.1 7 2026-09-18 +138317 SMILE C[N+](C)(C)[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H33N4O4 2 Marvin 26.1 7 2026-09-18 +138318 SMILE C[N+]1(C)CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C18H33N4O3 2 Marvin 26.1 7 2026-09-18 +138321 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +138322 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O4 -1 Marvin 26.1 7 2026-09-18 +138322 InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-20-19(16-14-18(15-16)25-20)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t16-,17-,18+,19-,20+/m0/s1 C21H33O4 -1 Marvin 26.1 7 2026-09-18 +138322 InChIKey VQUUFWNZZIMDBR-SXNJQZKASA-M Marvin 26.1 7 2026-09-18 +138323 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O5 -1 Marvin 26.1 7 2026-09-18 +138323 InChI InChI=1S/C21H34O5/c1-15(22)7-6-8-17(23)11-12-20-19(16-13-18(14-16)26-20)9-4-2-3-5-10-21(24)25/h2,4,11-12,15-20,22-23H,3,5-10,13-14H2,1H3,(H,24,25)/p-1/b4-2-,12-11+/t15?,16-,17-,18+,19-,20+/m0/s1 C21H33O5 -1 Marvin 26.1 7 2026-09-18 +138323 InChIKey RWKLFZNKJPQWRW-RBHGNWNXSA-M Marvin 26.1 7 2026-09-18 +138324 SMILE CCC(O)CC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O5 -1 Marvin 26.1 7 2026-09-18 +138324 InChI InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/p-1/b5-3-,12-11+/t15-,16?,17-,18+,19-,20+/m0/s1 C21H33O5 -1 Marvin 26.1 7 2026-09-18 +138324 InChIKey GQTKTVLOOUFFTJ-QLKVQSEBSA-M Marvin 26.1 7 2026-09-18 +138328 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 +138328 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18+,22+,23+,24-,30+/m0/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 +138328 InChIKey UIZNKBFSRZHFMA-UMHTZZNJSA-I Marvin 26.1 7 2026-09-18 +138329 SMILE Oc1ccc2nc(sc2c1)C1=N[C@@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +138329 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +138329 InChIKey BJGNCJDXODQBOB-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +138330 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([S-])=O)C([O-])=O C12H11NO10PS -3 Marvin 26.1 7 2026-09-18 +138330 InChI InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO10PS -3 Marvin 26.1 7 2026-09-18 +138330 InChIKey ALIWKEBIEDUSIU-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-18 +138334 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C17H22N8O8P 1 Marvin 26.1 7 2026-09-18 +138340 SMILE O[C@@H]([*])[C@@H]([*])C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 +138341 SMILE [O-]C(=O)[C@H]([*])C([*])=O C3HO3 -1 Marvin 26.1 7 2026-09-18 +138358 SMILE [O-]C(=O)CCCS C4H7O2S -1 Marvin 26.1 7 2026-09-18 +138358 InChI InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1 C4H7O2S -1 Marvin 26.1 7 2026-09-18 +138358 InChIKey DTRIDVOOPAQEEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +138359 SMILE [O-]C(=O)CCCSSCCCC([O-])=O C8H12O4S2 -2 Marvin 26.1 7 2026-09-18 +138359 InChI 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CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C(O)[C@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138396 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32?,33-,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138396 InChIKey JZIQDJLBFKTBAK-JWGFFLAFSA-I Marvin 26.1 7 2026-09-18 +138398 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C=CC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138398 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,15-16,23-26,28,32-34,38,50-51H,4,6-8,10-14,17-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138398 InChIKey XQXACJRPGQOJGP-LLHOYASASA-I Marvin 26.1 7 2026-09-18 +138403 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 +138404 SMILE C\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +138404 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-5,14-16,20-22,26,37-38H,6-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +138404 InChIKey PNNYOOSXZDIZBV-HWYUJMJYSA-I Marvin 26.1 7 2026-09-18 +138405 SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +138406 SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +138407 SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +138410 SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +138411 SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +138413 SMILE CCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +138430 SMILE CC\C=C/C[C@@H]1[C@H](CCCCCC([O-])=O)CCC1=O C16H25O3 -1 Marvin 26.1 7 2026-09-18 +138430 InChI InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m1/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-18 +138430 InChIKey WIJWBOWLVOOYFR-BDSSXFGHSA-M Marvin 26.1 7 2026-09-18 +138431 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138431 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138431 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-18 +138432 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC([O-])=O)C=CC1=O C16H23O3 -1 Marvin 26.1 7 2026-09-18 +138432 InChI InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m0/s1 C16H23O3 -1 Marvin 26.1 7 2026-09-18 +138432 InChIKey SZVNKXCDJUBPQO-DWMAKUKJSA-M Marvin 26.1 7 2026-09-18 +138433 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C=CC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138433 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,13-14,21-24,26,30-32,36,48-49H,4,6,8-12,15-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138433 InChIKey JGHNLAZCRGYSEE-WZGLBKMISA-I Marvin 26.1 7 2026-09-18 +138436 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C16H31O5P -2 Marvin 26.1 7 2026-09-18 +138436 InChI InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)/p-2 C16H31O5P -2 Marvin 26.1 7 2026-09-18 +138436 InChIKey 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 +138461 SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +138461 InChI InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16-,17+,19+,20+,21-/m1/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +138461 InChIKey GITWMSHGVHCOTC-GZSKETOLSA-O Marvin 26.1 7 2026-09-18 +138462 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +138462 InChI InChI=1S/C21H24N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,17,25H,3,10-13H2,1-2H3/p+1/t17-,19-,20-,21+/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +138462 InChIKey DZPMBJHSZPWWDS-ZIBCJSCZSA-O Marvin 26.1 7 2026-09-18 +138463 SMILE [O-]C(=O)[C@H]([*])NC(=O)CC1CCC(=O)C1C\C=C/CC=O C14H17NO5 -1 Marvin 26.1 7 2026-09-18 +138464 SMILE [O-]C(=O)C\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H16NO6 -2 Marvin 26.1 7 2026-09-18 +138473 SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C[*])C([O-])=O C10H16N2O5 0 Marvin 26.1 7 2026-09-18 +138478 SMILE C[NH2+]CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C[*])C([O-])=O C11H18N2O5 0 Marvin 26.1 7 2026-09-18 +138480 SMILE C[NH+](C)CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C[*])C([O-])=O C12H20N2O5 0 Marvin 26.1 7 2026-09-18 +138481 SMILE C[N+](C)(C)CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C[*])C([O-])=O C13H22N2O5 0 Marvin 26.1 7 2026-09-18 +138482 SMILE [NH3+]CCC[C@H](NC(=O)C[C@H](O)[*])C([O-])=O C8H15N2O4 0 Marvin 26.1 7 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26.1 7 2026-09-18 +138569 InChI InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-10H,2-6,11H2,1H3,(H,13,14)/p-1/b8-7-,10-9+ C12H19O2 -1 Marvin 26.1 7 2026-09-18 +138569 InChIKey HXIKQPSPGQKVNW-UQGDGPGGSA-M Marvin 26.1 7 2026-09-18 +138587 SMILE CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138587 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138587 InChIKey YYGYPCRWZMLSGK-MXYRDGFCSA-I Marvin 26.1 7 2026-09-18 +138588 SMILE CC[C@@H](O)CC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +138588 InChI InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +138588 InChIKey REKYPYSUBKSCAT-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +138589 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C C32H54O 0 Marvin 26.1 7 2026-09-18 +138589 InChI InChI=1S/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,21-22,24,27-28,33H,11-20H2,1-9H3/b23-10-/t22-,24-,27+,28+,30-,31-,32+/m1/s1 C32H54O 0 Marvin 26.1 7 2026-09-18 +138589 InChIKey XCGCVXQNARNGON-RNBJSANHSA-N Marvin 26.1 7 2026-09-18 +138595 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C8H18N2O5P 1 Marvin 26.1 7 2026-09-18 +138596 SMILE CC(=C)[C@H]1CC[C@@](C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +138596 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10-/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +138596 InChIKey ZZVPZXLETLTSEB-WPRPVWTQSA-N Marvin 26.1 7 2026-09-18 +138597 SMILE CC(=C)[C@@H]1CC[C@](C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +138597 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10-/m1/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +138597 InChIKey ZZVPZXLETLTSEB-PSASIEDQSA-N Marvin 26.1 7 2026-09-18 +138599 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H38O 0 Marvin 26.1 7 2026-09-18 +138599 InChI InChI=1S/C30H38O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-24H,1-7H3/b9-8+,17-10+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H38O 0 Marvin 26.1 7 2026-09-18 +138599 InChIKey WJIRXBXHLMIPEE-FXMPDBABSA-N Marvin 26.1 7 2026-09-18 +138600 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H37O2 -1 Marvin 26.1 7 2026-09-18 +138600 InChI InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/p-1/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H37O2 -1 Marvin 26.1 7 2026-09-18 +138600 InChIKey FUIUCBAOBOEADA-ZPZIOZIESA-M Marvin 26.1 7 2026-09-18 +138603 SMILE [O-]P([O-])(=O)OCC1=C(C(=O)C[*])C(=O)OC1 C7H6O7P -2 Marvin 26.1 7 2026-09-18 +138604 SMILE CC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-18 +138604 InChI InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-18 +138604 InChIKey YBTPRHSACHYWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +138605 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-18 +138605 InChI InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-18 +138605 InChIKey SVSJADIUUOOBST-CMPLNLGQSA-L Marvin 26.1 7 2026-09-18 +138607 SMILE CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138607 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,15+,19+,20+,21-,25+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138607 InChIKey YYGYPCRWZMLSGK-VDGSKMPFSA-I Marvin 26.1 7 2026-09-18 +138608 SMILE CC[C@H](O)CC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +138608 InChI InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +138608 InChIKey REKYPYSUBKSCAT-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +138610 SMILE CC(C)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PS 0 Marvin 26.1 7 2026-09-18 +138611 SMILE CC(C)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +138619 SMILE C[C@@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 +138619 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 +138619 InChIKey ISYFCRWDMNBLTM-VQPBACBFSA-N Marvin 26.1 7 2026-09-18 +13862 SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 +13862 InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 +13862 InChIKey AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +138620 SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +138621 SMILE [O-]P([O-])(=O)OC[C@@H]1COC(=O)[C@H]1C(=O)C[*] C7H8O7P -2 Marvin 26.1 7 2026-09-18 +138622 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +138623 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +138626 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)C1C\C=C/CCO)C([O-])=O C18H27NO5 -2 Marvin 26.1 7 2026-09-18 +138626 InChI InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14?,17-/m0/s1 C18H27NO5 -2 Marvin 26.1 7 2026-09-18 +138626 InChIKey TXHIPUZLOILIIU-MJYWSMEFSA-L Marvin 26.1 7 2026-09-18 +138627 SMILE CC\C=C/CC1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +138627 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14?,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +138627 InChIKey IBZYPBGPOGJMBF-LVJZJYDISA-L Marvin 26.1 7 2026-09-18 +138628 SMILE CCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138628 InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138628 InChIKey AIYBLGFBHQLGMH-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 +138630 SMILE CCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138630 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-6-15(35)26(40)56-10-9-29-17(36)7-8-30-24(39)21(38)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,35,37-38H,4-12H2,1-3H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15?,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138630 InChIKey FWPHMBHGUDAPRV-XGGCCDIMSA-I Marvin 26.1 7 2026-09-18 +138631 SMILE CCCCCCCCCCCCCCCCC=O C17H34O 0 Marvin 26.1 7 2026-09-18 +138631 InChI InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 C17H34O 0 Marvin 26.1 7 2026-09-18 +138631 InChIKey PIYDVAYKYBWPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138632 SMILE CCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138632 InChI InChI=1S/C33H58N7O18P3S/c1-5-6-7-8-9-10-11-20(2)24(42)32(46)62-15-14-35-22(41)12-13-36-30(45)27(44)33(3,4)17-55-61(52,53)58-60(50,51)54-16-21-26(57-59(47,48)49)25(43)31(56-21)40-19-39-23-28(34)37-18-38-29(23)40/h18-21,24-27,31,42-44H,5-17H2,1-4H3,(H,35,41)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t20?,21-,24?,25-,26-,27+,31-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138632 InChIKey AJXYXFQWXBHSBR-GISZRNOTSA-I Marvin 26.1 7 2026-09-18 +138633 SMILE CCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138633 InChI InChI=1S/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t18?,19-,22?,23-,24-,25+,29-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138633 InChIKey VKJHFPCCYROAEH-KMIJOLQASA-I Marvin 26.1 7 2026-09-18 +138634 SMILE CCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +138634 InChI InChI=1S/C31H54N7O17P3S/c1-5-6-7-8-9-19(2)14-22(40)59-13-12-33-21(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +138634 InChIKey KWEZYLNBQQYXLW-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 +138635 SMILE CCCCCCCCCCCCCC[C@@H](O)C=O C16H32O2 0 Marvin 26.1 7 2026-09-18 +138635 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1 C16H32O2 0 Marvin 26.1 7 2026-09-18 +138635 InChIKey BKBDVQVDRVGXKT-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +138636 SMILE CCCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138636 InChI InChI=1S/C34H60N7O18P3S/c1-5-6-7-8-9-10-11-12-21(2)25(43)33(47)63-16-15-36-23(42)13-14-37-31(46)28(45)34(3,4)18-56-62(53,54)59-61(51,52)55-17-22-27(58-60(48,49)50)26(44)32(57-22)41-20-40-24-29(35)38-19-39-30(24)41/h19-22,25-28,32,43-45H,5-18H2,1-4H3,(H,36,42)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/t21?,22-,25?,26-,27-,28+,32-/m1/s1 C34H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138636 InChIKey QVMHSWYPRSCCHY-ZVRLPPNOSA-I Marvin 26.1 7 2026-09-18 +138637 SMILE CCCCCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +138637 InChI InChI=1S/C34H60N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t22?,23-,27-,28-,29+,33-/m1/s1 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +138637 InChIKey IHISIHLMYMTWKU-UZDIFWIKSA-I Marvin 26.1 7 2026-09-18 +138651 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +138654 SMILE CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138654 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138654 InChIKey KCYAHSOGWAZYJF-UEMWZVKSSA-I Marvin 26.1 7 2026-09-18 +138656 SMILE C[C@@H]1CC[C@@]2(C)CC[C@@H]([C@@H]2[C@]11CCC(C)=CC1)C(C)=C C20H32 0 Marvin 26.1 7 2026-09-18 +138656 InChI InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +138656 InChIKey IIMQNFIZNZKEMW-SWBPCFCJSA-N Marvin 26.1 7 2026-09-18 +138658 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO[*])O[*] C21H36O4 0 Marvin 26.1 7 2026-09-18 +138661 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C58H107NO11P -3 Marvin 26.1 7 2026-09-18 +138661 InChI InChI=1S/C58H110NO11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)67-50-53(70-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-68-71(65,66)69-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h26,28,53-54H,4-25,27,29-52H2,1-3H3,(H,59,60)(H,63,64)(H,65,66)/p-3/b28-26-/t53-,54+/m1/s1 C58H107NO11P -3 Marvin 26.1 7 2026-09-18 +138661 InChIKey DMBATYOPPCIICJ-YWPJBLNKSA-K Marvin 26.1 7 2026-09-18 +138662 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C([O-])=O C40H75NO10P -3 Marvin 26.1 7 2026-09-18 +138662 InChI InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(44)49-33-36(42)34-50-52(47,48)51-35-37(40(45)46)41-38(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3,(H,41,43)(H,45,46)(H,47,48)/p-3/t36-,37+/m1/s1 C40H75NO10P -3 Marvin 26.1 7 2026-09-18 +138662 InChIKey ADVRBBXWUTVFNX-AARKOHAPSA-K Marvin 26.1 7 2026-09-18 +138663 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H108NO8P -2 Marvin 26.1 7 2026-09-18 +138663 InChI InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/p-2/b28-26-,51-47-/t55-/m1/s1 C57H108NO8P -2 Marvin 26.1 7 2026-09-18 +138663 InChIKey UQKONGBTZFNBQX-SFVTZJANSA-L Marvin 26.1 7 2026-09-18 +138664 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H95NO4 0 Marvin 26.1 7 2026-09-18 +138664 InChI InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1 C48H95NO4 0 Marvin 26.1 7 2026-09-18 +138664 InChIKey KSVODRGOBYCXKF-HFBOQBPWSA-N Marvin 26.1 7 2026-09-18 +138676 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 +138676 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18-,25-24+,29-20+,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-18 +138676 InChIKey WIYYXLSPNGTKOH-IIFYKUDISA-N Marvin 26.1 7 2026-09-18 +138691 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 +138691 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20-,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-18 +138691 InChIKey WIYYXLSPNGTKOH-ZAEWJIFQSA-N Marvin 26.1 7 2026-09-18 +1387 SMILE OCC(O)c1ccc(O)c(O)c1 C8H10O4 0 Marvin 26.1 7 2026-09-18 +1387 InChI InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 C8H10O4 0 Marvin 26.1 7 2026-09-18 +1387 InChIKey MTVWFVDWRVYDOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138704 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 +138704 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26- C34H56O2 0 Marvin 26.1 7 2026-09-18 +138704 InChIKey WIYYXLSPNGTKOH-IRPZNPCQSA-N Marvin 26.1 7 2026-09-18 +138718 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 +138718 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-18 +138718 InChIKey WIYYXLSPNGTKOH-OGBLRLSYSA-N Marvin 26.1 7 2026-09-18 +138721 SMILE CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC C28H56O2 0 Marvin 26.1 7 2026-09-18 +138721 InChI InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 C28H56O2 0 Marvin 26.1 7 2026-09-18 +138721 InChIKey DZKXJUASMGQEMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +138722 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 +138722 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28- C36H60O2 0 Marvin 26.1 7 2026-09-18 +138722 InChIKey VYGQUTWHTHXGQB-ILAPVCSWSA-N Marvin 26.1 7 2026-09-18 +138723 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H69O8P -2 Marvin 26.1 7 2026-09-18 +138723 InChI InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1 C43H69O8P -2 Marvin 26.1 7 2026-09-18 +138723 InChIKey VHSGASDFETVZBV-PYQLHGAXSA-L Marvin 26.1 7 2026-09-18 +138724 SMILE CCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H42O2 0 Marvin 26.1 7 2026-09-18 +138724 InChI InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+ C27H42O2 0 Marvin 26.1 7 2026-09-18 +138724 InChIKey QLFIHDFIMGLXEA-XOEOKOMISA-N Marvin 26.1 7 2026-09-18 +138726 SMILE [*]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])cc([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 +138730 SMILE COc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C16H3O3 0 Marvin 26.1 7 2026-09-18 +138731 SMILE COc1c([*])c(O)c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C16H4O4 0 Marvin 26.1 7 2026-09-18 +138732 SMILE COc1c([*])c(OC)c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C17H6O4 0 Marvin 26.1 7 2026-09-18 +138733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +138733 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +138733 InChIKey WADQQVAMGZIDFQ-IKGTUSEWSA-L Marvin 26.1 7 2026-09-18 +138734 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(CO[*])O[*] C21H40O3 0 Marvin 26.1 7 2026-09-18 +138735 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H106O5 0 Marvin 26.1 7 2026-09-18 +138735 InChI InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27- C57H106O5 0 Marvin 26.1 7 2026-09-18 +138735 InChIKey CWVUILNZCWRGFS-IUPFWZBJSA-N Marvin 26.1 7 2026-09-18 +138803 SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C12H15N6O7P 0 Marvin 26.1 7 2026-09-18 +138808 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +138808 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +138808 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 +138809 SMILE O[C@H](CC([O-])=O)C=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 +138809 InChI InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 +138809 InChIKey QWHDXIUUXWGQME-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +138842 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138842 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,27-,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138842 InChIKey MHVCMYOMCROIEL-PQUKDGTCSA-I Marvin 26.1 7 2026-09-18 +138843 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138843 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +138843 InChIKey URZYEVFFDFMJGU-FNIFKXOHSA-I Marvin 26.1 7 2026-09-18 +138881 SMILE OC[C@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +138881 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +138881 InChIKey RHKKZBWRNHGJEZ-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 +138897 SMILE [*]c1cc([*])c(c([*])c1)C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 +138919 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +138919 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +138919 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-18 +138936 SMILE CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H43N2O2 1 Marvin 26.1 7 2026-09-18 +138942 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O C20H30O2 0 Marvin 26.1 7 2026-09-18 +138942 InChI InChI=1S/C20H30O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15,21-22H,6-10H2,1-5H3/t15-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +138942 InChIKey MUVSVZOWXAYLSD-YWZLYKJASA-N Marvin 26.1 7 2026-09-18 +138943 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2c(O)c1O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +138943 InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +138943 InChIKey QRYRORQUOLYVBU-VBKZILBWSA-M Marvin 26.1 7 2026-09-18 +138944 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O C20H30O2 0 Marvin 26.1 7 2026-09-18 +138944 InChI InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +138944 InChIKey PRYXPGFZVGZNBL-ADLFWFRXSA-N Marvin 26.1 7 2026-09-18 +138945 SMILE CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138945 InChI InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138945 InChIKey VLRYIIPJIVGFIV-QQSFYHFXSA-N Marvin 26.1 7 2026-09-18 +138946 SMILE CC1(C)CC[C@@]2([C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 +138946 InChI InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 +138946 InChIKey YKOPWPOFWMYZJZ-FMMUPTMQSA-M Marvin 26.1 7 2026-09-18 +138948 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 +138948 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 +138948 InChIKey YAAGNRWEJSZFLV-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +138950 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 +138950 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 +138950 InChIKey GMICVRNSOOSANN-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +138951 SMILE Oc1c([*])cc([*])c(c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*] C15H2O3 0 Marvin 26.1 7 2026-09-18 +138955 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138955 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138955 InChIKey JYNBNJRQZZSLPN-NYVWVNPOSA-N Marvin 26.1 7 2026-09-18 +138961 SMILE CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O C20H28O2 0 Marvin 26.1 7 2026-09-18 +138961 InChI InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +138961 InChIKey IPEHJNRNYPOFII-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +138962 SMILE CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O C20H28O3 0 Marvin 26.1 7 2026-09-18 +138962 InChI InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +138962 InChIKey GDLRDIDXYBIPFY-YWZLYKJASA-N Marvin 26.1 7 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C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 +138972 InChI InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +138972 InChIKey BXJMMHFVUAQJBV-WSZKGZBVSA-N Marvin 26.1 7 2026-09-18 +138973 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O2 0 Marvin 26.1 7 2026-09-18 +138973 InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +138973 InChIKey GBFPAYOKITZRAZ-XALYZVBKSA-N Marvin 26.1 7 2026-09-18 +138974 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H52O4 0 Marvin 26.1 7 2026-09-18 +138974 InChI InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 C30H52O4 0 Marvin 26.1 7 2026-09-18 +138974 InChIKey JLYBBRAAICDTIS-AYEHCKLZSA-N Marvin 26.1 7 2026-09-18 +138975 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C36H62O9 0 Marvin 26.1 7 2026-09-18 +138975 InChI InChI=1S/C36H62O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 +138975 InChIKey LLZGAVAIPZROOJ-FDWAMWGASA-N Marvin 26.1 7 2026-09-18 +138980 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+]2CC3(COC3)C2)cc1 C25H27N4O5 1 Marvin 26.1 7 2026-09-18 +138980 InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3/p+1 C25H27N4O5 1 Marvin 26.1 7 2026-09-18 +138980 InChIKey BKKPIQPFRAPEAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +139019 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+]2CC(CO)(CO)C2)cc1 C25H29N4O6 1 Marvin 26.1 7 2026-09-18 +139019 InChI InChI=1S/C25H28N4O6/c1-33-19-8-4-18(5-9-19)22-26-27-23(35-22)24(32)29-11-21(12-29)34-20-6-2-17(3-7-20)10-28-13-25(14-28,15-30)16-31/h2-9,21,30-31H,10-16H2,1H3/p+1 C25H29N4O6 1 Marvin 26.1 7 2026-09-18 +139019 InChIKey OTFLAJNTHVWZOG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +139021 SMILE [*]\C=C/[*] C2H2 0 Marvin 26.1 7 2026-09-18 +139032 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +139032 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11-,19-13-,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +139032 InChIKey OINNEUNVOZHBOX-XBQSVVNOSA-K Marvin 26.1 7 2026-09-18 +139048 SMILE OC[C@H](NC([*])=O)[C@H](O)C[*] C5H9NO3 0 Marvin 26.1 7 2026-09-18 +139051 SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)[*] C5H9NO4 0 Marvin 26.1 7 2026-09-18 +139052 SMILE O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C11H19NO11P -1 Marvin 26.1 7 2026-09-18 +139053 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C11H19NO12P -1 Marvin 26.1 7 2026-09-18 +139065 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO16P -1 Marvin 26.1 7 2026-09-18 +139066 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO17P -1 Marvin 26.1 7 2026-09-18 +139069 SMILE [NH3+]CCc1c[nH]c2cccc(O)c12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +139069 InChI InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +139069 InChIKey FKIRTWDHOWAQGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +139070 SMILE [NH3+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C10H12N2O4P -1 Marvin 26.1 7 2026-09-18 +139070 InChI InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)/p-1 C10H12N2O4P -1 Marvin 26.1 7 2026-09-18 +139070 InChIKey IKQGYCWFBVEAKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +139071 SMILE C[NH2+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 +139071 InChI InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p-1 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 +139071 InChIKey WTPBXXCVZZZXKR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +139072 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 +139072 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 +139072 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +139073 SMILE [NH3+][C@@H](CCC([O-])=NP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 +139073 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-2-4(8)7-14(11,12)13/h3H,1-2,6H2,(H,9,10)(H3,7,8,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 +139073 InChIKey SXNYIVOHZKYIJV-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +139075 SMILE C[N+]1=C(N)C=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C1=O C10H14N3O6P 0 Marvin 26.1 7 2026-09-18 +139090 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C37H68NO25P2 -2 Marvin 26.1 7 2026-09-18 +139095 SMILE OC1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C5H8O6P -1 Marvin 26.1 7 2026-09-18 +139096 SMILE C[n+]1cnc2n(cnc2c1N)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H14N5O5P 0 Marvin 26.1 7 2026-09-18 +139104 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCC)CC([O-])=O C20H37O5 -1 Marvin 26.1 7 2026-09-18 +139104 InChI InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1/t17-,18-/m1/s1 C20H37O5 -1 Marvin 26.1 7 2026-09-18 +139104 InChIKey ZFPAFAWFRTWCSK-QZTJIDSGSA-M Marvin 26.1 7 2026-09-18 +139114 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\[*] C19H27 0 Marvin 26.1 7 2026-09-18 +139115 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C C19H27 0 Marvin 26.1 7 2026-09-18 +139120 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C19H27 0 Marvin 26.1 7 2026-09-18 +139126 SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3S 0 Marvin 26.1 7 2026-09-18 +139127 SMILE [O-]C(=O)[C@H](CSC#N)[NH2+][*] C4H5N2O2S 0 Marvin 26.1 7 2026-09-18 +139129 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C19H23 0 Marvin 26.1 7 2026-09-18 +139130 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C19H23 0 Marvin 26.1 7 2026-09-18 +139140 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCC\C=C/CCCCCCCC C42H78NO8 -1 Marvin 26.1 7 2026-09-18 +139140 InChI InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 C42H78NO8 -1 Marvin 26.1 7 2026-09-18 +139140 InChIKey MVGFIPNJBNBHNC-HVFXMTMESA-M Marvin 26.1 7 2026-09-18 +139147 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +139147 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +139147 InChIKey UJXBXUSHOWRLIG-JDLYWALLSA-L Marvin 26.1 7 2026-09-18 +139148 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +139148 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +139148 InChIKey DKHMHRQWWQWLAI-PNMGQCLPSA-K Marvin 26.1 7 2026-09-18 +139150 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 +139150 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-35-39(43)37-51-53(47,48)52-38-40(44)36-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 +139150 InChIKey GNCZTBXGLUHKAP-JOZUOZHYSA-M Marvin 26.1 7 2026-09-18 +139151 SMILE Cc1nc(sc1CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 +139151 InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t8-,11-,12-,16-/m1/s1 C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 +139151 InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-L Marvin 26.1 7 2026-09-18 +139152 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 +139152 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 +139152 InChIKey FQQQKGAFQIIGLQ-RXWKEIDKSA-M Marvin 26.1 7 2026-09-18 +139156 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COP([O-])(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 +139156 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 +139156 InChIKey ZCXRIDHJRROVJY-JOZUOZHYSA-M Marvin 26.1 7 2026-09-18 +139157 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 +139157 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 +139157 InChIKey UJUVFUFXJONDDC-RXWKEIDKSA-M Marvin 26.1 7 2026-09-18 +139161 SMILE COc1ccc(C[NH+](C)CC2(C)COC2)cc1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 +139161 InChI InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 +139161 InChIKey PHGMVEPLTMCGOB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +139162 SMILE COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1 C19H22O8 0 Marvin 26.1 7 2026-09-18 +139162 InChI InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1 C19H22O8 0 Marvin 26.1 7 2026-09-18 +139162 InChIKey BIWKXNFEOZXNLX-BBHIFXBUSA-N Marvin 26.1 7 2026-09-18 +139164 SMILE COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 +139164 InChI InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3/p+1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 +139164 InChIKey LGEIPBYULZCRGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +139171 SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C(O)[*])C([O-])=O C10H16N2O6 0 Marvin 26.1 7 2026-09-18 +139181 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H35O8 -1 Marvin 26.1 7 2026-09-18 +139181 InChI InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/p-1/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1 C26H35O8 -1 Marvin 26.1 7 2026-09-18 +139181 InChIKey MTGFYEHKPMOVNE-NEFMKCFNSA-M Marvin 26.1 7 2026-09-18 +139182 SMILE C\C(\C=C\C1=C(C)C(CCC1(C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)=C/C=C/C(/C)=C/C([O-])=O C26H34O9 -2 Marvin 26.1 7 2026-09-18 +139182 InChI InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/p-2/b8-6+,10-9+,14-7+,15-13+/t18?,20-,21-,22+,23-,25+/m0/s1 C26H34O9 -2 Marvin 26.1 7 2026-09-18 +139182 InChIKey LVCMXFSJTNPFHH-YUJSZCEWSA-L Marvin 26.1 7 2026-09-18 +139183 SMILE C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +139183 InChI InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/p-1/b9-6+,13-10+,15-8+,16-14+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 +139183 InChIKey KEEHJLBAOLGBJZ-WEDZBJJJSA-M Marvin 26.1 7 2026-09-18 +139184 SMILE C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H35O9 -1 Marvin 26.1 7 2026-09-18 +139184 InChI InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/p-1/b9-6+,13-10+,15-8+,16-14+/t18-,19-,20+,21-,23+,25?,26?/m0/s1 C26H35O9 -1 Marvin 26.1 7 2026-09-18 +139184 InChIKey BZPOQLONXBJGAZ-WSPRJJCZSA-M Marvin 26.1 7 2026-09-18 +139185 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H33O9 -1 Marvin 26.1 7 2026-09-18 +139185 InChI InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/p-1/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1 C26H33O9 -1 Marvin 26.1 7 2026-09-18 +139185 InChIKey SIKFAVWPHMSCBL-QKLNHPSXSA-M Marvin 26.1 7 2026-09-18 +139218 SMILE [O-][N+](=O)C([*])[*] CHNO2 0 Marvin 26.1 7 2026-09-18 +139228 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 +139228 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m1/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 +139228 InChIKey ZCXRIDHJRROVJY-VGHPCWFHSA-M Marvin 26.1 7 2026-09-18 +139230 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H](O)CO 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SMILE CC(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C8H3O2 0 Marvin 26.1 7 2026-09-18 +140311 SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 +140311 InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 +140311 InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +140317 SMILE [O-]S(=O)(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C6O4S -1 Marvin 26.1 7 2026-09-18 +140327 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10 0 Marvin 26.1 7 2026-09-18 +140328 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 +140329 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 +140329 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 +140329 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-18 +140330 SMILE C[C@@H](O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 +140330 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10+,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 +140330 InChIKey YXBSCYMMPXQFDS-LBIZDXDESA-O Marvin 26.1 7 2026-09-18 +140331 SMILE Oc1c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 +140332 SMILE COc1c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C16H5O3 0 Marvin 26.1 7 2026-09-18 +140347 SMILE [O-]C(=O)C([*])C([*])[NH2+][*] C3H4NO2 0 Marvin 26.1 7 2026-09-18 +140349 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-18 +140349 InChI InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)16-11-7-5-4-6-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3,5-13,16-17,20-21,25-26H,2,4,14-15,18-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-18 +140349 InChIKey NQUUEKCCEOGKDL-XGTWDWJNSA-M Marvin 26.1 7 2026-09-18 +140356 SMILE COc1c([*])c([*])c2C(=O)C(=C([*])Oc2c1[*])c1c([*])c([*])c([*])c([*])c1[*] C16H3O3 0 Marvin 26.1 7 2026-09-18 +140357 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[*]NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@H]1O C16H27N2O13 1 Marvin 26.1 7 2026-09-18 +140358 SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +140359 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H11N2O12P2 -2 Marvin 26.1 7 2026-09-18 +140369 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[*]NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@H]1O C24H40N3O21P 0 Marvin 26.1 7 2026-09-18 +140371 SMILE OC[C@H]1O[C@H](O[*]NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C16H26N2O16P -1 Marvin 26.1 7 2026-09-18 +140372 SMILE OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +140372 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +140372 InChIKey HHQOOERQSFJGEP-ZSIQDKGESA-A Marvin 26.1 7 2026-09-18 +140374 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +140374 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +140374 InChIKey UPHPWXPNZIOZJL-PTQMNWPWSA-A Marvin 26.1 7 2026-09-18 +140377 SMILE [*]c1c([*])c([*])c([C@@H]2CC(=O)c3c([*])c([*])c([*])c([*])c3O2)c([*])c1[*] C15H3O2 0 Marvin 26.1 7 2026-09-18 +140379 SMILE OC1OC([*])C(O)C(O)C1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +140380 SMILE OC1C(O)C([*])OC(=O)C1O C5H7O5 0 Marvin 26.1 7 2026-09-18 +140383 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O C20H31O11 -1 Marvin 26.1 7 2026-09-18 +140383 InChI InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)/p-1/t11-,12-,13-,14-,15-/m1/s1 C20H31O11 -1 Marvin 26.1 7 2026-09-18 +140383 InChIKey REGBMADJTTZONK-KJWHEZOQSA-M Marvin 26.1 7 2026-09-18 +140384 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O C16H25O9 -1 Marvin 26.1 7 2026-09-18 +140384 InChI InChI=1S/C16H26O9/c1-9(17)5-14(20)24-11(3)7-16(22)25-12(4)8-15(21)23-10(2)6-13(18)19/h9-12,17H,5-8H2,1-4H3,(H,18,19)/p-1/t9-,10-,11-,12-/m1/s1 C16H25O9 -1 Marvin 26.1 7 2026-09-18 +140384 InChIKey KKXWXOTXCXUUCX-DDHJBXDOSA-M Marvin 26.1 7 2026-09-18 +140385 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O C12H19O7 -1 Marvin 26.1 7 2026-09-18 +140385 InChI InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/p-1/t7-,8-,9-/m1/s1 C12H19O7 -1 Marvin 26.1 7 2026-09-18 +140385 InChIKey CWLWBMWELZSMPG-IWSPIJDZSA-M Marvin 26.1 7 2026-09-18 +140403 SMILE O[C@H](CO\C=C/[*])COP([O-])(=O)OCCNC([*])=O C8H13NO7P -1 Marvin 26.1 7 2026-09-18 +140426 SMILE [O-]c1c(Cl)cc(Cl)cc1Cl C6H2Cl3O -1 Marvin 26.1 7 2026-09-18 +140426 InChI InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C6H2Cl3O -1 Marvin 26.1 7 2026-09-18 +140426 InChIKey LINPIYWFGCPVIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +140432 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +140433 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +140433 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9-,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +140433 InChIKey JODIKEOQZLFXPK-AVOXIQDMSA-L Marvin 26.1 7 2026-09-18 +140434 SMILE [C-]#[N+]\C=C/c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-18 +140434 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6- C11H8N2 0 Marvin 26.1 7 2026-09-18 +140434 InChIKey JQMYMZZLIOIXEO-SREVYHEPSA-N Marvin 26.1 7 2026-09-18 +140439 SMILE CC(C)=CCC\C(C)=C\CC1(\C=C/[N+]#[C-])C=Nc2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-18 +140439 InChI InChI=1S/C21H24N2/c1-17(2)8-7-9-18(3)12-13-21(14-15-22-4)16-23-20-11-6-5-10-19(20)21/h5-6,8,10-12,14-16H,7,9,13H2,1-3H3/b15-14-,18-12+ C21H24N2 0 Marvin 26.1 7 2026-09-18 +140439 InChIKey RDFHTLPPJOQCJA-DATWYKNKSA-N Marvin 26.1 7 2026-09-18 +140440 SMILE C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +140440 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +140440 InChIKey SLUFHMQYBPOTFZ-LKRGOLFISA-N Marvin 26.1 7 2026-09-18 +140441 SMILE C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +140441 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +140441 InChIKey SLUFHMQYBPOTFZ-BQBKMSKFSA-N Marvin 26.1 7 2026-09-18 +140442 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H24N2 0 Marvin 26.1 7 2026-09-18 +140442 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +140442 InChIKey NEYJIGPAQAKWSI-QBGRRASTSA-N Marvin 26.1 7 2026-09-18 +140444 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +140445 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +140446 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +140451 SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](CO\C=C/[*])OC([*])=O C9H12NO8P -1 Marvin 26.1 7 2026-09-18 +140452 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O7P -2 Marvin 26.1 7 2026-09-18 +140452 InChI InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38H,3-17,19,21-32,34,36-37H2,1-2H3,(H2,41,42,43)/p-2/b20-18-,35-33-/t38-/m1/s1 C39H73O7P -2 Marvin 26.1 7 2026-09-18 +140452 InChIKey ZJGMUQGWZOJOAO-VDWFBKDDSA-L Marvin 26.1 7 2026-09-18 +140454 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1 C19H28BrN4O9PS 0 Marvin 26.1 7 2026-09-18 +140455 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1 C19H27Br2N4O9PS 0 Marvin 26.1 7 2026-09-18 +140456 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]c(Br)c(Br)c1Br C19H26Br3N4O9PS 0 Marvin 26.1 7 2026-09-18 +140466 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 +140466 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 +140466 InChIKey PGOYMURMZNDHNS-MYPRUECHSA-M Marvin 26.1 7 2026-09-18 +140467 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 +140467 InChI InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 +140467 InChIKey QMHCWDVPABYZMC-MYPRUECHSA-M Marvin 26.1 7 2026-09-18 +140468 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C([O-])=O C30H44O5 -2 Marvin 26.1 7 2026-09-18 +140468 InChI InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 C30H44O5 -2 Marvin 26.1 7 2026-09-18 +140468 InChIKey PAIBKVQNJKUVCE-JUENUIDLSA-L Marvin 26.1 7 2026-09-18 +140471 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C[C@H](O)CCCCCC)OC(=O)CCCCCCC\C=C/C[C@H](O)CCCCCC C57H104O9 0 Marvin 26.1 7 2026-09-18 +140471 InChI InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1 C57H104O9 0 Marvin 26.1 7 2026-09-18 +140471 InChIKey ZEMPKEQAKRGZGQ-VBJOUPRGSA-N Marvin 26.1 7 2026-09-18 +140494 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](OP([O-])([O-])=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C20H33NO19P -1 Marvin 26.1 7 2026-09-18 +140495 SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](OP([O-])([O-])=O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C26H40NO25P -2 Marvin 26.1 7 2026-09-18 +140497 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 +140497 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 +140497 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-18 +140498 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 +140498 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 +140498 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-18 +140509 SMILE [NH3+][C@H](Cc1c[nH]c2cc(Cl)ccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +140509 InChI InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +140509 InChIKey FICLVQOYKYBXFN-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +140525 SMILE CCCCCC[C@H](O)C\C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C[C@@H](O)CCCCCC C39H72O7 0 Marvin 26.1 7 2026-09-18 +140525 InChI InChI=1S/C39H72O7/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-38(43)45-34-37(33-40)46-39(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18-/t35-,36-,37-/m0/s1 C39H72O7 0 Marvin 26.1 7 2026-09-18 +140525 InChIKey IZAGFRITZBFHFI-TUAYVKMKSA-N Marvin 26.1 7 2026-09-18 +140526 SMILE CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC C15H28O5 0 Marvin 26.1 7 2026-09-18 +140526 InChI InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m0/s1 C15H28O5 0 Marvin 26.1 7 2026-09-18 +140526 InChIKey DRUFTGMQJWWIOL-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +140527 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC)OC(=O)CCCCC C33H60O6 0 Marvin 26.1 7 2026-09-18 +140527 InChI InChI=1S/C33H60O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-26-32(35)38-29-30(39-33(36)27-23-9-6-3)28-37-31(34)25-22-8-5-2/h15-16,30H,4-14,17-29H2,1-3H3/b16-15-/t30-/m1/s1 C33H60O6 0 Marvin 26.1 7 2026-09-18 +140527 InChIKey GECPZXRQQXVFDC-PPFYFSGOSA-N Marvin 26.1 7 2026-09-18 +140528 SMILE CSC1=NC(=[NH2+])[N-]c2[nH]cnc12 C6H7N5S 0 Marvin 26.1 7 2026-09-18 +140528 InChI InChI=1S/C6H6N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H2-,7,8,9,10,11)/q-1/p+1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 +140528 InChIKey GAJGYRNREAFAEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +140532 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H41NO9P -1 Marvin 26.1 7 2026-09-18 +140533 SMILE CC([O-])=[NH+]c1cc(ccc1O)C([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +140533 InChI InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +140533 InChIKey BXBFVCYLJXGOGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +140534 SMILE CC([O-])=[NH+]c1cc(C=O)ccc1O C9H9NO3 0 Marvin 26.1 7 2026-09-18 +140534 InChI InChI=1S/C9H9NO3/c1-6(12)10-8-4-7(5-11)2-3-9(8)13/h2-5,13H,1H3,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-18 +140534 InChIKey ODYOPAJBVPISJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +140537 SMILE CCOP([O-])(=O)OCC C4H10O4P -1 Marvin 26.1 7 2026-09-18 +140537 InChI InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)/p-1 C4H10O4P -1 Marvin 26.1 7 2026-09-18 +140537 InChIKey UCQFCFPECQILOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +140559 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +140564 SMILE CC(C)C1CCC(C)=C2CCC(C)=CC12 C15H24 0 Marvin 26.1 7 2026-09-18 +140564 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +140564 InChIKey FUCYIEXQVQJBKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +140573 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7 1 Marvin 26.1 7 2026-09-18 +140575 SMILE OC[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 1 Marvin 26.1 7 2026-09-18 +140576 SMILE OC[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@@H]1O C9H16NO7 1 Marvin 26.1 7 2026-09-18 +140594 SMILE OC([*])([*])C(O)([*])[*] C2H2O2 0 Marvin 26.1 7 2026-09-18 +140596 SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 +140597 SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 +140599 SMILE 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C7H17N2O4 1 Marvin 26.1 7 2026-09-18 +140642 InChIKey AMWXKTONOZFJHL-GDVGLLTNSA-O Marvin 26.1 7 2026-09-18 +140647 SMILE Oc1ccc(C[C@H]([N+]#[C-])C([O-])=O)cc1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +140647 InChI InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/p-1/t9-/m0/s1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +140647 InChIKey YAVJAMZLLTZAJX-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +140648 SMILE Oc1ccc(\C=C(\[N+]#[C-])C([O-])=O)cc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +140648 InChI InChI=1S/C10H7NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,12H,(H,13,14)/p-1/b9-6+ C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +140648 InChIKey FGAAMKTYLMBGNP-RMKNXTFCSA-M Marvin 26.1 7 2026-09-18 +140650 SMILE Oc1ccc(\C=C\[N+]#[C-])cc1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +140650 InChI InChI=1S/C9H7NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-7,11H/b7-6+ C9H7NO 0 Marvin 26.1 7 2026-09-18 +140650 InChIKey DPQRSJXKWWAJGK-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 +140652 SMILE 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SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +140676 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O3 0 Marvin 26.1 7 2026-09-18 +140676 InChIKey ITSJHBXHRYIFLX-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 +140677 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)CCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +140677 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O 0 Marvin 26.1 7 2026-09-18 +140677 InChIKey JCRCKXUPYKELBT-QQGJMDNJSA-N Marvin 26.1 7 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[O-]C(=[NH2+])N[C@@H](C([O-])=O)c1ccccc1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 +140758 InChI InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1/t7-/m1/s1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 +140758 InChIKey GIOUOHDKHHZWIQ-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +140764 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 +140785 SMILE [N+]12=C3[C@H](C(C)(C)C1=CC1=[N+]4C([C@]([C@@H]1CCC(N)=O)(CC(N)=O)C)=C(C)C1=[N+]5[C@]([C@H]6[C@H](CC(N)=O)[C@]7(C)C(N6[Co-3]245([n+]2c4c(cc(C)c(C)c4)n([C@H]4O[C@H](CO)[C@@H](OP([O-])(O[C@H](C)CNC(CC7)=O)=O)[C@H]4O)c2)[*])=C3C)(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)CCC(N)=O C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +140981 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +140981 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +140981 InChIKey NTXGVHCCXVHYCL-NHGILVFESA-K Marvin 26.1 7 2026-09-18 +140991 SMILE C[*]C(O)=O C2H4O2 0 Marvin 26.1 7 2026-09-18 +140992 SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +140994 SMILE [O-][N+](=O)c1ccc(OS([O-])(=O)=O)cc1 C6H4NO6S -1 Marvin 26.1 7 2026-09-18 +140994 InChI InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1 C6H4NO6S -1 Marvin 26.1 7 2026-09-18 +140994 InChIKey JBGHTSSFSSUKLR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +140999 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +140999 InChI InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +140999 InChIKey FYGDTMLNYKFZSV-DZOUCCHMSA-N Marvin 26.1 7 2026-09-18 +141002 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +141002 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +141002 InChIKey ADPQVXWEVQETCB-AGPIPWNKSA-N Marvin 26.1 7 2026-09-18 +141003 SMILE COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +141003 InChI InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +141003 InChIKey VBIRCRCPHNUJAS-AFHBHXEDSA-N Marvin 26.1 7 2026-09-18 +141004 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 +141004 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 +141004 InChIKey IGSYEZFZPOZFNC-LKIWRGPLSA-L Marvin 26.1 7 2026-09-18 +141013 SMILE [Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-18 +141013 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-18 +141013 InChIKey XPXNVUGKNFNAEQ-JFYQDRLCSA-K Marvin 26.1 7 2026-09-18 +141014 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C(=[*])[NH+]=C([*])C([*])=C1[*] C9H10N2O4 1 Marvin 26.1 7 2026-09-18 +141020 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)C[C@@H](O)[C@H]3[C@@](C)(O)C\C=C1/2 C20H34O2 0 Marvin 26.1 7 2026-09-18 +141020 InChI InChI=1S/C20H34O2/c1-12(2)14-6-8-19(4)11-15-13(3)10-17(21)18(15)20(5,22)9-7-16(14)19/h7,12-15,17-18,21-22H,6,8-11H2,1-5H3/b16-7-/t13-,14-,15-,17-,18+,19-,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +141020 InChIKey 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N\C(\C=C/C([O-])=O)=C\C(=O)C([O-])=O C7H5NO5 -2 Marvin 26.1 7 2026-09-18 +141047 InChI InChI=1S/C7H7NO5/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,4-3+ C7H5NO5 -2 Marvin 26.1 7 2026-09-18 +141047 InChIKey SGUXCHHLXDUUHD-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 +141048 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1\C(=O)CN=C1[O-])[C@H]1O[C@@]23O[C@@H]([C@@H]1C)C(=O)C[C@]2(C)O[C@H](C)[C@@H]3C([O-])=O C25H29NO9 -2 Marvin 26.1 7 2026-09-18 +141048 InChI InChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/p-2/b7-6+,11-8+,18-15+/t12-,13-,14-,19-,20-,21+,24+,25+/m1/s1 C25H29NO9 -2 Marvin 26.1 7 2026-09-18 +141048 InChIKey YDAVVQGHGNWHJN-QOYUFUAZSA-L Marvin 26.1 7 2026-09-18 +141049 SMILE COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1\C(=O)CN=C1[O-])[C@H]3C C26H32NO9 -1 Marvin 26.1 7 2026-09-18 +141049 InChI InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16+/t13-,14-,15-,20-,21-,22+,25+,26+/m1/s1 C26H32NO9 -1 Marvin 26.1 7 2026-09-18 +141049 InChIKey DTURANKMSHIDDI-GMYASLLUSA-M Marvin 26.1 7 2026-09-18 +141050 SMILE Oc1nc([O-])c2ncnnc2n1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-18 +141050 InChI InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)/p-1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-18 +141050 InChIKey IDJLTUNWTSUIHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +141052 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 +141053 SMILE [O-]P([O-])(=O)OCC(=O)COC(=O)CC([*])=O C6H6O8P -2 Marvin 26.1 7 2026-09-18 +141054 SMILE C\C=C\C=C\C=C\[C@@H](O)C\C=C\C=O C12H16O2 0 Marvin 26.1 7 2026-09-18 +141054 InChI InChI=1S/C12H16O2/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,11-12,14H,10H2,1H3/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1 C12H16O2 0 Marvin 26.1 7 2026-09-18 +141054 InChIKey DGTDQLBODFQKFP-QHHLHPODSA-N Marvin 26.1 7 2026-09-18 +141056 SMILE OC[C@@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 +141056 InChI InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8+,9+,10+,11-,12-,14+,15+/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 +141056 InChIKey DMTGFWVSBPXWQU-WSLUIUCSSA-M Marvin 26.1 7 2026-09-18 +141057 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H25NO9 0 Marvin 26.1 7 2026-09-18 +141057 InChI InChI=1S/C14H25NO9/c16-2-4-1-6(11(21)13(23)8(4)18)15-7-9(19)5(3-17)10(20)14(24)12(7)22/h1,5-24H,2-3H2/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-/m0/s1 C14H25NO9 0 Marvin 26.1 7 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InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13+,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +141069 InChIKey DDWGQQADOIMFOI-TYENRRDNSA-K Marvin 26.1 7 2026-09-18 +141108 SMILE C[C@H]([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-18 +141108 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m0/s1 C8H12N 1 Marvin 26.1 7 2026-09-18 +141108 InChIKey RQEUFEKYXDPUSK-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 +141109 SMILE C[C@H](N=C(C)O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +141109 InChI InChI=1S/C10H13NO/c1-8(11-9(2)12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,11,12)/t8-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +141109 InChIKey PAVMRYVMZLANOQ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +141111 SMILE C[C@@H](N=C(C)O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +141111 InChI 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SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +141179 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-17,21H,4-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +141179 InChIKey SEDRVEWTPRTLOZ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 +141184 SMILE CSCC=O C3H6OS 0 Marvin 26.1 7 2026-09-18 +141184 InChI InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 C3H6OS 0 Marvin 26.1 7 2026-09-18 +141184 InChIKey NCNSBFDGXBKAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +141205 SMILE CCC\C=C\CO C6H12O 0 Marvin 26.1 7 2026-09-18 +141205 InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ C6H12O 0 Marvin 26.1 7 2026-09-18 +141205 InChIKey ZCHHRLHTBGRGOT-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +141211 SMILE C[C@H](CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +141211 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 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7 2026-09-18 +141349 InChIKey IWEDIXLBFLAXBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +141350 SMILE Oc1c(Cl)ccc(Cl)c1C([O-])=O C7H3Cl2O3 -1 Marvin 26.1 7 2026-09-18 +141350 InChI InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)/p-1 C7H3Cl2O3 -1 Marvin 26.1 7 2026-09-18 +141350 InChIKey FKIKPQHMWFZFEB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +141351 SMILE OCC(=O)C(O)(CO)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +141351 InChI InChI=1S/C5H11O8P/c6-1-4(8)5(9,2-7)3-13-14(10,11)12/h6-7,9H,1-3H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +141351 InChIKey ICOBPPWZFJRDGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +141352 SMILE OCC(O)(CO)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +141352 InChI InChI=1S/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +141352 InChIKey WCFGGAKDAXZIAM-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +141353 SMILE OCC(=O)C(O)(CO)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 C16H12O8 -2 Marvin 26.1 7 2026-09-18 +141401 InChIKey QGCWGSXMGCSFDM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +141402 SMILE COc1cc(cc(c1O)-c1cc(cc(O)c1O)C([O-])=O)C([O-])=O C15H10O8 -2 Marvin 26.1 7 2026-09-18 +141402 InChI InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 C15H10O8 -2 Marvin 26.1 7 2026-09-18 +141402 InChIKey IOAGJFSRYOGIAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +141413 SMILE CN(C=O)\C=C1\C[C@H](O)OC1=O C7H9NO4 0 Marvin 26.1 7 2026-09-18 +141413 InChI InChI=1S/C7H9NO4/c1-8(4-9)3-5-2-6(10)12-7(5)11/h3-4,6,10H,2H2,1H3/b5-3-/t6-/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 +141413 InChIKey CKZDQHXHGRMYBG-CWVDAHFDSA-N Marvin 26.1 7 2026-09-18 +141414 SMILE CN(C=O)\C=C(/CC([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +141414 InChI InChI=1S/C7H9NO5/c1-8(4-9)3-5(7(12)13)2-6(10)11/h3-4H,2H2,1H3,(H,10,11)(H,12,13)/p-2/b5-3+ C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +141414 InChIKey KAJVKDPSEUVDTF-HWKANZROSA-L Marvin 26.1 7 2026-09-18 +141434 SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]1O C9H16O8 0 Marvin 26.1 7 2026-09-18 +141453 SMILE NC1=NC(=S)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C9H11N3O6PS -1 Marvin 26.1 7 2026-09-18 +141466 SMILE CSCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +141466 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +141466 InChIKey JQZPXWYLEQDBGH-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +141467 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +141467 InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +141467 InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +141468 SMILE CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-18 +141468 InChI InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-18 +141468 InChIKey JNHSMKPVSPHKIJ-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +141483 SMILE OC1(CCC([O-])=N1)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +141483 InChI InChI=1S/C5H7NO4/c7-3-1-2-5(10,6-3)4(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +141483 InChIKey XWXRVFUXLXYGHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +141486 SMILE [NH3+]C[C@H](O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +141486 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/t8-/m0/s1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +141486 InChIKey QHGUCRYDKWKLMG-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +141490 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 +141490 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 +141490 InChIKey UJUVFUFXJONDDC-SNZQZGEVSA-M Marvin 26.1 7 2026-09-18 +141492 SMILE [NH3+]CCC[C@H](O)[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +141495 SMILE [NH3+]CCC(O)C[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +141499 SMILE C[N+](C)(C)CCC[C@H](O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-18 +141499 InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-18 +141499 InChIKey ZRJHLGYVUCPZNH-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 +141553 SMILE OC(NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)C=O C8H16N4O3 2 Marvin 26.1 7 2026-09-18 +141554 SMILE OC([NH2+]CCCC[C@H]([NH2+][*])C([*])=O)C=O C8H16N2O3 2 Marvin 26.1 7 2026-09-18 +141555 SMILE OC(SC[C@H]([NH2+][*])C([*])=O)C=O C5H8NO3S 1 Marvin 26.1 7 2026-09-18 +141569 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c2n1 C13H16N5O15P3 -4 Marvin 26.1 7 2026-09-18 +141569 InChI InChI=1S/C13H20N5O15P3/c1-5(19)11(21)16-13-15-10-9(12(22)17-13)14-4-18(10)8-2-6(20)7(31-8)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4,6-8,11,20-21H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,16,17,22)/p-4/t6-,7+,8+,11?/m0/s1 C13H16N5O15P3 -4 Marvin 26.1 7 2026-09-18 +141569 InChIKey FKQDKVFTNVVOIH-STAMCERTSA-J Marvin 26.1 7 2026-09-18 +141570 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 +141570 InChI InChI=1S/C13H20N5O16P3/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(32-12)2-31-36(27,28)34-37(29,30)33-35(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H,29,30)(H2,24,25,26)(H2,15,16,17,23)/p-4/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 +141570 InChIKey FWHMENQXRRHGQH-OOPGLKBPSA-J Marvin 26.1 7 2026-09-18 +141571 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H14N5O16P3 -4 Marvin 26.1 7 2026-09-18 +141571 InChI InChI=1S/C12H17N5O16P3/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(31-11)2-30-35(26,27)33-36(28,29)32-34(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H5-,14,15,16,22,23,24,25,26,27,28,29)/q-1/p-3/t4-,5?,7-,8-,11-/m1/s1 C12H14N5O16P3 -4 Marvin 26.1 7 2026-09-18 +141571 InChIKey DKUGCQQLALSZGT-VXSOYKKHSA-K Marvin 26.1 7 2026-09-18 +141572 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)C([O-])=N1 C12H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 +141572 InChI InChI=1S/C12H17N5O15P3/c18-2-7(20)14-12-15-10-9(11(21)16-12)13-4-17(10)8-1-5(19)6(30-8)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-8,19-20H,1,3H2,(H5-,14,15,16,21,22,23,24,25,26,27,28)/q-1/p-3/t5-,6+,7?,8+/m0/s1 C12H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 +141572 InChIKey NWGVZNOHRODXIB-CZLDRYSHSA-K Marvin 26.1 7 2026-09-18 +141573 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-18 +141573 InChI InChI=1S/C13H19N5O13P2/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(30-12)2-29-33(27,28)31-32(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H2,24,25,26)(H2,15,16,17,23)/p-3/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-18 +141573 InChIKey DBIZLPJAHXOSTG-OOPGLKBPSA-K Marvin 26.1 7 2026-09-18 +141574 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 +141574 InChI InChI=1S/C12H16N5O13P2/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(29-11)2-28-32(26,27)30-31(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H4-,14,15,16,22,23,24,25,26,27)/q-1/p-3/t4-,5?,7-,8-,11-/m1/s1 C12H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 +141574 InChIKey SWCGRQUJRVLCRO-VXSOYKKHSA-K Marvin 26.1 7 2026-09-18 +141575 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O10P -2 Marvin 26.1 7 2026-09-18 +141575 InChI InChI=1S/C13H18N5O10P/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(28-12)2-27-29(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H2,24,25,26)(H2,15,16,17,23)/p-2/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O10P -2 Marvin 26.1 7 2026-09-18 +141575 InChIKey RHIXZSUZFPBGGL-OOPGLKBPSA-L Marvin 26.1 7 2026-09-18 +141576 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H13N5O10P -3 Marvin 26.1 7 2026-09-18 +141576 InChI InChI=1S/C12H15N5O10P/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(27-11)2-26-28(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H3-,14,15,16,22,23,24,25)/q-1/p-2/t4-,5?,7-,8-,11-/m1/s1 C12H13N5O10P -3 Marvin 26.1 7 2026-09-18 +141576 InChIKey TXEZMHCSNXLHPX-VXSOYKKHSA-L Marvin 26.1 7 2026-09-18 +141578 SMILE CC(=O)C(O)NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1 C13H15N5O8P -1 Marvin 26.1 7 2026-09-18 +141579 SMILE OC(NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1)C=O C12H13N5O8P -1 Marvin 26.1 7 2026-09-18 +141580 SMILE CC(=O)C(O)NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C13H15N5O9P -1 Marvin 26.1 7 2026-09-18 +141581 SMILE OC(NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1)C=O C12H13N5O9P -1 Marvin 26.1 7 2026-09-18 +141582 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 +141582 InChI InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 +141582 InChIKey BSLSKFONEPFAKO-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +141583 SMILE [NH3+][C@@H](CCC([O-])=NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 +141583 InChI InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-4/t6-,7+,10+,11+,12+/m0/s1 C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 +141583 InChIKey LXCLWZMVNJKMKJ-MXMUJRTHSA-J Marvin 26.1 7 2026-09-18 +141584 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 +141584 InChI InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 +141584 InChIKey IBTJOXBAHPGOJB-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +141602 SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C12H14N3O9 -2 Marvin 26.1 7 2026-09-18 +141603 SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H20N3O9 -2 Marvin 26.1 7 2026-09-18 +141604 SMILE CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C14H15N3O10 -3 Marvin 26.1 7 2026-09-18 +141606 SMILE CC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C17H21N3O10 -3 Marvin 26.1 7 2026-09-18 +141607 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C6H8N3O3 1 Marvin 26.1 7 2026-09-18 +141608 SMILE CC(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C8H9N3O4 0 Marvin 26.1 7 2026-09-18 +141609 SMILE Cc1ccc(C(=O)C[C@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +141609 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +141609 InChIKey BHPWCYYINLFUDE-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +141610 SMILE Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +141610 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +141610 InChIKey VCKPUUFAIGNJHC-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +141611 SMILE Cc1ccc(C(=O)C[C@@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +141611 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +141611 InChIKey BHPWCYYINLFUDE-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +141612 SMILE [NH3+]C[C@H](O)P(O)([O-])=O C2H8NO4P 0 Marvin 26.1 7 2026-09-18 +141612 InChI InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m1/s1 C2H8NO4P 0 Marvin 26.1 7 2026-09-18 +141612 InChIKey RTTXIBKRJFIBBG-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +141613 SMILE C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +141613 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +141613 InChIKey SLUFHMQYBPOTFZ-ZRRCRCOKSA-N Marvin 26.1 7 2026-09-18 +141614 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +141614 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +141614 InChIKey UGBGKUYYYCTXAK-DBKAPMEGSA-N Marvin 26.1 7 2026-09-18 +141633 SMILE COc1ccc2C[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO5 1 Marvin 26.1 7 2026-09-18 +141633 InChI InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 +141633 InChIKey FJOUYKHTSXWRMH-UEDXYCIISA-O Marvin 26.1 7 2026-09-18 +141639 SMILE COc1ccc2[C@H](O)[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO6 1 Marvin 26.1 7 2026-09-18 +141639 InChI InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1 C21H24NO6 1 Marvin 26.1 7 2026-09-18 +141639 InChIKey NEHFHOHLVOGDCL-HVHHGIHYSA-O Marvin 26.1 7 2026-09-18 +141640 SMILE COc1ccc2[C@H](OC(C)=O)[C@H]3c4c(CC[N+]3(C)Cc2c1OC)cc1OCOc1c4O C23H26NO7 1 Marvin 26.1 7 2026-09-18 +141640 InChI InChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24?/m1/s1 C23H26NO7 1 Marvin 26.1 7 2026-09-18 +141640 InChIKey UNFCTLFLKCGAOK-LOMQJKJHSA-O Marvin 26.1 7 2026-09-18 +141642 SMILE COc1ccc2[C@H](OC(C)=O)[C@H]3c4c(CC[N+]3(C)C(O)c2c1OC)cc1OCOc1c4O C23H26NO8 1 Marvin 26.1 7 2026-09-18 +141642 InChI InChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24?/m1/s1 C23H26NO8 1 Marvin 26.1 7 2026-09-18 +141642 InChIKey ZMVJJIWEZXWPAJ-DIOGXUQJSA-O Marvin 26.1 7 2026-09-18 +141643 SMILE COc1ccc([C@H](OC(C)=O)[C@@H]2[NH+](C)CCc3cc4OCOc4c(O)c23)c(C=O)c1OC C23H26NO8 1 Marvin 26.1 7 2026-09-18 +141643 InChI InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/p+1/t19-,22+/m1/s1 C23H26NO8 1 Marvin 26.1 7 2026-09-18 +141643 InChIKey XKBBRFAPWMBHPG-KNQAVFIVSA-O Marvin 26.1 7 2026-09-18 +141645 SMILE COc1ccc([C@H](OC(C)=O)[C@@H]2[NH+](C)CCc3cc4OCOc4c(OC)c23)c(C=O)c1OC C24H28NO8 1 Marvin 26.1 7 2026-09-18 +141645 InChI InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3/p+1/t20-,22+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-18 +141645 InChIKey JUUOWVIBIPDOSQ-IRLDBZIGSA-O Marvin 26.1 7 2026-09-18 +141667 SMILE COc1ccc2[C@H](OC(O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(OC)c12 C22H26NO7 1 Marvin 26.1 7 2026-09-18 +141667 InChI InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/p+1/t17-,18+,22?/m1/s1 C22H26NO7 1 Marvin 26.1 7 2026-09-18 +141667 InChIKey TZNFGVJRQISOHK-HVHHGIHYSA-O Marvin 26.1 7 2026-09-18 +141668 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C=O C9H12NO2 1 Marvin 26.1 7 2026-09-18 +141668 InChI InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1 C9H12NO2 1 Marvin 26.1 7 2026-09-18 +141668 InChIKey DXGAIOIQACHYRK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +141669 SMILE CC([NH2+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +141669 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10+/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +141669 InChIKey WLNNYKMTYVPSDL-VYDKEIKOSA-M Marvin 26.1 7 2026-09-18 +141700 SMILE COc1cccc(O)c1O C7H8O3 0 Marvin 26.1 7 2026-09-18 +141700 InChI InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-18 +141700 InChIKey LPYUENQFPVNPHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +141701 SMILE CCOc1ccccc1O C8H10O2 0 Marvin 26.1 7 2026-09-18 +141701 InChI InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 +141701 InChIKey MOEFFSWKSMRFRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +141702 SMILE COc1ccccc1C C8H10O 0 Marvin 26.1 7 2026-09-18 +141702 InChI InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +141702 InChIKey DTFKRVXLBCAIOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +141763 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-18 +141763 InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-18 +141763 InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-18 +141772 SMILE CCCCCCCCCCC(O)C([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +141772 InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +141772 InChIKey YDZIJQXINJLRLL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +141780 SMILE CCCCCCCCCC(O)C(O)C([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-18 +141780 InChI InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p-1 C12H23O4 -1 Marvin 26.1 7 2026-09-18 +141780 InChIKey JJIJQULYODNGKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +141790 SMILE CC(O)(C(CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +141790 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +141790 InChIKey HHKPKXCSHMJWCF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +141808 SMILE [NH3+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-18 +141808 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-18 +141808 InChIKey PQUPEWJRDBYFHU-JGVFFNPUSA-N Marvin 26.1 7 2026-09-18 +141820 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H](O)C3=C)C1)C1CO1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +141820 InChI InChI=1S/C20H32O2/c1-13-15(21)5-6-16-19(13,3)8-7-14-11-18(2,17-12-22-17)9-10-20(14,16)4/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17?,18+,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +141820 InChIKey JPGKQPWEFBWKDM-XVMBTQODSA-N Marvin 26.1 7 2026-09-18 +141821 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCCC3=C)C1)C1CO1 C20H32O 0 Marvin 26.1 7 2026-09-18 +141821 InChI InChI=1S/C20H32O/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17-13-21-17)10-11-20(15,16)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +141821 InChIKey MDUIQYUVECBDRX-LBNFNQNDSA-N Marvin 26.1 7 2026-09-18 +141822 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCCC3=C)C1)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +141822 InChI InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16-,17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +141822 InChIKey GHYZJFFJSPZRIU-OUUBHVDSSA-N Marvin 26.1 7 2026-09-18 +141842 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +141842 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28?,29+,30+,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +141842 InChIKey UPMYJLDHPCCTMK-RBZMJFMESA-M Marvin 26.1 7 2026-09-18 +141843 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +141847 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@H]2O)C(=O)N1 C15H18N5O14P2 -3 Marvin 26.1 7 2026-09-18 +141850 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(CO)=CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 +141850 InChI InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3/t13-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +141850 InChIKey TWLSWZMXZCBDMX-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +141851 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(C=O)=CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 +141851 InChI InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3/t13-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +141851 InChIKey FITVEUXUZLYLPG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +141852 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(=CC1)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +141852 InChI InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +141852 InChIKey IQKSHFZTCNUYOT-LLVKDONJSA-M Marvin 26.1 7 2026-09-18 +141855 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C10H15O19P4 -4 Marvin 26.1 7 2026-09-18 +141856 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)[C@H]1O[*] C10H14O13P2 -3 Marvin 26.1 7 2026-09-18 +141988 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2CO C10H16O3 0 Marvin 26.1 7 2026-09-18 +141988 InChI InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +141988 InChIKey HNINLNSOSQUTPL-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 +141989 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C=O C10H14O3 0 Marvin 26.1 7 2026-09-18 +141989 InChI InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 +141989 InChIKey VWIYAPDYXJYDDI-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 +141992 SMILE OC1(Oc2c([*])c([*])c([*])c([*])c2C(=O)C1[*])c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 0 Marvin 26.1 7 2026-09-18 +141994 SMILE Oc1ccc(cc1)[C@]1(O)CC(=O)c2c(O)cc(O)cc2O1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +141994 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2/t15-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +141994 InChIKey NFENYLPEYDNIMO-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +141995 SMILE Oc1cc(O)c2C(=O)C[C@](O)(Oc2c1)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +141995 InChI InChI=1S/C15H12O7/c16-8-4-11(19)14-12(20)6-15(21,22-13(14)5-8)7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2/t15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +141995 InChIKey WBHCYFXEVWJBEE-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +141996 SMILE Oc1cc(O)c2C(=O)C[C@](O)(Oc2c1)c1ccccc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +141996 InChI InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2/t15-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +141996 InChIKey KRSTWHCNVMDXQW-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +142019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C30H56O8P -1 Marvin 26.1 7 2026-09-18 +142020 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C30H54O8P -1 Marvin 26.1 7 2026-09-18 +142021 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C28H52O8P -1 Marvin 26.1 7 2026-09-18 +142022 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C28H50O8P -1 Marvin 26.1 7 2026-09-18 +142039 SMILE C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H54N3O11PS 0 Marvin 26.1 7 2026-09-18 +142043 SMILE C[C@@H]1C[C@@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +142043 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +142043 InChIKey GFNWRKNVTHDNPV-GBOPCIDUSA-N Marvin 26.1 7 2026-09-18 +142045 SMILE C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +142045 InChI InChI=1S/C18H30O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h6-7,12-17,19-20H,2-5,8-11H2,1H3,(H,21,22)/p-1/t12-,13+,14+,15+,16-,17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +142045 InChIKey SCRFTRABHSKSMO-MDOLAMBHSA-M Marvin 26.1 7 2026-09-18 +142046 SMILE C[C@H]1[C@H](O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H29O5 -1 Marvin 26.1 7 2026-09-18 +142046 InChI InChI=1S/C18H30O5/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23)/p-1/t11-,13-,14-,15+,16+,17-/m1/s1 C18H29O5 -1 Marvin 26.1 7 2026-09-18 +142046 InChIKey XURYLQWHJLNCFX-RLVGIJBXSA-M Marvin 26.1 7 2026-09-18 +142047 SMILE C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H27O4 -1 Marvin 26.1 7 2026-09-18 +142047 InChI InChI=1S/C18H28O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h4,6-7,12,14-17,19-20H,2-3,5,8-11H2,1H3,(H,21,22)/p-1/t12-,14+,15+,16-,17-/m0/s1 C18H27O4 -1 Marvin 26.1 7 2026-09-18 +142047 InChIKey AZCVVNXOMBSHNP-WFKFIOEPSA-M Marvin 26.1 7 2026-09-18 +142048 SMILE C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H27O5 -1 Marvin 26.1 7 2026-09-18 +142048 InChI InChI=1S/C18H28O5/c1-11-5-6-12-3-2-4-16(21)18(12)15(11)8-7-13(19)9-14(20)10-17(22)23/h3,5-6,11,13-16,18-21H,2,4,7-10H2,1H3,(H,22,23)/p-1/t11-,13+,14+,15-,16-,18-/m0/s1 C18H27O5 -1 Marvin 26.1 7 2026-09-18 +142048 InChIKey CKSMAJWSIYUHLV-DZSDEGEFSA-M Marvin 26.1 7 2026-09-18 +142049 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)O[C@@H]3CO)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C41H66N3O31 -1 Marvin 26.1 7 2026-09-18 +142050 SMILE CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O6 -1 Marvin 26.1 7 2026-09-18 +142050 InChI InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/p-1/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C23H35O6 -1 Marvin 26.1 7 2026-09-18 +142050 InChIKey BOZILQFLQYBIIY-INTXDZFKSA-M Marvin 26.1 7 2026-09-18 +142060 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\[O-])=C1/C(=O)[C@H](CO)N(C)C1=O C22H30NO4 -1 Marvin 26.1 7 2026-09-18 +142060 InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 C22H30NO4 -1 Marvin 26.1 7 2026-09-18 +142060 InChIKey QNQBPPQLRODXET-HMHJLHGTSA-M Marvin 26.1 7 2026-09-18 +142061 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1\C([O-])=N[C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-18 +142061 InChI InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/p-1/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-18 +142061 InChIKey TYCWBBBQIATAJE-GEZPOGBYSA-M Marvin 26.1 7 2026-09-18 +142069 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C63H98N5O47 -3 Marvin 26.1 7 2026-09-18 +142082 SMILE C[C@@H]1C[C@@H](O)CC2=CC[C@H](C[C@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +142082 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +142082 InChIKey XDDXSIZQZMVBQB-QHSBEEBCSA-N Marvin 26.1 7 2026-09-18 +142083 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +142083 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +142083 InChIKey QEBNYNLSCGVZOH-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 +142084 SMILE C[C@@H]1C[C@@H](O)C=C2CC[C@H](C[C@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +142084 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +142084 InChIKey GFNWRKNVTHDNPV-QHSBEEBCSA-N Marvin 26.1 7 2026-09-18 +142092 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[*] C23H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +142093 SMILE C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +142093 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27+/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +142093 InChIKey MEFKEPWMEQBLKI-TYYLHDHTSA-P Marvin 26.1 7 2026-09-18 +142094 SMILE C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +142094 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27-/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +142094 InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-P Marvin 26.1 7 2026-09-18 +142095 SMILE COc1c(O)c(O)c2OC(=O)C=Cc2c1O C10H8O6 0 Marvin 26.1 7 2026-09-18 +142095 InChI InChI=1S/C10H8O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,12-14H,1H3 C10H8O6 0 Marvin 26.1 7 2026-09-18 +142095 InChIKey WMAQKVUYHVUULI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142106 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1CCC(O)=NC1=O C9H13N2O9P -2 Marvin 26.1 7 2026-09-18 +142106 InChI InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C9H13N2O9P -2 Marvin 26.1 7 2026-09-18 +142106 InChIKey NBWDKGJHOHJBRJ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +142126 SMILE COc1cc(\C=C\C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H22O9 0 Marvin 26.1 7 2026-09-18 +142126 InChI InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H22O9 0 Marvin 26.1 7 2026-09-18 +142126 InChIKey OYTCTPHTVUEGCL-GCPOEHJPSA-N Marvin 26.1 7 2026-09-18 +142138 SMILE Oc1cccc2[nH]cc(C(=O)C#N)c12 C10H6N2O2 0 Marvin 26.1 7 2026-09-18 +142138 InChI InChI=1S/C10H6N2O2/c11-4-9(14)6-5-12-7-2-1-3-8(13)10(6)7/h1-3,5,12-13H C10H6N2O2 0 Marvin 26.1 7 2026-09-18 +142138 InChIKey KVUDODPZCDAFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142139 SMILE O=C(C#N)c1c[nH]c2ccccc12 C10H6N2O 0 Marvin 26.1 7 2026-09-18 +142139 InChI InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H C10H6N2O 0 Marvin 26.1 7 2026-09-18 +142139 InChIKey YWKCWNQLRJKTBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142198 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H11N4O6P -1 Marvin 26.1 7 2026-09-18 +142209 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C([*])=C([*])C([*])=[NH+]C1=[*] C9H9N2O6P -1 Marvin 26.1 7 2026-09-18 +142217 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C66H105O10P -2 Marvin 26.1 7 2026-09-18 +142217 InChI InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1 C66H105O10P -2 Marvin 26.1 7 2026-09-18 +142217 InChIKey KNRKMSRCMYRVRK-MXOBNJFFSA-L Marvin 26.1 7 2026-09-18 +142226 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +142226 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H30O 0 Marvin 26.1 7 2026-09-18 +142226 InChIKey HRIZQYUEJYDJLD-HRYGCDPOSA-N Marvin 26.1 7 2026-09-18 +142233 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 +142234 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 +142235 SMILE [*]N[C@@H](CS[Se]C[C@H]([NH2+][*])C([*])=O)C([*])=O C6H9N2O2SSe 1 Marvin 26.1 7 2026-09-18 +142236 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O12PS 0 Marvin 26.1 7 2026-09-18 +142237 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O12PS 0 Marvin 26.1 7 2026-09-18 +142238 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PS 0 Marvin 26.1 7 2026-09-18 +142245 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(O)=N C22H43NO 0 Marvin 26.1 7 2026-09-18 +142245 InChI InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- C22H43NO 0 Marvin 26.1 7 2026-09-18 +142245 InChIKey UAUDZVJPLUQNMU-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +142259 SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C49H82N3O13PS 0 Marvin 26.1 7 2026-09-18 +142260 SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C51H86N3O13PS 0 Marvin 26.1 7 2026-09-18 +142280 SMILE Cc1c(O)c(O)ccc1[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-18 +142280 InChI InChI=1S/C7H7NO4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-18 +142280 InChIKey IDTXJDQVEWSWDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142281 SMILE Cc1c(Cl)cccc1[N+]([O-])=O C7H6ClNO2 0 Marvin 26.1 7 2026-09-18 +142281 InChI InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3 C7H6ClNO2 0 Marvin 26.1 7 2026-09-18 +142281 InChIKey XCSNRORTQRKCHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142282 SMILE Cc1c(Cl)ccc(O)c1O C7H7ClO2 0 Marvin 26.1 7 2026-09-18 +142282 InChI InChI=1S/C7H7ClO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3 C7H7ClO2 0 Marvin 26.1 7 2026-09-18 +142282 InChIKey IRYAHOGVOVVMOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142283 SMILE Cc1ccc(cc1Cl)[N+]([O-])=O C7H6ClNO2 0 Marvin 26.1 7 2026-09-18 +142283 InChI InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 C7H6ClNO2 0 Marvin 26.1 7 2026-09-18 +142283 InChIKey LLYXJBROWQDVMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142284 SMILE Cc1ccc(O)c(O)c1Cl C7H7ClO2 0 Marvin 26.1 7 2026-09-18 +142284 InChI InChI=1S/C7H7ClO2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3 C7H7ClO2 0 Marvin 26.1 7 2026-09-18 +142284 InChIKey KMTSTVDXZGLBBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142285 SMILE Cc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C60H97O4P -2 Marvin 26.1 7 2026-09-18 +142345 InChI InChI=1S/C60H99O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O4P -2 Marvin 26.1 7 2026-09-18 +142345 InChIKey SESCGLQZDCBQBB-VAWIHWGVSA-L Marvin 26.1 7 2026-09-18 +142355 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H12N4O4 1 Marvin 26.1 7 2026-09-18 +142361 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H12N4O3 1 Marvin 26.1 7 2026-09-18 +142389 SMILE COc1cc(\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +142389 InChI InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b6-4+/t22-,26-,27-,28?,32-/m1/s1 C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +142389 InChIKey KBVPPTKWCRMUEW-MKBARTHHSA-I Marvin 26.1 7 2026-09-18 +142390 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c(O)cc1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +142390 InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t20-,24-,25-,26?,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +142390 InChIKey NWKKCROQKYNXQZ-GLMZNTAHSA-I Marvin 26.1 7 2026-09-18 +142398 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +142398 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)11-18(16)39)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +142398 InChIKey PGFXNMKOJHFQIE-ZSELIEHESA-I Marvin 26.1 7 2026-09-18 +142399 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +142399 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +142399 InChIKey YMJBYRVFGYXULK-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 +142401 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C35H61N3O34P3 -3 Marvin 26.1 7 2026-09-18 +142403 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C36H63N3O34P3 -3 Marvin 26.1 7 2026-09-18 +142404 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C40H69N3O38P3 -3 Marvin 26.1 7 2026-09-18 +142405 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C41H71N3O38P3 -3 Marvin 26.1 7 2026-09-18 +142407 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C8H14N3O4 1 Marvin 26.1 7 2026-09-18 +142407 InChI InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1 C8H14N3O4 1 Marvin 26.1 7 2026-09-18 +142407 InChIKey NKYAAYKKNSYIIW-XVFCMESISA-O Marvin 26.1 7 2026-09-18 +142408 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +142409 SMILE [NH3+][C@@H](CS([*])=O)C([O-])=O C3H6NO3S 0 Marvin 26.1 7 2026-09-18 +142410 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 +142410 InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 +142410 InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-18 +142448 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 +142449 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CCC(=O)OP([O-])([O-])=O)[C@H]1O C15H19N6O12P2 -2 Marvin 26.1 7 2026-09-18 +142450 SMILE N[C@@H](CC(=O)OP([O-])([O-])=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H17N6O12P2 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H34O/c1-6-18(4)12-15(3)20-10-7-8-16(20)19(5,17(21)13-18)14(2)9-11-20/h6,14-17,21H,1,7-13H2,2-5H3/t14?,15-,16-,17+,18-,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +142455 InChIKey OPVUAGGKMBXOGV-IQWJVPKTSA-N Marvin 26.1 7 2026-09-18 +142456 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@@H]5[C@@H](COP([O-])(=O)O[C@@H]6[C@@H](COP([O-])(=O)O[C@@H]7[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]7O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]6O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]5O)n1cnc2c(N)ncnc12)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C60H70N30O36P6 -2 Marvin 26.1 7 2026-09-18 +142456 InChI InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-2/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1 C60H70N30O36P6 -2 Marvin 26.1 7 2026-09-18 +142456 InChIKey HGZSDNLBIZFIHC-WPYUWTNHSA-L Marvin 26.1 7 2026-09-18 +142457 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@@H]5[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]5O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12 C40H46N20O24P4 -2 Marvin 26.1 7 2026-09-18 +142457 InChI InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17)37-21(61)25-13(77-37)1-73-85(65,66)82-26-14(78-38(22(26)62)58-10-54-18-30(42)46-6-50-34(18)58)2-75-87(69,70)84-28-16(80-40(24(28)64)60-12-56-20-32(44)48-8-52-36(20)60)4-76-88(71,72)83-27-15(3-74-86(67,68)81-25)79-39(23(27)63)59-11-55-19-31(43)47-7-51-35(19)59/h5-16,21-28,37-40,61-64H,1-4H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/p-2/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1 C40H46N20O24P4 -2 Marvin 26.1 7 2026-09-18 +142457 InChIKey MIALYWQLJTUJBG-HKIDEBSPSA-L Marvin 26.1 7 2026-09-18 +142458 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@@H]3OP([O-])(=O)O[C@H]23)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +142458 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +142458 InChIKey ZKDCIJKZCQKMKS-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 +142460 SMILE OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +142460 InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +142460 InChIKey HIWPGCMGAMJNRG-CQUJWQHSSA-N Marvin 26.1 7 2026-09-18 +142463 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 +142463 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 +142463 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-18 +142464 SMILE C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +142464 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +142464 InChIKey RSVUVHWOGWOXAY-BQULMBIYSA-M Marvin 26.1 7 2026-09-18 +142466 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-18 +142466 InChI InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/p-1/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 +142466 InChIKey QSQCRXKRLUTFEL-OURLZOILSA-M Marvin 26.1 7 2026-09-18 +142470 SMILE C\C1=C/C[C@H]2[C@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-18 +142470 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14+/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +142470 InChIKey BBMLTTOFEBDQIR-IAJVGIPZSA-N Marvin 26.1 7 2026-09-18 +142472 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O9PS 0 Marvin 26.1 7 2026-09-18 +142473 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O9PS 0 Marvin 26.1 7 2026-09-18 +142474 SMILE C[C@@H](C[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H84N7O16P3S -3 Marvin 26.1 7 2026-09-18 +142475 SMILE C[C@@H](C[*])C[C@H](C)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H48N7O17P3S -3 Marvin 26.1 7 2026-09-18 +142476 SMILE C[C@@H](C[*])C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC([*])=O C23H36O13 0 Marvin 26.1 7 2026-09-18 +142477 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H21O12 0 Marvin 26.1 7 2026-09-18 +142478 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O C30H55O15S -1 Marvin 26.1 7 2026-09-18 +142478 InChI InChI=1S/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/p-1/t20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 C30H55O15S -1 Marvin 26.1 7 2026-09-18 +142478 InChIKey FJSYDIDIVMGPGY-VEFFTAHGSA-M Marvin 26.1 7 2026-09-18 +142479 SMILE CC(O)=NCCP(O)([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +142479 InChI InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/p-1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +142479 InChIKey ACVGHZIZZPJLSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142482 SMILE Oc1cc([*])c([*])c([*])c1C(=O)C([*])C(=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 +142483 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c([*])c([*])c1[*] C21H13O8 0 Marvin 26.1 7 2026-09-18 +142484 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O7 0 Marvin 26.1 7 2026-09-18 +142484 InChI InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 C36H62O7 0 Marvin 26.1 7 2026-09-18 +142484 InChIKey JQOUYGJYNQSCQP-UZTNOJNJSA-N Marvin 26.1 7 2026-09-18 +142487 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H62O9 0 Marvin 26.1 7 2026-09-18 +142487 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 +142487 InChIKey RAQNTCRNSXYLAH-RFCGZQMISA-N Marvin 26.1 7 2026-09-18 +142488 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O8 -1 Marvin 26.1 7 2026-09-18 +142488 InChI InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/p-1/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 C36H57O8 -1 Marvin 26.1 7 2026-09-18 +142488 InChIKey ZNFRITHWVZXJRK-YHFBEQRYSA-M Marvin 26.1 7 2026-09-18 +142490 SMILE C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +142490 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +142490 InChIKey RSVUVHWOGWOXAY-IAJVGIPZSA-M Marvin 26.1 7 2026-09-18 +142491 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +142495 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO C23H46O4 0 Marvin 26.1 7 2026-09-18 +142495 InChI InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3 C23H46O4 0 Marvin 26.1 7 2026-09-18 +142495 InChIKey UMEKPPOFCOUEDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142496 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(O)CO C23H44O4 0 Marvin 26.1 7 2026-09-18 +142496 InChI InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9- C23H44O4 0 Marvin 26.1 7 2026-09-18 +142496 InChIKey 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InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +142526 InChIKey GRTOGORTSDXSFK-DLLGKBFGSA-O Marvin 26.1 7 2026-09-18 +142527 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCC4=C(Nc5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +142527 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +142527 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-18 +142530 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12 C21H20N2O3 0 Marvin 26.1 7 2026-09-18 +142530 InChI InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1 C21H20N2O3 0 Marvin 26.1 7 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2026-09-18 +142535 InChI InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16+,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +142535 InChIKey PFIUINHQUIEFCH-XJTZBENFSA-N Marvin 26.1 7 2026-09-18 +142536 SMILE C[C@H]1CCC[C@@]2(C)CC[C@H](C[C@]12O)C(C)(C)O C15H28O2 0 Marvin 26.1 7 2026-09-18 +142536 InChI InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 C15H28O2 0 Marvin 26.1 7 2026-09-18 +142536 InChIKey DUMZYTYPNQNWMU-NEBZKDRISA-N Marvin 26.1 7 2026-09-18 +142537 SMILE C[C@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +142537 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +142537 InChIKey QEBNYNLSCGVZOH-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 +142538 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H66 0 Marvin 26.1 7 2026-09-18 +142538 InChI InChI=1S/C40H66/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19-22,27-30H,11-18,23-26,31-32H2,1-10H3/b35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H66 0 Marvin 26.1 7 2026-09-18 +142538 InChIKey BGVXBZXEFXMRGJ-DPOFWPLISA-N Marvin 26.1 7 2026-09-18 +142539 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C40H78 0 Marvin 26.1 7 2026-09-18 +142539 InChI InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 C40H78 0 Marvin 26.1 7 2026-09-18 +142539 InChIKey JBDZFQFIKGPIRH-PQPPKSKMSA-N Marvin 26.1 7 2026-09-18 +142540 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OC(=O)CC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C20H27N6O16P2 -1 Marvin 26.1 7 2026-09-18 +142541 SMILE C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(CC2=C)[C@@H]31 C20H32 0 Marvin 26.1 7 2026-09-18 +142541 InChI InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15+,16+,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +142541 InChIKey SRSMHCPRTXUJJM-KAHIACEGSA-N Marvin 26.1 7 2026-09-18 +142542 SMILE C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)[C@@H]31 C20H34O 0 Marvin 26.1 7 2026-09-18 +142542 InChI InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +142542 InChIKey QMUQTWJCAUSPCE-LZAHKMPMSA-N Marvin 26.1 7 2026-09-18 +142543 SMILE C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2 C20H32 0 Marvin 26.1 7 2026-09-18 +142543 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-17,19H,6,8-12H2,1-5H3/t16-,17-,19+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +142543 InChIKey UICVRWIQUTTXLD-LMMKCTJWSA-N Marvin 26.1 7 2026-09-18 +142545 SMILE C\C=C\C=C\C=C\[C@@H](O)C\C=C\C[NH3+] C12H20NO 1 Marvin 26.1 7 2026-09-18 +142545 InChI InChI=1S/C12H19NO/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,12,14H,10-11,13H2,1H3/p+1/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1 C12H20NO 1 Marvin 26.1 7 2026-09-18 +142545 InChIKey IWHNBGKZOVCSTH-QHHLHPODSA-O Marvin 26.1 7 2026-09-18 +142554 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H34N9O14P2 1 Marvin 26.1 7 2026-09-18 +142555 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C19H26N7O15P2 -1 Marvin 26.1 7 2026-09-18 +142556 SMILE 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1N)C([O-])=O C37H54NO3 -1 Marvin 26.1 7 2026-09-18 +142619 InChI InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H54NO3 -1 Marvin 26.1 7 2026-09-18 +142619 InChIKey RDJHHAKRFMKPKL-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 +142621 SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +142624 SMILE CCCCCC(=O)\C=C\CO C9H16O2 0 Marvin 26.1 7 2026-09-18 +142624 InChI InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7,10H,2-4,6,8H2,1H3/b7-5+ C9H16O2 0 Marvin 26.1 7 2026-09-18 +142624 InChIKey GLYROUYLKGPVGY-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 +142625 SMILE C\C=C\C=C\CO C6H10O 0 Marvin 26.1 7 2026-09-18 +142625 InChI InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+ C6H10O 0 Marvin 26.1 7 2026-09-18 +142625 InChIKey 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InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1 C23H28N2O4 0 Marvin 26.1 7 2026-09-18 +142673 InChIKey ZNCUMLJVNWXVLT-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 +142674 SMILE COC(=O)[C@@]1(CO)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +142674 InChI InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +142674 InChIKey MBXJCHZRHROMQA-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 +142675 SMILE CCC1=C[C@@H]2CN3CCC4=C(Nc5ccccc45)[C@@](C2)([C@@H]13)C(=O)OC C21H24N2O2 0 Marvin 26.1 7 2026-09-18 +142675 InChI InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1 C21H24N2O2 0 Marvin 26.1 7 2026-09-18 +142675 InChIKey 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InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-2 C12H21NO3 -2 Marvin 26.1 7 2026-09-18 +142680 InChIKey WRRYZYASRAUROW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +142681 SMILE CCCCCCCC(O)=NCC([O-])=O C10H18NO3 -1 Marvin 26.1 7 2026-09-18 +142681 InChI InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)/p-1 C10H18NO3 -1 Marvin 26.1 7 2026-09-18 +142681 InChIKey SAVLIIGUQOSOEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142682 SMILE CCCCCCCC(O)=N C8H17NO 0 Marvin 26.1 7 2026-09-18 +142682 InChI InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10) C8H17NO 0 Marvin 26.1 7 2026-09-18 +142682 InChIKey LTHCSWBWNVGEFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142684 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=N C18H31NO 0 Marvin 26.1 7 2026-09-18 +142684 InChI InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)/b4-3-,7-6-,10-9- C18H31NO 0 Marvin 26.1 7 2026-09-18 +142684 InChIKey NHUOWASJBBPFMB-PDBXOOCHSA-N Marvin 26.1 7 2026-09-18 +142685 SMILE OC[C@@H](O)[C@@H](O)CC(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +142685 InChI InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +142685 InChIKey OXFWZSUJNURRMW-NTSWFWBYSA-N Marvin 26.1 7 2026-09-18 +142686 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +142686 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +142686 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 +142687 SMILE O[C@H](NC([*])=O)C([O-])=O C3H3NO4 -1 Marvin 26.1 7 2026-09-18 +142690 SMILE [O-]C(=O)C\C(=C\C(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +142690 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1- C7H3O7 -3 Marvin 26.1 7 2026-09-18 +142690 InChIKey POTZSFVTPSBXLW-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 +142691 SMILE CCCCCCCC([O-])=N[C@@H](O)C([O-])=O C10H17NO4 -2 Marvin 26.1 7 2026-09-18 +142691 InChI InChI=1S/C10H19NO4/c1-2-3-4-5-6-7-8(12)11-9(13)10(14)15/h9,13H,2-7H2,1H3,(H,11,12)(H,14,15)/p-2/t9-/m0/s1 C10H17NO4 -2 Marvin 26.1 7 2026-09-18 +142691 InChIKey HBGXZSWRZZHJKJ-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +142692 SMILE CCCCCCCCCC([O-])=N[C@@H](O)C([O-])=O C12H21NO4 -2 Marvin 26.1 7 2026-09-18 +142692 InChI InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-9-10(14)13-11(15)12(16)17/h11,15H,2-9H2,1H3,(H,13,14)(H,16,17)/p-2/t11-/m0/s1 C12H21NO4 -2 Marvin 26.1 7 2026-09-18 +142692 InChIKey TXYMGWWVRQYAHW-NSHDSACASA-L Marvin 26.1 7 2026-09-18 +142693 SMILE CCCCCCCCCCCC([O-])=N[C@@H](O)C([O-])=O C14H25NO4 -2 Marvin 26.1 7 2026-09-18 +142693 InChI InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-11-12(16)15-13(17)14(18)19/h13,17H,2-11H2,1H3,(H,15,16)(H,18,19)/p-2/t13-/m0/s1 C14H25NO4 -2 Marvin 26.1 7 2026-09-18 +142693 InChIKey JHNQOAIDMUHKEW-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +142694 SMILE CCCCCCCCCCCCCC([O-])=N[C@@H](O)C([O-])=O C16H29NO4 -2 Marvin 26.1 7 2026-09-18 +142694 InChI InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(18)17-15(19)16(20)21/h15,19H,2-13H2,1H3,(H,17,18)(H,20,21)/p-2/t15-/m0/s1 C16H29NO4 -2 Marvin 26.1 7 2026-09-18 +142694 InChIKey KIPDAEACRNPJOL-HNNXBMFYSA-L Marvin 26.1 7 2026-09-18 +142696 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](O)C([O-])=O C20H35NO4 -2 Marvin 26.1 7 2026-09-18 +142696 InChI InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(23)20(24)25/h9-10,19,23H,2-8,11-17H2,1H3,(H,21,22)(H,24,25)/p-2/b10-9-/t19-/m0/s1 C20H35NO4 -2 Marvin 26.1 7 2026-09-18 +142696 InChIKey QFZBGCAHQGWTGN-VJIACCKLSA-L Marvin 26.1 7 2026-09-18 +142697 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=N[C@@H](O)C([O-])=O C20H31NO4 -2 Marvin 26.1 7 2026-09-18 +142697 InChI InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(23)20(24)25/h3-4,6-7,9-10,19,23H,2,5,8,11-17H2,1H3,(H,21,22)(H,24,25)/p-2/b4-3-,7-6-,10-9-/t19-/m0/s1 C20H31NO4 -2 Marvin 26.1 7 2026-09-18 +142697 InChIKey VULBXMJTZIZSRA-MULKPHPQSA-L Marvin 26.1 7 2026-09-18 +142706 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 +142706 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t7-/m0/s1 C7H5O8 -3 Marvin 26.1 7 2026-09-18 +142706 InChIKey RQMCNDRMPZBEOD-ZETCQYMHSA-K Marvin 26.1 7 2026-09-18 +142708 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-18 +142708 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-18 +142708 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-18 +142709 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)[C@@]3(O)[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 +142709 InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 +142709 InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O Marvin 26.1 7 2026-09-18 +14272 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-18 +14272 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-18 +14272 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +142723 SMILE CC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +142723 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +142723 InChIKey HNHCIVXQBMBKPQ-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +142725 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +142725 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +142725 InChIKey OJZCATPXPWFLHF-AOSDSTFBSA-F Marvin 26.1 7 2026-09-18 +142726 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C([O-])=CC(O)(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C37H45NO13 -2 Marvin 26.1 7 2026-09-18 +142726 InChI InChI=1S/C37H47NO13/c1-16-11-10-12-17(2)35(46)38-37(47)15-23(40)25-26(34(37)45)30(43)21(6)32-27(25)33(44)36(8,51-32)49-14-13-24(48-9)18(3)31(50-22(7)39)20(5)29(42)19(4)28(16)41/h10-16,18-20,24,28-29,31,40-43,47H,1-9H3,(H,38,46)/p-2/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-,37?/m0/s1 C37H45NO13 -2 Marvin 26.1 7 2026-09-18 +142726 InChIKey HUFKGEYPPQXDFN-PYQVGWJQSA-L Marvin 26.1 7 2026-09-18 +142727 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C([O-])=CC(=O)C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(O)=N C37H46NO13 -1 Marvin 26.1 7 2026-09-18 +142727 InChI InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,40,42-44H,1-9H3,(H2,38,47)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-18 +142727 InChIKey ULAMBQNXARXVJX-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 +142728 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C(=O)C=C([O-])C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(O)=N C37H46NO13 -1 Marvin 26.1 7 2026-09-18 +142728 InChI InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,41-44H,1-9H3,(H2,38,47)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-18 +142728 InChIKey IGTXWELEYCMXQP-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 +142729 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C([O-])=C(\C=N\N4CCN(C)CC4)C(O)(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C43H56N4O13 -2 Marvin 26.1 7 2026-09-18 +142729 InChI InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)41(55)45-43(56)28(20-44-47-17-15-46(9)16-18-47)36(52)30-31(40(43)54)35(51)26(6)38-32(30)39(53)42(8,60-38)58-19-14-29(57-10)23(3)37(59-27(7)48)25(5)34(50)24(4)33(21)49/h11-14,19-21,23-25,29,33-34,37,49-52,56H,15-18H2,1-10H3,(H,45,55)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,33-,34+,37+,42-,43?/m0/s1 C43H56N4O13 -2 Marvin 26.1 7 2026-09-18 +142729 InChIKey PHOQLYOMQAOQFO-AFAHLZONSA-L Marvin 26.1 7 2026-09-18 +142730 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C([O-])=C(\C=N\N3CC[NH+](C)CC3)C(=O)C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C([O-])=N C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 +142730 InChI InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-52H,15-18H2,1-10H3,(H2,44,56)/p-1/b12-11+,19-14+,22-13-,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 +142730 InChIKey CNVYFCQADLMUJV-OKVYCZLSSA-M Marvin 26.1 7 2026-09-18 +142731 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C(=O)C(\C=N\N3CC[NH+](C)CC3)=C([O-])C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C([O-])=N C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 +142731 InChI InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/p-1/b12-11+,19-14+,22-13-,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 +142731 InChIKey ABIUUBSHMGGSQA-OKVYCZLSSA-M Marvin 26.1 7 2026-09-18 +142742 SMILE C[S+](C)CC[C@H]([NH2+][*])C([*])=O C6H13NOS 2 Marvin 26.1 7 2026-09-18 +142747 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H58NO9P 0 Marvin 26.1 7 2026-09-18 +142747 InChI InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h27,31H,5-26H2,1-4H3/t27-/m1/s1 C29H58NO9P 0 Marvin 26.1 7 2026-09-18 +142747 InChIKey SDMRQBYTTVCDFR-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 +142748 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCO C31H62NO9P 0 Marvin 26.1 7 2026-09-18 +142748 InChI InChI=1S/C31H62NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h29,33H,5-28H2,1-4H3/t29-/m1/s1 C31H62NO9P 0 Marvin 26.1 7 2026-09-18 +142748 InChIKey GOMSHNWPVLAKPE-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 +142749 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCO C33H66NO9P 0 Marvin 26.1 7 2026-09-18 +142749 InChI InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h31,35H,5-30H2,1-4H3/t31-/m1/s1 C33H66NO9P 0 Marvin 26.1 7 2026-09-18 +142749 InChIKey RELSMTOEBYVLCG-WJOKGBTCSA-N Marvin 26.1 7 2026-09-18 +142750 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCC=O C26H50NO9P 0 Marvin 26.1 7 2026-09-18 +142750 InChI InChI=1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h20,24H,2-19,21-23,27H2,1H3,(H,31,32)/t24-/m1/s1 C26H50NO9P 0 Marvin 26.1 7 2026-09-18 +142750 InChIKey NMWPZVLQFDIILH-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 +142751 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCO C26H52NO9P 0 Marvin 26.1 7 2026-09-18 +142751 InChI InChI=1S/C26H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h24,28H,2-23,27H2,1H3,(H,31,32)/t24-/m1/s1 C26H52NO9P 0 Marvin 26.1 7 2026-09-18 +142751 InChIKey DXBJYKYBXAGDOJ-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 +142752 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 +142752 InChI InChI=1S/C20H25N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H7-,21,22,23,24,27,28,34,35,36,37,38,39)/q-1/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 +142752 InChIKey JTVSODQRXUUPSP-INFSMZHSSA-L Marvin 26.1 7 2026-09-18 +142753 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H24N10O11P -1 Marvin 26.1 7 2026-09-18 +142753 InChI InChI=1S/C20H24N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(34)13(6(1-31)39-19)41-42(36,37)38-2-7-10(32)11(33)18(40-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H5-,21,22,23,24,27,28,35,36,37)/q-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H24N10O11P -1 Marvin 26.1 7 2026-09-18 +142753 InChIKey KALAFMSWBHRZTL-INFSMZHSSA-N Marvin 26.1 7 2026-09-18 +142754 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +142754 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +142754 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-18 +142758 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCC=O C27H50O11P -1 Marvin 26.1 7 2026-09-18 +142758 InChI InChI=1S/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/p-1/t24-,25+/m0/s1 C27H50O11P -1 Marvin 26.1 7 2026-09-18 +142758 InChIKey QLZLSMOBIJWBNU-LOSJGSFVSA-M Marvin 26.1 7 2026-09-18 +142759 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCO C27H52O11P -1 Marvin 26.1 7 2026-09-18 +142759 InChI InChI=1S/C27H53O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h24-25,28-30H,2-23H2,1H3,(H,33,34)/p-1/t24-,25+/m0/s1 C27H52O11P -1 Marvin 26.1 7 2026-09-18 +142759 InChIKey NYOYKYOADIOTAC-LOSJGSFVSA-M Marvin 26.1 7 2026-09-18 +142760 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCC=O C24H43O9P -2 Marvin 26.1 7 2026-09-18 +142760 InChI InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/p-2/t22-/m1/s1 C24H43O9P -2 Marvin 26.1 7 2026-09-18 +142760 InChIKey VBHDGFSMWJQFFD-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 +142761 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCO C24H45O9P -2 Marvin 26.1 7 2026-09-18 +142761 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h22,25H,2-21H2,1H3,(H2,28,29,30)/p-2/t22-/m1/s1 C24H45O9P -2 Marvin 26.1 7 2026-09-18 +142761 InChIKey QZAHTFSGMLGKKU-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 +142762 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H56NO8P 0 Marvin 26.1 7 2026-09-18 +142762 InChI InChI=1S/C29H56NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,23-24,28H,5-19,21-22,25-27H2,1-4H3/b24-20-/t28-/m1/s1 C29H56NO8P 0 Marvin 26.1 7 2026-09-18 +142762 InChIKey VPXCTMNAAMJRNF-HVHHJAFASA-N Marvin 26.1 7 2026-09-18 +142763 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H58NO8P 0 Marvin 26.1 7 2026-09-18 +142763 InChI InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,24,28,31H,5-19,21-23,25-27H2,1-4H3/b24-20-/t28-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-18 +142763 InChIKey PADJCGGHQBZCRM-HVHHJAFASA-N Marvin 26.1 7 2026-09-18 +142764 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H58NO8P 0 Marvin 26.1 7 2026-09-18 +142764 InChI InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h23,28H,5-22,24-27H2,1-4H3/t28-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-18 +142764 InChIKey RRRUICADYFPTGA-MUUNZHRXSA-N Marvin 26.1 7 2026-09-18 +142765 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H60NO8P 0 Marvin 26.1 7 2026-09-18 +142765 InChI InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h28,31H,5-27H2,1-4H3/t28-/m1/s1 C29H60NO8P 0 Marvin 26.1 7 2026-09-18 +142765 InChIKey VHBPWHRLMCOWQC-MUUNZHRXSA-N Marvin 26.1 7 2026-09-18 +142768 SMILE O[C@H](NC(=O)C([*])[NH2+][*])C([O-])=O C4H6N2O4 0 Marvin 26.1 7 2026-09-18 +142769 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N+](CCc3c1[nH]c1ccccc31)=C\C2=C\C C23H27N2O4 1 Marvin 26.1 7 2026-09-18 +142769 InChI InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-18 +142769 InChIKey YCGQEMDBJBQBSW-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 +142770 SMILE CCC1C=[N+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +142770 InChI InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +142770 InChIKey QXQMGTOURBIIKD-RUMUXARQSA-N Marvin 26.1 7 2026-09-18 +142771 SMILE CC[C@@]12CCC[NH+]3CC[C@@]4([C@H]13)C(Nc1ccccc41)=C(C2)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +142771 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +142771 InChIKey GIGFIWJRTMBSRP-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 +142775 SMILE Cc1cc2NC3(OO)C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H33N9O17P2 -2 Marvin 26.1 7 2026-09-18 +142775 InChI InChI=1S/C27H35N9O17P2/c1-10-3-12-13(4-11(10)2)35(24-27(34-12,52-44)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-54(45,46)53-55(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/p-2/t14-,15+,16+,18-,19+,20+,23+,27?/m0/s1 C27H33N9O17P2 -2 Marvin 26.1 7 2026-09-18 +142775 InChIKey GPSQSNUPRVYZDD-XDHWKVHASA-L Marvin 26.1 7 2026-09-18 +142776 SMILE COP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C6H10O7P -1 Marvin 26.1 7 2026-09-18 +142777 SMILE COP(=O)(OC)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C7H13O7P 0 Marvin 26.1 7 2026-09-18 +142778 SMILE OC(=NCCCC[NH2+]CCCN=C([O-])CC(O)(CC([O-])=NCCC[NH2+]CCCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 +142778 InChI InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-15-3-1-11-35-13-5-17-37-29(45)21-34(51,33(49)50)22-30(46)38-18-6-14-36-12-2-4-16-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p-1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 +142778 InChIKey SESZZOOISCLDTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142779 SMILE [Fe+3].OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-18 +142779 InChI InChI=1S/C34H50N6O11.Fe/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24;/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50);/q;+3/p-1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-18 +142779 InChIKey WZIFRTSZUWORLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142788 SMILE Cc1cc(O)c2C([O-])=C(O)C(=O)c3c(O)cc(O)c1c23 C14H9O6 -1 Marvin 26.1 7 2026-09-18 +142788 InChI InChI=1S/C14H10O6/c1-4-2-5(15)9-11-8(4)6(16)3-7(17)10(11)13(19)14(20)12(9)18/h2-3,15-18,20H,1H3/p-1 C14H9O6 -1 Marvin 26.1 7 2026-09-18 +142788 InChIKey WKCIPEFSZITGMF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142789 SMILE COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*])n1cnc2c1N=C(N)NC2=O C16H21N5O20P4 -4 Marvin 26.1 7 2026-09-18 +142795 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 +142795 InChI InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 +142795 InChIKey YIJVOACVHQZMKI-JXOAFFINSA-I Marvin 26.1 7 2026-09-18 +142796 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 +142796 InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 +142796 InChIKey NJQONZSFUKNYOY-JXOAFFINSA-K Marvin 26.1 7 2026-09-18 +142797 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O9P -3 Marvin 26.1 7 2026-09-18 +142797 InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1 C10H12N2O9P -3 Marvin 26.1 7 2026-09-18 +142797 InChIKey IGWHDMPTQKSDTL-JXOAFFINSA-K Marvin 26.1 7 2026-09-18 +142798 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 +142798 InChI InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1 C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 +142798 InChIKey VEWJOCYCKIZKKV-GBNDHIKLSA-J Marvin 26.1 7 2026-09-18 +142800 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N3O15PS 0 Marvin 26.1 7 2026-09-18 +142802 SMILE CC1(O)CC(=O)c2c(O1)cc([O-])c1c(O)cc(O)cc21 C14H11O6 -1 Marvin 26.1 7 2026-09-18 +142802 InChI InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3/p-1 C14H11O6 -1 Marvin 26.1 7 2026-09-18 +142802 InChIKey XHAKGHGCOBKEEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142805 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c([*])c([*])c3C(=O)C([O-])=C(Oc3c2[*])c2cc([*])c([*])c([*])c2[*])[C@@H]1O C24H13O12 -2 Marvin 26.1 7 2026-09-18 +142830 SMILE CC[C@]12CCC[NH+]3CC[C@]4([C@@H]13)C(Nc1ccccc41)=C(C2)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +142830 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m1/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +142830 InChIKey GIGFIWJRTMBSRP-NJDAHSKKSA-O Marvin 26.1 7 2026-09-18 +142837 SMILE CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +142837 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m1/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +142837 InChIKey VACHUYIREGFMSP-IAGOWNOFSA-M Marvin 26.1 7 2026-09-18 +142840 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 +142840 InChI InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+ C22H25NO5 0 Marvin 26.1 7 2026-09-18 +142840 InChIKey QJCZWAGFDPHLHZ-QUMQEAAQSA-N Marvin 26.1 7 2026-09-18 +142843 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C28H33NO5 0 Marvin 26.1 7 2026-09-18 +142843 InChI InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+ C28H33NO5 0 Marvin 26.1 7 2026-09-18 +142843 InChIKey DNKUZPCQKAFHJN-FUPFHJOOSA-N Marvin 26.1 7 2026-09-18 +142848 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 +142848 InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +142848 InChIKey QFGCPIMZVWPNNF-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 +142849 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O2 0 Marvin 26.1 7 2026-09-18 +142849 InChI InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +142849 InChIKey RFKHEEQSEZBUAP-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 +142850 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 +142850 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +142850 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M Marvin 26.1 7 2026-09-18 +142855 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1 C23H37N5O9PS 1 Marvin 26.1 7 2026-09-18 +142857 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(N)cc1 C23H37N5O10PS 1 Marvin 26.1 7 2026-09-18 +142861 SMILE CC(CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COS([O-])(=O)=O C56H81O6S -1 Marvin 26.1 7 2026-09-18 +142861 InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ C56H81O6S -1 Marvin 26.1 7 2026-09-18 +142861 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M Marvin 26.1 7 2026-09-18 +142863 SMILE [O-]C(=O)c1ccc(cc1)[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-18 +142863 InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-18 +142863 InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142864 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=[NH2+] C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 +142864 InChI InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)/p-1 C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 +142864 InChIKey HAKPEUOAOGGSPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142865 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=O C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 +142865 InChI InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2 C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 +142865 InChIKey OBMKNHGTYMWONF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +142866 SMILE COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +142866 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m1/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +142866 InChIKey YZBBUYKPTHDZHF-CJNGLKHVSA-N Marvin 26.1 7 2026-09-18 +142868 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-18 +142868 InChI InChI=1S/C16H14O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,16-19H,6-7H2/t11-,16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +142868 InChIKey VGLBFRZJJZBAST-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-18 +142869 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-18 +142869 InChI InChI=1S/C15H14O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,15-19H,7H2/t12-,15-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +142869 InChIKey GEFJKNBTBQBFOH-WFASDCNBSA-N Marvin 26.1 7 2026-09-18 +142870 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C21H23NO5 0 Marvin 26.1 7 2026-09-18 +142870 InChI InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,24H,5,10H2,1-4H3/b13-11+,14-12+ C21H23NO5 0 Marvin 26.1 7 2026-09-18 +142870 InChIKey TWLUULBJSDGQQK-PHEQNACWSA-N Marvin 26.1 7 2026-09-18 +142871 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 +142871 InChI InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 +142871 InChIKey MQPUEXKBWYQBOT-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +142872 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C27H31NO5 0 Marvin 26.1 7 2026-09-18 +142872 InChI InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+ C27H31NO5 0 Marvin 26.1 7 2026-09-18 +142872 InChIKey CELSPYRBTSNTTI-AQWWNALJSA-N Marvin 26.1 7 2026-09-18 +142876 SMILE OCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 +142876 InChI InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 +142876 InChIKey ODFOOQGQRDVSPW-PEBGCTIMSA-K Marvin 26.1 7 2026-09-18 +142877 SMILE CC(O)CP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 +142877 InChI InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 +142877 InChIKey VQDRQBLAARRQFV-JANFQQFMSA-K Marvin 26.1 7 2026-09-18 +142886 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O14P -1 Marvin 26.1 7 2026-09-18 +142886 InChI InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- C12H22O14P -1 Marvin 26.1 7 2026-09-18 +142886 InChIKey FIIUDBCIQWHEHT-VOEMVRBLSA-M Marvin 26.1 7 2026-09-18 +142887 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-18 +142887 InChI InChI=1S/C24H43O24P/c25-1-3-5(27)7(29)18(40)23(43-3)46-22-13(35)6(28)4(2-26)44-24(22)45-20-16(38)11(33)12(34)17(39)21(20)48-49(41,42)47-19-14(36)9(31)8(30)10(32)15(19)37/h3-40H,1-2H2,(H,41,42)/p-1/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20+,21-,22+,23-,24-/m1/s1 C24H42O24P -1 Marvin 26.1 7 2026-09-18 +142887 InChIKey PMUCECFZOHGHSS-PHIWOPILSA-M Marvin 26.1 7 2026-09-18 +142888 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-18 +142888 InChI InChI=1S/C18H33O19P/c19-1-2-3(20)4(21)14(31)18(34-2)35-16-12(29)8(25)9(26)13(30)17(16)37-38(32,33)36-15-10(27)6(23)5(22)7(24)11(15)28/h2-31H,1H2,(H,32,33)/p-1/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13+,14+,15-,16+,17-,18-/m1/s1 C18H32O19P -1 Marvin 26.1 7 2026-09-18 +142888 InChIKey RQXSBVMUGIVOOA-SROYCTHLSA-M Marvin 26.1 7 2026-09-18 +142915 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C30H48O 0 Marvin 26.1 7 2026-09-18 +142915 InChI InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 C30H48O 0 Marvin 26.1 7 2026-09-18 +142915 InChIKey NFRXSIOHGADFRG-MEMZBLDGSA-N Marvin 26.1 7 2026-09-18 +142916 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-18 +142916 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-18 +142916 InChIKey RLRGKMMFFVWPHT-NUYPAGBLSA-M Marvin 26.1 7 2026-09-18 +142917 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C31H52O2 0 Marvin 26.1 7 2026-09-18 +142917 InChI InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-18 +142917 InChIKey FQXKPPBUTHZNET-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 +142918 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C31H50O2 0 Marvin 26.1 7 2026-09-18 +142918 InChI InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H50O2 0 Marvin 26.1 7 2026-09-18 +142918 InChIKey FAQRUJCAUFLERP-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 +142919 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O)C(C)C C30H47O3 -1 Marvin 26.1 7 2026-09-18 +142919 InChI InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +142919 InChIKey PLFNGFVQAIAQFS-HHZIVNGQSA-M Marvin 26.1 7 2026-09-18 +142920 SMILE CCCCCC(O)\C=C\C([O-])=O C9H15O3 -1 Marvin 26.1 7 2026-09-18 +142920 InChI InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/p-1/b7-6+ C9H15O3 -1 Marvin 26.1 7 2026-09-18 +142920 InChIKey RLNIWODKAMVILO-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 +142928 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 +142928 InChI InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +142928 InChIKey NUAGPLGAOGOSCQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 +142929 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H48O2 0 Marvin 26.1 7 2026-09-18 +142929 InChI InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +142929 InChIKey YTPAERFJSRKUSQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 +142930 SMILE CC(C)=CCCC(C)=CC([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 +142930 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1 C10H15O2 -1 Marvin 26.1 7 2026-09-18 +142930 InChIKey ZHYZQXUYZJNEHD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +142939 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 +142939 InChI InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 +142939 InChIKey FFZGWHDHUIRNPY-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 +142940 SMILE CCCCCCCCCCCCCCCC(=O)OCC(CO[*])O[*] C19H36O4 0 Marvin 26.1 7 2026-09-18 +142956 SMILE O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +142956 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +142956 InChIKey QFBWOLBPVQLZEH-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 +142957 SMILE O[C@@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +142957 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +142957 InChIKey QFBWOLBPVQLZEH-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 +142958 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 +142958 InChI InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/p-2/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 +142958 InChIKey OZCSADRHPOQOPI-AEZKMRPASA-L Marvin 26.1 7 2026-09-18 +142959 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 +142959 InChI InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 +142959 InChIKey NIGHGCIRXQBJIN-VUCKQUTDSA-L Marvin 26.1 7 2026-09-18 +142960 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 +142960 InChI InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 +142960 InChIKey LXGNQOHOKDJICJ-DXZSBXLRSA-L Marvin 26.1 7 2026-09-18 +142967 SMILE [NH3+][C@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +142967 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +142967 InChIKey HNDVDQJCIGZPNO-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +142969 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 +142969 InChI InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t4-,9-/m0/s1 C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 +142969 InChIKey RACKNMPLNJKJHK-IGJIYHIXSA-K Marvin 26.1 7 2026-09-18 +142970 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +142970 InChI InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t8-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +142970 InChIKey KQWWDTIPDRWKGZ-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +142971 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=NC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 +142971 InChI InChI=1S/C11H20N4O7/c12-1-2-14-7(16)3-11(22,10(20)21)4-8(17)15-5-6(13)9(18)19/h6,22H,1-5,12-13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t6-,11-/m0/s1 C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 +142971 InChIKey GKMWYFDLBOVUPV-KGFZYKRKSA-L Marvin 26.1 7 2026-09-18 +142972 SMILE [NH3+][C@H](CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 +142972 InChI InChI=1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,11-/m1/s1 C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 +142972 InChIKey FFFKYGCGRTUBJH-KSBSHMNSSA-K Marvin 26.1 7 2026-09-18 +142973 SMILE OC(CC([O-])=O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 +142973 InChI InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-7/t8-,16-,17-/m1/s1 C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 +142973 InChIKey VJSIXUQLTJCRCS-FQVABMKWSA-G Marvin 26.1 7 2026-09-18 +142974 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O8 -1 Marvin 26.1 7 2026-09-18 +142974 InChI InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1 C26H43O8 -1 Marvin 26.1 7 2026-09-18 +142974 InChIKey KKMHFUKZHJOMJL-WZLBZGCNSA-M Marvin 26.1 7 2026-09-18 +142975 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H41O8 -1 Marvin 26.1 7 2026-09-18 +142975 InChI InChI=1S/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/p-1/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1 C25H41O8 -1 Marvin 26.1 7 2026-09-18 +142975 InChIKey RJHPSMAZNAJFHT-YUDKCSBMSA-M Marvin 26.1 7 2026-09-18 +142976 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H71N7O23P3S -5 Marvin 26.1 7 2026-09-18 +142976 InChI InChI=1S/C46H76N7O23P3S/c1-27(20-31-38(59)37(58)30(22-71-31)13-11-12-28(2)29(3)54)21-34(56)70-18-10-8-6-7-9-14-35(57)80-19-17-48-33(55)15-16-49-44(62)41(61)46(4,5)24-73-79(68,69)76-78(66,67)72-23-32-40(75-77(63,64)65)39(60)45(74-32)53-26-52-36-42(47)50-25-51-43(36)53/h11-12,21,25-26,28-32,37-41,45,54,58-61H,6-10,13-20,22-24H2,1-5H3,(H,48,55)(H,49,62)(H,66,67)(H,68,69)(H2,47,50,51)(H2,63,64,65)/p-5/b12-11+,27-21+/t28-,29+,30+,31+,32-,37-,38+,39-,40-,41+,45-/m1/s1 C46H71N7O23P3S -5 Marvin 26.1 7 2026-09-18 +142976 InChIKey GTZVPCXLFKVDJU-BPAGBPQKSA-I Marvin 26.1 7 2026-09-18 +142977 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C47H73N7O23P3S -5 Marvin 26.1 7 2026-09-18 +142977 InChI InChI=1S/C47H78N7O23P3S/c1-28(21-32-39(60)38(59)31(23-72-32)14-12-13-29(2)30(3)55)22-35(57)71-19-11-9-7-6-8-10-15-36(58)81-20-18-49-34(56)16-17-50-45(63)42(62)47(4,5)25-74-80(69,70)77-79(67,68)73-24-33-41(76-78(64,65)66)40(61)46(75-33)54-27-53-37-43(48)51-26-52-44(37)54/h12-13,22,26-27,29-33,38-42,46,55,59-62H,6-11,14-21,23-25H2,1-5H3,(H,49,56)(H,50,63)(H,67,68)(H,69,70)(H2,48,51,52)(H2,64,65,66)/p-5/b13-12+,28-22+/t29-,30+,31+,32+,33-,38-,39+,40-,41-,42+,46-/m1/s1 C47H73N7O23P3S -5 Marvin 26.1 7 2026-09-18 +142977 InChIKey RTZDOFHFRVAJGR-IYGJNVRZSA-I Marvin 26.1 7 2026-09-18 +142979 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H52N5O8P 0 Marvin 26.1 7 2026-09-18 +142979 InChI InChI=1S/C30H52N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)43-44(39,40)41-20-23-26(37)27(38)30(42-23)35-22-34-25-28(31)32-21-33-29(25)35/h21-23,26-27,30,37-38H,2-20H2,1H3,(H,39,40)(H2,31,32,33)/t23-,26-,27-,30-/m1/s1 C30H52N5O8P 0 Marvin 26.1 7 2026-09-18 +142979 InChIKey IBBLAKBUPKFSJS-WFCSWSGSSA-N Marvin 26.1 7 2026-09-18 +142980 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C32H56N5O8P 0 Marvin 26.1 7 2026-09-18 +142980 InChI InChI=1S/C32H56N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(38)45-46(41,42)43-22-25-28(39)29(40)32(44-25)37-24-36-27-30(33)34-23-35-31(27)37/h23-25,28-29,32,39-40H,2-22H2,1H3,(H,41,42)(H2,33,34,35)/t25-,28-,29-,32-/m1/s1 C32H56N5O8P 0 Marvin 26.1 7 2026-09-18 +142980 InChIKey GSAWLIAMNVVWQN-FANUBLADSA-N Marvin 26.1 7 2026-09-18 +142984 SMILE CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C28H48N5O8P 0 Marvin 26.1 7 2026-09-18 +142984 InChI InChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1 C28H48N5O8P 0 Marvin 26.1 7 2026-09-18 +142984 InChIKey SWOLRYFPKWBFHG-VGSCBBJJSA-N Marvin 26.1 7 2026-09-18 +142990 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 +142990 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +142990 InChIKey IXHACUTUTOCSJE-HWTFXIFRSA-N Marvin 26.1 7 2026-09-18 +143006 SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +143006 InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +143006 InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +143007 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +143007 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +143007 InChIKey GIITZIBVBMYMGJ-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 +143008 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +143008 InChI InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-5/t20-,21-,24-,25-,26+,30-/m1/s1 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +143008 InChIKey MPWARWLZAPSVRG-MCIGHZANSA-I Marvin 26.1 7 2026-09-18 +143009 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1c[nH]c2ccccc12 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +143009 InChI InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-5/b8-7+/t21-,25-,26-,27+,31-/m1/s1 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +143009 InChIKey LQFMEOXXQRDBPP-BTOWARJYSA-I Marvin 26.1 7 2026-09-18 +143010 SMILE [Fe+3].OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10FeNO6 2 Marvin 26.1 7 2026-09-18 +143010 InChI InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-1/t6-;/m0./s1 C10H10FeNO6 2 Marvin 26.1 7 2026-09-18 +143010 InChIKey GRWHJFDPSIMTMT-RGMNGODLSA-M Marvin 26.1 7 2026-09-18 +143011 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 +143011 InChI InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-3/t16-,17-,18-;/m0./s1 C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 +143011 InChIKey QNAUHHROLOGFEY-UVJOBNTFSA-K Marvin 26.1 7 2026-09-18 +143012 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 +143012 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12-;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 +143012 InChIKey BAYYDYBPOKJHII-FXMYHANSSA-L Marvin 26.1 7 2026-09-18 +143013 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 +143013 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InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +143093 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 +143094 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC(O)CCCCCCCC C40H77NO11P -1 Marvin 26.1 7 2026-09-18 +143094 InChI InChI=1S/C40H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-38(43)49-32-36(33-50-53(47,48)51-34-37(41)40(45)46)52-39(44)31-27-23-19-18-21-25-29-35(42)28-24-20-10-8-6-4-2/h35-37,42H,3-34,41H2,1-2H3,(H,45,46)(H,47,48)/p-1/t35?,36-,37+/m1/s1 C40H77NO11P -1 Marvin 26.1 7 2026-09-18 +143094 InChIKey IFRPSJGYJYXETK-FUYIYIERSA-M Marvin 26.1 7 2026-09-18 +143098 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c2NC(=[NH2+])N=C3[O-])[C@@H](OP([O-])([O-])=O)[C@H]1O C20H24N10O14P2 -2 Marvin 26.1 7 2026-09-18 +143098 InChI InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H24N10O14P2 -2 Marvin 26.1 7 2026-09-18 +143098 InChIKey OVXKSNAROFCXFB-INFSMZHSSA-L Marvin 26.1 7 2026-09-18 +143103 SMILE [NH3+][C@@H](CS[*])C(=O)NCC([O-])=O C5H9N2O3S 0 Marvin 26.1 7 2026-09-18 +143129 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +143132 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C(=O)OP([O-])([O-])=O C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 +143132 InChI InChI=1S/C94H157N8O29P3/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-124-133(120,121)131-134(122,123)130-94-82(100-75(18)106)86(85(79(58-104)127-94)128-93-81(99-74(17)105)84(109)83(108)78(57-103)126-93)125-73(16)89(112)96-71(14)88(111)102-77(92(116)129-132(117,118)119)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,120,121)(H,122,123)(H2,117,118,119)/p-11/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 +143132 InChIKey YVDOHCYUJLXIMH-OVTFQNCVSA-C Marvin 26.1 7 2026-09-18 +143133 SMILE [NH3+][C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=O C7H9NO6S -2 Marvin 26.1 7 2026-09-18 +143133 InChI InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t3-,4?/m0/s1 C7H9NO6S -2 Marvin 26.1 7 2026-09-18 +143133 InChIKey XPKKFTKCRVIDAG-WUCPZUCCSA-L Marvin 26.1 7 2026-09-18 +143134 SMILE [O-]C(=O)CC(SC[C@H]([NH2+][*])C([*])=O)C([O-])=O C7H8NO5S -1 Marvin 26.1 7 2026-09-18 +143135 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[NH2+][*] C29H49NO2 1 Marvin 26.1 7 2026-09-18 +143138 SMILE CCCCC\C=C/CC(=O)C(CCCCCCCC([O-])=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C22H35NO6 0 Marvin 26.1 7 2026-09-18 +143139 SMILE CCCCC\C=C/C=C1\O[C@H]1CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +143139 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b10-7-,16-13-/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +143139 InChIKey LVVCDOSOKGYQFY-KKJXIILJSA-M Marvin 26.1 7 2026-09-18 +143140 SMILE SC[C@H](NC(=O)C[NH2+][*])C([*])=O C5H9N2O2S 1 Marvin 26.1 7 2026-09-18 +143141 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C24H38N3O16 -3 Marvin 26.1 7 2026-09-18 +143141 InChI InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/p-3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+,24+/m1/s1 C24H38N3O16 -3 Marvin 26.1 7 2026-09-18 +143141 InChIKey WZZVUHWLNMNWLW-MEWKLCDLSA-K Marvin 26.1 7 2026-09-18 +143142 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 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InChI=1S/C32H52N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-28,30-32,37-40,45-49H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/p-4/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,30+,31+,32+/m1/s1 C32H48N4O21 -4 Marvin 26.1 7 2026-09-18 +143143 InChIKey ZWAGRNFKEYEKAL-GIWPWQNKSA-J Marvin 26.1 7 2026-09-18 +143144 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])C(=O)O[C@@H]2CO)O[C@@H]1CO C24H36N3O16 -3 Marvin 26.1 7 2026-09-18 +143144 InChI InChI=1S/C24H39N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-21,23-24,28-30,34-37H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/p-3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,23+,24+/m1/s1 C24H36N3O16 -3 Marvin 26.1 7 2026-09-18 +143144 InChIKey YCSSMHRQBYJXHJ-XUQOLGQRSA-K Marvin 26.1 7 2026-09-18 +143145 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])C(=O)O[C@@H]1CO C16H24N2O11 -2 Marvin 26.1 7 2026-09-18 +143145 InChI InChI=1S/C16H26N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-14,16,19-20,23-25H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1 C16H24N2O11 -2 Marvin 26.1 7 2026-09-18 +143145 InChIKey QEWMGEYMXSBQHP-XYLIUAONSA-L Marvin 26.1 7 2026-09-18 +143147 SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C([*])=O C19H36NO2S 0 Marvin 26.1 7 2026-09-18 +143148 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 +143148 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +143148 InChIKey OKORHWXYDBSYNO-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +143149 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@H](O)CO)C([O-])=O C16H25N2O12 -3 Marvin 26.1 7 2026-09-18 +143149 InChI InChI=1S/C16H28N2O12/c1-5(21)17-9(15(27)28)13(26)14(7(23)3-19)30-16-10(18-6(2)22)12(25)11(24)8(4-20)29-16/h7-14,16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,27,28)/p-3/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1 C16H25N2O12 -3 Marvin 26.1 7 2026-09-18 +143149 InChIKey NKGJBHYZBYNMFS-XYLIUAONSA-K Marvin 26.1 7 2026-09-18 +143150 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])[C@H](O)CO)C([O-])=O C24H37N3O17 -4 Marvin 26.1 7 2026-09-18 +143150 InChI 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SC[C@H]([NH2+][*])C([*])=O C23H36NO2S 1 Marvin 26.1 7 2026-09-18 +143206 SMILE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C24H47N2O2 1 Marvin 26.1 7 2026-09-18 +143207 SMILE CNC(=[NH2+])N(O)CCC[C@H]([NH3+])C([O-])=O C7H17N4O3 1 Marvin 26.1 7 2026-09-18 +143207 InChI InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O3 1 Marvin 26.1 7 2026-09-18 +143207 InChIKey DFZYNUZCICQYAK-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +143208 SMILE C[NH+]=C(NO)N(O)CCC[C@H]([NH3+])C([O-])=O C7H17N4O4 1 Marvin 26.1 7 2026-09-18 +143208 InChI InChI=1S/C7H16N4O4/c1-9-7(10-14)11(15)4-2-3-5(8)6(12)13/h5,14-15H,2-4,8H2,1H3,(H,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O4 1 Marvin 26.1 7 2026-09-18 +143208 InChIKey IJGHVDBSMAKBBH-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +143209 SMILE CN(N=O)C(=O)N(O)CCC[C@H]([NH3+])C([O-])=O C7H14N4O5 0 Marvin 26.1 7 2026-09-18 +143209 InChI InChI=1S/C7H14N4O5/c1-10(9-15)7(14)11(16)4-2-3-5(8)6(12)13/h5,16H,2-4,8H2,1H3,(H,12,13)/t5-/m0/s1 C7H14N4O5 0 Marvin 26.1 7 2026-09-18 +143209 InChIKey MWLMDLOPROTZCL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +143210 SMILE C[NH+]=C([O-])N(O)CCC[C@H]([NH3+])C([O-])=O C7H15N3O4 0 Marvin 26.1 7 2026-09-18 +143210 InChI InChI=1S/C7H15N3O4/c1-9-7(13)10(14)4-2-3-5(8)6(11)12/h5,14H,2-4,8H2,1H3,(H,9,13)(H,11,12)/t5-/m0/s1 C7H15N3O4 0 Marvin 26.1 7 2026-09-18 +143210 InChIKey BFAJHARTSOPNFL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +143221 SMILE CCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C18H35N2O2 1 Marvin 26.1 7 2026-09-18 +143222 SMILE CCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C16H31N2O2 1 Marvin 26.1 7 2026-09-18 +143223 SMILE CCCCCCCCCCCCCCCC(=O)NCC([*])=O C18H34NO2 0 Marvin 26.1 7 2026-09-18 +143224 SMILE CC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +143224 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +143224 InChIKey WLNNYKMTYVPSDL-IVNRZZHDSA-M Marvin 26.1 7 2026-09-18 +143253 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 +143254 SMILE OC[C@@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 +143256 SMILE COc1cc(\C=C\CO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +143256 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +143256 InChIKey KUSXBOZNRPQEON-LNFBDUAVSA-N Marvin 26.1 7 2026-09-18 +143257 SMILE COc1cc(CCCO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +143257 InChI InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +143257 InChIKey SBLZVJIHPWRSQQ-HNAYVOBHSA-N Marvin 26.1 7 2026-09-18 +143258 SMILE COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +143258 InChI InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +143258 InChIKey SBLZVJIHPWRSQQ-BEFAXECRSA-N Marvin 26.1 7 2026-09-18 +143259 SMILE COc1cc(C[C@H](CO)c2cc(\C=C\CO)cc(OC)c2O)ccc1O C20H24O6 0 Marvin 26.1 7 2026-09-18 +143259 InChI InChI=1S/C20H24O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-6,9-11,15,21-24H,7-8,12H2,1-2H3/b4-3+/t15-/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +143259 InChIKey NKGIDUKYPKQLIB-NHZBNJEXSA-N Marvin 26.1 7 2026-09-18 +143260 SMILE COc1cc(C[C@@H](CO)c2cc(\C=C\CO)cc(OC)c2O)ccc1O C20H24O6 0 Marvin 26.1 7 2026-09-18 +143260 InChI InChI=1S/C20H24O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-6,9-11,15,21-24H,7-8,12H2,1-2H3/b4-3+/t15-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +143260 InChIKey NKGIDUKYPKQLIB-BWPKMQGJSA-N Marvin 26.1 7 2026-09-18 +143262 SMILE COc1cc(C[C@H](CO)c2cc(CCCO)cc(OC)c2O)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 +143262 InChI InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m1/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 +143262 InChIKey QTGXBVBJDIWUBL-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +143263 SMILE COc1cc(C[C@@H](CO)c2cc(CCCO)cc(OC)c2O)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 +143263 InChI InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 +143263 InChIKey QTGXBVBJDIWUBL-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +143271 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1OC C19H24NO4 1 Marvin 26.1 7 2026-09-18 +143271 InChI InChI=1S/C19H23NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-16(21)18(23-2)10-13(14)6-7-20-15/h4-5,9-11,15,20-21H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +143271 InChIKey YUUVQMNYXHZRSK-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +143272 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1OC[C@H]([NH2+][*])C([*])=O C19H32N3O12 1 Marvin 26.1 7 2026-09-18 +143273 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +143273 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +143273 InChIKey FVEMXQCEJGGXJB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +143274 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 +143274 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 +143274 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +143275 SMILE [O-]C(=N)CC[C@H](N=C([O-])CCCc1c[nH]c2ccccc12)C([O-])=O C17H18N3O4 -3 Marvin 26.1 7 2026-09-18 +143275 InChI InChI=1S/C17H21N3O4/c18-15(21)9-8-14(17(23)24)20-16(22)7-3-4-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19H,3-4,7-9H2,(H2,18,21)(H,20,22)(H,23,24)/p-3/t14-/m0/s1 C17H18N3O4 -3 Marvin 26.1 7 2026-09-18 +143275 InChIKey DGZSVIAYDFRXQW-AWEZNQCLSA-K Marvin 26.1 7 2026-09-18 +143276 SMILE [NH3+]CCC(Cl)C[C@H]([NH3+])C([O-])=O C6H14ClN2O2 1 Marvin 26.1 7 2026-09-18 +143276 InChI InChI=1S/C6H13ClN2O2/c7-4(1-2-8)3-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H14ClN2O2 1 Marvin 26.1 7 2026-09-18 +143276 InChIKey RARMVOFXKPZWMG-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 +143277 SMILE [O-]C(=O)CCCOc1ccc(Cl)cc1Cl C10H9Cl2O3 -1 Marvin 26.1 7 2026-09-18 +143277 InChI InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1 C10H9Cl2O3 -1 Marvin 26.1 7 2026-09-18 +143277 InChIKey YIVXMZJTEQBPQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +143278 SMILE [O-]C(=N)CC[C@H](N=C([O-])CCCOc1ccc(Cl)cc1Cl)C([O-])=O C15H15Cl2N2O5 -3 Marvin 26.1 7 2026-09-18 +143278 InChI InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/p-3/t11-/m0/s1 C15H15Cl2N2O5 -3 Marvin 26.1 7 2026-09-18 +143278 InChIKey KDJOGNVMKQDCJK-NSHDSACASA-K Marvin 26.1 7 2026-09-18 +143279 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]([NH2+][*])C([*])=O C11H19N2O7 1 Marvin 26.1 7 2026-09-18 +143280 SMILE [O-]C(CCCc1c[nH]c2ccccc12)=N[C@@H](CS)C([O-])=O C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 +143280 InChI InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/p-2/t13-/m0/s1 C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 +143280 InChIKey LXMVSQPUILWDOQ-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +143285 SMILE [NH3+][C@@H](CC#C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +143285 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1 C5H7NO2 0 Marvin 26.1 7 2026-09-18 +143285 InChIKey DGYHPLMPMRKMPD-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +143286 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC#C)C([O-])=O)C([O-])=O C10H12N2O5 -2 Marvin 26.1 7 2026-09-18 +143286 InChI InChI=1S/C10H14N2O5/c1-2-3-7(10(16)17)12-8(13)5-4-6(11)9(14)15/h1,6-7H,3-5,11H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H12N2O5 -2 Marvin 26.1 7 2026-09-18 +143286 InChIKey ZQMGEQGKFKWRLU-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +143287 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H]([C@H](O)C#C)C([O-])=O)C([O-])=O C10H12N2O6 -2 Marvin 26.1 7 2026-09-18 +143287 InChI InChI=1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/p-2/t5-,6+,8-/m0/s1 C10H12N2O6 -2 Marvin 26.1 7 2026-09-18 +143287 InChIKey KTLVUFLBLWWBNE-BBVRLYRLSA-L Marvin 26.1 7 2026-09-18 +143526 SMILE CCCCC\C=C\C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 +143526 InChI InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1/b7-6+ C8H13O2 -1 Marvin 26.1 7 2026-09-18 +143526 InChIKey CWMPPVPFLSZGCY-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 +143530 SMILE CCCCCCCCCCCCCCCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +143530 InChI InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +143530 InChIKey GBZDALHFANHWOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +143531 SMILE CCCCCCCCCCCCCCCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +143531 InChI InChI=1S/C40H72N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(2)39(52)68-23-22-42-30(48)20-21-43-37(51)34(50)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-33(63-65(53,54)55)32(49)38(62-29)47-27-46-31-35(41)44-26-45-36(31)47/h26-29,32-34,38,49-50H,5-25H2,1-4H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +143531 InChIKey BKWDZUVHXBVCDT-WFSMWQGZSA-I Marvin 26.1 7 2026-09-18 +143532 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O20P3S -5 Marvin 26.1 7 2026-09-18 +143532 InChI InChI=1S/C41H68N7O20P3S/c1-4-5-8-11-25(49)14-15-27-26(28(50)20-29(27)51)12-9-6-7-10-13-32(53)72-19-18-43-31(52)16-17-44-39(56)36(55)41(2,3)22-65-71(62,63)68-70(60,61)64-21-30-35(67-69(57,58)59)34(54)40(66-30)48-24-47-33-37(42)45-23-46-38(33)48/h6,9,14-15,23-30,34-36,40,49-51,54-55H,4-5,7-8,10-13,16-22H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-5/b9-6-,15-14+/t25-,26+,27+,28-,29+,30+,34+,35+,36-,40+/m0/s1 C41H63N7O20P3S -5 Marvin 26.1 7 2026-09-18 +143532 InChIKey SQSDFKGORGQPEL-XIAPILJESA-I Marvin 26.1 7 2026-09-18 +143533 SMILE CC(C)CCCC(C)C([O-])=O C9H17O2 -1 Marvin 26.1 7 2026-09-18 +143533 InChI InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1 C9H17O2 -1 Marvin 26.1 7 2026-09-18 +143533 InChIKey MDAPKSVKYITQHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +143535 SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2S 1 Marvin 26.1 7 2026-09-18 +143547 SMILE CCCCCCCC(=O)O[C@H](C)[C@H]([NH2+][*])C([*])=O C12H22NO3 1 Marvin 26.1 7 2026-09-18 +143548 SMILE CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C11H20NO3 1 Marvin 26.1 7 2026-09-18 +143549 SMILE CCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C13H24NO3 1 Marvin 26.1 7 2026-09-18 +143550 SMILE C[C@@H](CCC=C(C)C)[C@@]12C[C@@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +143550 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +143550 InChIKey DYUSFBWNOCHOFP-RRFJBIMHSA-N Marvin 26.1 7 2026-09-18 +143551 SMILE C[C@H](CCC=C(C)C)[C@@]12C[C@@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +143551 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +143551 InChIKey DYUSFBWNOCHOFP-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 +143553 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 +143553 InChI InChI=1S/C10H15N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H7-,11,12,13,14,18,19,20,21,22,23,24,25,26)/q-1/p-3/t2-,4-,5-,8-/m1/s1 C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 +143553 InChIKey ZTWXHEFTXGJVIO-UMMCILCDSA-K Marvin 26.1 7 2026-09-18 +143554 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 +143554 InChI InChI=1S/C10H14N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 +143554 InChIKey IZVCFYFIGFBPBL-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +143555 SMILE CCCC(C)(O)CC([O-])=O C7H13O3 -1 Marvin 26.1 7 2026-09-18 +143555 InChI InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1 C7H13O3 -1 Marvin 26.1 7 2026-09-18 +143555 InChIKey RGRNSTGIHROKJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +143556 SMILE CCCC(C)(O)CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C12H19N2O5 -3 Marvin 26.1 7 2026-09-18 +143556 InChI InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-3/t8-,12?/m0/s1 C12H19N2O5 -3 Marvin 26.1 7 2026-09-18 +143556 InChIKey VICYTSBIRVLSRJ-KBPLZSHQSA-K Marvin 26.1 7 2026-09-18 +143557 SMILE CCC\C(C)=C\C(\O)=N\[C@@H](CCC([O-])=N)C([O-])=O C12H18N2O4 -2 Marvin 26.1 7 2026-09-18 +143557 InChI InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-2/b8-7+/t9-/m0/s1 C12H18N2O4 -2 Marvin 26.1 7 2026-09-18 +143557 InChIKey AUBGCRXOZPJJJG-FLOXNTQESA-L Marvin 26.1 7 2026-09-18 +143558 SMILE CCC\C(C)=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-18 +143558 InChI InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-18 +143558 InChIKey NTWSIWWJPQHFTO-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 +143563 SMILE CC12CCC3C(CCC4C(C)(C)[C@@H](O)CCC34C)C1CCC2[*] C21H35O 0 Marvin 26.1 7 2026-09-18 +143566 SMILE CC12CCC3C(CCC4[C@@](C)(CO)[C@@H](O)CCC34C)C1CCC2[*] C21H35O2 0 Marvin 26.1 7 2026-09-18 +143568 SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C=O)C1CCC2[*] C21H33O2 0 Marvin 26.1 7 2026-09-18 +143569 SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C([O-])=O)C1CCC2[*] C21H32O3 -1 Marvin 26.1 7 2026-09-18 +143570 SMILE C[C@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31O 0 Marvin 26.1 7 2026-09-18 +143572 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +143572 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +143572 InChIKey LEUVIESGHNFBEK-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 +143573 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 +143573 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +143573 InChIKey GFGANDKVOKQAGH-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 +143574 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 +143574 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +143574 InChIKey MYWAIWDQTCHPTH-USCJBPCASA-M Marvin 26.1 7 2026-09-18 +143575 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-18 +143575 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-18 +143575 InChIKey JHIWIFRQJXLNEU-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 +143576 SMILE Oc1cc([O-])c2cc(O)c([o+]c2c1)-c1cc([*])c(O)c([*])c1 C15H8O5 0 Marvin 26.1 7 2026-09-18 +143593 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@H]1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 +143594 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C16H27NO13 0 Marvin 26.1 7 2026-09-18 +143595 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13 0 Marvin 26.1 7 2026-09-18 +143611 SMILE C[C@H]1[C@]2(C)[C@H](C)C(=C)[C@H](C)[C@@]1(C)C(C)=C2C C16H26 0 Marvin 26.1 7 2026-09-18 +143611 InChI InChI=1S/C16H26/c1-9-10(2)15(7)12(4)13(5)16(8,11(9)3)14(15)6/h10-11,14H,1H2,2-8H3/t10-,11+,14+,15-,16+ C16H26 0 Marvin 26.1 7 2026-09-18 +143611 InChIKey GXPHTJFKVOCWKQ-SJDUDGTJSA-N Marvin 26.1 7 2026-09-18 +143612 SMILE C[C@@H]1[C@@H](C)[C@](C)(CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)C(C)=C1C C16H27O7P2 -3 Marvin 26.1 7 2026-09-18 +143612 InChI InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/p-3/b11-8+/t12-,14+,16-/m0/s1 C16H27O7P2 -3 Marvin 26.1 7 2026-09-18 +143612 InChIKey ZODJECNQEXUGEC-WBUYXRLSSA-K Marvin 26.1 7 2026-09-18 +143613 SMILE NC1=NC(=O)N(C=C1C[C@H](O)[C@@H](O)CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C13H19N3O9P -1 Marvin 26.1 7 2026-09-18 +143614 SMILE NC1=NC(=O)N(C=C1C[C@@H](O)[C@@H](O)CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C13H19N3O9P -1 Marvin 26.1 7 2026-09-18 +143622 SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +143624 SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +143624 InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +143624 InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 +143658 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCC1=C(Nc3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-18 +143658 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-18 +143658 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 +143701 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC(=C)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 +143701 InChI InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t5-,7-,8-,11-/m1/s1 C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 +143701 InChIKey UDKOVCTYZZOZNL-IOSLPCCCSA-J Marvin 26.1 7 2026-09-18 +143702 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C([Se]P([O-])([O-])=O)=NC1=O C11H15N3O10P2Se -2 Marvin 26.1 7 2026-09-18 +143703 SMILE CC(C)=CCC\C(C)=C\CS C10H18S 0 Marvin 26.1 7 2026-09-18 +143703 InChI InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C10H18S 0 Marvin 26.1 7 2026-09-18 +143703 InChIKey FACAUSJJVBMWLV-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 +143705 SMILE O[C@H](COP([O-])(=O)OC(=C)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 +143705 InChI InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t13-,14+,15-/m0/s1 C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 +143705 InChIKey VXQYYXJOSRZXMW-ZNMIVQPWSA-L Marvin 26.1 7 2026-09-18 +143706 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 +143706 InChI InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 +143706 InChIKey UQRKOHUZCZBNCN-GATYQTQLSA-N Marvin 26.1 7 2026-09-18 +143707 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +143707 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +143707 InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N Marvin 26.1 7 2026-09-18 +143722 SMILE CCCCCCCC([O-])=[NH+]c1ccccc1C([O-])=O C15H20NO3 -1 Marvin 26.1 7 2026-09-18 +143722 InChI InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1 C15H20NO3 -1 Marvin 26.1 7 2026-09-18 +143722 InChIKey DIBJPKPIMHBNDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +143771 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45FeN3O25 1 Marvin 26.1 7 2026-09-18 +143771 InChI InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H45FeN3O25 1 Marvin 26.1 7 2026-09-18 +143771 InChIKey GDDKOOSAVSOPQR-GYQOYKAHSA-L Marvin 26.1 7 2026-09-18 +143772 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 +143772 InChI InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 +143772 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-18 +143773 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46FeN3O26 0 Marvin 26.1 7 2026-09-18 +143773 InChI InChI=1S/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H46FeN3O26 0 Marvin 26.1 7 2026-09-18 +143773 InChIKey TVPDLHGLFXAKQV-GYQOYKAHSA-K Marvin 26.1 7 2026-09-18 +143774 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 +143774 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 +143774 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-18 +143775 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28FeN2O16 1 Marvin 26.1 7 2026-09-18 +143775 InChI InChI=1S/C26H30N2O16.Fe/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22;/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41);/q;+3/p-2/t12-,13-,16+,19+,20-,21+,22-;/m0./s1 C26H28FeN2O16 1 Marvin 26.1 7 2026-09-18 +143775 InChIKey TZDNYZWVPMIXNW-GKECYKDFSA-L Marvin 26.1 7 2026-09-18 +143776 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H38FeN2O21 1 Marvin 26.1 7 2026-09-18 +143776 InChI InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-2/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1 C32H38FeN2O21 1 Marvin 26.1 7 2026-09-18 +143776 InChIKey GCFJENJKAKJHRU-YOSWHHHASA-L Marvin 26.1 7 2026-09-18 +143777 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20FeNO11 2 Marvin 26.1 7 2026-09-18 +143777 InChI InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-1/t7-,9+,11+,12-,13+,14-;/m0./s1 C16H20FeNO11 2 Marvin 26.1 7 2026-09-18 +143777 InChIKey XQDCQPPMOATTGF-CSCLAODDSA-M Marvin 26.1 7 2026-09-18 +143778 SMILE OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20NO11 -1 Marvin 26.1 7 2026-09-18 +143778 InChI InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/p-1/t7-,9+,11+,12-,13+,14-/m0/s1 C16H20NO11 -1 Marvin 26.1 7 2026-09-18 +143778 InChIKey DZGUVNHTZMXFAA-SKLLSKDGSA-M Marvin 26.1 7 2026-09-18 +143779 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +143779 InChI InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +143779 InChIKey MQWIFDHBNGIVPO-KYOSRNDESA-N Marvin 26.1 7 2026-09-18 +143783 SMILE C\C(=C\NC([O-])=[NH2+])C([O-])=O C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 +143783 InChI InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2- C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 +143783 InChIKey XHTOIFCGKIBYRK-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +143788 SMILE [NH3+]CC([O-])=N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 +143788 InChI InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1 C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 +143788 InChIKey OBQMLSFOUZUIOB-SHUUEZRQSA-L Marvin 26.1 7 2026-09-18 +143789 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C([O-])=O)C([O-])=O C8H12N2O5S -1 Marvin 26.1 7 2026-09-18 +143791 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(c1)C([O-])=O C29H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +143791 InChI InChI=1S/C29H40N7O19P3S/c1-29(2,22(39)25(40)32-7-6-18(37)31-8-9-59-28(43)16-5-3-4-15(10-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t17-,20-,21-,22+,26-/m1/s1 C29H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +143791 InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 +143794 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 +143794 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 +143794 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +143807 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1N1C=CC([O-])=NC1=O)N1C=CC([O-])=NC1=O C18H18N4O16P2 -4 Marvin 26.1 7 2026-09-18 +143807 InChI InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H18N4O16P2 -4 Marvin 26.1 7 2026-09-18 +143807 InChIKey ADHSUZMEJHOWOL-NCOIDOBVSA-J Marvin 26.1 7 2026-09-18 +143809 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)N1C=CC([O-])=NC1=O C19H21N7O14P2 -2 Marvin 26.1 7 2026-09-18 +143809 InChI InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-12(29)14-8(38-18)4-36-41(31,32)39-13-7(3-35-42(33,34)40-14)37-17(11(13)28)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/p-2/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 C19H21N7O14P2 -2 Marvin 26.1 7 2026-09-18 +143809 InChIKey CYVLWDUVMGUTIY-KPKSGTNCSA-L Marvin 26.1 7 2026-09-18 +143810 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C30H33N15O19P3 -3 Marvin 26.1 7 2026-09-18 +143810 InChI InChI=1S/C30H35N15O19P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-15(46)18-10(60-27)2-57-67(54,55)64-20-11(61-29(17(20)48)45-8-40-14-25(45)41-30(33)42-26(14)49)3-58-66(52,53)63-19-9(1-56-65(50,51)62-18)59-28(16(19)47)44-7-39-13-22(32)35-5-37-24(13)44/h4-11,15-20,27-29,46-48H,1-3H2,(H9-,31,32,33,34,35,36,37,41,42,49,50,51,52,53,54,55)/q-1/p-2/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1 C30H33N15O19P3 -3 Marvin 26.1 7 2026-09-18 +143810 InChIKey ARXWQBCYQATMJO-ZQWUJQRXSA-L Marvin 26.1 7 2026-09-18 +143811 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[C@@H]12)N1C=CC([O-])=NC1=O)N1C=CC(=N)N=C1[O-] C18H19N5O15P2 -4 Marvin 26.1 7 2026-09-18 +143811 InChI InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H19N5O15P2 -4 Marvin 26.1 7 2026-09-18 +143811 InChIKey ZYYFMINQGWQYTI-NCOIDOBVSA-J Marvin 26.1 7 2026-09-18 +143812 SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O C10H16N4O6S2 -2 Marvin 26.1 7 2026-09-18 +143812 InChI InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/p-2/t5-,6-/m0/s1 C10H16N4O6S2 -2 Marvin 26.1 7 2026-09-18 +143812 InChIKey KDJVKDYFFTWHBO-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 +143860 SMILE COC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O9P -1 Marvin 26.1 7 2026-09-18 +143864 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])N=C([O-])CCCCCCCCCCC C31H62N2O6P -1 Marvin 26.1 7 2026-09-18 +143864 InChI InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/p-1/b24-22+/t29-,30+/m0/s1 C31H62N2O6P -1 Marvin 26.1 7 2026-09-18 +143864 InChIKey ZIEWVPJUBVRCAL-DQBIDPIGSA-M Marvin 26.1 7 2026-09-18 +143865 SMILE CCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCCCCCCCC C29H54NO5P -2 Marvin 26.1 7 2026-09-18 +143865 InChI InChI=1S/C29H56NO5P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28-27(26-34-36(32,33)35-28)30-29(31)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28H,3-21,23,25-26H2,1-2H3,(H,30,31)(H,32,33)/p-2/b24-22+/t27-,28+/m0/s1 C29H54NO5P -2 Marvin 26.1 7 2026-09-18 +143865 InChIKey WCWADZSYRHRKHD-LVDQGNEYSA-L Marvin 26.1 7 2026-09-18 +143866 SMILE CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C16H34NO7P 0 Marvin 26.1 7 2026-09-18 +143866 InChI InChI=1S/C16H34NO7P/c1-5-6-7-8-9-10-16(19)22-13-15(18)14-24-25(20,21)23-12-11-17(2,3)4/h15,18H,5-14H2,1-4H3/t15-/m1/s1 C16H34NO7P 0 Marvin 26.1 7 2026-09-18 +143866 InChIKey ZVPMBHRQDPDKEF-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +143876 SMILE CCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C11H20O6P -1 Marvin 26.1 7 2026-09-18 +143876 InChI InChI=1S/C11H21O6P/c1-2-3-4-5-6-7-11(12)15-8-10-9-16-18(13,14)17-10/h10H,2-9H2,1H3,(H,13,14)/p-1/t10-/m1/s1 C11H20O6P -1 Marvin 26.1 7 2026-09-18 +143876 InChIKey JNXSWFMVPGGUBM-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +143877 SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +143877 InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +143877 InChIKey DZTHIGRZJZPRDV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +143878 SMILE CC(O)=N[C@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-18 +143878 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-18 +143878 InChIKey CBQJSKKFNMDLON-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +143879 SMILE CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 +143879 InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-3/t5-/m0/s1 C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 +143879 InChIKey KSMRODHGGIIXDV-YFKPBYRVSA-K Marvin 26.1 7 2026-09-18 +143880 SMILE CC([O-])=N[C@H](CCC([O-])=N)C([O-])=O C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 +143880 InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-3/t5-/m1/s1 C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 +143880 InChIKey KSMRODHGGIIXDV-RXMQYKEDSA-K Marvin 26.1 7 2026-09-18 +143882 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C17H32O6P -1 Marvin 26.1 7 2026-09-18 +143882 InChI InChI=1S/C17H33O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)21-14-16-15-22-24(19,20)23-16/h16H,2-15H2,1H3,(H,19,20)/p-1/t16-/m1/s1 C17H32O6P -1 Marvin 26.1 7 2026-09-18 +143882 InChIKey MSZPBSMTOOJTEX-MRXNPFEDSA-M Marvin 26.1 7 2026-09-18 +143883 SMILE CCCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCC C24H44NO5P -2 Marvin 26.1 7 2026-09-18 +143883 InChI InChI=1S/C24H46NO5P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23-22(21-29-31(27,28)30-23)25-24(26)20-17-6-4-2/h18-19,22-23H,3-17,20-21H2,1-2H3,(H,25,26)(H,27,28)/p-2/b19-18+/t22-,23+/m0/s1 C24H44NO5P -2 Marvin 26.1 7 2026-09-18 +143883 InChIKey LEQIFDXNJJECKQ-QFWQFVLDSA-L Marvin 26.1 7 2026-09-18 +143884 SMILE CCCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCCCCCCCC C30H56NO5P -2 Marvin 26.1 7 2026-09-18 +143884 InChI InChI=1S/C30H58NO5P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29-28(27-35-37(33,34)36-29)31-30(32)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29H,3-22,24,26-27H2,1-2H3,(H,31,32)(H,33,34)/p-2/b25-23+/t28-,29+/m0/s1 C30H56NO5P -2 Marvin 26.1 7 2026-09-18 +143884 InChIKey QSUSTOFGUONMHK-VARSQMIESA-L Marvin 26.1 7 2026-09-18 +143890 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-18 +143890 InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-18 +143890 InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +143891 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C6H13N2O6P 0 Marvin 26.1 7 2026-09-18 +143892 SMILE [O-]P1(=O)OC[C@H](NC([*])=O)[C@@H]([*])O1 C4H5NO5P -1 Marvin 26.1 7 2026-09-18 +143893 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C19H36O6P -1 Marvin 26.1 7 2026-09-18 +143893 InChI InChI=1S/C19H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18/h18H,2-17H2,1H3,(H,21,22)/p-1/t18-/m1/s1 C19H36O6P -1 Marvin 26.1 7 2026-09-18 +143893 InChIKey WLYRJURLXSFXRK-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 +143898 SMILE CC(C)=C[C@@H]1[C@@H](CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-18 +143898 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +143898 InChIKey HIPIENNKVJCMAP-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 +143899 SMILE CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-18 +143899 InChI InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +143899 InChIKey NQLKPDBZZUIQGM-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 +143900 SMILE CC(C)=C[C@@H]1[C@@H](C([O-])=O)C1(C)C C10H15O2 -1 Marvin 26.1 7 2026-09-18 +143900 InChI InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1 C10H15O2 -1 Marvin 26.1 7 2026-09-18 +143900 InChIKey XLOPRKKSAJMMEW-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 +143905 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12)C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 +143905 InChI InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 C15H23O2 -1 Marvin 26.1 7 2026-09-18 +143905 InChIKey JYGAZEJXUVDYHI-DGTMBMJNSA-M Marvin 26.1 7 2026-09-18 +143908 SMILE CCCCCC\C=C\C([O-])=O C9H15O2 -1 Marvin 26.1 7 2026-09-18 +143908 InChI InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/b8-7+ C9H15O2 -1 Marvin 26.1 7 2026-09-18 +143908 InChIKey ADLXTJMPCFOTOO-BQYQJAHWSA-M Marvin 26.1 7 2026-09-18 +143912 SMILE CCCC\C=C\C=O C7H12O 0 Marvin 26.1 7 2026-09-18 +143912 InChI InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ C7H12O 0 Marvin 26.1 7 2026-09-18 +143912 InChIKey NDFKTBCGKNOHPJ-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +143913 SMILE CCCC\C=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-18 +143913 InChI InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-18 +143913 InChIKey YURNCBVQZBJDAJ-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 +143914 SMILE C[C@@H](CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 +143914 InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1 C10H17O2 -1 Marvin 26.1 7 2026-09-18 +143914 InChIKey GJWSUKYXUMVMGX-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +143915 SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6P -1 Marvin 26.1 7 2026-09-18 +143947 SMILE [O-]P1(=O)OC[C@@H](COC([*])=O)O1 C4H5O6P -1 Marvin 26.1 7 2026-09-18 +143949 SMILE CC(C)=CC[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +143949 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +143949 InChIKey LHLLBECTIHFNGQ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +143950 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +143950 InChI InChI=1S/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +143950 InChIKey IOIRXYHMXCHGNR-JRAGNYAJSA-I Marvin 26.1 7 2026-09-18 +143951 SMILE CC\C=C/CC1=C(C)[C@@H](O)CC1=O C11H16O2 0 Marvin 26.1 7 2026-09-18 +143951 InChI InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4-/t10-/m0/s1 C11H16O2 0 Marvin 26.1 7 2026-09-18 +143951 InChIKey SVRKACAGHUZSGU-LWTINBJPSA-N Marvin 26.1 7 2026-09-18 +143952 SMILE C\C=C/CC1=C(C)[C@@H](O)CC1=O C10H14O2 0 Marvin 26.1 7 2026-09-18 +143952 InChI InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-/t9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +143952 InChIKey YLKLJBPHNWWPSF-TYRPZCRBSA-N Marvin 26.1 7 2026-09-18 +143953 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +143953 InChI InChI=1S/C32H50N7O19P3S/c1-16(29(44)53-6)11-17-20(32(17,4)5)30(45)62-10-9-34-19(40)7-8-35-27(43)24(42)31(2,3)13-55-61(51,52)58-60(49,50)54-12-18-23(57-59(46,47)48)22(41)28(56-18)39-15-38-21-25(33)36-14-37-26(21)39/h11,14-15,17-18,20,22-24,28,41-42H,7-10,12-13H2,1-6H3,(H,34,40)(H,35,43)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b16-11+/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +143953 InChIKey WNKXMJIVIPXJRK-JBVDTTRUSA-I Marvin 26.1 7 2026-09-18 +143954 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +143954 InChI InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +143954 InChIKey CZEMYYICWZPENF-VOLTXKGXSA-L Marvin 26.1 7 2026-09-18 +143955 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 +143955 InChI InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 +143955 InChIKey AXEUUXHMKSPQAI-YTJHIPEWSA-L Marvin 26.1 7 2026-09-18 +143956 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +143956 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +143956 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 +143957 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-18 +143957 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-18 +143957 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 +143958 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 +143958 InChI InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 +143958 InChIKey AUKMHZZVLPQAOX-CDNFTCFOSA-K Marvin 26.1 7 2026-09-18 +143959 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O6 -3 Marvin 26.1 7 2026-09-18 +143959 InChI InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 C20H23O6 -3 Marvin 26.1 7 2026-09-18 +143959 InChIKey XOUJCIPAKFLTCI-POPXMCHDSA-K Marvin 26.1 7 2026-09-18 +143960 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +143960 InChI InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +143960 InChIKey YMDYUWHAQBYOMU-HYAYUQHRSA-M Marvin 26.1 7 2026-09-18 +143961 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +143961 InChI InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +143961 InChIKey NJEWNTGSXKRWKA-MJPABCAUSA-L Marvin 26.1 7 2026-09-18 +143963 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O13P3 -3 Marvin 26.1 7 2026-09-18 +143964 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H12N5O14P3 -3 Marvin 26.1 7 2026-09-18 +143965 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O13P2 -1 Marvin 26.1 7 2026-09-18 +143965 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O13P2 -1 Marvin 26.1 7 2026-09-18 +143965 InChIKey AKDJDUXNKGWGAZ-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 +143969 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 +143970 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H12N5O11P2 -2 Marvin 26.1 7 2026-09-18 +143971 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1 C20H23N10O18P3 -3 Marvin 26.1 7 2026-09-18 +143973 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)C(=O)N1 C20H24N10O17P3 -2 Marvin 26.1 7 2026-09-18 +143974 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H27N10O17P3 -1 Marvin 26.1 7 2026-09-18 +143975 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H26N10O18P3 -2 Marvin 26.1 7 2026-09-18 +143976 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O17P3 -1 Marvin 26.1 7 2026-09-18 +143977 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c1N=C(N)NC2=O C22H28N10O18P3 -2 Marvin 26.1 7 2026-09-18 +143978 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O7P -1 Marvin 26.1 7 2026-09-18 +143979 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H11N5O8P -2 Marvin 26.1 7 2026-09-18 +144019 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1O[*] C5H7O7P -2 Marvin 26.1 7 2026-09-18 +144021 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C26H34N10O23P4 -2 Marvin 26.1 7 2026-09-18 +144022 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C26H33N10O24P4 -3 Marvin 26.1 7 2026-09-18 +144023 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C21H27N10O17P3 -2 Marvin 26.1 7 2026-09-18 +144023 InChI InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C21H27N10O17P3 -2 Marvin 26.1 7 2026-09-18 +144023 InChIKey QQOHNVHGNZYSBP-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 +144024 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3[N-]C(=[NH2+])N=C4[O-])[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C21H25N10O18P3 -4 Marvin 26.1 7 2026-09-18 +144024 InChI InChI=1S/C21H28N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H7-2,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/q-1/p-3/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C21H25N10O18P3 -4 Marvin 26.1 7 2026-09-18 +144024 InChIKey JSCMSCFVQBIFHA-INFSMZHSSA-K Marvin 26.1 7 2026-09-18 +144029 SMILE NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C26H33N7O20P3 -1 Marvin 26.1 7 2026-09-18 +144034 SMILE CC\C=C/CC(OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +144034 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 +144034 InChIKey UYQGVDXDXBAABN-JDTPQGGVSA-M Marvin 26.1 7 2026-09-18 +144040 SMILE CC(O)CCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +144040 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2- C18H33O3 -1 Marvin 26.1 7 2026-09-18 +144040 InChIKey UMIZOHMCQYCZRX-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +144041 SMILE CC(O)CCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +144041 InChI InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +144041 InChIKey PLKBLKWFUGXKDQ-YXRHTCTQSA-M Marvin 26.1 7 2026-09-18 +144045 SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +144048 SMILE OCCCCCC\C=C/CCCCCCCC([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 +144048 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/p-1/b3-1- C16H29O3 -1 Marvin 26.1 7 2026-09-18 +144048 InChIKey RPQJFAIEPUKQHK-IWQZZHSRSA-M Marvin 26.1 7 2026-09-18 +144051 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@H]1O C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 +144055 SMILE COc1cc(ccc1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +144055 InChI InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +144055 InChIKey IZQSVPBOUDKVDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144057 SMILE CC(CCCCCC\C=C/CCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H43O8 -1 Marvin 26.1 7 2026-09-18 +144057 InChI InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/p-1/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1 C24H43O8 -1 Marvin 26.1 7 2026-09-18 +144057 InChIKey URYIEBAECVJCIQ-GBUXOBLISA-M Marvin 26.1 7 2026-09-18 +144058 SMILE CC(CCCCCC\C=C/CCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C30H53O13 -1 Marvin 26.1 7 2026-09-18 +144058 InChI InChI=1S/C30H54O13/c1-19(15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(33)34)40-30-28(26(38)24(36)21(18-32)42-30)43-29-27(39)25(37)23(35)20(17-31)41-29/h2-3,19-21,23-32,35-39H,4-18H2,1H3,(H,33,34)/p-1/b3-2-/t19?,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1 C30H53O13 -1 Marvin 26.1 7 2026-09-18 +144058 InChIKey MRMIIYJPIRIFCV-QNFSESTQSA-M Marvin 26.1 7 2026-09-18 +144061 SMILE OC[C@H]1O[C@@H](OCCCCCCCC\C=C/CCCCCCCC([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C24H43O8 -1 Marvin 26.1 7 2026-09-18 +144061 InChI InChI=1S/C24H44O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,19,21-25,28-30H,3-18H2,(H,26,27)/p-1/b2-1-/t19-,21-,22+,23-,24-/m1/s1 C24H43O8 -1 Marvin 26.1 7 2026-09-18 +144061 InChIKey IWRYUGLEERCEKN-SBUXAMOSSA-M Marvin 26.1 7 2026-09-18 +144067 SMILE [O-]C(=O)CCCCCCCCCCC=O C12H21O3 -1 Marvin 26.1 7 2026-09-18 +144067 InChI InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-18 +144067 InChIKey KGEACANGAYABKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144068 SMILE [O-]C(=O)CCCCCCCCCCCCCCC=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 +144068 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-18 +144068 InChIKey NKVUEIHJDGURIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144095 SMILE [O-]C(=O)CC(CSC[C@H]([NH2+][*])C([*])=O)C([O-])=O C8H10NO5S -1 Marvin 26.1 7 2026-09-18 +144096 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(OC)c1 C19H18O7 0 Marvin 26.1 7 2026-09-18 +144096 InChI InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 C19H18O7 0 Marvin 26.1 7 2026-09-18 +144096 InChIKey HHGPYJLEJGNWJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +14428 SMILE ON=NO H2N2O2 0 Marvin 26.1 7 2026-09-18 +14428 InChI InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) H2N2O2 0 Marvin 26.1 7 2026-09-18 +14428 InChIKey NFMHSPWHNQRFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144371 SMILE COC(=O)C1=C2Nc3ccccc3[C@]22CC[NH+]3CCC[C@@](C1)([C@H](C)O)[C@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +144371 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +144371 InChIKey BKMGDPNQILJWLI-ODVVLEEXSA-O Marvin 26.1 7 2026-09-18 +144372 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CC=C[C@](C1)([C@@H](C)O)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +144372 InChI InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +144372 InChIKey XDGRXQNYJMQLPU-VLCNGCBASA-O Marvin 26.1 7 2026-09-18 +144373 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)([C@@H](C)O)[C@@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +144373 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +144373 InChIKey BKMGDPNQILJWLI-VLCNGCBASA-O Marvin 26.1 7 2026-09-18 +144374 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](C[C@@H]4O[C@H]14)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +144374 InChI InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +144374 InChIKey AUVZFRDLRJQTQF-KXEYLTKFSA-O Marvin 26.1 7 2026-09-18 +144375 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@@H]4O[C@@H]4[C@](C1)([C@@H](C)O)[C@@H]23 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +144375 InChI InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +144375 InChIKey QVNXPWJNUKKMHP-JJGNIUBRSA-O Marvin 26.1 7 2026-09-18 +144376 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@@H]4O[C@@H]4[C@](C1)([C@@H](C)OC(C)=O)[C@@H]23 C23H27N2O5 1 Marvin 26.1 7 2026-09-18 +144376 InChI InChI=1S/C23H26N2O5/c1-12(29-13(2)26)23-10-14(20(27)28-3)18-22(15-6-4-5-7-16(15)24-18)8-9-25(21(22)23)11-17-19(23)30-17/h4-7,12,17,19,21,24H,8-11H2,1-3H3/p+1/t12-,17+,19+,21-,22+,23+/m1/s1 C23H27N2O5 1 Marvin 26.1 7 2026-09-18 +144376 InChIKey UHJSNZNSAVJLSA-TZQKRGQNSA-O Marvin 26.1 7 2026-09-18 +144377 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CC=C[C@](C1)([C@@H](C)OC(C)=O)[C@@H]23 C23H27N2O4 1 Marvin 26.1 7 2026-09-18 +144377 InChI InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-18 +144377 InChIKey YBXUUELSZBVEKX-HZTRNQAASA-O Marvin 26.1 7 2026-09-18 +144378 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O C38H63N3O28 0 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InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +144384 InChIKey UELNVPGLHDEZFM-HZTRNQAASA-O Marvin 26.1 7 2026-09-18 +144428 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C36H35O20 -1 Marvin 26.1 7 2026-09-18 +144428 InChI InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/p-1/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1 C36H35O20 -1 Marvin 26.1 7 2026-09-18 +144428 InChIKey YHIHWLPOKDIYGF-ZLGVOOGTSA-M Marvin 26.1 7 2026-09-18 +144429 SMILE 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C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 +144433 InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21-/m0/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 +144433 InChIKey SOSLMHZOJATCCP-AEIZVZFYSA-M Marvin 26.1 7 2026-09-18 +144435 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 +144435 InChI InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +144435 InChIKey GXLQUHPXGLZNGE-BJBZVNFPSA-N Marvin 26.1 7 2026-09-18 +144436 SMILE C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +144436 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +144436 InChIKey OTUCXMIQUNROBJ-JFNZIVIESA-N Marvin 26.1 7 2026-09-18 +144437 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 +144437 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 +144437 InChIKey OVSQVDMCBVZWGM-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 +144438 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-18 +144438 InChI InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-18 +144438 InChIKey RDUAJIJVNHKTQC-UJECXLDQSA-M Marvin 26.1 7 2026-09-18 +144439 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O18 -1 Marvin 26.1 7 2026-09-18 +144439 InChI InChI=1S/C27H30O18/c28-5-13-17(35)20(38)22(40)26(42-13)45-25-21(39)18(36)14(6-29)43-27(25)44-24-19(37)15-9(31)3-8(30)4-12(15)41-23(24)7-1-10(32)16(34)11(33)2-7/h1-4,13-14,17-18,20-22,25-36,38-40H,5-6H2/p-1/t13-,14-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 C27H29O18 -1 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InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/p-1/t12-,15-,17+,18-,21+/m1/s1 C21H19O13 -1 Marvin 26.1 7 2026-09-18 +144444 InChIKey FOHXFLPXBUAOJM-LIBJPBHASA-M Marvin 26.1 7 2026-09-18 +144445 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C36H35O19 -1 Marvin 26.1 7 2026-09-18 +144445 InChI InChI=1S/C36H36O19/c1-13-25(43)30(48)34(55-35-31(49)29(47)27(45)22(53-35)12-50-23(42)7-4-14-2-5-16(37)6-3-14)36(51-13)54-33-28(46)24-18(39)10-17(38)11-21(24)52-32(33)15-8-19(40)26(44)20(41)9-15/h2-11,13,22,25,27,29-31,34-41,43-45,47-49H,12H2,1H3/p-1/b7-4+/t13-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1 C36H35O19 -1 Marvin 26.1 7 2026-09-18 +144445 InChIKey OIUNOWVSORDZMQ-KFDFXPCISA-M Marvin 26.1 7 2026-09-18 +144446 SMILE 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InChI=1S/C29H32O18/c1-8-18(35)23(40)27(47-28-24(41)22(39)20(37)16(45-28)7-42-9(2)30)29(43-8)46-26-21(38)17-12(32)5-11(31)6-15(17)44-25(26)10-3-13(33)19(36)14(34)4-10/h3-6,8,16,18,20,22-24,27-29,31-37,39-41H,7H2,1-2H3/p-1/t8-,16+,18-,20+,22-,23+,24+,27+,28-,29-/m0/s1 C29H31O18 -1 Marvin 26.1 7 2026-09-18 +144447 InChIKey FTRKDRKEWHDGFS-GXMGNJQQSA-M Marvin 26.1 7 2026-09-18 +144462 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1c2[N-]C(=[NH2+])N=C(O)c2nc1[N+]([O-])=O C10H10N6O9P -1 Marvin 26.1 7 2026-09-18 +144462 InChI InChI=1S/C10H10N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H3-,11,13,14,18,21,22)/q-1/t2-,4-,5-,8-/m1/s1 C10H10N6O9P -1 Marvin 26.1 7 2026-09-18 +144462 InChIKey KCRYLOPGAOIUPN-UMMCILCDSA-N Marvin 26.1 7 2026-09-18 +144463 SMILE NC1=Nc2c(nc(SC[C@H]([NH2+][*])C([*])=O)n2[C@@H]2O[C@@H]3COP([O-])(=O)O[C@H]3[C@H]2O)C(=O)N1 C13H15N6O8PS 0 Marvin 26.1 7 2026-09-18 +144464 SMILE Cc1[nH]c(NCCC[C@H]([NH2+][*])C([*])=O)nc1SC[C@H]([NH2+][*])C([*])=O C12H19N5O2S 2 Marvin 26.1 7 2026-09-18 +144472 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 +144472 InChI InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b19-17-,20-18-/t37-,40+,41+,42-,43-,44-,45+/m1/s1 C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 +144472 InChIKey ISKUBHYPLQMTBH-PZWVBASKSA-K Marvin 26.1 7 2026-09-18 +144481 SMILE C[C@@H](CC\C=C(/C)C=O)\C=C\O C10H16O2 0 Marvin 26.1 7 2026-09-18 +144481 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +144481 InChIKey CUVKIWGKVWHEEO-BVRNBXKUSA-N Marvin 26.1 7 2026-09-18 +144482 SMILE C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 +144482 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +144482 InChIKey ZDKZHVNKFOXMND-XVYDVKMFSA-N Marvin 26.1 7 2026-09-18 +144484 SMILE [NH3+][C@@H](CSSCC(=O)C([O-])=O)C([O-])=O C6H8NO5S2 -1 Marvin 26.1 7 2026-09-18 +144484 InChI InChI=1S/C6H9NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3H,1-2,7H2,(H,9,10)(H,11,12)/p-1/t3-/m0/s1 C6H8NO5S2 -1 Marvin 26.1 7 2026-09-18 +144484 InChIKey BEZUIRBPGNVXFZ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +144485 SMILE C[C@H]1CC[C@@H]2[C@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +144485 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +144485 InChIKey OJGPEAXUHQRLNC-DJOKAMFZSA-N Marvin 26.1 7 2026-09-18 +144487 SMILE C[C@H](CC\C=C(/C)C=O)\C=C\O C10H16O2 0 Marvin 26.1 7 2026-09-18 +144487 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +144487 InChIKey CUVKIWGKVWHEEO-YYSBFJSKSA-N Marvin 26.1 7 2026-09-18 +144490 SMILE CC(=O)\C=C\C=C(/O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +144490 InChI InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4- C7H7O4 -1 Marvin 26.1 7 2026-09-18 +144490 InChIKey HVZGWILTESYJSP-ZPYFUIHZSA-M Marvin 26.1 7 2026-09-18 +144504 SMILE C[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +144504 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +144504 InChIKey AVEHMJVDRGMBHD-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 +144550 SMILE NC1=Nc2c(c(C[NH2+][C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C23H32N5O14P 0 Marvin 26.1 7 2026-09-18 +144554 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O12P3 -4 Marvin 26.1 7 2026-09-18 +144560 SMILE C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +144560 InChI InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +144560 InChIKey XQVSREKNQZKAKU-RZPRNJIHSA-N Marvin 26.1 7 2026-09-18 +144561 SMILE C\C1=C/C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +144561 InChI InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +144561 InChIKey BBXAUSVGMAQCDJ-RCOKYBRUSA-N Marvin 26.1 7 2026-09-18 +144581 SMILE CC1=CC(=O)Oc2cc(OS([O-])(=O)=O)ccc12 C10H7O6S -1 Marvin 26.1 7 2026-09-18 +144581 InChI InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C10H7O6S -1 Marvin 26.1 7 2026-09-18 +144581 InChIKey FUYLLJCBCKRIAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144582 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc12 C16H15O9 -1 Marvin 26.1 7 2026-09-18 +144582 InChI InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O9 -1 Marvin 26.1 7 2026-09-18 +144582 InChIKey ARQXEQLMMNGFDU-JHZZJYKESA-M Marvin 26.1 7 2026-09-18 +144583 SMILE C[NH+]=C1Nc2c(S1)c(C)c(OS([O-])(=O)=O)c(C)c2Cc1cccnc1 C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 +144583 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 +144583 InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144584 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c(C)c2Cc1cccnc1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 +144584 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 +144584 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N Marvin 26.1 7 2026-09-18 +144585 SMILE OC[C@@H](O)CC(=O)C=O C5H8O4 0 Marvin 26.1 7 2026-09-18 +144585 InChI InChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +144585 InChIKey QFNWRVAZZYFNCF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +144586 SMILE OCCC(=O)C=O C4H6O3 0 Marvin 26.1 7 2026-09-18 +144586 InChI InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h3,5H,1-2H2 C4H6O3 0 Marvin 26.1 7 2026-09-18 +144586 InChIKey CUSSNCHZLYDUPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144587 SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4 2 Marvin 26.1 7 2026-09-18 +144588 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 +144589 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H21N2O8P 0 Marvin 26.1 7 2026-09-18 +144590 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO)C([O-])=O C11H23N2O6 1 Marvin 26.1 7 2026-09-18 +144590 InChI InChI=1S/C11H22N2O6/c12-7(11(18)19)3-1-2-4-13-5-8(15)10(17)9(16)6-14/h7,9-10,13-14,16-17H,1-6,12H2,(H,18,19)/p+1/t7-,9+,10-/m0/s1 C11H23N2O6 1 Marvin 26.1 7 2026-09-18 +144590 InChIKey SMNBVUPHZDTVSW-SFGNSQDASA-O Marvin 26.1 7 2026-09-18 +144611 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](OP([O-])([O-])=O)[C@H](O)CO)C([O-])=O C11H22N2O9P -1 Marvin 26.1 7 2026-09-18 +144611 InChI InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(15)10(9(16)6-14)22-23(19,20)21/h7,9-10,13-14,16H,1-6,12H2,(H,17,18)(H2,19,20,21)/p-1/t7-,9+,10-/m0/s1 C11H22N2O9P -1 Marvin 26.1 7 2026-09-18 +144611 InChIKey YTGLSMMTLBLOES-SFGNSQDASA-M Marvin 26.1 7 2026-09-18 +144612 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO C10H24N2O4 2 Marvin 26.1 7 2026-09-18 +144612 InChI InChI=1S/C10H22N2O4/c11-4-2-1-3-5-12-6-8(14)10(16)9(15)7-13/h9-10,12-13,15-16H,1-7,11H2/p+2/t9-,10+/m1/s1 C10H24N2O4 2 Marvin 26.1 7 2026-09-18 +144612 InChIKey BZKXSLSRJJQPEX-ZJUUUORDSA-P Marvin 26.1 7 2026-09-18 +144614 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](OP([O-])([O-])=O)[C@H](O)CO C10H23N2O7P 0 Marvin 26.1 7 2026-09-18 +144614 InChI InChI=1S/C10H23N2O7P/c11-4-2-1-3-5-12-6-8(14)10(9(15)7-13)19-20(16,17)18/h9-10,12-13,15H,1-7,11H2,(H2,16,17,18)/t9-,10+/m1/s1 C10H23N2O7P 0 Marvin 26.1 7 2026-09-18 +144614 InChIKey KIZNUUOCZFPQOU-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +144617 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)CO)C([O-])=O C10H21N2O5 1 Marvin 26.1 7 2026-09-18 +144617 InChI InChI=1S/C10H20N2O5/c11-7(10(16)17)3-1-2-4-12-5-8(14)9(15)6-13/h7,9,12-13,15H,1-6,11H2,(H,16,17)/p+1/t7-,9+/m0/s1 C10H21N2O5 1 Marvin 26.1 7 2026-09-18 +144617 InChIKey BQEYSITZFSTDJF-IONNQARKSA-O Marvin 26.1 7 2026-09-18 +144618 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](CO)OP([O-])([O-])=O)C([O-])=O C10H20N2O8P -1 Marvin 26.1 7 2026-09-18 +144618 InChI InChI=1S/C10H21N2O8P/c11-7(10(15)16)3-1-2-4-12-5-8(14)9(6-13)20-21(17,18)19/h7,9,12-13H,1-6,11H2,(H,15,16)(H2,17,18,19)/p-1/t7-,9+/m0/s1 C10H20N2O8P -1 Marvin 26.1 7 2026-09-18 +144618 InChIKey GTVSYSAUQGSLRO-IONNQARKSA-M Marvin 26.1 7 2026-09-18 +144619 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](O)CO C9H22N2O3 2 Marvin 26.1 7 2026-09-18 +144619 InChI InChI=1S/C9H20N2O3/c10-4-2-1-3-5-11-6-8(13)9(14)7-12/h9,11-12,14H,1-7,10H2/p+2/t9-/m1/s1 C9H22N2O3 2 Marvin 26.1 7 2026-09-18 +144619 InChIKey KPELHIULMZRUEN-SECBINFHSA-P Marvin 26.1 7 2026-09-18 +144620 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@@H](CO)OP([O-])([O-])=O C9H21N2O6P 0 Marvin 26.1 7 2026-09-18 +144620 InChI InChI=1S/C9H21N2O6P/c10-4-2-1-3-5-11-6-8(13)9(7-12)17-18(14,15)16/h9,11-12H,1-7,10H2,(H2,14,15,16)/t9-/m1/s1 C9H21N2O6P 0 Marvin 26.1 7 2026-09-18 +144620 InChIKey BVHCVVNNNQYJRV-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +144621 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 +144622 SMILE OC[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 +144623 SMILE O[C@H](COP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 +144624 SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 +144643 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 +144643 InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 +144643 InChIKey BXFFHSIDQOFMLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144644 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H]([*])[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)c([*])cc([*])c1C3([*])[*] C21H16N2O7 -1 Marvin 26.1 7 2026-09-18 +144645 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H]([*])[C@@H]3C([*])([*])c4c([*])cc([*])c(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-] C21H17N2O8 0 Marvin 26.1 7 2026-09-18 +144646 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O10 -1 Marvin 26.1 7 2026-09-18 +144646 InChI InChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25-27,32-34H,1-3H3,(H2,23,30)/p-1/t11-,12+,14-,15-,20-,21-,22+/m1/s1 C22H23N2O10 -1 Marvin 26.1 7 2026-09-18 +144646 InChIKey PMJXYABPGXMLDM-LUVPITIUSA-M Marvin 26.1 7 2026-09-18 +144647 SMILE CN(C)[C@H]1C2C[C@H]3C(=C(O)C2(O)C(O)(C([O-])=N)C1=O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C21H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +144647 InChI InChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25,27,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1 C21H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +144647 InChIKey IJKKFSRYRZQEBJ-VSSGKYIQSA-M Marvin 26.1 7 2026-09-18 +144658 SMILE CC([O-])=N[C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=O C9H9NO7S -4 Marvin 26.1 7 2026-09-18 +144658 InChI InChI=1S/C9H13NO7S/c1-4(11)10-5(8(14)15)3-18-6(9(16)17)2-7(12)13/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-,6?/m0/s1 C9H9NO7S -4 Marvin 26.1 7 2026-09-18 +144658 InChIKey VWRYIVZHCHQFKJ-ZBHICJROSA-J Marvin 26.1 7 2026-09-18 +144697 SMILE CC[C@H](N=C([O-])CCC(=O)C([O-])=O)C([O-])=NCC([O-])=O C11H12N2O7 -4 Marvin 26.1 7 2026-09-18 +144697 InChI InChI=1S/C11H16N2O7/c1-2-6(10(18)12-5-9(16)17)13-8(15)4-3-7(14)11(19)20/h6H,2-5H2,1H3,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-4/t6-/m0/s1 C11H12N2O7 -4 Marvin 26.1 7 2026-09-18 +144697 InChIKey RRBLCHIJUKCUNR-LURJTMIESA-J Marvin 26.1 7 2026-09-18 +144699 SMILE CC[C@H]([NH3+])C([O-])=NCC([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +144699 InChI InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +144699 InChIKey SVHUWZOIWWJJJM-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +144703 SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C19H38NO3 0 Marvin 26.1 7 2026-09-18 +144711 SMILE CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C21H42NO3 0 Marvin 26.1 7 2026-09-18 +144712 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 +144713 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 +144720 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*] C12H21NO13P -1 Marvin 26.1 7 2026-09-18 +144744 SMILE Oc1ccc(\C=C\C(=O)c2ccccc2O)cc1O C15H12O4 0 Marvin 26.1 7 2026-09-18 +144744 InChI InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5+ C15H12O4 0 Marvin 26.1 7 2026-09-18 +144744 InChIKey PSYVAIWGYVDYHN-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 +144745 SMILE Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O C15H10O4 0 Marvin 26.1 7 2026-09-18 +144745 InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8- C15H10O4 0 Marvin 26.1 7 2026-09-18 +144745 InChIKey HCBULGQMULJTCM-ZSOIEALJSA-N Marvin 26.1 7 2026-09-18 +144773 SMILE OC[C@H]1O[C@@H](Oc2cc3c(OC4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C36H34O17 0 Marvin 26.1 7 2026-09-18 +144774 SMILE [*]C(=O)OC[C@H](COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +144775 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +144775 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +144775 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144776 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O12 0 Marvin 26.1 7 2026-09-18 +144776 InChI InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/t15-,17-,18+,19-,21-/m1/s1 C21H20O12 0 Marvin 26.1 7 2026-09-18 +144776 InChIKey XENHPQQLDPAYIJ-PEVLUNPASA-N Marvin 26.1 7 2026-09-18 +144777 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1[O-] C15H10O5 0 Marvin 26.1 7 2026-09-18 +144777 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 +144777 InChIKey XVFMGWDSJLBXDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144778 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O10 0 Marvin 26.1 7 2026-09-18 +144778 InChI InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/t16-,17-,18+,19-,21-/m1/s1 C21H20O10 0 Marvin 26.1 7 2026-09-18 +144778 InChIKey ABVCUBUIXWJYSE-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 +144779 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11O6 -1 Marvin 26.1 7 2026-09-18 +144779 InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +144779 InChIKey XFDQJKDGGOEYPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144780 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O11 0 Marvin 26.1 7 2026-09-18 +144780 InChI InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18-,19+,20-,22-/m1/s1 C22H22O11 0 Marvin 26.1 7 2026-09-18 +144780 InChIKey ZZWPMFROUHHAKY-OUUKCGNVSA-N Marvin 26.1 7 2026-09-18 +144781 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-18 +144781 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +144781 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144782 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C23H24O12 0 Marvin 26.1 7 2026-09-18 +144782 InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1 C23H24O12 0 Marvin 26.1 7 2026-09-18 +144782 InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-N Marvin 26.1 7 2026-09-18 +144784 SMILE OC[*]C(=O)N[C@@H](CO)[C@H](O)[*] C5H10NO4 0 Marvin 26.1 7 2026-09-18 +144785 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[*]C(=O)N[C@@H](CO)[C@H](O)[*] C23H40NO5 0 Marvin 26.1 7 2026-09-18 +144787 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +144787 InChI InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+/t19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 +144787 InChIKey IUXBNSNRPLXHER-OAHXIXLCSA-M Marvin 26.1 7 2026-09-18 +144800 SMILE [NH3+]CCc1cccc(O)c1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +144800 InChI InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +144800 InChIKey GHFGJTVYMNRGBY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +144802 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@H](O)[C@@H]1O C18H33NO14 1 Marvin 26.1 7 2026-09-18 +144803 SMILE C[NH+](C)[C@H]1C2[C@@H]([*])[C@H]3C(=C([O-])C2(O)C(O)(C(N)=O)C1=O)C(=O)c1c(O)c([*])cc([*])c1C3([*])[*] C20H17N2O7 0 Marvin 26.1 7 2026-09-18 +144817 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +144817 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +144817 InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 26.1 7 2026-09-18 +144823 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C[C@@H](O)[C@H](O)C=C1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +144823 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +144823 InChIKey IVBQPDODGZRFEX-VMLLLTOESA-I Marvin 26.1 7 2026-09-18 +144824 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C[C@@H](O)[C@H](O)C=C1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +144824 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +144824 InChIKey MWLPXLFXDOZBTP-FBXVULCTSA-I Marvin 26.1 7 2026-09-18 +144830 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC[C@H](O)C1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +144830 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +144830 InChIKey KKBUHPBECHCCGG-IPWBBTITSA-I Marvin 26.1 7 2026-09-18 +144831 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC[C@H](O)C1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +144831 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16-,17+,20+,21+,22-,26+/m0/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +144831 InChIKey NTWSKNYLVQNJHE-ICVJBFRHSA-I Marvin 26.1 7 2026-09-18 +144832 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCCCC([O-])=O C20H35O4 -1 Marvin 26.1 7 2026-09-18 +144832 InChI InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1 C20H35O4 -1 Marvin 26.1 7 2026-09-18 +144832 InChIKey KEXNVBSLXJLOPR-XMSPSUPSSA-M Marvin 26.1 7 2026-09-18 +144842 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 +144842 InChI InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 +144842 InChIKey WETVNPRPZIYMAC-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 +144858 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-18 +144858 InChI InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-18 +144858 InChIKey DCPWYLSPIAHJFU-YKRRISCLSA-M Marvin 26.1 7 2026-09-18 +144859 SMILE CC(C)C[C@H](N=C([O-])[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H27N3O10P -3 Marvin 26.1 7 2026-09-18 +144859 InChI InChI=1S/C20H30N3O10P/c1-9(2)6-12(14-7-10-4-3-5-13(24)16(10)20(28)32-14)23-19(27)18(33-34(29,30)31)17(26)11(21)8-15(22)25/h3-5,9,11-12,14,17-18,24,26H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27)(H2,29,30,31)/p-3/t11-,12-,14-,17-,18-/m0/s1 C20H27N3O10P -3 Marvin 26.1 7 2026-09-18 +144859 InChIKey HOJHDNFGPGIISV-YKRRISCLSA-K Marvin 26.1 7 2026-09-18 +144865 SMILE Oc1cc(O)c(Cl)nc1O C5H4ClNO3 0 Marvin 26.1 7 2026-09-18 +144865 InChI InChI=1S/C5H4ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,8-9H,(H,7,10) C5H4ClNO3 0 Marvin 26.1 7 2026-09-18 +144865 InChIKey YBXJGUPODIBASS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144866 SMILE [O-]C1=CC(=O)C(=O)N=C1[O-] C5HNO4 -2 Marvin 26.1 7 2026-09-18 +144866 InChI InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-2 C5HNO4 -2 Marvin 26.1 7 2026-09-18 +144866 InChIKey PMCYMVXRSAUBSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +144867 SMILE [O-]C1=CC(=O)C(Cl)=NC1=O C5HClNO3 -1 Marvin 26.1 7 2026-09-18 +144867 InChI InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,9H/p-1 C5HClNO3 -1 Marvin 26.1 7 2026-09-18 +144867 InChIKey UHSNLTHAMWTIQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +144868 SMILE ClC1=CC(=O)C(Cl)=NC1=O C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 +144868 InChI InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 +144868 InChIKey NJDNYRDNVPDTJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144890 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=C(C([O-])=NC(=O)[N-]3)[N+](=O)c2cc1C C17H18N4O10P -3 Marvin 26.1 7 2026-09-18 +144890 InChI InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21(27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-32(28,29)30/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,18,19,25,26,27,28,29,30)/p-3/t11-,12+,14-/m0/s1 C17H18N4O10P -3 Marvin 26.1 7 2026-09-18 +144890 InChIKey WIJGDOLJAKTKGT-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +144894 SMILE O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O C6H8O5 0 Marvin 26.1 7 2026-09-18 +144894 InChI InChI=1S/C6H8O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-3,5-7,9H,1H2/t2-,3-,5-,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-18 +144894 InChIKey METXFULYFGSWDE-MNEPWGMJSA-N Marvin 26.1 7 2026-09-18 +144896 SMILE [NH3+]CCCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 +144896 InChI InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 +144896 InChIKey SZBGXBOFCGNPEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +144897 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-18 +144897 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-18 +144897 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +144924 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 +144924 InChI InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 +144924 InChIKey CHQCHJWWSCSGOJ-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 +144926 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +144927 SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 +144928 SMILE CN(CCC[C@H]([NH3+])C([O-])=O)C(N)=[NH2+] C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +144928 InChI InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +144928 InChIKey XKCWNEVAXQCMGP-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +144929 SMILE CN(CCC[C@H]([NH3+])C([O-])=O)C(=[NH2+])NO C7H17N4O3 1 Marvin 26.1 7 2026-09-18 +144929 InChI InChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O3 1 Marvin 26.1 7 2026-09-18 +144929 InChIKey AUQNEMXAWPGGNP-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +144936 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C20H33O4P -2 Marvin 26.1 7 2026-09-18 +144936 InChI InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ C20H33O4P -2 Marvin 26.1 7 2026-09-18 +144936 InChIKey VHUBNUSXPIJYSG-QIRCYJPOSA-L Marvin 26.1 7 2026-09-18 +144939 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 +144939 InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 +144939 InChIKey IFQVDHDRFCKAAW-SQIXAUHQSA-N Marvin 26.1 7 2026-09-18 +144940 SMILE C[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 +144940 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 +144940 InChIKey ISYFCRWDMNBLTM-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 +144941 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 +144941 InChI InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(26)31-32(27,28)29-3-7-10(24)11(25)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H,27,28)(H2,17,18,19)/p-1/t6-,7+,10+,11+,14+/m0/s1 C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 +144941 InChIKey KQRQKNUGLKGTSJ-LTOLZBHSSA-M Marvin 26.1 7 2026-09-18 +144942 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +144942 InChI InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +144942 InChIKey YDVDHHNNOYDHLY-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +144944 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 +144944 InChI InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(28)33-34(29,30)31-4-8-10(26)11(27)14(32-8)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26-27H,1-4,17H2,(H,29,30)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,14+/m0/s1 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 +144944 InChIKey AJYPLWAQPDERQG-TWBCTODHSA-O Marvin 26.1 7 2026-09-18 +144950 SMILE C[N+](C)(C)CCOP([O-])(=O)OC(CO)CO C8H20NO6P 0 Marvin 26.1 7 2026-09-18 +144950 InChI InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-8(6-10)7-11/h8,10-11H,4-7H2,1-3H3 C8H20NO6P 0 Marvin 26.1 7 2026-09-18 +144950 InChIKey DQBGWLUPOYEQQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +144951 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 +144955 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 +144956 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 C25H37N5O9PS 1 Marvin 26.1 7 2026-09-18 +144958 SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +144960 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +144963 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)c(O)c1 C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +144966 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] C20H40N7O9PS 2 Marvin 26.1 7 2026-09-18 +144967 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +144968 SMILE CC(C)(O)C(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H19N2O3 1 Marvin 26.1 7 2026-09-18 +144969 SMILE CC(C)(O)C(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C19H28N5O16P2 -1 Marvin 26.1 7 2026-09-18 +144969 InChI InChI=1S/C19H29N5O16P2/c1-19(2,30)18(29)39-13-11(26)8(38-17(13)28)4-36-42(33,34)40-41(31,32)35-3-7-10(25)12(27)16(37-7)24-6-23-9-14(20)21-5-22-15(9)24/h5-8,10-13,16-17,25-28,30H,3-4H2,1-2H3,(H,31,32)(H,33,34)(H2,20,21,22)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C19H28N5O16P2 -1 Marvin 26.1 7 2026-09-18 +144969 InChIKey TXHWICCBLWPPDD-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +144979 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@H](O)CCl C18H32ClN4O10PS 0 Marvin 26.1 7 2026-09-18 +145009 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H49O13 -1 Marvin 26.1 7 2026-09-18 +145009 InChI InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/p-1/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 C32H49O13 -1 Marvin 26.1 7 2026-09-18 +145009 InChIKey OMHUCGDTACNQEX-OSHKXICASA-M Marvin 26.1 7 2026-09-18 +145010 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H39O8 -1 Marvin 26.1 7 2026-09-18 +145010 InChI 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InChI=1S/C59H98N4O43/c1-14-31(77)38(84)39(85)54(92-14)102-47-30(63-18(5)74)53(104-49-34(80)21(8-65)94-55(40(49)86)99-43-24(11-68)93-51(89)28(36(43)82)61-16(3)72)98-26(13-70)45(47)101-56-41(87)48(33(79)22(9-66)95-56)103-52-29(62-17(4)73)37(83)44(25(12-69)97-52)100-57-42(88)50(35(81)23(10-67)96-57)106-59(58(90)91)6-19(75)27(60-15(2)71)46(105-59)32(78)20(76)7-64/h14,19-57,64-70,75-89H,6-13H2,1-5H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)/p-5/t14-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51?,52-,53-,54-,55-,56-,57-,59-/m0/s1 C59H93N4O43 -5 Marvin 26.1 7 2026-09-18 +145401 InChIKey ILKGMXULMYCOMF-NTVYDSBRSA-I Marvin 26.1 7 2026-09-18 +145419 SMILE O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +145419 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +145465 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCOP([O-])([O-])=O C20H38NO5P -2 Marvin 26.1 7 2026-09-18 +145465 InChI InChI=1S/C20H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/p-2/b10-9- C20H38NO5P -2 Marvin 26.1 7 2026-09-18 +145465 InChIKey BCSUWOZFWWBYSX-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +145478 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +145478 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +145478 InChIKey TVLSMEPJGATPGK-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 +145497 SMILE [O-]P([O-])(=O)OCCNC([*])=O C3H5NO5P -2 Marvin 26.1 7 2026-09-18 +145540 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP(O)([O-])=O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +145540 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(31-38(25,26)32-35(17,18)19)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +145540 InChIKey BEZXPSZCIDIMAS-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 +145541 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +145541 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(4(26-10)1-25-29(17,18)19)27-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +145541 InChIKey OCAVMIYYCZYQAY-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +145542 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O)C(=O)N1 C18H26N7O9P 0 Marvin 26.1 7 2026-09-18 +145543 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC(C)(O)C=C C20H36O2 0 Marvin 26.1 7 2026-09-18 +145543 InChI InChI=1S/C20H36O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 +145543 InChIKey QNIUYBRZAVVKNV-NJNUCJBSSA-N Marvin 26.1 7 2026-09-18 +145544 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSN=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 +145544 InChI InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-3/t5-,6-/m0/s1 C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 +145544 InChIKey HYHSBSXUHZOYLX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +145547 SMILE NS(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 +145547 InChI InChI=1S/C10H18N4O7S/c11-5(10(19)20)1-2-7(15)14-6(4-22(12)21)9(18)13-3-8(16)17/h5-6H,1-4,11-12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t5-,6-,22?/m0/s1 C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 +145547 InChIKey BWVLZQPOYZAICL-MCKUKDPPSA-K Marvin 26.1 7 2026-09-18 +145549 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC(=C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +145549 InChI InChI=1S/C20H34O/c1-7-15(2)11-14-20(21)16(3)9-10-17-18(4,5)12-8-13-19(17,20)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +145549 InChIKey PDMYSSCHAFCEEN-LCLWPZTBSA-N Marvin 26.1 7 2026-09-18 +145550 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(C)=C\CO C20H36O2 0 Marvin 26.1 7 2026-09-18 +145550 InChI InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 +145550 InChIKey XFADQGUJWIMYJI-UEHSRLBXSA-N Marvin 26.1 7 2026-09-18 +145552 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(CO)=C\CO C20H36O3 0 Marvin 26.1 7 2026-09-18 +145552 InChI InChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9-/t15-,17+,19+,20-/m1/s1 C20H36O3 0 Marvin 26.1 7 2026-09-18 +145552 InChIKey NNDLUXBYTPAACV-VFRSJJQYSA-N Marvin 26.1 7 2026-09-18 +145566 SMILE CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@@H]12)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +145566 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +145566 InChIKey VCOVNILQQQZROK-LCLWPZTBSA-N Marvin 26.1 7 2026-09-18 +145571 SMILE CC1=CN2[C@H]3C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])([*])=O)N4[C@@H](C1=NC2=O)[C@@](C)(O)C(=O)NC4=O)O3 C20H24N4O14P2 -2 Marvin 26.1 7 2026-09-18 +145572 SMILE C[C@@]1(N)[C@H]2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4O[*])N4C=CC2=NC4=O)[C@@H](COP([O-])([*])=O)O3)C(=O)NC1=O C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 +145573 SMILE NC1=NC(=O)N2[C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4O[*])N4C=CC(=NC4=O)[C@H]2[C@H]1[NH3+])[C@@H](COP([O-])([*])=O)O3 C18H23N6O12P2 -1 Marvin 26.1 7 2026-09-18 +145574 SMILE CC1=CN2[C@H]3C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])([*])=O)N4[C@H]([C@@H](O)C(N)=NC4=O)C1=NC2=O)O3 C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 +145647 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3O[*])N3C=CC(N)=NC3=O)[C@@H](COP([O-])([*])=O)O2)C(=O)NC1=O C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 +145648 SMILE CC1=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])([*])=O)N3C=CC(N)=NC3=O)O2)C(=O)NC1=O C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 +145649 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])([*])=O)N2C=CC(N)=NC2=O)O1 C18H22N6O12P2 -2 Marvin 26.1 7 2026-09-18 +145651 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Cl)cc21)N=C4[O-] C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 +145651 InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 +145651 InChIKey GZGGCZADGIBRHT-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145652 SMILE [O-]C1=NC(Cc2c[nH]c3ccccc23)=C[NH+]2CCC[C@@H]12 C16H17N3O 0 Marvin 26.1 7 2026-09-18 +145652 InChI InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1 C16H17N3O 0 Marvin 26.1 7 2026-09-18 +145652 InChIKey FJRBFGWVEWZBJD-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +145655 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=C[NH+]2CCC[C@H]2C([O-])=N1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +145655 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +145655 InChIKey ILMMVPUJKFMUIW-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +145657 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=[NH+]C(=O)C2=[N](CCC2)=C1 C21H24N3O 1 Marvin 26.1 7 2026-09-18 +145657 InChI InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3/p+1 C21H24N3O 1 Marvin 26.1 7 2026-09-18 +145657 InChIKey LRBCTERRSZUZIM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +145658 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccccc21)N=C4[O-] C21H25N3O 0 Marvin 26.1 7 2026-09-18 +145658 InChI InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +145658 InChIKey LBTZXCFDJFHPMI-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145660 SMILE CC(C)[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +145660 InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +145660 InChIKey NGEWQZIDQIYUNV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +145670 SMILE OC[C@H]1O[C@@H](Oc2ccccc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O8 -1 Marvin 26.1 7 2026-09-18 +145670 InChI InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O8 -1 Marvin 26.1 7 2026-09-18 +145670 InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 +145675 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(O)=C2CCCN2C1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +145675 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,23,25H,1,7,10-13H2,2-3H3 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +145675 InChIKey IBZVLSUKARHHFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +145676 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +145676 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +145676 InChIKey DWZMGWMGGHNJLF-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +145677 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)ccc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +145677 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +145677 InChIKey DXPVAKSJZFQGSS-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145678 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Cl)cc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +145678 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +145678 InChIKey OLTNNHBFPVARTE-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145679 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)ccc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +145679 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +145679 InChIKey LMABZAWQQDGLLN-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145680 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Br)cc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +145680 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +145680 InChIKey NPJZWUULBVDKRA-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145681 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 +145681 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 +145681 InChIKey XNHKMZHWRNMFCU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +145682 SMILE CC(C)(C=C)c1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +145682 InChI InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/p-1/t16-,17-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +145682 InChIKey DHOZDQLRUFUUQZ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +145683 SMILE CC(C)=CCc1c(O)ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c([nH]c12)C(C)(C)C=C C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 +145683 InChI InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/p-1/t19-,20-/m0/s1 C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 +145683 InChIKey ZGWIWQJHQKPWGB-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 +145684 SMILE CC(C)(C=C)c1[nH]c2c3C=CC(C)(C)Oc3ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 +145684 InChI InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/p-1/t18-,19-/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 +145684 InChIKey FQFSPHHVEQZCED-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +145685 SMILE CC(C)(C=C)[C@]1(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 +145685 InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/p-1/t17-,18-,26-/m0/s1 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 +145685 InChIKey KNFZHRYXLWKRSU-XWXLMPLOSA-M Marvin 26.1 7 2026-09-18 +145686 SMILE CC(C)(C=C)[C@@]12Nc3c(ccc4OC(C)(C)C=Cc34)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O C26H31N3O4 0 Marvin 26.1 7 2026-09-18 +145686 InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 C26H31N3O4 0 Marvin 26.1 7 2026-09-18 +145686 InChIKey ZPTMKNVJQZMLNE-SSQYTKQRSA-N Marvin 26.1 7 2026-09-18 +145694 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 +145694 InChI InChI=1S/C10H13N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H5-,11,12,13,14,18,19,20,21,22)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 +145694 InChIKey YBPYVGOIXYFDHZ-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +145731 SMILE C[NH2+][C@@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +145731 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +145731 InChIKey LPLLVINFLBSFRP-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +145735 SMILE C\C(=C\N)C([O-])=O C4H6NO2 -1 Marvin 26.1 7 2026-09-18 +145735 InChI InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2- C4H6NO2 -1 Marvin 26.1 7 2026-09-18 +145735 InChIKey SQNWFKZOFAOCHM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +145745 SMILE CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2OC)[C@H]1O C14H26O11 0 Marvin 26.1 7 2026-09-18 +145745 InChI InChI=1S/C14H26O11/c1-21-11-7(17)5(3-15)24-14(9(11)19)25-10-6(4-16)23-13(20)8(18)12(10)22-2/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1 C14H26O11 0 Marvin 26.1 7 2026-09-18 +145745 InChIKey VHPIGROAJWTJIW-NKTQMSGFSA-N Marvin 26.1 7 2026-09-18 +145746 SMILE CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@@H]2O)[C@H](OC)[C@@H]1O C15H28O11 0 Marvin 26.1 7 2026-09-18 +145746 InChI InChI=1S/C15H28O11/c1-21-12-8(18)6(4-16)24-15(9(12)19)26-11-7(5-17)25-14(23-3)10(20)13(11)22-2/h6-20H,4-5H2,1-3H3/t6-,7-,8-,9+,10+,11-,12+,13-,14+,15+/m1/s1 C15H28O11 0 Marvin 26.1 7 2026-09-18 +145746 InChIKey GJVGVCRJQPOURF-AAYHEAFJSA-N Marvin 26.1 7 2026-09-18 +145752 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)c(O)c1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +145752 InChI InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-5/t17?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +145752 InChIKey PIDCKTUHAFJESG-YBHYYHSUSA-I Marvin 26.1 7 2026-09-18 +145753 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +145753 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +145753 InChIKey QXKAIJAYHKCRRA-PZGQECOJSA-M Marvin 26.1 7 2026-09-18 +145769 SMILE NOCC[C@H]([NH3+])C([O-])=O C4H10N2O3 0 Marvin 26.1 7 2026-09-18 +145769 InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C4H10N2O3 0 Marvin 26.1 7 2026-09-18 +145769 InChIKey FQPGMQABJNQLLF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +145780 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCCC([O-])=O C17H33NO9P -1 Marvin 26.1 7 2026-09-18 +145780 InChI InChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/p-1/t15-/m1/s1 C17H33NO9P -1 Marvin 26.1 7 2026-09-18 +145780 InChIKey WVKDDHFUHISZRK-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 +145781 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCC([O-])=O C13H25NO9P -1 Marvin 26.1 7 2026-09-18 +145781 InChI InChI=1S/C13H26NO9P/c1-14(2,3)7-8-21-24(19,20)22-10-11(9-15)23-13(18)6-4-5-12(16)17/h11,15H,4-10H2,1-3H3,(H-,16,17,19,20)/p-1/t11-/m1/s1 C13H25NO9P -1 Marvin 26.1 7 2026-09-18 +145781 InChIKey MIHNUFMBTFWYCS-LLVKDONJSA-M Marvin 26.1 7 2026-09-18 +145782 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCC=O C13H26NO8P 0 Marvin 26.1 7 2026-09-18 +145782 InChI InChI=1S/C13H26NO8P/c1-14(2,3)7-9-20-23(18,19)21-11-12(10-16)22-13(17)6-4-5-8-15/h8,12,16H,4-7,9-11H2,1-3H3/t12-/m1/s1 C13H26NO8P 0 Marvin 26.1 7 2026-09-18 +145782 InChIKey XSDCTKAQCWOPEH-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +145783 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=O C17H34NO8P 0 Marvin 26.1 7 2026-09-18 +145783 InChI InChI=1S/C17H34NO8P/c1-18(2,3)11-13-24-27(22,23)25-15-16(14-20)26-17(21)10-8-6-4-5-7-9-12-19/h12,16,20H,4-11,13-15H2,1-3H3/t16-/m1/s1 C17H34NO8P 0 Marvin 26.1 7 2026-09-18 +145783 InChIKey ZOTBEPCAAHROHR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +145789 SMILE 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Marvin 26.1 7 2026-09-18 +145795 InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h18-21,23-31,33-38,42-45,47-48H,6-17H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H64O14 0 Marvin 26.1 7 2026-09-18 +145795 InChIKey BJJUOMKTZJYBIB-PUGKRICDSA-N Marvin 26.1 7 2026-09-18 +145796 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=COC(=O)C4)C3)O[C@@H]2C)O[C@@H]1C C41H64O13 0 Marvin 26.1 7 2026-09-18 +145796 InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h19-22,24-31,33-38,42-44,46-47H,6-18H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C41H64O13 0 Marvin 26.1 7 2026-09-18 +145796 InChIKey YWDPUPHTOUQJBY-XUDUSOBPSA-N Marvin 26.1 7 2026-09-18 +145797 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=COC(=O)C1 C23H34O5 0 Marvin 26.1 7 2026-09-18 +145797 InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h12,14-19,24-25,27H,3-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 +145797 InChIKey HWMPMCTXFVNQNS-KCZCNTNESA-N Marvin 26.1 7 2026-09-18 +145798 SMILE 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NPQWMFYWTSHWJX-QOHCMMFCSA-N Marvin 26.1 7 2026-09-18 +145802 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=NCC([O-])=O C12H15N2O3S -1 Marvin 26.1 7 2026-09-18 +145802 InChI InChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/p-1/t10-/m0/s1 C12H15N2O3S -1 Marvin 26.1 7 2026-09-18 +145802 InChIKey JBOHJUDJUVTRCF-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +145803 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-18 +145803 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-18 +145803 InChIKey GHBAYRBVXCRIHT-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +145804 SMILE CCCC(C)(CCO)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C12H23N2O4S -1 Marvin 26.1 7 2026-09-18 +145804 InChI InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/p-1/t9-,12?/m0/s1 C12H23N2O4S -1 Marvin 26.1 7 2026-09-18 +145804 InChIKey FIKNGFBNGIHRJV-QHGLUPRGSA-M Marvin 26.1 7 2026-09-18 +145805 SMILE CCCC(C)(CCO)SC[C@H]([NH3+])C([O-])=O C10H21NO3S 0 Marvin 26.1 7 2026-09-18 +145805 InChI InChI=1S/C10H21NO3S/c1-3-4-10(2,5-6-12)15-7-8(11)9(13)14/h8,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,10?/m0/s1 C10H21NO3S 0 Marvin 26.1 7 2026-09-18 +145805 InChIKey TZOZQHMXIZVAKI-PEHGTWAWSA-N Marvin 26.1 7 2026-09-18 +145806 SMILE CC(=C)[C@@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 +145806 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +145806 InChIKey NDTYTMIUWGWIMO-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +145813 SMILE [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +145813 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +145813 InChIKey LEVWYRKDKASIDU-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +145815 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 +145815 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +145815 InChIKey NKXYOIJDQPQELO-FCWZHQICSA-M Marvin 26.1 7 2026-09-18 +145816 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 +145816 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 +145816 InChIKey IYPGULUSNSBANC-XJAVJPOHSA-M Marvin 26.1 7 2026-09-18 +145819 SMILE OC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O3 1 Marvin 26.1 7 2026-09-18 +145820 SMILE C[C@@H](O)[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C6H10N2O3 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32O5/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(25-24)16-12-17-20(22)23/h6-11,14-15,18-19,21,24H,2-5,12-13,16-17H2,1H3,(H,22,23)/p-1/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +145837 InChIKey BAKYVWYMXUCYFS-RYYHSVJXSA-M Marvin 26.1 7 2026-09-18 +145839 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2O1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 +145839 InChI InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 +145839 InChIKey RVRLLYKHCMHGKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +145840 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)c(-c4c([O-])cc(O)c5c([O-])c6C(=O)C=C(C)Oc6cc45)c3cc2O1 C28H15O10 -3 Marvin 26.1 7 2026-09-18 +145840 InChI InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,31-36H,1-2H3/p-3 C28H15O10 -3 Marvin 26.1 7 2026-09-18 +145840 InChIKey GCSBLYZTGOQVPI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +145853 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1OC C12H15N5O6P -1 Marvin 26.1 7 2026-09-18 +145870 SMILE Cc1cc(O)c2C([O-])=C(O)C(=O)c3c(O)c(c(O)c1c23)C(C)(C)C=C C19H17O6 -1 Marvin 26.1 7 2026-09-18 +145870 InChI InChI=1S/C19H18O6/c1-5-19(3,4)13-14(21)9-7(2)6-8(20)10-11(9)12(15(13)22)17(24)18(25)16(10)23/h5-6,20-23,25H,1H2,2-4H3/p-1 C19H17O6 -1 Marvin 26.1 7 2026-09-18 +145870 InChIKey CVTRCJLWCGBOMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +145872 SMILE C[C@H]1Oc2c(c(O)c3C(=O)C(O)=C([O-])c4c(O)cc(C)c2c34)C1(C)C C19H17O6 -1 Marvin 26.1 7 2026-09-18 +145872 InChI InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,20-22,24H,1-4H3/p-1/t7-/m1/s1 C19H17O6 -1 Marvin 26.1 7 2026-09-18 +145872 InChIKey QQCGLXMFCOVAAG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +145873 SMILE Nc1c(ncn1[C@@H]1O[C@H]([CH-]OP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(S)=N C9H12N4O7PS -3 Marvin 26.1 7 2026-09-18 +145873 InChI InChI=1S/C9H14N4O7PS/c10-7-4(8(11)22)12-2-13(7)9-6(15)5(14)3(20-9)1-19-21(16,17)18/h1-3,5-6,9,14-15H,10H2,(H2,11,22)(H2,16,17,18)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C9H12N4O7PS -3 Marvin 26.1 7 2026-09-18 +145873 InChIKey CDTNDENQWPVIOY-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +145874 SMILE COC1=C([O-])c2c(O)cc(C)c3c4O[C@H](C)C(C)(C)c4c(O)c(C1=O)c23 C20H19O6 -1 Marvin 26.1 7 2026-09-18 +145874 InChI InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,21-23H,1-5H3/p-1/t8-/m1/s1 C20H19O6 -1 Marvin 26.1 7 2026-09-18 +145874 InChIKey VZWSSCQUCMSKLE-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +145875 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-18 +145875 InChI InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-18 +145875 InChIKey ZKRFOXLVOKTUTA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +145876 SMILE COc1c(O)c2C(=O)C=C(C)C3=C4O[C@H](C)C(C)(C)[C@@]4(O)C(=O)c(c1O)c23 C20H20O7 0 Marvin 26.1 7 2026-09-18 +145876 InChI InChI=1S/C20H20O7/c1-7-6-9(21)11-12-10(7)18-20(25,19(3,4)8(2)27-18)17(24)13(12)15(23)16(26-5)14(11)22/h6,8,22-23,25H,1-5H3/t8-,20-/m1/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 +145876 InChIKey PKJJEYCUTMFGJW-ZPWHCFADSA-N Marvin 26.1 7 2026-09-18 +145894 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +145894 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +145894 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +145902 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 +145902 InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 +145902 InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M Marvin 26.1 7 2026-09-18 +145905 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 +145905 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 +145905 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-18 +145907 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c([O-])c(O)c4)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +145907 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C23H30O7/c1-3-4-5-6-15(24)10-16(25)11-18-9-14-7-13-8-17(29-2)12-19(26)20(13)22(27)21(14)23(28)30-18/h7-8,12,15-16,18,24-27H,3-6,9-11H2,1-2H3/t15-,16-,18+/m1/s1 C23H30O7 0 Marvin 26.1 7 2026-09-18 +145922 InChIKey BORADZXTFNEYDA-NUJGCVRESA-N Marvin 26.1 7 2026-09-18 +145923 SMILE CCCCC[C@@H](O)C[C@@H](O)C[C@@H]1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)-c1c(OC)cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCC)OC(=O)c3c(O)c2c1O C46H58O14 0 Marvin 26.1 7 2026-09-18 +145923 InChI InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+/m1/s1 C46H58O14 0 Marvin 26.1 7 2026-09-18 +145923 InChIKey ZQTBMGRBMQTZNU-GJLCVQKQSA-N Marvin 26.1 7 2026-09-18 +145925 SMILE [NH3+]CC([O-])=NC(=Cc1ccccc1)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +145925 InChI InChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16)/p-1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +145925 InChIKey PRVHUDHZTISSOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +145926 SMILE [NH3+]C(=Cc1ccccc1)C([O-])=O C9H9NO2 0 Marvin 26.1 7 2026-09-18 +145926 InChI InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12) C9H9NO2 0 Marvin 26.1 7 2026-09-18 +145926 InChIKey YWIQQKOKNPPGDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +145927 SMILE OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C18H23NO7 0 Marvin 26.1 7 2026-09-18 +145927 InChI InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 C18H23NO7 0 Marvin 26.1 7 2026-09-18 +145927 InChIKey CIJFFKOICMQHCH-LHKMKVQPSA-N Marvin 26.1 7 2026-09-18 +145928 SMILE O=C1N=C(CC2=C[NH2+]c3ccccc23)C=[N]2=C1CCC2 C16H16N3O 1 Marvin 26.1 7 2026-09-18 +145928 InChI InChI=1S/C16H15N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,17H,3,6-8H2/p+1 C16H16N3O 1 Marvin 26.1 7 2026-09-18 +145928 InChIKey FWQUFPSRHRHXPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +145929 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Br)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +145929 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +145929 InChIKey VLIVGPAAISBPTR-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145930 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)c(Cl)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +145930 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +145930 InChIKey HGDDRCCRXJDDLU-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +145931 SMILE C[C@H]1C=CC2=C[C@@H](O)C[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O5 0 Marvin 26.1 7 2026-09-18 +145931 InChI InChI=1S/C18H26O5/c1-10-2-3-11-6-12(19)8-16(21)18(11)15(10)5-4-14-7-13(20)9-17(22)23-14/h2-3,6,10,12-16,18-21H,4-5,7-9H2,1H3/t10-,12+,13+,14+,15-,16-,18-/m0/s1 C18H26O5 0 Marvin 26.1 7 2026-09-18 +145931 InChIKey FFTQUPQRPRHNQZ-CGDZNSRRSA-N Marvin 26.1 7 2026-09-18 +145932 SMILE CC[C@H](C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +145932 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +145932 InChIKey WLAMNBDJUVNPJU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +145933 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C23H34O6 0 Marvin 26.1 7 2026-09-18 +145933 InChI InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H34O6 0 Marvin 26.1 7 2026-09-18 +145933 InChIKey OQARDMYXSOFTLN-PZAWKZKUSA-N Marvin 26.1 7 2026-09-18 +145934 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C24H42NO13 -1 Marvin 26.1 7 2026-09-18 +145934 InChI InChI=1S/C24H43NO13/c1-13(28)25-17-19(31)22(38-24-21(33)20(32)18(30)14(11-26)36-24)15(12-27)37-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/p-1/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1 C24H42NO13 -1 Marvin 26.1 7 2026-09-18 +145934 InChIKey GHFINFLCQVDPOQ-CYABAIRNSA-M Marvin 26.1 7 2026-09-18 +145935 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145935 InChI InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)48-27-19(31-15(2)34)28(43-11-9-7-5-4-6-8-10-18(35)42-3)46-17(13-33)26(27)47-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145935 InChIKey WACAMKYYEIIMEH-JAXMHQHXSA-M Marvin 26.1 7 2026-09-18 +145936 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145936 InChI InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)45-30(27)47-26-17(13-33)46-28(19(22(26)38)31-15(2)34)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145936 InChIKey RFCJRSPWDJBDOC-JZBPMIOASA-M Marvin 26.1 7 2026-09-18 +145937 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H]1O C25H39N2O19 -3 Marvin 26.1 7 2026-09-18 +145937 InChI InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/p-3/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1 C25H39N2O19 -3 Marvin 26.1 7 2026-09-18 +145937 InChIKey GVXWGQLSDZJHFY-DIZWBPKDSA-K Marvin 26.1 7 2026-09-18 +145938 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C31H49N2O23 -3 Marvin 26.1 7 2026-09-18 +145938 InChI InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/p-3/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1 C31H49N2O23 -3 Marvin 26.1 7 2026-09-18 +145938 InChIKey NIGUVXFURDGQKZ-KRAHZTDDSA-K Marvin 26.1 7 2026-09-18 +145939 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 +145939 InChI InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-26(47)20(14-39)54-33(28(31)49)56-29-21(15-40)55-32(24(27(29)48)37-17(2)42)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/p-3/t18-,19+,20+,21+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35-/m0/s1 C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 +145939 InChIKey UFGHTQQNLWEXOD-SAPHIERISA-K Marvin 26.1 7 2026-09-18 +145940 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 +145940 InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)66-35-26(43-19(3)48)37(61-12-10-8-6-5-7-9-11-24(51)60-4)64-23(16-46)33(35)65-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-3/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 +145940 InChIKey RKTUZGOSPRTQQA-KYXCDNDQSA-K Marvin 26.1 7 2026-09-18 +145941 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 +145941 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +145941 InChIKey IHCCUGWTVWSKGF-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 +145942 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 +145942 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25?,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +145942 InChIKey JOBRDKSINVPTQA-FBPXSBKWSA-N Marvin 26.1 7 2026-09-18 +145943 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)C3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 +145943 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22?,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 +145943 InChIKey FXBZYWGMTFSORP-DWAJTJKJSA-M Marvin 26.1 7 2026-09-18 +145946 SMILE CC(C)C[C@@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-18 +145946 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-18 +145946 InChIKey WXNXCEHXYPACJF-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +145950 SMILE COc1cc(OC)c2c([O-])c3C(=O)C=C(C)Oc3c(-c3c4OC(C)=CC(=O)c4c([O-])c4c(OC)cc(OC)cc34)c2c1 C32H24O10 -2 Marvin 26.1 7 2026-09-18 +145950 InChI InChI=1S/C32H26O10/c1-13-7-19(33)27-29(35)23-17(9-15(37-3)11-21(23)39-5)25(31(27)41-13)26-18-10-16(38-4)12-22(40-6)24(18)30(36)28-20(34)8-14(2)42-32(26)28/h7-12,35-36H,1-6H3/p-2 C32H24O10 -2 Marvin 26.1 7 2026-09-18 +145950 InChIKey MBDIPBHBEVOYQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +145976 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C24H42NO13 -1 Marvin 26.1 7 2026-09-18 +145976 InChI InChI=1S/C24H43NO13/c1-13(28)25-17-22(38-24-21(33)20(32)18(30)14(11-26)37-24)19(31)15(12-27)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/p-1/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1 C24H42NO13 -1 Marvin 26.1 7 2026-09-18 +145976 InChIKey QCWPROARBPOGDI-CYABAIRNSA-M Marvin 26.1 7 2026-09-18 +145977 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145977 InChI InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)47-26-17(13-33)46-28(43-11-9-7-5-4-6-8-10-18(35)42-3)19(31-15(2)34)27(26)48-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145977 InChIKey RAWIMSUPKCBBKH-JAXMHQHXSA-M Marvin 26.1 7 2026-09-18 +145978 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145978 InChI InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)46-30(27)47-26-19(31-15(2)34)28(45-17(13-33)22(26)38)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 +145978 InChIKey QEZKYNPMOCSVNG-JZBPMIOASA-M Marvin 26.1 7 2026-09-18 +145980 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C36H62NO21 -1 Marvin 26.1 7 2026-09-18 +145980 InChI InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)56-30-19(14-39)55-33(51-12-10-8-6-5-7-9-11-20(41)50-4)21(37-17(3)40)31(30)57-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/p-1/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 C36H62NO21 -1 Marvin 26.1 7 2026-09-18 +145980 InChIKey SPMVUZNAHMSIDA-VQIHNLMTSA-M Marvin 26.1 7 2026-09-18 +145984 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 +145984 InChI InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-27(48)21(15-40)55-33(28(31)49)56-29-24(37-17(2)42)32(54-20(14-39)26(29)47)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/p-3/t18-,19+,20+,21+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,35-/m0/s1 C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 +145984 InChIKey SHEDRPLGXZDJOE-VIXPEKPXSA-K Marvin 26.1 7 2026-09-18 +145985 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 +145985 InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)65-33-23(16-46)64-37(61-12-10-8-6-5-7-9-11-24(51)60-4)26(43-19(3)48)35(33)66-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-3/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 +145985 InChIKey MRVHODPGJNSPTI-KYXCDNDQSA-K Marvin 26.1 7 2026-09-18 +145986 SMILE C[C@@H](OC(C)=O)[C@@H]1c2cc3cccc(O)c3c(O)c2C(=O)C[C@]1(C)O C19H20O6 0 Marvin 26.1 7 2026-09-18 +145986 InChI InChI=1S/C19H20O6/c1-9(25-10(2)20)17-12-7-11-5-4-6-13(21)15(11)18(23)16(12)14(22)8-19(17,3)24/h4-7,9,17,21,23-24H,8H2,1-3H3/t9-,17-,19+/m1/s1 C19H20O6 0 Marvin 26.1 7 2026-09-18 +145986 InChIKey ITWYRVHXDMFLBT-BJBLRFPOSA-N Marvin 26.1 7 2026-09-18 +145989 SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-18 +145989 InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-18 +145989 InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-18 +145991 SMILE COC1=CC(=O)Oc2cc(O)cc(C)c12 C11H10O4 0 Marvin 26.1 7 2026-09-18 +145991 InChI InChI=1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3 C11H10O4 0 Marvin 26.1 7 2026-09-18 +145991 InChIKey UMLNUFLSRYJZFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +145992 SMILE COC1=CC(=O)Oc2c1c(C)cc(O)c2-c1c([O-])cc(C)c2C(OC)=CC(=O)Oc12 C22H17O8 -1 Marvin 26.1 7 2026-09-18 +145992 InChI InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3/p-1 C22H17O8 -1 Marvin 26.1 7 2026-09-18 +145992 InChIKey SSGXAFNGBRRLQM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +145993 SMILE COC1=CC(=O)Oc2c1c(C)cc(O)c2-c1c(C)c2C(OC)=CC(=O)Oc2cc1[O-] C22H17O8 -1 Marvin 26.1 7 2026-09-18 +145993 InChI InChI=1S/C22H18O8/c1-9-5-11(23)21(22-18(9)13(27-3)7-17(26)30-22)19-10(2)20-14(28-4)8-16(25)29-15(20)6-12(19)24/h5-8,23-24H,1-4H3/p-1 C22H17O8 -1 Marvin 26.1 7 2026-09-18 +145993 InChIKey PRMZXICFBUXBCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +146001 SMILE COc1cc(OC)c2c([O-])c3C(=O)C=C(C)Oc3c(-c3c(OC)cc4cc5OC(C)=CC(=O)c5c([O-])c4c3OC)c2c1 C32H24O10 -2 Marvin 26.1 7 2026-09-18 +146001 InChI InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3/p-2 C32H24O10 -2 Marvin 26.1 7 2026-09-18 +146001 InChIKey QAHRSPAZSGMZMT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +146003 SMILE C[C@@H](OC(C)=O)[C@@H]1c2cc3ccc(c(O)c3c(O)c2C(=O)C[C@]1(C)O)-c1ccc2cc3[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC(=O)c3c(O)c2c1O C38H38O12 0 Marvin 26.1 7 2026-09-18 +146003 InChI InChI=1S/C38H38O12/c1-15(49-17(3)39)31-23-11-19-7-9-21(33(43)27(19)35(45)29(23)25(41)13-37(31,5)47)22-10-8-20-12-24-30(36(46)28(20)34(22)44)26(42)14-38(6,48)32(24)16(2)50-18(4)40/h7-12,15-16,31-32,43-48H,13-14H2,1-6H3/t15-,16-,31-,32-,37+,38+/m1/s1 C38H38O12 0 Marvin 26.1 7 2026-09-18 +146003 InChIKey UYEWMDUNNUBCMC-WJUADSEPSA-N Marvin 26.1 7 2026-09-18 +146004 SMILE COc1cc(O)c2c(O)c3C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCCO)Cc3cc2c1 C23H30O8 0 Marvin 26.1 7 2026-09-18 +146004 InChI InChI=1S/C23H30O8/c1-30-17-8-13-7-14-9-18(11-16(26)10-15(25)5-3-2-4-6-24)31-23(29)21(14)22(28)20(13)19(27)12-17/h7-8,12,15-16,18,24-28H,2-6,9-11H2,1H3/t15-,16-,18+/m1/s1 C23H30O8 0 Marvin 26.1 7 2026-09-18 +146004 InChIKey YHQGYEAIRQPZFF-NUJGCVRESA-N Marvin 26.1 7 2026-09-18 +146005 SMILE COc1cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC(=O)c3c(O)c2c1O C46H58O16 0 Marvin 26.1 7 2026-09-18 +146005 InChI InChI=1S/C46H58O16/c1-59-33-17-25-13-23-15-31(21-29(51)19-27(49)9-5-3-7-11-47)61-45(57)37(23)41(53)35(25)43(55)39(33)40-34(60-2)18-26-14-24-16-32(22-30(52)20-28(50)10-6-4-8-12-48)62-46(58)38(24)42(54)36(26)44(40)56/h13-14,17-18,27-32,47-56H,3-12,15-16,19-22H2,1-2H3/t27-,28-,29-,30-,31+,32+/m1/s1 C46H58O16 0 Marvin 26.1 7 2026-09-18 +146005 InChIKey CWJCSQVZVOXGSH-GJLCVQKQSA-N Marvin 26.1 7 2026-09-18 +146007 SMILE COC(=O)C[C@@H]1Cc2cc3c(c(OC)cc(O)c3c(O)c2C(=O)O1)-c1c(OC)cc(O)c2c(O)c3C(=O)O[C@H](CC(=O)OC)Cc3cc12 C34H30O14 0 Marvin 26.1 7 2026-09-18 +146007 InChI InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1 C34H30O14 0 Marvin 26.1 7 2026-09-18 +146007 InChIKey GMCZVCXZGZGZPX-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 +146008 SMILE COC(=O)C[C@@H]1Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1 C17H16O7 0 Marvin 26.1 7 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InChI InChI=1S/C17H16O6/c1-8(18)3-12-6-10-4-9-5-11(22-2)7-13(19)14(9)16(20)15(10)17(21)23-12/h4-5,7,12,19-20H,3,6H2,1-2H3/t12-/m1/s1 C17H16O6 0 Marvin 26.1 7 2026-09-18 +146011 InChIKey IAKUBBVEJZWVIH-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +146012 SMILE COC(=O)CC1=Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1 C17H14O7 0 Marvin 26.1 7 2026-09-18 +146012 InChI InChI=1S/C17H14O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-6,18,20H,7H2,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 +146012 InChIKey MPGOVJDYMMGUQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +146018 SMILE CC1=Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)O1 C14H10O5 0 Marvin 26.1 7 2026-09-18 +146018 InChI InChI=1S/C14H10O5/c1-6-2-7-3-8-4-9(15)5-10(16)11(8)13(17)12(7)14(18)19-6/h2-5,15-17H,1H3 C14H10O5 0 Marvin 26.1 7 2026-09-18 +146018 InChIKey CHFXJVIAQRGNOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +146020 SMILE COc1cc(O)c2c(O)c(O)c(CC(C)=O)cc2c1 C14H14O5 0 Marvin 26.1 7 2026-09-18 +146020 InChI 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C11H14N3O5 -1 Marvin 26.1 7 2026-09-18 +146133 InChIKey RWYFZABPLDFELM-QXFUBDJGSA-M Marvin 26.1 7 2026-09-18 +146134 SMILE CC([O-])=[NH+]c1ccnc(O)n1 C6H7N3O2 0 Marvin 26.1 7 2026-09-18 +146134 InChI InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N3O2 0 Marvin 26.1 7 2026-09-18 +146134 InChIKey IJCKBIINTQEGLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +146135 SMILE C[N+](C)(C)[C@@H]([*])C([*])=O C5H10NO 1 Marvin 26.1 7 2026-09-18 +146140 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 +146140 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +146140 InChIKey DWEXIFLNCXYYAA-AQTSNUJDSA-N Marvin 26.1 7 2026-09-18 +146141 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OC(O)CCO)[C@H](O)C1=C C30H50O6 0 Marvin 26.1 7 2026-09-18 +146141 InChI InChI=1S/C30H50O6/c1-19(8-6-15-29(3,4)35)23-12-13-24-21(9-7-16-30(23,24)5)10-11-22-18-25(32)28(27(34)20(22)2)36-26(33)14-17-31/h10-11,19,23-28,31-35H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26?,27-,28-,30-/m1/s1 C30H50O6 0 Marvin 26.1 7 2026-09-18 +146141 InChIKey GZDPNQKGISMNTG-RCDUEGHXSA-N Marvin 26.1 7 2026-09-18 +146152 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C([O-])=O)c1O C23H31O4 -1 Marvin 26.1 7 2026-09-18 +146152 InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/p-1/b16-10+,17-12+ C23H31O4 -1 Marvin 26.1 7 2026-09-18 +146152 InChIKey QPIZDZGIXDKCRC-JTCWOHKRSA-M Marvin 26.1 7 2026-09-18 +146153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C=O)c1O C23H32O3 0 Marvin 26.1 7 2026-09-18 +146153 InChI InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ C23H32O3 0 Marvin 26.1 7 2026-09-18 +146153 InChIKey QAPOXOGEDXIOHD-VZRGJMDUSA-N Marvin 26.1 7 2026-09-18 +146154 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO3 -1 Marvin 26.1 7 2026-09-18 +146154 InChI InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/p-1/b16-10+,17-12+ C23H30ClO3 -1 Marvin 26.1 7 2026-09-18 +146154 InChIKey MHWOMRMBQGSTFS-JTCWOHKRSA-M Marvin 26.1 7 2026-09-18 +146155 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 +146155 InChI InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/p-1/b14-9+,15-8+/t19-/m0/s1 C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 +146155 InChIKey LMVCGMIGVKSDEQ-LHDPSMIPSA-M Marvin 26.1 7 2026-09-18 +146156 SMILE C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\C(C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 +146156 InChI InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/p-1/b13-6+/t14-,16+,23+/m1/s1 C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 +146156 InChIKey IJEHYEVNWOYGMS-WGUBEYSISA-M Marvin 26.1 7 2026-09-18 +146157 SMILE C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)\C=C\C(\C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H28ClO4 -1 Marvin 26.1 7 2026-09-18 +146157 InChI InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/p-1/b11-10+,13-6+/t14-,16+,23+/m1/s1 C23H28ClO4 -1 Marvin 26.1 7 2026-09-18 +146157 InChIKey SETVRSKZJJWOPA-FLDGXQSCSA-M Marvin 26.1 7 2026-09-18 +146158 SMILE C\C(CC\C=C(/C)[C@@H](O)C[C@@H]1OC1(C)C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 +146158 InChI InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18(26)11-19-23(4,5)29-19)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1 C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 +146158 InChIKey DQMDYVQTDVZQLV-UZFWGDPLSA-M Marvin 26.1 7 2026-09-18 +146159 SMILE C\C(CC\C=C(/C)[C@@H]1C[C@H](O)C(C)(C)O1)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 +146159 InChI InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1 C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 +146159 InChIKey YHXSUSPTGLHIRR-UZFWGDPLSA-M Marvin 26.1 7 2026-09-18 +146160 SMILE C\C(CC\C=C(/C)[C@@H]1CC(=O)C(C)(C)O1)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H28ClO5 -1 Marvin 26.1 7 2026-09-18 +146160 InChI InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-/m0/s1 C23H28ClO5 -1 Marvin 26.1 7 2026-09-18 +146160 InChIKey VGYPZLGWVQQOST-JUERRSSISA-M Marvin 26.1 7 2026-09-18 +146162 SMILE CCCCCC\C=C/CCCCCCCC(O)=N C16H31NO 0 Marvin 26.1 7 2026-09-18 +146162 InChI InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7- C16H31NO 0 Marvin 26.1 7 2026-09-18 +146162 InChIKey YRPQTVNCCVPGFA-FPLPWBNLSA-N Marvin 26.1 7 2026-09-18 +146163 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=N C20H35NO 0 Marvin 26.1 7 2026-09-18 +146163 InChI InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12- C20H35NO 0 Marvin 26.1 7 2026-09-18 +146163 InChIKey FEEKQVCOKHTLSP-QNEBEIHSSA-N Marvin 26.1 7 2026-09-18 +146164 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=N C20H35NO 0 Marvin 26.1 7 2026-09-18 +146164 InChI InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H2,21,22)/b4-3-,7-6-,10-9- C20H35NO 0 Marvin 26.1 7 2026-09-18 +146164 InChIKey BWADZBIKQNRUPR-PDBXOOCHSA-N Marvin 26.1 7 2026-09-18 +146165 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=N C20H37NO 0 Marvin 26.1 7 2026-09-18 +146165 InChI InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,21,22)/b7-6-,10-9- C20H37NO 0 Marvin 26.1 7 2026-09-18 +146165 InChIKey NAVGEXCVGUBSOQ-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 +146166 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=N C24H47NO 0 Marvin 26.1 7 2026-09-18 +146166 InChI InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H2,25,26)/b10-9- C24H47NO 0 Marvin 26.1 7 2026-09-18 +146166 InChIKey FXUDPARCGRIVON-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +146167 SMILE CCCCCCCC\C=C/CCCCCCCCCC(O)=N C20H39NO 0 Marvin 26.1 7 2026-09-18 +146167 InChI InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9- C20H39NO 0 Marvin 26.1 7 2026-09-18 +146167 InChIKey LBHQTVBKPMHICN-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +146168 SMILE CCCCCCCCCCC\C=C/CCCCC(O)=N C18H35NO 0 Marvin 26.1 7 2026-09-18 +146168 InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H2,19,20)/b13-12- C18H35NO 0 Marvin 26.1 7 2026-09-18 +146168 InChIKey AWIZWICJDMFGHV-SEYXRHQNSA-N Marvin 26.1 7 2026-09-18 +146172 SMILE Cc1c(C)c(C([O-])=O)c(O)cc1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +146172 InChI InChI=1S/C9H10O4/c1-4-5(2)8(9(12)13)7(11)3-6(4)10/h3,10-11H,1-2H3,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +146172 InChIKey GIBRZOCMRFRCOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +146173 SMILE Cc1c(C)c(C=O)c(O)cc1O C9H10O3 0 Marvin 26.1 7 2026-09-18 +146173 InChI InChI=1S/C9H10O3/c1-5-6(2)8(11)3-9(12)7(5)4-10/h3-4,11-12H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 +146173 InChIKey LQIYIUJTJNQJTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +146184 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)[C@H]1O C20H26N8O9S -2 Marvin 26.1 7 2026-09-18 +146184 InChI InChI=1S/C20H28N8O9S/c21-8(20(35)36)1-2-11(29)27-9(18(34)23-3-12(30)31)4-38-5-10-14(32)15(33)19(37-10)28-7-26-13-16(22)24-6-25-17(13)28/h6-10,14-15,19,32-33H,1-5,21H2,(H,23,34)(H,27,29)(H,30,31)(H,35,36)(H2,22,24,25)/p-2/t8-,9-,10+,14+,15+,19+/m0/s1 C20H26N8O9S -2 Marvin 26.1 7 2026-09-18 +146184 InChIKey YNFYTDQKNCDEAH-WFFDEMFDSA-L Marvin 26.1 7 2026-09-18 +146186 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)=NCCO C24H49NO2 0 Marvin 26.1 7 2026-09-18 +146186 InChI InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27) C24H49NO2 0 Marvin 26.1 7 2026-09-18 +146186 InChIKey XHFWUECSNJWBJU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +146187 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=NCCO C26H51NO2 0 Marvin 26.1 7 2026-09-18 +146187 InChI InChI=1S/C26H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)27-24-25-28/h9-10,28H,2-8,11-25H2,1H3,(H,27,29)/b10-9- C26H51NO2 0 Marvin 26.1 7 2026-09-18 +146187 InChIKey LISKWSFNVJTQKH-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +146191 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCS([O-])(=O)=O C20H37NO4S -2 Marvin 26.1 7 2026-09-18 +146191 InChI InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/p-2/b10-9- C20H37NO4S -2 Marvin 26.1 7 2026-09-18 +146191 InChIKey KOGRJTUIKPMZEJ-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +146196 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C24H47NO4S -2 Marvin 26.1 7 2026-09-18 +146196 InChI InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)/p-2 C24H47NO4S -2 Marvin 26.1 7 2026-09-18 +146196 InChIKey SAIMYQVCHHQQMU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +146197 SMILE CCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C25H49NO4S -2 Marvin 26.1 7 2026-09-18 +146197 InChI InChI=1S/C25H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24-31(28,29)30/h2-24H2,1H3,(H,26,27)(H,28,29,30)/p-2 C25H49NO4S -2 Marvin 26.1 7 2026-09-18 +146197 InChIKey NNEJCMAQXBYQCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +146198 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C26H49NO4S -2 Marvin 26.1 7 2026-09-18 +146198 InChI InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/p-2/b10-9- C26H49NO4S -2 Marvin 26.1 7 2026-09-18 +146198 InChIKey QIEYQUYASMRRHE-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +146199 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7S2 0 Marvin 26.1 7 2026-09-18 +146202 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +146202 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +146202 InChIKey QHTNQHCVKNUPEI-BKUXIBRWSA-I Marvin 26.1 7 2026-09-18 +146203 SMILE CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +146203 InChI InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t20-,23-,26-,27-,28+,32-/m1/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +146203 InChIKey ZWOQHSZKILPKKA-NGSKWOHTSA-I Marvin 26.1 7 2026-09-18 +146204 SMILE CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +146204 InChI InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t20-,23+,26+,27+,28-,32+/m0/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +146204 InChIKey ZWOQHSZKILPKKA-MIXAKNBRSA-I Marvin 26.1 7 2026-09-18 +146208 SMILE COc1cc2c(C[NH+]3CC[C@@]22CCC(=O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +146208 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +146208 InChIKey PYHUCQARENXJND-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +146209 SMILE COc1cc2c(C[NH+]3CC[C@]22CCC(=O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +146209 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +146209 InChIKey PYHUCQARENXJND-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 +146216 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1O C17H16O7 0 Marvin 26.1 7 2026-09-18 +146216 InChI InChI=1S/C17H16O7/c1-7(18)5-17(24)6-9-2-8-3-10(19)4-11(20)12(8)14(21)13(9)15(22)16(17)23/h2-4,16,19-21,23-24H,5-6H2,1H3 C17H16O7 0 Marvin 26.1 7 2026-09-18 +146216 InChIKey HHMCVNYEPCHWIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +146217 SMILE COc1cc(O)c2c(O)c3C(=O)C4(O)C(=O)C(C(C)=O)=C([O-])CC4(O)Cc3cc2c1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +146217 InChI InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3/p-1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +146217 InChIKey CHBGBJNXHMNLOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +146218 SMILE CC(=O)C1=C([O-])CC2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(O)C1=O C20H15O9 -1 Marvin 26.1 7 2026-09-18 +146218 InChI InChI=1S/C20H16O9/c1-7(21)13-12(24)6-19(28)5-9-2-8-3-10(22)4-11(23)14(8)16(25)15(9)18(27)20(19,29)17(13)26/h2-4,22-25,28-29H,5-6H2,1H3/p-1 C20H15O9 -1 Marvin 26.1 7 2026-09-18 +146218 InChIKey QUQTYIYOYNVOJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +146234 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O10P -1 Marvin 26.1 7 2026-09-18 +146254 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O6 0 Marvin 26.1 7 2026-09-18 +146254 InChI InChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+ C23H38O6 0 Marvin 26.1 7 2026-09-18 +146254 InChIKey DRKQAMJEQFTELM-VXBMJZGYSA-N Marvin 26.1 7 2026-09-18 +146260 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 +146260 InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 +146260 InChIKey UNFWWIHTNXNPBV-WXKVUWSESA-O Marvin 26.1 7 2026-09-18 +146261 SMILE C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 +146261 InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 +146261 InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-O Marvin 26.1 7 2026-09-18 +146262 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +146262 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +146262 InChIKey WTARMSKPYZJSQR-ZJVZNLSDSA-P Marvin 26.1 7 2026-09-18 +146277 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC C43H78NO9P 0 Marvin 26.1 7 2026-09-18 +146277 InChI InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,45H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1 C43H78NO9P 0 Marvin 26.1 7 2026-09-18 +146277 InChIKey ICSHQSNRXGUFHT-LWZJHDPASA-N Marvin 26.1 7 2026-09-18 +146282 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C43H78NO10P 0 Marvin 26.1 7 2026-09-18 +146282 InChI InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(45)50-38-41(39-52-55(48,49)51-37-36-44)53-43(46)35-31-27-24-21-18-15-16-19-22-25-29-33-40(54-47)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,47H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1 C43H78NO10P 0 Marvin 26.1 7 2026-09-18 +146282 InChIKey ILISYDMFRZNALR-LWZJHDPASA-N Marvin 26.1 7 2026-09-18 +146283 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C46H84NO10P 0 Marvin 26.1 7 2026-09-18 +146283 InChI InChI=1S/C46H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-45(48)53-41-44(42-55-58(51,52)54-40-39-47(3,4)5)56-46(49)38-34-30-27-24-21-18-19-22-25-28-32-36-43(57-50)35-31-9-7-2/h18-19,24-25,27-28,32,36,43-44H,6-17,20-23,26,29-31,33-35,37-42H2,1-5H3,(H-,50,51,52)/b19-18-,27-24-,28-25-,36-32+/t43?,44-/m1/s1 C46H84NO10P 0 Marvin 26.1 7 2026-09-18 +146283 InChIKey VZVJELKWXFHACO-XVQSNERZSA-N Marvin 26.1 7 2026-09-18 +146284 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C47H82O15P -1 Marvin 26.1 7 2026-09-18 +146284 InChI InChI=1S/C47H83O15P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(48)58-36-39(37-59-63(56,57)62-47-45(53)43(51)42(50)44(52)46(47)54)60-41(49)35-31-27-24-21-18-15-16-19-22-25-29-33-38(61-55)32-28-6-4-2/h15-16,21-22,24-25,29,33,38-39,42-47,50-55H,3-14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H,56,57)/p-1/b16-15-,24-21-,25-22-,33-29+/t38?,39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H82O15P -1 Marvin 26.1 7 2026-09-18 +146284 InChIKey GQSFRVKLQCAIJY-QVTLSPDWSA-M Marvin 26.1 7 2026-09-18 +146285 SMILE CCCCCC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O15P -1 Marvin 26.1 7 2026-09-18 +146286 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H49O13P -1 Marvin 26.1 7 2026-09-18 +146287 SMILE CCCCCC(OO)\C=C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H49O15P -1 Marvin 26.1 7 2026-09-18 +146288 SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +146288 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +146288 InChIKey QQUFCXFFOZDXLA-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 +146289 SMILE CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +146289 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +146289 InChIKey LIYCOTUUWOESJK-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 +146291 SMILE CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +146291 InChI InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +146291 InChIKey PCGWZQXAGFGRTQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-18 +146292 SMILE CCCCCC(OO)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +146292 InChI InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+ C20H33O4 -1 Marvin 26.1 7 2026-09-18 +146292 InChIKey IUXBNSNRPLXHER-RHDCIPCHSA-M Marvin 26.1 7 2026-09-18 +146293 SMILE CCCCC\C=C/C=C/C(CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +146293 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+ C18H31O4 -1 Marvin 26.1 7 2026-09-18 +146293 InChIKey JGUNZIWGNMQSBM-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 +146372 SMILE Cc1cc(O)c(C)c(O)c1C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +146372 InChI InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +146372 InChIKey VHNLJRRECIZZPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +14649 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 +14649 InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 +14649 InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-18 +146758 SMILE OC[C@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +146758 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +146758 InChIKey HMFHBZSHGGEWLO-IOVATXLUSA-N Marvin 26.1 7 2026-09-18 +146780 SMILE CCCC(C)(S)CCO 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Marvin 26.1 7 2026-09-18 +147286 InChIKey VDXLUNDMVKSKHO-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +147287 SMILE O[C@H]1[C@@H](O)[C@H](NC(=N)CN=C[O-])O[C@@H]1COP([O-])([O-])=O C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 +147287 InChI InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 +147287 InChIKey PMCOGCVKOAOZQM-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +147288 SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +147291 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 +147291 InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 +147291 InChIKey LPYHVHPIAQUIOP-PRYGPKJJSA-L Marvin 26.1 7 2026-09-18 +147292 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C(O)O C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 +147292 InChI InChI=1S/C49H60N4O7.Fe/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37;/h9,13,15,17,23-26,44,49,51,53-54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58);/q;+2/p-2/b28-15+,29-17+,36-23-,37-24-,38-25-,39-23-,40-26-,41-26-,42-24-,43-25-;/t44-;/m0./s1 C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 +147292 InChIKey CTAHAJIUEXOQNA-JEZRNDINSA-L Marvin 26.1 7 2026-09-18 +147293 SMILE C[*]C(O)=O C2H4O2 0 Marvin 26.1 7 2026-09-18 +147296 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O C23H46O4 0 Marvin 26.1 7 2026-09-18 +147296 InChI InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h23-24H,3-21H2,1-2H3/t23-/m0/s1 C23H46O4 0 Marvin 26.1 7 2026-09-18 +147296 InChIKey HUQABGDIJUXLRG-QHCPKHFHSA-N Marvin 26.1 7 2026-09-18 +147298 SMILE ClC1=CC(=O)C=C(Cl)C1=O C6H2Cl2O2 0 Marvin 26.1 7 2026-09-18 +147298 InChI InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H C6H2Cl2O2 0 Marvin 26.1 7 2026-09-18 +147298 InChIKey JCARTGJGWCGSSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +147300 SMILE [O-]C1=CC(=O)C=C(Cl)C1=O C6H2ClO3 -1 Marvin 26.1 7 2026-09-18 +147300 InChI InChI=1S/C6H3ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9H/p-1 C6H2ClO3 -1 Marvin 26.1 7 2026-09-18 +147300 InChIKey IRXYWXQHJBMURT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +147301 SMILE Oc1cc(Cl)c(O)nc1Cl C5H3Cl2NO2 0 Marvin 26.1 7 2026-09-18 +147301 InChI InChI=1S/C5H3Cl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1,9H,(H,8,10) C5H3Cl2NO2 0 Marvin 26.1 7 2026-09-18 +147301 InChIKey NMDKZMIQHHSAFC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +147306 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 +147306 InChI InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H6,14,16,17,22,23,24,25,26,27,28)/p-4/t4-,5-,7-,8-,11-/m1/s1 C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 +147306 InChIKey YRCFOJPFIGNLJL-QWEIRQIHSA-J Marvin 26.1 7 2026-09-18 +147308 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C63H98O6 0 Marvin 26.1 7 2026-09-18 +147308 InChI InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,60H,4-15,22-24,31-33,40-42,49-59H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45- C63H98O6 0 Marvin 26.1 7 2026-09-18 +147308 InChIKey HYVJNYYVNIYMDK-QSEXIABDSA-N Marvin 26.1 7 2026-09-18 +147309 SMILE [*]OC[C@H](CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +147310 SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +147311 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C69H98O6 0 Marvin 26.1 7 2026-09-18 +147311 InChI InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54- C69H98O6 0 Marvin 26.1 7 2026-09-18 +147311 InChIKey SOFMPBOQLPVEQZ-LBUXZKOBSA-N Marvin 26.1 7 2026-09-18 +147312 SMILE O[C@H](COP([O-])(=O)OC[C@@H](O)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 +147312 InChI InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-2/t12-,13+,14+,15-/m0/s1 C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 +147312 InChIKey CUCMDBOJWHZARG-YJNKXOJESA-L Marvin 26.1 7 2026-09-18 +147320 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C40H66O 0 Marvin 26.1 7 2026-09-18 +147320 InChI InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H66O 0 Marvin 26.1 7 2026-09-18 +147320 InChIKey BZORESSIXXHLNB-DJMILUHSSA-N Marvin 26.1 7 2026-09-18 +147321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C30H50O 0 Marvin 26.1 7 2026-09-18 +147321 InChI InChI=1S/C30H50O/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-31/h13,15,17,19,21,23,31H,8-12,14,16,18,20,22,24H2,1-7H3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H50O 0 Marvin 26.1 7 2026-09-18 +147321 InChIKey RXILURRBPAWICG-MMSZMYIBSA-N Marvin 26.1 7 2026-09-18 +147322 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C40H65O4P -2 Marvin 26.1 7 2026-09-18 +147322 InChI InChI=1S/C40H67O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H2,41,42,43)/p-2/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O4P -2 Marvin 26.1 7 2026-09-18 +147322 InChIKey KVTNIWHEHVWGJC-DJMILUHSSA-L Marvin 26.1 7 2026-09-18 +147323 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C30H49O4P -2 Marvin 26.1 7 2026-09-18 +147323 InChI InChI=1S/C30H51O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H2,31,32,33)/p-2/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O4P -2 Marvin 26.1 7 2026-09-18 +147323 InChIKey YTOYOTOIGWLULD-MMSZMYIBSA-L Marvin 26.1 7 2026-09-18 +147330 SMILE Oc1cccc(c1O)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 +147330 InChI InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-18 +147330 InChIKey AIEZFWSIZQLXEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +147340 SMILE OO[C@H]([*])C([O-])=O C2H2O4 -1 Marvin 26.1 7 2026-09-18 +147341 SMILE C\C=C(/C)C1=C(C)C(O)=C(C)C(=O)O1 C11H14O3 0 Marvin 26.1 7 2026-09-18 +147341 InChI InChI=1S/C11H14O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,12H,1-4H3/b6-5+ C11H14O3 0 Marvin 26.1 7 2026-09-18 +147341 InChIKey FBHONFXHWOMMPP-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +147350 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 +147350 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 +147350 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-18 +147351 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 +147351 InChI InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/p-6/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 +147351 InChIKey LJXGOQOPNPFXFT-JWRYNVNRSA-H Marvin 26.1 7 2026-09-18 +147352 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=O C35H50N10O9 -2 Marvin 26.1 7 2026-09-18 +147352 InChI InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/p-2/t22-,23-,24-,25-,26-,27-/m0/s1 C35H50N10O9 -2 Marvin 26.1 7 2026-09-18 +147352 InChIKey CRROPKNGCGVIOG-QCOJBMJGSA-L Marvin 26.1 7 2026-09-18 +147362 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C78H110N21O20 -11 Marvin 26.1 7 2026-09-18 +147362 InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/p-11/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1 C78H110N21O20 -11 Marvin 26.1 7 2026-09-18 +147362 InChIKey PCJGZPGTCUMMOT-ISULXFBGSA-C Marvin 26.1 7 2026-09-18 +147363 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C72H100N20O19 -10 Marvin 26.1 7 2026-09-18 +147363 InChI InChI=1S/C72H110N20O19/c1-5-39(4)58(70(110)111)90-65(105)51(36-41-19-23-43(94)24-20-41)89-67(107)54-16-11-33-92(54)69(109)48(14-9-31-80-72(77)78)84-59(99)44(13-8-30-79-71(75)76)83-66(106)53-15-10-32-91(53)68(108)47(12-6-7-29-73)85-64(104)52(37-55(74)95)88-61(101)46(26-28-57(97)98)82-63(103)50(35-40-17-21-42(93)22-18-40)87-62(102)49(34-38(2)3)86-60(100)45-25-27-56(96)81-45/h17-24,38-39,44-54,58,93-94H,5-16,25-37,73H2,1-4H3,(H2,74,95)(H,81,96)(H,82,103)(H,83,106)(H,84,99)(H,85,104)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,105)(H,97,98)(H,110,111)(H4,75,76,79)(H4,77,78,80)/p-10/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1 C72H100N20O19 -10 Marvin 26.1 7 2026-09-18 +147363 InChIKey DJENXOAWLQVFNU-IWCUNIDFSA-D Marvin 26.1 7 2026-09-18 +147364 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C56H80N17O11 -5 Marvin 26.1 7 2026-09-18 +147364 InChI InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/p-5/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C56H80N17O11 -5 Marvin 26.1 7 2026-09-18 +147364 InChIKey PANUJGMSOSQAAY-IHXGQVBNSA-I Marvin 26.1 7 2026-09-18 +147365 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H70N16O10 -4 Marvin 26.1 7 2026-09-18 +147365 InChI InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/p-4/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1 C50H70N16O10 -4 Marvin 26.1 7 2026-09-18 +147365 InChIKey KLNGALQMFAURPH-NOQNJSOHSA-J Marvin 26.1 7 2026-09-18 +147375 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=O C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 +147375 InChI InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/p-4/t16-,19-,20-,21-,23-,24-/m0/s1 C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 +147375 InChIKey UVPBVMCAVNABKX-GXYVSGTKSA-J Marvin 26.1 7 2026-09-18 +147377 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C15H17N4O3 -1 Marvin 26.1 7 2026-09-18 +147377 InChI InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t12-,13-/m0/s1 C15H17N4O3 -1 Marvin 26.1 7 2026-09-18 +147377 InChIKey OHUXOEXBXPZKPT-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +147379 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C11H16N4O3 0 Marvin 26.1 7 2026-09-18 +147379 InChI InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1 C11H16N4O3 0 Marvin 26.1 7 2026-09-18 +147379 InChIKey LNCFUHAPNTYMJB-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +147380 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O9P -2 Marvin 26.1 7 2026-09-18 +147380 InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/p-2/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1 C27H43O9P -2 Marvin 26.1 7 2026-09-18 +147380 InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-L Marvin 26.1 7 2026-09-18 +147381 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C75H120N24O15 -6 Marvin 26.1 7 2026-09-18 +147381 InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/p-6/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1 C75H120N24O15 -6 Marvin 26.1 7 2026-09-18 +147381 InChIKey OVVIBUHLQIYUEU-IWIISZHXSA-H Marvin 26.1 7 2026-09-18 +147382 SMILE CC(C)(O)CC[C@@H](OP([O-])([O-])=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O10P -2 Marvin 26.1 7 2026-09-18 +147382 InChI InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/p-2/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H43O10P -2 Marvin 26.1 7 2026-09-18 +147382 InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-L Marvin 26.1 7 2026-09-18 +147383 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=O C69H108N22O14 -6 Marvin 26.1 7 2026-09-18 +147383 InChI InChI=1S/C69H114N22O14/c1-7-41(6)56(64(102)87-49(22-15-31-80-69(76)77)65(103)91-32-16-23-53(91)63(101)86-46(19-11-12-28-70)59(97)89-52(66(104)105)34-40(4)5)90-60(98)48(21-14-30-79-68(74)75)84-58(96)47(20-13-29-78-67(72)73)85-61(99)50(33-39(2)3)88-62(100)51(36-42-17-9-8-10-18-42)83-55(94)38-81-54(93)37-82-57(95)45(71)35-43-24-26-44(92)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,92H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H,81,93)(H,82,95)(H,83,94)(H,84,96)(H,85,99)(H,86,101)(H,87,102)(H,88,100)(H,89,97)(H,90,98)(H,104,105)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/p-6/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-/m0/s1 C69H108N22O14 -6 Marvin 26.1 7 2026-09-18 +147383 InChIKey RPMUYLYFDVEEGF-XLWMICEOSA-H Marvin 26.1 7 2026-09-18 +147386 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O8P -2 Marvin 26.1 7 2026-09-18 +147386 InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 C27H43O8P -2 Marvin 26.1 7 2026-09-18 +147386 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L Marvin 26.1 7 2026-09-18 +147390 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=O C44H56N7O11 -5 Marvin 26.1 7 2026-09-18 +147390 InChI InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/p-5/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1 C44H56N7O11 -5 Marvin 26.1 7 2026-09-18 +147390 InChIKey ADBHAJDGVKLXHK-LMXUZNBISA-I Marvin 26.1 7 2026-09-18 +147391 SMILE CC(C)[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C38H46N6O10 -4 Marvin 26.1 7 2026-09-18 +147391 InChI InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/p-4/t26-,27-,28-,29-,30-,32-/m0/s1 C38H46N6O10 -4 Marvin 26.1 7 2026-09-18 +147391 InChIKey WUHXJZCLFYNVBB-RUAREOIKSA-J Marvin 26.1 7 2026-09-18 +147392 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 +147392 InChI InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 +147392 InChIKey MMFKFJORZBJVNF-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +147393 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C46H63N13O14 -8 Marvin 26.1 7 2026-09-18 +147393 InChI InChI=1S/C46H71N13O14/c1-24(2)21-31(56-38(65)27-14-16-36(62)52-27)40(67)57-32(22-25-10-12-26(60)13-11-25)41(68)53-28(15-17-37(63)64)39(66)58-33(23-35(48)61)42(69)54-29(7-3-4-18-47)44(71)59-20-6-9-34(59)43(70)55-30(45(72)73)8-5-19-51-46(49)50/h10-13,24,27-34,60H,3-9,14-23,47H2,1-2H3,(H2,48,61)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,56,65)(H,57,67)(H,58,66)(H,63,64)(H,72,73)(H4,49,50,51)/p-8/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C46H63N13O14 -8 Marvin 26.1 7 2026-09-18 +147393 InChIKey ZJPYPJIAUOEHJV-LGYYRGKSSA-F Marvin 26.1 7 2026-09-18 +147394 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O C40H51N9O13 -8 Marvin 26.1 7 2026-09-18 +147394 InChI InChI=1S/C40H59N9O13/c1-21(2)18-27(46-34(55)24-12-14-32(52)43-24)36(57)47-28(19-22-8-10-23(50)11-9-22)37(58)44-25(13-15-33(53)54)35(56)48-29(20-31(42)51)38(59)45-26(6-3-4-16-41)39(60)49-17-5-7-30(49)40(61)62/h8-11,21,24-30,50H,3-7,12-20,41H2,1-2H3,(H2,42,51)(H,43,52)(H,44,58)(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,61,62)/p-8/t24-,25-,26-,27-,28-,29-,30-/m0/s1 C40H51N9O13 -8 Marvin 26.1 7 2026-09-18 +147394 InChIKey BFBHOALZWJNUPJ-FLMSMKGQSA-F Marvin 26.1 7 2026-09-18 +147395 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CCC([O-])=N)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C69H105N23O16S -6 Marvin 26.1 7 2026-09-18 +147395 InChI InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/p-6/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 C69H105N23O16S -6 Marvin 26.1 7 2026-09-18 +147395 InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-H Marvin 26.1 7 2026-09-18 +147396 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CCC([O-])=N)C(=O)N1CCC[C@H]1C([O-])=O C60H97N22O15S -5 Marvin 26.1 7 2026-09-18 +147396 InChI InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/p-5/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C60H97N22O15S -5 Marvin 26.1 7 2026-09-18 +147396 InChIKey QZNKGTRFBWGADN-SLUWFFAESA-I Marvin 26.1 7 2026-09-18 +147401 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1N=CC([O-])=NC1=O C8H9N3O9P -3 Marvin 26.1 7 2026-09-18 +147401 InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 C8H9N3O9P -3 Marvin 26.1 7 2026-09-18 +147401 InChIKey LRVZOSYMNMNQFR-SHUUEZRQSA-K Marvin 26.1 7 2026-09-18 +147403 SMILE COc1cc([O-])c2C(=O)C(=COc2c1)c1ccc(O)cc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +147403 InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +147403 InChIKey KQMVAGISDHMXJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +147404 SMILE COc1cc([O-])c2C(=O)C(=COc2c1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +147404 InChI InChI=1S/C22H20O11/c1-30-11-6-13(23)15-14(7-11)31-8-12(16(15)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-2/t17-,18-,19+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +147404 InChIKey HCIOHNLNMCOETA-SXFAUFNYSA-L Marvin 26.1 7 2026-09-18 +147405 SMILE COc1cc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c2C(=O)C(=COc2c1)c1ccc(O)cc1 C22H19O11 -1 Marvin 26.1 7 2026-09-18 +147405 InChI InChI=1S/C22H20O11/c1-30-11-6-13-15(16(24)12(8-31-13)9-2-4-10(23)5-3-9)14(7-11)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-1/t17-,18-,19+,20-,22+/m0/s1 C22H19O11 -1 Marvin 26.1 7 2026-09-18 +147405 InChIKey CATNYWBROAUMSP-SXFAUFNYSA-M Marvin 26.1 7 2026-09-18 +147407 SMILE COc1cc([O-])c2C(=O)C(=COc2c1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c1ccc(O)cc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +147407 InChI InChI=1S/C22H20O11/c1-31-12-6-11(24)13-15(25)10(8-2-4-9(23)5-3-8)7-32-19(13)14(12)20-17(27)16(26)18(28)21(33-20)22(29)30/h2-7,16-18,20-21,23-24,26-28H,1H3,(H,29,30)/p-2/t16-,17-,18+,20+,21+/m1/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +147407 InChIKey RNCFSMSRDUFVRA-SACAXFFCSA-L Marvin 26.1 7 2026-09-18 +147410 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 +147410 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 +147410 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 +147415 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C69H101N22O16S -7 Marvin 26.1 7 2026-09-18 +147415 InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/p-7/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 C69H101N22O16S -7 Marvin 26.1 7 2026-09-18 +147415 InChIKey GGMAXEWLXWJGSF-PEWBXTNBSA-G Marvin 26.1 7 2026-09-18 +147416 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C([O-])=O C60H92N21O15S -7 Marvin 26.1 7 2026-09-18 +147416 InChI InChI=1S/C60H99N21O15S/c1-33(2)27-40(76-49(86)36(12-6-21-67-59(62)63)73-55(92)44-15-9-24-80(44)56(93)38(13-7-22-68-60(64)65)74-50(87)37-17-18-46(83)71-37)51(88)78-42(31-82)53(90)77-41(28-34-29-66-32-70-34)52(89)72-35(11-4-5-20-61)48(85)69-30-47(84)79-23-8-14-43(79)54(91)75-39(19-26-97-3)57(94)81-25-10-16-45(81)58(95)96/h29,32-33,35-45,82H,4-28,30-31,61H2,1-3H3,(H,66,70)(H,69,85)(H,71,83)(H,72,89)(H,73,92)(H,74,87)(H,75,91)(H,76,86)(H,77,90)(H,78,88)(H,95,96)(H4,62,63,67)(H4,64,65,68)/p-7/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C60H92N21O15S -7 Marvin 26.1 7 2026-09-18 +147416 InChIKey RDEHKCXWTDAMPV-SLUWFFAESA-G Marvin 26.1 7 2026-09-18 +147417 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=O C35H48N6O10 -4 Marvin 26.1 7 2026-09-18 +147417 InChI InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/p-4/t20-,23-,24-,25-,26-,28-,29-/m0/s1 C35H48N6O10 -4 Marvin 26.1 7 2026-09-18 +147417 InChIKey OFSHRWCWYJBWJP-NMVUUJPQSA-J Marvin 26.1 7 2026-09-18 +147418 SMILE CC(C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C29H38N5O9 -3 Marvin 26.1 7 2026-09-18 +147418 InChI InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/p-3/t19-,20-,21-,22-,24-/m0/s1 C29H38N5O9 -3 Marvin 26.1 7 2026-09-18 +147418 InChIKey WRNQQFNBEUKAAX-YGQNSOCVSA-K Marvin 26.1 7 2026-09-18 +147421 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C96H149N34O20S -7 Marvin 26.1 7 2026-09-18 +147421 InChI InChI=1S/C96H156N34O20S/c1-55(2)47-67(83(140)127-71(53-131)86(143)125-69(50-58-51-109-54-115-58)85(142)116-60(26-11-13-38-98)78(135)114-52-76(133)128-43-18-31-72(128)87(144)122-66(36-46-151-3)91(148)130-45-20-33-74(130)89(146)126-70(92(149)150)49-57-23-8-5-9-24-57)124-81(138)63(29-16-41-112-95(105)106)120-88(145)73-32-19-44-129(73)90(147)65(30-17-42-113-96(107)108)121-82(139)64(34-35-75(100)132)119-80(137)61(27-14-39-110-93(101)102)117-79(136)62(28-15-40-111-94(103)104)118-84(141)68(48-56-21-6-4-7-22-56)123-77(134)59(99)25-10-12-37-97/h4-9,21-24,51,54-55,59-74,131H,10-20,25-50,52-53,97-99H2,1-3H3,(H2,100,132)(H,109,115)(H,114,135)(H,116,142)(H,117,136)(H,118,141)(H,119,137)(H,120,145)(H,121,139)(H,122,144)(H,123,134)(H,124,138)(H,125,143)(H,126,146)(H,127,140)(H,149,150)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/p-7/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 C96H149N34O20S -7 Marvin 26.1 7 2026-09-18 +147421 InChIKey SVWSKJCJNAIKNH-MJZUAXFLSA-G Marvin 26.1 7 2026-09-18 +147422 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O C87H141N33O19S -6 Marvin 26.1 7 2026-09-18 +147422 InChI InChI=1S/C87H147N33O19S/c1-49(2)42-60(75(130)117-63(47-121)78(133)116-62(44-51-45-100-48-106-51)77(132)107-53(21-8-10-33-89)70(125)105-46-68(123)118-38-15-26-64(118)79(134)113-59(31-41-140-3)82(137)120-40-17-28-66(120)83(138)139)115-73(128)56(24-13-36-103-86(96)97)111-80(135)65-27-16-39-119(65)81(136)58(25-14-37-104-87(98)99)112-74(129)57(29-30-67(91)122)110-72(127)54(22-11-34-101-84(92)93)108-71(126)55(23-12-35-102-85(94)95)109-76(131)61(43-50-18-5-4-6-19-50)114-69(124)52(90)20-7-9-32-88/h4-6,18-19,45,48-49,52-66,121H,7-17,20-44,46-47,88-90H2,1-3H3,(H2,91,122)(H,100,106)(H,105,125)(H,107,132)(H,108,126)(H,109,131)(H,110,127)(H,111,135)(H,112,129)(H,113,134)(H,114,124)(H,115,128)(H,116,133)(H,117,130)(H,138,139)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)/p-6/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1 C87H141N33O19S -6 Marvin 26.1 7 2026-09-18 +147422 InChIKey ZGFPLFJKWXQONA-ORCNDFFUSA-H Marvin 26.1 7 2026-09-18 +14750 SMILE CC(=O)CC(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-18 +14750 InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 +14750 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +149 SMILE C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +149 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +149 InChIKey KRCZYMFUWVJCLI-OPRDCNLKSA-N Marvin 26.1 7 2026-09-18 +149468 SMILE C[C@H]([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 +149468 InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-18 +149468 InChIKey GUAHPAJOXVYFON-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +149469 SMILE C[C@H]([NH3+])[C@H]([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +149469 InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +149469 InChIKey KCEGBPIYGIWCDH-JGVFFNPUSA-O Marvin 26.1 7 2026-09-18 +149470 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)NC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +149470 InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +149470 InChIKey OQNJZSIPDMTUAJ-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 +149472 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3 2 Marvin 26.1 7 2026-09-18 +149473 SMILE C[C@@H]1[NH+]=C([O-])N[C@@H]1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 +149473 InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m0/s1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 +149473 InChIKey AUTOLBMXDDTRRT-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 +149480 SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +149482 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 +149482 InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 +149482 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-18 +149486 SMILE COc1c(C)c2COC(=O)c2c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C\C=C(/C)CCC([O-])=O C23H26O12 -2 Marvin 26.1 7 2026-09-18 +149486 InChI InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/p-2/b9-4+/t15-,16-,17+,20-,23+/m0/s1 C23H26O12 -2 Marvin 26.1 7 2026-09-18 +149486 InChIKey BYFGTSAYQQIUCN-HGIHDBQLSA-L Marvin 26.1 7 2026-09-18 +149494 SMILE [*][NH2+][C@@H](CSN=O)C([*])=O C3H5N2O2S 1 Marvin 26.1 7 2026-09-18 +149498 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H35O 0 Marvin 26.1 7 2026-09-18 +149499 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 +149500 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H31O 0 Marvin 26.1 7 2026-09-18 +149502 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 +149504 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-18 +149504 InChI InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-18 +149504 InChIKey MDMTUGIZSFHDIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +149506 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 +149506 InChI InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-32-33-35(26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/p-1/t21-,22-,23+,24-,27+/m0/s1 C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 +149506 InChIKey OVOPSQNVVWGEQG-RTCYWULBSA-M Marvin 26.1 7 2026-09-18 +149507 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 +149507 InChI InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/p-1/t21-,22-,23+,24-,27+/m0/s1 C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 +149507 InChIKey NGFMQMUIOUSHGR-RTCYWULBSA-M Marvin 26.1 7 2026-09-18 +149509 SMILE CCOc1[nH]c2cccc(C([O-])=O)c2[n+]1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C24H19N6O3 -1 Marvin 26.1 7 2026-09-18 +149509 InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-1 C24H19N6O3 -1 Marvin 26.1 7 2026-09-18 +149509 InChIKey BSLSLQSFLOCXQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149522 SMILE CCOc1[n-]c2cccc(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2[n+]1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 +149522 InChI InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H2,32,33,34,35,40,41)/p-2/t22-,23-,24+,25-,29-/m0/s1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 +149522 InChIKey QUWFWLVOMRZLER-GMQKQUAPSA-L Marvin 26.1 7 2026-09-18 +149523 SMILE CCOc1nc2cccc(C([O-])=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 +149523 InChI InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-36(33-26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/p-2/t22-,23-,24+,25-,27+/m0/s1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 +149523 InChIKey LYKDYQVBGWTPMW-GAYSTUHSSA-L Marvin 26.1 7 2026-09-18 +149524 SMILE CCCCc1[nH]c(Cl)c(C([O-])=O)[n+]1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nn[n-]n1 C24H19BrClN6O3 -1 Marvin 26.1 7 2026-09-18 +149524 InChI InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H2,28,29,30,31,33,34)/p-1 C24H19BrClN6O3 -1 Marvin 26.1 7 2026-09-18 +149524 InChIKey UKNCIPAJCXMEME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149526 SMILE CCCCc1[n-]c(Cl)c(C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[n+]1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nn[n-]n1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 +149526 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(44)47-30-23(41)21(39)22(40)25(46-30)28(42)43)38(18)12-13-9-10-17-16(11-13)19(31)24(45-17)14-6-4-5-7-15(14)27-34-36-37-35-27/h4-7,9-11,21-23,25,30,39-41H,2-3,8,12H2,1H3,(H2,34,35,36,37,42,43)/p-2/t21-,22-,23+,25-,30-/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 +149526 InChIKey ZSPJGCKHEILDML-LSJIXTRLSA-L Marvin 26.1 7 2026-09-18 +149527 SMILE CCCCc1nc(Cl)c(C([O-])=O)n1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nnnn1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 +149527 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(42)43)37(18)12-13-9-10-17-16(11-13)19(31)24(46-17)14-6-4-5-7-15(14)27-34-35-36-38(27)28-23(41)21(39)22(40)25(47-28)30(44)45/h4-7,9-11,21-23,25,28,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,44,45)/p-2/t21-,22-,23+,25-,28+/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 +149527 InChIKey VCBGYNSJUOISSF-WXCVBFKSSA-L Marvin 26.1 7 2026-09-18 +149528 SMILE CCCCc1nc(Cl)c(C([O-])=O)n1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 +149528 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(42)43)37(18)12-13-9-10-17-16(11-13)19(31)24(46-17)14-6-4-5-7-15(14)27-34-36-38(35-27)28-23(41)21(39)22(40)25(47-28)30(44)45/h4-7,9-11,21-23,25,28,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,44,45)/p-2/t21-,22-,23+,25-,28+/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 +149528 InChIKey BVTXDDRVQANRRF-WXCVBFKSSA-L Marvin 26.1 7 2026-09-18 +149530 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c12 C16H9O8 -1 Marvin 26.1 7 2026-09-18 +149530 InChI InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)/p-1 C16H9O8 -1 Marvin 26.1 7 2026-09-18 +149530 InChIKey CXORMDKZEUMQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149531 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-18 +149531 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21+/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-18 +149531 InChIKey DGQLVPJVXFOQEV-JNVSTXMASA-M Marvin 26.1 7 2026-09-18 +149532 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12 C16H9O7 -1 Marvin 26.1 7 2026-09-18 +149532 InChI InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1 C16H9O7 -1 Marvin 26.1 7 2026-09-18 +149532 InChIKey DDTNCHWMNZLWKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149533 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-18 +149533 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-18 +149533 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-18 +149540 SMILE C[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 +149540 InChI InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9-2/h2-8H,1H3/t2-,3-,4-,5?/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +149540 InChIKey MKMRBXQLEMYZOY-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 +149549 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H45NO7P 0 Marvin 26.1 7 2026-09-18 +149550 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +149550 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +149550 InChIKey JAGVZTPGBCMIPN-KTEPSGLNSA-L Marvin 26.1 7 2026-09-18 +149554 SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10 -2 Marvin 26.1 7 2026-09-18 +149555 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 +149556 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C7H9N2O5 -1 Marvin 26.1 7 2026-09-18 +149586 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 +149586 InChI InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21)/p-1 C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 +149586 InChIKey JJVVKHQEFSESNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149592 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O C20H44N6O5 2 Marvin 26.1 7 2026-09-18 +149592 InChI InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+2 C20H44N6O5 2 Marvin 26.1 7 2026-09-18 +149592 InChIKey TWSVXJTXJAEAHP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +149593 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)c1ccc(O)c(O)c1 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 +149593 InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-2 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 +149593 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +149594 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O C27H46N6O8 0 Marvin 26.1 7 2026-09-18 +149594 InChI InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40) C27H46N6O8 0 Marvin 26.1 7 2026-09-18 +149594 InChIKey WFTUITCRVHXYNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +149596 SMILE COc1cc(C[NH3+])ccc1O C8H12NO2 1 Marvin 26.1 7 2026-09-18 +149596 InChI InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +149596 InChIKey WRPWWVNUCXQDQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +149597 SMILE CC(C)\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +149597 InChI InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-7+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +149597 InChIKey JGNCYWQFXLYWMO-RSERDAIDSA-I Marvin 26.1 7 2026-09-18 +149611 SMILE CCCCCCCCCC[C@@H](OO)C([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-18 +149611 InChI InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10-11(16-15)12(13)14/h11,15H,2-10H2,1H3,(H,13,14)/p-1/t11-/m1/s1 C12H23O4 -1 Marvin 26.1 7 2026-09-18 +149611 InChIKey ZOTULBWGMSDACS-LLVKDONJSA-M Marvin 26.1 7 2026-09-18 +149616 SMILE CCCCCCCCCCCCCC[C@@H](OO)C([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 +149616 InChI InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20-19)16(17)18/h15,19H,2-14H2,1H3,(H,17,18)/p-1/t15-/m1/s1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 +149616 InChIKey IVNJLKVSGFEPKH-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 +149617 SMILE CCCCCCCCCCCC[C@@H](OO)C([O-])=O C14H27O4 -1 Marvin 26.1 7 2026-09-18 +149617 InChI InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13(18-17)14(15)16/h13,17H,2-12H2,1H3,(H,15,16)/p-1/t13-/m1/s1 C14H27O4 -1 Marvin 26.1 7 2026-09-18 +149617 InChIKey QPKAARDIEBQXBY-CYBMUJFWSA-M Marvin 26.1 7 2026-09-18 +149618 SMILE CCCCC\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +149618 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3,(H,19,20)/p-1/b7-6-,10-9-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +149618 InChIKey ZBNXJJKFWACAPS-SVCKQPKZSA-M Marvin 26.1 7 2026-09-18 +149620 SMILE Oc1ccc(\C=C2\OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 +149620 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9+ C17H11O5 -1 Marvin 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2026-09-18 +149676 SMILE C[NH2+][C@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +149676 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +149676 InChIKey LPLLVINFLBSFRP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 +149682 SMILE OP([O-])(=O)OP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H6NO8P2 -1 Marvin 26.1 7 2026-09-18 +149683 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C([O-])=O C18H15O9 -1 Marvin 26.1 7 2026-09-18 +149683 InChI InChI=1S/C18H16O9/c1-7(19)5-17(26)6-9-2-8-3-10(20)4-11(21)12(8)14(22)13(9)15(23)18(17,27)16(24)25/h2-4,20-22,26-27H,5-6H2,1H3,(H,24,25)/p-1 C18H15O9 -1 Marvin 26.1 7 2026-09-18 +149683 InChIKey VCTAIMOLJVTPNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149685 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O15PS 0 Marvin 26.1 7 2026-09-18 +149686 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O16PS 0 Marvin 26.1 7 2026-09-18 +149687 SMILE CC(=O)CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H42N3O16PS 0 Marvin 26.1 7 2026-09-18 +149688 SMILE CC(=O)CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H42N3O17PS 0 Marvin 26.1 7 2026-09-18 +149690 SMILE [O-]C(=O)[C@H](Cc1ccccc1)NC([*])=O C10H9NO3 -1 Marvin 26.1 7 2026-09-18 +149697 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CO)C([O-])=O C23H35NO4 -2 Marvin 26.1 7 2026-09-18 +149697 InChI InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C23H35NO4 -2 Marvin 26.1 7 2026-09-18 +149697 InChIKey FQUVPTVNRMUOPO-UPQKDGGNSA-L Marvin 26.1 7 2026-09-18 +149698 SMILE OC[C@H](NC([*])=O)C([O-])=O C4H5NO4 -1 Marvin 26.1 7 2026-09-18 +149699 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C25H39NO3 -2 Marvin 26.1 7 2026-09-18 +149699 InChI InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/p-2/t23-/m0/s1 C25H39NO3 -2 Marvin 26.1 7 2026-09-18 +149699 InChIKey BAHIJPSQSKWCJX-QHCPKHFHSA-L Marvin 26.1 7 2026-09-18 +149700 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C27H43NO3 -2 Marvin 26.1 7 2026-09-18 +149700 InChI InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-2/t25-/m0/s1 C27H43NO3 -2 Marvin 26.1 7 2026-09-18 +149700 InChIKey PHZQULSGYVCYNC-VWLOTQADSA-L Marvin 26.1 7 2026-09-18 +149701 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C31H39NO3 -2 Marvin 26.1 7 2026-09-18 +149701 InChI InChI=1S/C31H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,29H,2,5,8,11,14,17,23,26-27H2,1H3,(H,32,33)(H,34,35)/p-2/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m0/s1 C31H39NO3 -2 Marvin 26.1 7 2026-09-18 +149701 InChIKey FUOZUQXXOVQAMJ-ZANAJQNJSA-L Marvin 26.1 7 2026-09-18 +149703 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccnc1 C27H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 +149703 InChI InChI=1S/C27H39N8O17P3S/c1-27(2,21(38)24(39)31-7-5-17(36)30-8-9-56-26(40)15-4-3-6-29-10-15)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)35-14-34-18-22(28)32-13-33-23(18)35/h3-4,6,10,13-14,16,19-21,25,37-38H,5,7-9,11-12H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,28,32,33)(H2,41,42,43)/p-5/t16-,19-,20-,21+,25-/m1/s1 C27H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 +149703 InChIKey UORAOPAXZXNLTD-MJQNIGQHSA-I Marvin 26.1 7 2026-09-18 +149705 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2)[C@@H](O)[C@H]1O C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 +149705 InChI InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 +149705 InChIKey PTJTVELTWZMHPG-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +149707 SMILE [O-]C1=CC(=O)OC(=C1)c1cccnc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +149707 InChI InChI=1S/C10H7NO3/c12-8-4-9(14-10(13)5-8)7-2-1-3-11-6-7/h1-6,12H/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +149707 InChIKey HWOWEGAQDKKHDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +149708 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C([O-])C=C(OC1=O)c1cccnc1 C25H30NO3 -1 Marvin 26.1 7 2026-09-18 +149708 InChI InChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/p-1/b19-10+,20-13+ C25H30NO3 -1 Marvin 26.1 7 2026-09-18 +149708 InChIKey ZNJZUQFWKYQGPY-OPBVARBZSA-M Marvin 26.1 7 2026-09-18 +149709 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC1=C([O-])C=C(OC1=O)c1cccnc1 C25H30NO4 -1 Marvin 26.1 7 2026-09-18 +149709 InChI InChI=1S/C25H31NO4/c1-17(7-5-8-18(2)11-13-23-25(3,4)30-23)10-12-20-21(27)15-22(29-24(20)28)19-9-6-14-26-16-19/h6,8-10,14-16,23,27H,5,7,11-13H2,1-4H3/p-1/b17-10+,18-8+/t23-/m0/s1 C25H30NO4 -1 Marvin 26.1 7 2026-09-18 +149709 InChIKey RZIYORCRADGFNA-AWVGLTPVSA-M Marvin 26.1 7 2026-09-18 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2OC(O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27 -2 Marvin 26.1 7 2026-09-18 +149715 SMILE [*][NH2+]CC([*])=S C2H4NS 1 Marvin 26.1 7 2026-09-18 +149717 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](N=C(C)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C48H74N3O37 -5 Marvin 26.1 7 2026-09-18 +149717 InChI InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/p-5/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41?,42-,43-,44-,47+,48-/m0/s1 C48H74N3O37 -5 Marvin 26.1 7 2026-09-18 +149717 InChIKey FCIROHDMPFOSFG-LAVSNGQLSA-I Marvin 26.1 7 2026-09-18 +149730 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 +149730 InChI InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 +149730 InChIKey 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InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/p-1/b10-9-/t27-/m0/s1 C29H43N2O3 -1 Marvin 26.1 7 2026-09-18 +149733 InChIKey XAKJNQLDKZLAKM-ZDQMOETHSA-M Marvin 26.1 7 2026-09-18 +149734 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C27H41NO4 -2 Marvin 26.1 7 2026-09-18 +149734 InChI InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/p-2/b10-9-/t25-/m0/s1 C27H41NO4 -2 Marvin 26.1 7 2026-09-18 +149734 InChIKey UOIBFJBJAWHQNM-JRUKXMRZSA-L Marvin 26.1 7 2026-09-18 +149735 SMILE NC(=O)C[C@H](NC([*])=O)C([O-])=O C5H6N2O4 -1 Marvin 26.1 7 2026-09-18 +149736 SMILE [NH3+]CCCC[C@H](NC([*])=O)C([O-])=O C7H13N2O3 0 Marvin 26.1 7 2026-09-18 +149737 SMILE CSCC[C@H](NC([*])=O)C([O-])=O C6H9NO3S -1 Marvin 26.1 7 2026-09-18 +149738 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InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-31-22(52)15(7-43)63-35(26(31)56)65-28-18(39-10(2)46)33(61-13(5-41)20(28)50)66-30-21(51)14(6-42)62-34(25(30)55)64-27-16(8-44)60-32(57)24(54)23(27)53/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/p-3/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32?,33-,34-,35-,37-/m0/s1 C37H59N2O29 -3 Marvin 26.1 7 2026-09-18 +149746 InChIKey IOAPDMZSLCJVCR-OYHBKBROSA-K Marvin 26.1 7 2026-09-18 +149759 SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +149759 InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +149759 InChIKey CDUUKBXTEOFITR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +149760 SMILE CCC([NH3+])(CO)C([O-])=O C5H11NO3 0 Marvin 26.1 7 2026-09-18 +149760 InChI InChI=1S/C5H11NO3/c1-2-5(6,3-7)4(8)9/h7H,2-3,6H2,1H3,(H,8,9)/t5-/m0/s1 C5H11NO3 0 Marvin 26.1 7 2026-09-18 +149760 InChIKey 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InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21,23,27,29,40H,3-10,12,15,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,16-14-,19-17-,23-21-,29-27-/t40-/m1/s1 C42H74NO8P 0 Marvin 26.1 7 2026-09-18 +149769 InChIKey XLNIMUOAEAYAMC-SBGKTPPBSA-N Marvin 26.1 7 2026-09-18 +149770 SMILE CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H74NO8P 0 Marvin 26.1 7 2026-09-18 +149770 InChI InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,38H,3-10,12,15,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,16-14-,19-17-/t38-/m1/s1 C40H74NO8P 0 Marvin 26.1 7 2026-09-18 +149770 InChIKey QMZZFUUVJUZBAT-ZFKWIENVSA-N Marvin 26.1 7 2026-09-18 +150 SMILE C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +150 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +150 InChIKey KRCZYMFUWVJCLI-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +150011 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(O)=NCC([O-])=O C20H34NO3 -1 Marvin 26.1 7 2026-09-18 +150011 InChI InChI=1S/C20H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b7-6-,10-9- C20H34NO3 -1 Marvin 26.1 7 2026-09-18 +150011 InChIKey YCRHZEHWEYAHCO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +150012 SMILE COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1[O-] C17H13Cl2O7 -1 Marvin 26.1 7 2026-09-18 +150012 InChI InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3/p-1 C17H13Cl2O7 -1 Marvin 26.1 7 2026-09-18 +150012 InChIKey AXIPUIQLQUNOCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +150013 SMILE Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3Cc2c1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +150013 InChI InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 C15H12O4 0 Marvin 26.1 7 2026-09-18 +150013 InChIKey LAJSXCAVRQXZIO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +150015 SMILE CCC([NH3+])c1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 +150015 InChI InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/p+1 C9H14N 1 Marvin 26.1 7 2026-09-18 +150015 InChIKey AQFLVLHRZFLDDV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +150016 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2C1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +150016 InChI InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3 C15H14O5 0 Marvin 26.1 7 2026-09-18 +150016 InChIKey FELQSDLZFDTZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +150018 SMILE CC([NH3+])CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +150018 InChI InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +150018 InChIKey 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2026-09-18 +15036 SMILE CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +15036 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 +15036 InChIKey SHGAZHPCJJPHSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +15075 SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-18 +15075 InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-18 +15075 InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +150859 SMILE OC1=CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2[CH-]1 C18H11O7 -1 Marvin 26.1 7 2026-09-18 +150859 InChI InChI=1S/C18H11O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-19,21-23H/q-1/t7-,18+/m0/s1 C18H11O7 -1 Marvin 26.1 7 2026-09-18 +150859 InChIKey AYCXQZRUDLGHEU-ULCDLSAGSA-N Marvin 26.1 7 2026-09-18 +150860 SMILE 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InChI=1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3/t17-/m1/s1 C17H12Cl2O7 0 Marvin 26.1 7 2026-09-18 +150868 InChIKey LUBKKVGXMXTXOZ-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 +152 SMILE C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +152 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +152 InChIKey KRCZYMFUWVJCLI-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 +152049 SMILE CCCCCCCCCC\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C C45H78O2 0 Marvin 26.1 7 2026-09-18 +152049 InChI InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h16-17,26,35-36,38-42H,7-15,18-25,27-34H2,1-6H3/b17-16-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1 C45H78O2 0 Marvin 26.1 7 2026-09-18 +152049 InChIKey MREOOHOCPSHRGR-AFFZRSIFSA-N 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CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC(O)[C@@H]4N=C(C)[O-])O[C@H]3C([O-])=O)[C@@H]2N=C(C)[O-])O[C@H]1C([O-])=O C36H50N3O34S2 -7 Marvin 26.1 7 2026-09-18 +152565 InChI InChI=1S/C36H57N3O34S2/c1-7(43)37-13-17(47)16(46)10(4-40)64-33(13)68-26-18(48)21(51)36(71-28(26)30(52)53)67-25-15(39-9(3)45)34(65-12(6-42)23(25)73-75(60,61)62)69-27-19(49)20(50)35(70-29(27)31(54)55)66-24-14(38-8(2)44)32(56)63-11(5-41)22(24)72-74(57,58)59/h10-29,32-36,40-42,46-51,56H,4-6H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)/p-7/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,32?,33+,34+,35-,36-/m1/s1 C36H50N3O34S2 -7 Marvin 26.1 7 2026-09-18 +152565 InChIKey JPDWLRJMWHYFTN-LYWAPBACSA-G Marvin 26.1 7 2026-09-18 +152566 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O)C([O-])=O C28H38N2O29S2 -6 Marvin 26.1 7 2026-09-18 +152566 InChI InChI=1S/C28H44N2O29S2/c1-5(33)29-9-18(16(58-60(45,46)47)7(3-31)51-25(9)44)53-28-15(39)13(37)20(22(57-28)24(42)43)55-26-10(30-6(2)34)19(17(8(4-32)52-26)59-61(48,49)50)54-27-14(38)11(35)12(36)21(56-27)23(40)41/h7-22,25-28,31-32,35-39,44H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,40,41)(H,42,43)(H,45,46,47)(H,48,49,50)/p-6/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-,22-,25?,26+,27-,28-/m1/s1 C28H38N2O29S2 -6 Marvin 26.1 7 2026-09-18 +152566 InChIKey IEQBVJNSCPUISF-LVHQNXSRSA-H Marvin 26.1 7 2026-09-18 +152567 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](COS([O-])(=O)=O)OC(O)[C@@H]2N=C(C)[O-])O[C@H]1C([O-])=O C22H31N2O23S2 -5 Marvin 26.1 7 2026-09-18 +152567 InChI InChI=1S/C22H36N2O23S2/c1-5(25)23-9-13(29)11(27)7(3-41-48(35,36)37)44-21(9)46-17-14(30)15(31)22(47-18(17)19(32)33)45-16-10(24-6(2)26)20(34)43-8(12(16)28)4-42-49(38,39)40/h7-18,20-22,27-31,34H,3-4H2,1-2H3,(H,23,25)(H,24,26)(H,32,33)(H,35,36,37)(H,38,39,40)/p-5/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17+,18-,20?,21+,22-/m1/s1 C22H31N2O23S2 -5 Marvin 26.1 7 2026-09-18 +152567 InChIKey JYUWZQTYAWSZTE-CBMSEYHFSA-I Marvin 26.1 7 2026-09-18 +152568 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +152568 InChI InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8+,9-,10-,11-,13?,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +152568 InChIKey HMCUNCSRFXXUOR-DAXMSAKASA-K Marvin 26.1 7 2026-09-18 +152569 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](O)COP([O-])([O-])=O C23H47O6P -2 Marvin 26.1 7 2026-09-18 +152569 InChI InChI=1S/C23H49O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h19-24H,6-18H2,1-5H3,(H2,25,26,27)/p-2/t20-,21-,22-,23+/m1/s1 C23H47O6P -2 Marvin 26.1 7 2026-09-18 +152569 InChIKey WCBOMWXMXNCTOM-ODAXIHTASA-L Marvin 26.1 7 2026-09-18 +153 SMILE C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +153 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +153 InChIKey KRCZYMFUWVJCLI-UTLUCORTSA-N Marvin 26.1 7 2026-09-18 +153064 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +153064 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +153064 InChIKey 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InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +15579 InChIKey ZNEIIZNXGCIAAL-TXUJEBAWSA-N Marvin 26.1 7 2026-09-18 +15581 SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC C17H28O3 0 Marvin 26.1 7 2026-09-18 +15581 InChI InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-18 +15581 InChIKey CPVQJXZBSGXTGJ-TZDLBHCHSA-N Marvin 26.1 7 2026-09-18 +155830 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N C19H27N4O11 -5 Marvin 26.1 7 2026-09-18 +155830 InChI InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/p-5/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1 C19H27N4O11 -5 Marvin 26.1 7 2026-09-18 +155830 InChIKey BSOQXXWZTUDTEL-QAQREVAFSA-I Marvin 26.1 7 2026-09-18 +155837 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C6H8N3O4 0 Marvin 26.1 7 2026-09-18 +155838 SMILE CN(CC([O-])=O)C(=O)C[NH3+] C5H10N2O3 0 Marvin 26.1 7 2026-09-18 +155838 InChI InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10) C5H10N2O3 0 Marvin 26.1 7 2026-09-18 +155838 InChIKey VYAMLSCELQQRAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +155841 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +155841 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +155841 InChIKey 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InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +155845 InChIKey APRTUYUNMHTWBF-REEZCCHISA-N Marvin 26.1 7 2026-09-18 +155847 SMILE CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C11H20N2O3 0 Marvin 26.1 7 2026-09-18 +155847 InChI InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1 C11H20N2O3 0 Marvin 26.1 7 2026-09-18 +155847 InChIKey VTJUNIYRYIAIHF-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +155848 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C8H14N2O3 0 Marvin 26.1 7 2026-09-18 +155848 InChI InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 C8H14N2O3 0 Marvin 26.1 7 2026-09-18 +155848 InChIKey WPWUFUBLGADILS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +155849 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=O C10H16N3O4 -1 Marvin 26.1 7 2026-09-18 +155849 InChI InChI=1S/C10H17N3O4/c1-6(11)10(17)13-4-2-3-7(13)9(16)12-5-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)(H,14,15)/p-1/t6-,7-/m0/s1 C10H16N3O4 -1 Marvin 26.1 7 2026-09-18 +155849 InChIKey UGTHTQWIQKEDEH-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +155850 SMILE CC[C@H](C)[C@H](N=C([O-])CN=C([O-])C[NH3+])C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 +155850 InChI InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/p-2/t6-,9-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 +155850 InChIKey XMPXVJIDADUOQB-RCOVLWMOSA-L Marvin 26.1 7 2026-09-18 +155851 SMILE [NH3+]CC([O-])=NCC(=O)N1CCC[C@H]1C([O-])=O C9H14N3O4 -1 Marvin 26.1 7 2026-09-18 +155851 InChI InChI=1S/C9H15N3O4/c10-4-7(13)11-5-8(14)12-3-1-2-6(12)9(15)16/h6H,1-5,10H2,(H,11,13)(H,15,16)/p-1/t6-/m0/s1 C9H14N3O4 -1 Marvin 26.1 7 2026-09-18 +155851 InChIKey BUEFQXUHTUZXHR-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +155852 SMILE CSCC[C@@H](O)C([O-])=O C5H9O3S -1 Marvin 26.1 7 2026-09-18 +155852 InChI InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3S -1 Marvin 26.1 7 2026-09-18 +155852 InChIKey ONFOSYPQQXJWGS-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +155853 SMILE C[S+](C)CC[C@@H](O)C([O-])=O C6H12O3S 0 Marvin 26.1 7 2026-09-18 +155853 InChI InChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C6H12O3S 0 Marvin 26.1 7 2026-09-18 +155853 InChIKey BEBZGOSIJCIAKQ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +155854 SMILE CC[C@H](C\C(C)=C\C(\C)=C\C)[C@H](O)C\C=C\C=C\[C@@H](O)CCC\C=C(/C)C(=O)C1=C(O)C(=C)N=C1[O-] C30H42NO5 -1 Marvin 26.1 7 2026-09-18 +155854 InChI InChI=1S/C30H43NO5/c1-7-20(3)18-21(4)19-24(8-2)26(33)17-11-9-10-15-25(32)16-13-12-14-22(5)28(34)27-29(35)23(6)31-30(27)36/h7,9-11,14-15,18,24-26,32-33,35H,6,8,12-13,16-17,19H2,1-5H3,(H,31,36)/p-1/b11-9+,15-10+,20-7+,21-18+,22-14+/t24-,25-,26-/m1/s1 C30H42NO5 -1 Marvin 26.1 7 2026-09-18 +155854 InChIKey FCGZEXQWFXATHB-NGHADPOJSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +155888 InChIKey BYVVOONSAAQMKI-NMEWZTTESA-N Marvin 26.1 7 2026-09-18 +155889 SMILE C\C=C/C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C27H31NO4 0 Marvin 26.1 7 2026-09-18 +155889 InChI InChI=1S/C27H31NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(18-28-27(25)32)21-13-15-22(29)16-14-21/h4-7,11-19,29H,8-10H2,1-3H3,(H2,28,31,32)/b5-4-,7-6+,17-12+,20-11+/t19-/m1/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +155889 InChIKey WEDGCCUNYOUPHX-BQACNKTJSA-N Marvin 26.1 7 2026-09-18 +15589 SMILE O[C@@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 +15589 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 +15589 InChIKey BJEPYKJPYRNKOW-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +155890 SMILE C\C=C/C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(\O)=C1/C([O-])=N[C@@H](Cc2ccc(O)cc2)C1=O C27H32NO4 -1 Marvin 26.1 7 2026-09-18 +155890 InChI InChI=1S/C27H33NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(28-27(25)32)18-21-13-15-22(29)16-14-21/h4-7,11-17,19,23,29-30H,8-10,18H2,1-3H3,(H,28,32)/p-1/b5-4-,7-6+,17-12+,20-11+,25-24+/t19-,23+/m1/s1 C27H32NO4 -1 Marvin 26.1 7 2026-09-18 +155890 InChIKey YSSAANFDQOSWCH-KTTQBTPYSA-M Marvin 26.1 7 2026-09-18 +155893 SMILE C\C=C\C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H59N4O12PS 0 Marvin 26.1 7 2026-09-18 +155906 SMILE CC(C)=C1CC[C@@]2(C)CCC(C)=CC[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +155906 InChI InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h5,14H,6-10H2,1-4H3/t14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +155906 InChIKey BHSLMCXELUOVBY-HUUCEWRRSA-N Marvin 26.1 7 2026-09-18 +155907 SMILE C\C(C([O-])=O)=C1\CC[C@@]2(C)CCC(C)=CC[C@H]12 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +155907 InChI InChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/p-1/b12-11+/t13-,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +155907 InChIKey KFDDUAXEWGCSIT-QXFGWPSGSA-M Marvin 26.1 7 2026-09-18 +155909 SMILE C\C(C([O-])=O)=C1\CC[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +155909 InChI InChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/p-1/b11-10+/t12-,13+,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +155909 InChIKey UBTZCHHLMCBTIV-WDHFGGHWSA-M Marvin 26.1 7 2026-09-18 +155910 SMILE CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C14H20O2 0 Marvin 26.1 7 2026-09-18 +155910 InChI InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12+,14-/m1/s1 C14H20O2 0 Marvin 26.1 7 2026-09-18 +155910 InChIKey IIQOUDJDCRTCJY-MBNYWOFBSA-N Marvin 26.1 7 2026-09-18 +155911 SMILE C\C(C([O-])=O)=C1\C[C@@H](O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C15H21O4 -1 Marvin 26.1 7 2026-09-18 +155911 InChI InChI=1S/C15H22O4/c1-8-4-5-11-10(9(2)14(18)19)7-13(17)15(11,3)12(16)6-8/h4,11-13,16-17H,5-7H2,1-3H3,(H,18,19)/p-1/b10-9+/t11-,12+,13-,15-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 +155911 InChIKey SFKVYZKKPMSRCR-JBOWGTNDSA-M Marvin 26.1 7 2026-09-18 +155912 SMILE CCC1=CC(=O)[C@@]2(C)[C@@H](O)CC(C)=CC=C12 C14H18O2 0 Marvin 26.1 7 2026-09-18 +155912 InChI InChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1 C14H18O2 0 Marvin 26.1 7 2026-09-18 +155912 InChIKey UCCFSWQSMDQYHO-GXTWGEPZSA-N Marvin 26.1 7 2026-09-18 +155913 SMILE CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCC[NH2+]1 C19H28NO3 1 Marvin 26.1 7 2026-09-18 +155913 InChI InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/p+1/t14-,15+,17+,19+/m1/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-18 +155913 InChIKey DLPUOZGNMZKXKB-YEWFCNIMSA-O Marvin 26.1 7 2026-09-18 +155914 SMILE CCC1=CC(=O)[C@@]2(C)[C@H](CC(C)=CC=C12)OC(=O)[C@@H]1CCC[NH2+]1 C19H26NO3 1 Marvin 26.1 7 2026-09-18 +155914 InChI InChI=1S/C19H25NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7-8,11,15,17,20H,4-6,9-10H2,1-3H3/p+1/t15-,17-,19-/m0/s1 C19H26NO3 1 Marvin 26.1 7 2026-09-18 +155914 InChIKey LOOAMPJDSIVZQC-IEZWGBDMSA-O Marvin 26.1 7 2026-09-18 +155926 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](O)[*] C12H21NO13P -1 Marvin 26.1 7 2026-09-18 +155929 SMILE OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*] C6H11NO5 0 Marvin 26.1 7 2026-09-18 +15593 SMILE OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O C6H3O8 -3 Marvin 26.1 7 2026-09-18 +15593 InChI InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3 C6H3O8 -3 Marvin 26.1 7 2026-09-18 +15593 InChIKey YILAUJBAPQXZGM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +155932 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C18H31NO18P -1 Marvin 26.1 7 2026-09-18 +155933 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2 -2 Marvin 26.1 7 2026-09-18 +15594 SMILE CCCC(C(O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +15594 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5 -2 Marvin 26.1 7 2026-09-18 +15594 InChIKey LOLHYFQEDPGSHZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +15597 SMILE [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +15597 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +15597 InChIKey CABHHUMGNFUZCZ-REOHCLBHSA-J Marvin 26.1 7 2026-09-18 +15598 SMILE CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +15598 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +15598 InChIKey YNOXCRMFGMSKIJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +15600 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +15600 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +15600 InChIKey PFTAWBLQPZVEMU-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 +156049 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 +156049 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +156049 InChIKey IYPGULUSNSBANC-VPNHEHDPSA-M Marvin 26.1 7 2026-09-18 +15605 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +15605 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +15605 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-18 +156051 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)N1C=CC(=O)NC1=O C12H16N3O10P 0 Marvin 26.1 7 2026-09-18 +156052 SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)[C@H]([NH2+][*])C([*])=O C13H18N3O10P 0 Marvin 26.1 7 2026-09-18 +15606 SMILE O=C1C[C@H](Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +15606 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +15606 InChIKey ZONYXWQDUYMKFB-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +156067 SMILE COc1cc(\C=C\COC(C)=O)cc(OC)c1O C13H16O5 0 Marvin 26.1 7 2026-09-18 +156067 InChI InChI=1S/C13H16O5/c1-9(14)18-6-4-5-10-7-11(16-2)13(15)12(8-10)17-3/h4-5,7-8,15H,6H2,1-3H3/b5-4+ C13H16O5 0 Marvin 26.1 7 2026-09-18 +156067 InChIKey JMBAYAOTPDVMAE-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +156068 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-18 +156068 InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-18 +156068 InChIKey CILYIEBUXJIHCO-METZQCMUSA-L Marvin 26.1 7 2026-09-18 +156069 SMILE CC(=O)OC\C=C\c1ccccc1 C11H12O2 0 Marvin 26.1 7 2026-09-18 +156069 InChI InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ C11H12O2 0 Marvin 26.1 7 2026-09-18 +156069 InChIKey WJSDHUCWMSHDCR-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 +156070 SMILE CCCCOC(=O)c1ccccc1 C11H14O2 0 Marvin 26.1 7 2026-09-18 +156070 InChI InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 +156070 InChIKey XSIFPSYPOVKYCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +156073 SMILE CCCCOC(=O)CCSC C8H16O2S 0 Marvin 26.1 7 2026-09-18 +156073 InChI InChI=1S/C8H16O2S/c1-3-4-6-10-8(9)5-7-11-2/h3-7H2,1-2H3 C8H16O2S 0 Marvin 26.1 7 2026-09-18 +156073 InChIKey AOUVGXHIHWHVEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +156074 SMILE CCOC(=O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +156074 InChI InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +156074 InChIKey MTZQAGJQAFMTAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +156076 SMILE CSCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +156076 InChI InChI=1S/C24H40N7O17P3S2/c1-24(2,19(35)22(36)27-5-4-14(32)26-6-7-53-15(33)9-52-3)10-45-51(42,43)48-50(40,41)44-8-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +156076 InChIKey IWLBMPJBKLWIQI-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +156077 SMILE CCCCOC(=O)CSC C7H14O2S 0 Marvin 26.1 7 2026-09-18 +156077 InChI InChI=1S/C7H14O2S/c1-3-4-5-9-7(8)6-10-2/h3-6H2,1-2H3 C7H14O2S 0 Marvin 26.1 7 2026-09-18 +156077 InChIKey QXJSYAFLDDZIQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +156082 SMILE CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-18 +156082 InChI InChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/p-1/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-18 +156082 InChIKey LWOCSKALTQGXLZ-VDBKHXQVSA-M Marvin 26.1 7 2026-09-18 +156085 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO7 1 Marvin 26.1 7 2026-09-18 +156086 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7 1 Marvin 26.1 7 2026-09-18 +156087 SMILE OC(c1ccccc1)c1ccccc1 C13H12O 0 Marvin 26.1 7 2026-09-18 +156087 InChI InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H C13H12O 0 Marvin 26.1 7 2026-09-18 +156087 InChIKey QILSFLSDHQAZET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +156100 SMILE CC\C=C\C=O C5H8O 0 Marvin 26.1 7 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InChI=1S/C30H49N3O6S/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-40-20-26(29(37)32-19-28(35)36)33-27(34)16-15-25(31)30(38)39/h9,11,13,17,25-26H,6-8,10,12,14-16,18-20,31H2,1-5H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-3/b22-11+,23-13+,24-17+/t25-,26-/m0/s1 C30H46N3O6S -3 Marvin 26.1 7 2026-09-18 +156326 InChIKey BAJIBEVLRWVBAZ-DPRMOSMCSA-K Marvin 26.1 7 2026-09-18 +156330 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=NCC([O-])=O C25H41N2O3S -1 Marvin 26.1 7 2026-09-18 +156330 InChI InChI=1S/C25H42N2O3S/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-31-18-23(26)25(30)27-17-24(28)29/h9,11,13,15,23H,6-8,10,12,14,16-18,26H2,1-5H3,(H,27,30)(H,28,29)/p-1/b20-11+,21-13+,22-15+/t23-/m0/s1 C25H41N2O3S -1 Marvin 26.1 7 2026-09-18 +156330 InChIKey TYCCRNJYZFFAOS-UAQSTNRTSA-M Marvin 26.1 7 2026-09-18 +156333 SMILE CCCCCC\C=C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156333 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156333 InChIKey ARQUZFJQPYWSSL-NBLUIMTHSA-I Marvin 26.1 7 2026-09-18 +156334 SMILE CCCCCC\C=C\C=C/CC([O-])=O C12H19O2 -1 Marvin 26.1 7 2026-09-18 +156334 InChI InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-10H,2-6,11H2,1H3,(H,13,14)/p-1/b8-7+,10-9- C12H19O2 -1 Marvin 26.1 7 2026-09-18 +156334 InChIKey HXIKQPSPGQKVNW-GOJKSUSPSA-M Marvin 26.1 7 2026-09-18 +156343 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)C=CC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-18 +156343 InChI InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H34O7 0 Marvin 26.1 7 2026-09-18 +156343 InChIKey SGTJQTPUMKGFFZ-RFMSQVAGSA-N Marvin 26.1 7 2026-09-18 +156344 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+] C40H76NO8P 0 Marvin 26.1 7 2026-09-18 +156344 InChI InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,38H,3-13,15,18,20-37,41H2,1-2H3,(H,44,45)/b16-14-,19-17-/t38-/m1/s1 C40H76NO8P 0 Marvin 26.1 7 2026-09-18 +156344 InChIKey NAATUJUDSXLUNF-GTYXVALASA-N Marvin 26.1 7 2026-09-18 +156345 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+] C38H74NO8P 0 Marvin 26.1 7 2026-09-18 +156345 InChI InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13-/t36-/m1/s1 C38H74NO8P 0 Marvin 26.1 7 2026-09-18 +156345 InChIKey BRYOYMHQKFZILR-MRDDHZETSA-N Marvin 26.1 7 2026-09-18 +156346 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O C26H32O7 0 Marvin 26.1 7 2026-09-18 +156346 InChI InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1 C26H32O7 0 Marvin 26.1 7 2026-09-18 +156346 InChIKey HYHJAMQARBFCBV-RXBPMRIASA-N Marvin 26.1 7 2026-09-18 +156347 SMILE CCCCC(C)OC(=O)c1ccccc1 C13H18O2 0 Marvin 26.1 7 2026-09-18 +156347 InChI InChI=1S/C13H18O2/c1-3-4-8-11(2)15-13(14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3 C13H18O2 0 Marvin 26.1 7 2026-09-18 +156347 InChIKey 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InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 +15636 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 +156378 SMILE [NH3+][C@@H](CSCC=O)C([O-])=O C5H9NO3S 0 Marvin 26.1 7 2026-09-18 +156378 InChI InChI=1S/C5H9NO3S/c6-4(5(8)9)3-10-2-1-7/h1,4H,2-3,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3S 0 Marvin 26.1 7 2026-09-18 +156378 InChIKey DRZHETASIKUFOK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +156380 SMILE COC(=O)[C@]12C(=O)[C-](C)C(=O)[C@](C)(C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C)C2=C C26H35O5 -1 Marvin 26.1 7 2026-09-18 +156380 InChI InChI=1S/C26H35O5/c1-14-19(28)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)26(15(24)2,20(14)29)21(30)31-8/h16-17H,2,9-13H2,1,3-8H3/q-1/t16-,17+,23-,24-,25+,26+/m1/s1 C26H35O5 -1 Marvin 26.1 7 2026-09-18 +156380 InChIKey PBDRJEWXCZZRTC-URTUJHJYSA-N Marvin 26.1 7 2026-09-18 +156383 SMILE CCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +156383 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +156383 InChIKey IJFLXRCJWPKGKJ-XIRPNGCASA-I Marvin 26.1 7 2026-09-18 +156384 SMILE O[C@H]1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-18 +156384 InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m0/s1 C9H10O 0 Marvin 26.1 7 2026-09-18 +156384 InChIKey YIAPLDFPUUJILH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +156395 SMILE 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C[C@@H](O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C40H63N4O28 -1 Marvin 26.1 7 2026-09-18 +156399 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +156400 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 +156401 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +156402 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 +156406 SMILE 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InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/p-5/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1 C36H54N3O27 -5 Marvin 26.1 7 2026-09-18 +156407 InChIKey QDVVSMLRZUPDCM-NQXGSQGUSA-I Marvin 26.1 7 2026-09-18 +156409 SMILE C[C@@H]1Cc2c(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)cc(O)c2C(=O)O1 C25H34O4 0 Marvin 26.1 7 2026-09-18 +156409 InChI InChI=1S/C25H34O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21-14-19(5)29-25(28)24(21)23(27)15-22(20)26/h8,10,12,15,19,26-27H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-/m1/s1 C25H34O4 0 Marvin 26.1 7 2026-09-18 +156409 InChIKey SEDUMZIDOXQAEK-NDHADCBJSA-N Marvin 26.1 7 2026-09-18 +156410 SMILE C[C@@H]1Cc2c(C\C=C(/C)CC\C=C(/C)CC[C@@H]3OC3(C)C)c(O)cc(O)c2C(=O)O1 C25H34O5 0 Marvin 26.1 7 2026-09-18 +156410 InChI InChI=1S/C25H34O5/c1-15(7-6-8-16(2)10-12-22-25(4,5)30-22)9-11-18-19-13-17(3)29-24(28)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-27H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22+/m1/s1 C25H34O5 0 Marvin 26.1 7 2026-09-18 +156410 InChIKey XTABYFFFAONWLS-YDIHSEQDSA-N Marvin 26.1 7 2026-09-18 +156411 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)Oc3cc(O)c2C(=O)O1 C25H34O5 0 Marvin 26.1 7 2026-09-18 +156411 InChI InChI=1S/C25H34O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-20,26-27H,6-11H2,1-5H3/t13-,18+,19+,20+,24+,25+/m1/s1 C25H34O5 0 Marvin 26.1 7 2026-09-18 +156411 InChIKey LUDRFZYCQUZPEW-VAVZLDKJSA-N Marvin 26.1 7 2026-09-18 +156412 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)Oc3cc(O)c2C(=O)O1 C25H32O5 0 Marvin 26.1 7 2026-09-18 +156412 InChI InChI=1S/C25H32O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-19,26H,6-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1 C25H32O5 0 Marvin 26.1 7 2026-09-18 +156412 InChIKey CFWQLQINZAVWGP-IZCXAEKASA-N Marvin 26.1 7 2026-09-18 +156413 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)C=C[C@]45C)Oc3cc(O)c2C(=O)O1 C25H30O5 0 Marvin 26.1 7 2026-09-18 +156413 InChI InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 +156413 InChIKey KSQRSKKEHRYRCT-IZCXAEKASA-N Marvin 26.1 7 2026-09-18 +156414 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1O C25H30O6 0 Marvin 26.1 7 2026-09-18 +156414 InChI InChI=1S/C25H30O6/c1-12-21(28)19-13-10-17-24(4)8-7-18(27)23(2,3)16(24)6-9-25(17,5)31-15(13)11-14(26)20(19)22(29)30-12/h7-8,11-12,16-17,21,26,28H,6,9-10H2,1-5H3/t12-,16+,17+,21+,24+,25+/m1/s1 C25H30O6 0 Marvin 26.1 7 2026-09-18 +156414 InChIKey ZQEZDIWZMVYYDQ-FCGGSIJASA-N Marvin 26.1 7 2026-09-18 +156415 SMILE C[C@@H]1Cc2c3C[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)Oc3cc(O)c2C(=O)O1 C25H34O6 0 Marvin 26.1 7 2026-09-18 +156415 InChI InChI=1S/C25H34O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-20,26-28H,6-9,11H2,1-5H3/t12-,17+,18+,19+,20+,24+,25-/m1/s1 C25H34O6 0 Marvin 26.1 7 2026-09-18 +156415 InChIKey YMGGKEHLQJSJSU-CJVWRCMMSA-N Marvin 26.1 7 2026-09-18 +156416 SMILE C[C@@H]1Cc2c3C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)Oc3cc(O)c2C(=O)O1 C25H32O6 0 Marvin 26.1 7 2026-09-18 +156416 InChI InChI=1S/C25H32O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-18,20,26,28H,6-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 C25H32O6 0 Marvin 26.1 7 2026-09-18 +156416 InChIKey FWXJBWSYMUZVRM-GIOGGLKRSA-N Marvin 26.1 7 2026-09-18 +156417 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@@](C)(Oc3cc(O)c2C(=O)O1)[C@@H](O)C[C@H]1C(C)(C)C(=O)C=C[C@]41C C25H30O6 0 Marvin 26.1 7 2026-09-18 +156417 InChI InChI=1S/C25H30O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h6-7,10,12,17-18,20,26,28H,8-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 C25H30O6 0 Marvin 26.1 7 2026-09-18 +156417 InChIKey AUYPZMROTWAQMT-GIOGGLKRSA-N Marvin 26.1 7 2026-09-18 +156418 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1O C25H30O7 0 Marvin 26.1 7 2026-09-18 +156418 InChI InChI=1S/C25H30O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-16,18,21,26,28-29H,8,10H2,1-5H3/t11-,15+,16+,18+,21+,24+,25-/m1/s1 C25H30O7 0 Marvin 26.1 7 2026-09-18 +156418 InChIKey KCLJXKIILUZVBN-WREWNJFMSA-N Marvin 26.1 7 2026-09-18 +15642 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +15642 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +15642 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-18 +156420 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1OC(C)=O C27H32O8 0 Marvin 26.1 7 2026-09-18 +156420 InChI InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1 C27H32O8 0 Marvin 26.1 7 2026-09-18 +156420 InChIKey DYQKBALSPZQWQD-FWEFFTEASA-N Marvin 26.1 7 2026-09-18 +156439 SMILE CC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156439 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156439 InChIKey LYNVNYDEQMMNMZ-KPOKFQMXSA-I Marvin 26.1 7 2026-09-18 +156440 SMILE CCC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156440 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-13,15,18-20,24,35-36H,2,5-11H2,1,3-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156440 InChIKey AFGOUAJMIYVFTF-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 +156457 SMILE CCCC(CCC)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156457 InChI InChI=1S/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156457 InChIKey UCIOSJWVYJWBEO-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 +156458 SMILE CCC\C(=C/CC)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156458 InChI InChI=1S/C29H48N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h7,15-16,18,21-23,27,38-39H,5-6,8-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b17-7+/t18-,21-,22-,23+,27-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +156458 InChIKey HEDYLZWFAMEVGS-YKJSIDGYSA-I Marvin 26.1 7 2026-09-18 +156459 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@H]1[C@]3(C)CCC(=O)OC1(C)C C26H38O6 0 Marvin 26.1 7 2026-09-18 +156459 InChI InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 C26H38O6 0 Marvin 26.1 7 2026-09-18 +156459 InChIKey GUSKPTPZRRTGAQ-IGZQQFENSA-N Marvin 26.1 7 2026-09-18 +156460 SMILE C[C@H]1CC[C@@H]2[C@](CO)(C=CC(=O)OC2(C)C)[C@]11C[C@]2(C)[C@@H](C)[C@@H]3[C@@H]4O[C@]2(O[C@]4(C)OC3=O)O1 C25H34O8 0 Marvin 26.1 7 2026-09-18 +156460 InChI InChI=1S/C25H34O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,13-15,17-18,26H,7-8,11-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22?,23+,24-,25+/m0/s1 C25H34O8 0 Marvin 26.1 7 2026-09-18 +156460 InChIKey SWGQNGCZUALAAZ-CZYKIAKUSA-N Marvin 26.1 7 2026-09-18 +156461 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O17P3 -2 Marvin 26.1 7 2026-09-18 +156462 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3 -2 Marvin 26.1 7 2026-09-18 +156463 SMILE CN(C)c1nc2n(c[n+](C)c2c([O-])[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C13H20N5O11P2 -1 Marvin 26.1 7 2026-09-18 +156463 InChI InChI=1S/C13H21N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H3-,14,15,21,22,23,24,25,26)/p-1/t6-,8-,9-,12-/m1/s1 C13H20N5O11P2 -1 Marvin 26.1 7 2026-09-18 +156463 InChIKey PNODMPNXTCNTCY-WOUKDFQISA-M Marvin 26.1 7 2026-09-18 +156464 SMILE C[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H33O5 -1 Marvin 26.1 7 2026-09-18 +156464 InChI InChI=1S/C25H34O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1 C25H33O5 -1 Marvin 26.1 7 2026-09-18 +156464 InChIKey YBYNSKQXIRSCQF-CQOOHDILSA-M Marvin 26.1 7 2026-09-18 +156465 SMILE C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H35O5 -1 Marvin 26.1 7 2026-09-18 +156465 InChI InChI=1S/C25H36O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16-17,26H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,17-,23+,24-,25-/m0/s1 C25H35O5 -1 Marvin 26.1 7 2026-09-18 +156465 InChIKey IPYDBSMFYHWPBT-ACHAHUHRSA-M Marvin 26.1 7 2026-09-18 +156474 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[*])n2cnc3c2N=C(N)NC3=O)[C@@H](O)[C@H]1O C23H30N10O18P3 -2 Marvin 26.1 7 2026-09-18 +156475 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[*])n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C23H31N10O17P3 -1 Marvin 26.1 7 2026-09-18 +15648 SMILE Oc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +15648 InChI InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +15648 InChIKey ODMIEGVTNZNSLD-WFASDCNBSA-N Marvin 26.1 7 2026-09-18 +156482 SMILE 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InChI=1S/C43H72N2O33/c1-10-21(55)25(59)29(63)39(68-10)76-36-26(60)23(57)15(6-47)71-41(36)75-33-20(45-12(3)52)38(70-16(7-48)24(33)58)74-32-18(9-50)72-40(73-31-17(8-49)69-37(65)28(62)27(31)61)30(64)35(32)78-43(42(66)67)4-13(53)19(44-11(2)51)34(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/p-3/t10-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37?,38-,39-,40-,41-,43-/m0/s1 C43H69N2O33 -3 Marvin 26.1 7 2026-09-18 +156538 InChIKey HZUOSHNDAQUEQC-URPMETKKSA-K Marvin 26.1 7 2026-09-18 +156542 SMILE CCCCCC(=O)OCC(C)CC C11H22O2 0 Marvin 26.1 7 2026-09-18 +156542 InChI InChI=1S/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3 C11H22O2 0 Marvin 26.1 7 2026-09-18 +156542 InChIKey ZWMQVDONBUJJLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +156548 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +156548 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +156548 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-18 +156553 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H52N2O8PS -3 Marvin 26.1 7 2026-09-18 +156553 InChI InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b12-11-/t27-/m0/s1 C29H52N2O8PS -3 Marvin 26.1 7 2026-09-18 +156553 InChIKey AINKKKUPSQZPIP-VMAVNYORSA-K Marvin 26.1 7 2026-09-18 +156554 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C31H50N2O8PS -3 Marvin 26.1 7 2026-09-18 +156554 InChI InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/p-3/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1 C31H50N2O8PS -3 Marvin 26.1 7 2026-09-18 +156554 InChIKey MOJJLJJUZFXGSD-SDQDSITQSA-K Marvin 26.1 7 2026-09-18 +156567 SMILE O[C@H]([*])C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)[*] C18H28NO19P -2 Marvin 26.1 7 2026-09-18 +156578 SMILE C\C1=C/CC(O)\C(C)=C\[C@@H]2[C@H](CC\C(C)=C\CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 +156578 InChI InChI=1S/C20H32O/c1-14-7-6-8-15(2)10-12-19(21)16(3)13-18-17(11-9-14)20(18,4)5/h7,10,13,17-19,21H,6,8-9,11-12H2,1-5H3/b14-7+,15-10+,16-13+/t17-,18+,19?/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +156578 InChIKey WMRXBBBPPAWODQ-YOIVSRADSA-N Marvin 26.1 7 2026-09-18 +156580 SMILE C[C@H]1C[C@@]2(O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)C1=O C20H28O3 0 Marvin 26.1 7 2026-09-18 +156580 InChI InChI=1S/C20H28O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-16,23H,6-7,10H2,1-5H3/b11-8+,12-9+/t13-,14-,15+,16-,20+/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +156580 InChIKey IJTPHJTXFYPJHI-GPBLISQPSA-N Marvin 26.1 7 2026-09-18 +15659 SMILE [O-]C(=N)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +15659 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6+ C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +15659 InChIKey LYAHJFZLDZDIOH-SOFGYWHQSA-M Marvin 26.1 7 2026-09-18 +15660 SMILE [O-]C(=N)C(=C/c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +15660 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6- C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +15660 InChIKey LYAHJFZLDZDIOH-VURMDHGXSA-M Marvin 26.1 7 2026-09-18 +15662 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 +15662 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 +15662 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +15666 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +15666 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-18 +15666 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +15667 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +15667 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-18 +15667 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-18 +15669 SMILE [O-]C(=O)\C=C\c1ccccc1 C9H7O2 -1 Marvin 26.1 7 2026-09-18 +15669 InChI InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ C9H7O2 -1 Marvin 26.1 7 2026-09-18 +15669 InChIKey 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CCCC=O C4H8O 0 Marvin 26.1 7 2026-09-18 +15743 InChI InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 C4H8O 0 Marvin 26.1 7 2026-09-18 +15743 InChIKey ZTQSAGDEMFDKMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +15754 SMILE OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 +15754 InChI InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 +15754 InChIKey NHJUPBDCSOGIKX-NTXXKDEISA-N Marvin 26.1 7 2026-09-18 +15755 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +15755 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +15755 InChIKey BHQCQFFYRZLCQQ-KRHHAYMPSA-M Marvin 26.1 7 2026-09-18 +15759 SMILE 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[NH3+][C@@H](Cc1ccc(OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])cc1)C([O-])=O C14H17NO8P -1 Marvin 26.1 7 2026-09-18 +157701 SMILE C[NH+]=C([O-])Nc1ccc(C)c(Cl)c1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +157701 InChI InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +157701 InChIKey GUMFWXBSFOHZDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +157702 SMILE COc1ccc(NC([O-])=[NH+]C)cc1Cl C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +157702 InChI InChI=1S/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +157702 InChIKey YWHRNWZTCCNWSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +157703 SMILE C[NH+]=C([O-])Nc1ccc(Cl)cc1 C8H9ClN2O 0 Marvin 26.1 7 2026-09-18 +157703 InChI InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12) C8H9ClN2O 0 Marvin 26.1 7 2026-09-18 +157703 InChIKey XOXCBXRQHPLFNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +157704 SMILE 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InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O10 0 Marvin 26.1 7 2026-09-18 +15771 InChIKey AMBQHHVBBHTQBF-UOUCRYGSSA-N Marvin 26.1 7 2026-09-18 +157739 SMILE CSc1nc2n(cnc2c(NC\C=C(/C)CO)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C16H22N5O7PS 0 Marvin 26.1 7 2026-09-18 +157749 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CC[C@@H]2O C19H27O3 -1 Marvin 26.1 7 2026-09-18 +157749 InChI InChI=1S/C19H27O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-16,21H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,16-,18-,19-/m0/s1 C19H27O3 -1 Marvin 26.1 7 2026-09-18 +157749 InChIKey GPTTUKBLLAYCOS-DOXLZLGISA-N Marvin 26.1 7 2026-09-18 +15775 SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +15775 InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +15775 InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +157751 SMILE CC12CCC3C(CCC4CC(=O)[CH-]C(=O)C34C)C1CCC2[*] C19H26O2 -1 Marvin 26.1 7 2026-09-18 +157752 SMILE CC12CCC3C(CCC4CC(=O)CC(O)C34C)C1CCC2[*] C19H29O2 0 Marvin 26.1 7 2026-09-18 +157753 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 +157753 InChI InChI=1S/C19H30O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17?,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +157753 InChIKey MFLXKQKZFDLMMZ-KBLLDUHYSA-N Marvin 26.1 7 2026-09-18 +157754 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 +157754 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-15,17,22H,3-10H2,1-2H3/t11-,13-,14-,15-,17?,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +157754 InChIKey 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2026-09-18 +16365 SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +16365 InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +16365 InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +16367 SMILE Cn1c[nH+]c(C[C@H]([NH2+][*])C([*])=O)c1 C7H11N3O 2 Marvin 26.1 7 2026-09-18 +16368 SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +16368 InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +16368 InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +16377 SMILE CC(C)C12CC1C(C)(O)CC2 C10H18O 0 Marvin 26.1 7 2026-09-18 +16377 InChI InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +16377 InChIKey KXSDPILWMGFJMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +16379 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 +16379 InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 +16379 InChIKey VPKSATWUTVJDMY-CXCINMATSA-K Marvin 26.1 7 2026-09-18 +16382 SMILE [I-] I -1 Marvin 26.1 7 2026-09-18 +16382 InChI InChI=1S/HI/h1H/p-1 I -1 Marvin 26.1 7 2026-09-18 +16382 InChIKey XMBWDFGMSWQBCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +16383 SMILE [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 +16383 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- C6H3O6 -3 Marvin 26.1 7 2026-09-18 +16383 InChIKey GTZCVFVGUGFEME-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 +16392 SMILE OC[C@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +16392 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +16392 InChIKey CUOKHACJLGPRHD-FLRLBIABSA-N Marvin 26.1 7 2026-09-18 +16395 SMILE CC(=O)ONc1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +16395 InChI InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +16395 InChIKey NRUZSSFWZUVQMS-UHFFFAOYSA-N 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Marvin 26.1 7 2026-09-18 +166821 InChI InChI=1S/C9H14N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,13H,4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t6-,8-/m1/s1 C9H9N3O13P3 -5 Marvin 26.1 7 2026-09-18 +166821 InChIKey DGUQXKKDZHTKIE-HTRCEHHLSA-I Marvin 26.1 7 2026-09-18 +166827 SMILE NC(=O)CNc1ncnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C12H14N6O6P -1 Marvin 26.1 7 2026-09-18 +16683 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 +16683 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 +16683 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +166835 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +166835 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +166835 InChIKey YUGCAAVRZWBXEQ-FMCTZRJNSA-N Marvin 26.1 7 2026-09-18 +166836 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +166836 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +166836 InChIKey UCTLRSWJYQTBFZ-XMVWLVNMSA-N Marvin 26.1 7 2026-09-18 +166866 SMILE C\S(CC[C@H]([NH2+][*])C([*])=O)=N/C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C11H21N3O3S 2 Marvin 26.1 7 2026-09-18 +166867 SMILE C\S(CC[C@H]([NH2+][*])C([*])=O)=N/CCCC[C@H]([NH2+][*])C([*])=O C11H21N3O2S 2 Marvin 26.1 7 2026-09-18 +166868 SMILE C[C@@H](CC[C@@H]([NH2+][*])C([*])=O)NC(N)=[NH2+] C7H16N4O 2 Marvin 26.1 7 2026-09-18 +166874 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +166874 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +166874 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +166875 SMILE CC([O-])=NCC(O)c1ccc(O)c(O)c1 C10H12NO4 -1 Marvin 26.1 7 2026-09-18 +166875 InChI InChI=1S/C10H13NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,13-15H,5H2,1H3,(H,11,12)/p-1 C10H12NO4 -1 Marvin 26.1 7 2026-09-18 +166875 InChIKey WEFKVTFPZQEBGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +16688 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 +16688 InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 +16688 InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-18 +16689 SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +16689 InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +16689 InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +166900 SMILE CCCC([O-])=NCCc1ccc(O)cc1 C12H16NO2 -1 Marvin 26.1 7 2026-09-18 +166900 InChI InChI=1S/C12H17NO2/c1-2-3-12(15)13-9-8-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,13,15)/p-1 C12H16NO2 -1 Marvin 26.1 7 2026-09-18 +166900 InChIKey UCELBUIXQQYTKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +166901 SMILE CCCCCC(O)=NCCc1ccc(O)cc1 C14H21NO2 0 Marvin 26.1 7 2026-09-18 +166901 InChI InChI=1S/C14H21NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17) C14H21NO2 0 Marvin 26.1 7 2026-09-18 +166901 InChIKey OOAYUBIIDJANMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +166902 SMILE [NH3+]CC(O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +166902 InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +166902 InChIKey SFLSHLFXELFNJZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +166912 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 +166912 InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 +166912 InChIKey GLVWZDCWCRWVFM-BJLOMENOSA-K Marvin 26.1 7 2026-09-18 +166918 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C37H68NO25P2 -2 Marvin 26.1 7 2026-09-18 +16692 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C(N)=O C13H24N5O2 3 Marvin 26.1 7 2026-09-18 +166921 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16P -1 Marvin 26.1 7 2026-09-18 +166922 SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C22H37NO24P2 -2 Marvin 26.1 7 2026-09-18 +16694 SMILE OC[C@@H]1CC=C(O)C(=O)[C@H]1O C7H10O4 0 Marvin 26.1 7 2026-09-18 +16694 InChI InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1 C7H10O4 0 Marvin 26.1 7 2026-09-18 +16694 InChIKey JJEJEUFVVGEVHG-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 +166969 SMILE C[C@@H]1O[C@@H](OCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)C[C@H]1O C32H47N7O21P3S -5 Marvin 26.1 7 2026-09-18 +166969 InChI InChI=1S/C32H52N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h4,6,15-20,24-26,30-31,40-41,44-45H,5,7-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b6-4+/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1 C32H47N7O21P3S -5 Marvin 26.1 7 2026-09-18 +166969 InChIKey POHOGCSKCVODEW-BHXKPVSNSA-I Marvin 26.1 7 2026-09-18 +166973 SMILE C[C@H](CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C45H62N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166973 InChI InChI=1S/C45H67N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h9-10,12-13,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-8,11,14-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-5/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1 C45H62N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166973 InChIKey NQNMAMRMBCYUJB-XOGJWDHUSA-I Marvin 26.1 7 2026-09-18 +166974 SMILE C[C@H](CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C45H60N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166974 InChI InChI=1S/C45H65N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h8-10,12-14,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-7,11,15-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-5/b14-8+/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1 C45H60N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166974 InChIKey ULAHBGLKYQKMTI-VSHRVGAASA-I Marvin 26.1 7 2026-09-18 +166976 SMILE C[C@H](CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C43H58N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166976 InChI InChI=1S/C43H63N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-7,10-11,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,8-9,12-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-5/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 C43H58N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166976 InChIKey JCDSEEFGQRURNN-LRZHQNEJSA-I Marvin 26.1 7 2026-09-18 +166977 SMILE C[C@H](CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C43H56N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166977 InChI InChI=1S/C43H61N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-8,10-12,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,9,13-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-5/b12-8+/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 C43H56N8O22P3S -5 Marvin 26.1 7 2026-09-18 +166977 InChIKey VTPJEYVOLSJKNB-GDHXFCNSSA-I Marvin 26.1 7 2026-09-18 +166978 SMILE C[C@@H](O)CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +166978 InChI InChI=1S/C30H52N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,23-,24-,25+,29-/m1/s1 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +166978 InChIKey HBIUUUAGZIBYQB-JOQFVOQGSA-I Marvin 26.1 7 2026-09-18 +166979 SMILE C[C@@H](O)CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +166979 InChI InChI=1S/C30H50N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h7,9,16-19,23-25,29,38,41-42H,4-6,8,10-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b9-7+/t18-,19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +166979 InChIKey GWQFBUOTIWHOCA-MXZPXWEMSA-I Marvin 26.1 7 2026-09-18 +16698 SMILE NC#N CH2N2 0 Marvin 26.1 7 2026-09-18 +16698 InChI InChI=1S/CH2N2/c2-1-3/h2H2 CH2N2 0 Marvin 26.1 7 2026-09-18 +16698 InChIKey XZMCDFZZKTWFGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +166980 SMILE CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +166980 InChI InChI=1S/C28H46N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h7-8,15-17,21-23,27,38-39H,4-6,9-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b8-7+/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +166980 InChIKey PWHBHJPLLWGXPL-YSSUZGETSA-I Marvin 26.1 7 2026-09-18 +166981 SMILE C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C22H28NO7 -1 Marvin 26.1 7 2026-09-18 +166981 InChI InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/p-1/t13-,14+,18-,19-,22-/m1/s1 C22H28NO7 -1 Marvin 26.1 7 2026-09-18 +166981 InChIKey YRHZEQFAUQVVIS-FAVIALCLSA-M Marvin 26.1 7 2026-09-18 +166982 SMILE C[C@H](CCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C32H41N6O13P 0 Marvin 26.1 7 2026-09-18 +166982 InChI InChI=1S/C32H41N6O13P/c1-16(47-32-21(39)11-22(17(2)48-32)50-31(43)19-12-34-20-9-5-4-8-18(19)20)7-3-6-10-24(40)51-52(44,45)46-13-23-26(41)27(42)30(49-23)38-15-37-25-28(33)35-14-36-29(25)38/h4-5,8-9,12,14-17,21-23,26-27,30,32,34,39,41-42H,3,6-7,10-11,13H2,1-2H3,(H,44,45)(H2,33,35,36)/t16-,17+,21-,22-,23-,26-,27-,30-,32-/m1/s1 C32H41N6O13P 0 Marvin 26.1 7 2026-09-18 +166982 InChIKey FSZCUKZJWUKCBV-MNMXCXDCSA-N Marvin 26.1 7 2026-09-18 +166983 SMILE C[C@H](CCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C34H45N6O13P 0 Marvin 26.1 7 2026-09-18 +166983 InChI InChI=1S/C34H45N6O13P/c1-18(49-34-23(41)13-24(19(2)50-34)52-33(45)21-14-36-22-11-8-7-10-20(21)22)9-5-3-4-6-12-26(42)53-54(46,47)48-15-25-28(43)29(44)32(51-25)40-17-39-27-30(35)37-16-38-31(27)40/h7-8,10-11,14,16-19,23-25,28-29,32,34,36,41,43-44H,3-6,9,12-13,15H2,1-2H3,(H,46,47)(H2,35,37,38)/t18-,19+,23-,24-,25-,28-,29-,32-,34-/m1/s1 C34H45N6O13P 0 Marvin 26.1 7 2026-09-18 +166983 InChIKey PLRIDSQINZKIPR-NVBWPLLWSA-N Marvin 26.1 7 2026-09-18 +166984 SMILE C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C24H32NO7 -1 Marvin 26.1 7 2026-09-18 +166984 InChI InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)/p-1/t15-,16+,20-,21-,24-/m1/s1 C24H32NO7 -1 Marvin 26.1 7 2026-09-18 +166984 InChIKey VGNCAEIQHDZOLI-JTCUFRKPSA-M Marvin 26.1 7 2026-09-18 +166985 SMILE CCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H30N5O8P 0 Marvin 26.1 7 2026-09-18 +166985 InChI InChI=1S/C19H30N5O8P/c1-2-3-4-5-6-7-8-13(25)32-33(28,29)30-9-12-15(26)16(27)19(31-12)24-11-23-14-17(20)21-10-22-18(14)24/h10-12,15-16,19,26-27H,2-9H2,1H3,(H,28,29)(H2,20,21,22)/t12-,15-,16-,19-/m1/s1 C19H30N5O8P 0 Marvin 26.1 7 2026-09-18 +166985 InChIKey ACFJGALADOEHQX-BGIGGGFGSA-N Marvin 26.1 7 2026-09-18 +16699 SMILE OC[C@@H](O)CC(=O)C([O-])=O C5H7O5 -1 Marvin 26.1 7 2026-09-18 +16699 InChI InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 C5H7O5 -1 Marvin 26.1 7 2026-09-18 +16699 InChIKey UQIGQRSJIKIPKZ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +166995 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +166995 InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +166995 InChIKey ZNEIIZNXGCIAAL-WILLDVSMSA-N Marvin 26.1 7 2026-09-18 +166996 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 +166996 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 +166996 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-18 +166997 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-18 +166997 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-18 +166997 InChIKey IDGKMGZVTKHZDA-OSCYGWHCSA-O Marvin 26.1 7 2026-09-18 +166998 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C33H56NO7 1 Marvin 26.1 7 2026-09-18 +166998 InChI InChI=1S/C33H55NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h17-30,34-38H,5-16H2,1-4H3/p+1/t17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-/m0/s1 C33H56NO7 1 Marvin 26.1 7 2026-09-18 +166998 InChIKey JDRMNHOIHYWSFN-UGSFAPCESA-O Marvin 26.1 7 2026-09-18 +166999 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +166999 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +166999 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-18 +16700 SMILE OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 +16700 InChI InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 +16700 InChIKey XVARCVCWNFACQC-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 +16704 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +16704 InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +16704 InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +167046 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C18H31NO18P -1 Marvin 26.1 7 2026-09-18 +167047 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO16P -1 Marvin 26.1 7 2026-09-18 +167049 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2 -2 Marvin 26.1 7 2026-09-18 +167051 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +167051 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +167051 InChIKey UJXBXUSHOWRLIG-FZUJBOGNSA-L Marvin 26.1 7 2026-09-18 +167052 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +167052 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +167052 InChIKey DKHMHRQWWQWLAI-JDXLUNHGSA-K Marvin 26.1 7 2026-09-18 +167058 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167058 InChI InChI=1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167058 InChIKey LWDSDRAPSKPQDI-NEIWHQIASA-I Marvin 26.1 7 2026-09-18 +167059 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167059 InChI InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167059 InChIKey MHYJAWUBQZNCMM-OQKZBKOQSA-I Marvin 26.1 7 2026-09-18 +16706 SMILE Oc1ccccc1I C6H5IO 0 Marvin 26.1 7 2026-09-18 +16706 InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5IO 0 Marvin 26.1 7 2026-09-18 +16706 InChIKey KQDJTBPASNJQFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +16708 SMILE Nc1nc[nH]c2ncnc12 C5H5N5 0 Marvin 26.1 7 2026-09-18 +16708 InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C5H5N5 0 Marvin 26.1 7 2026-09-18 +16708 InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +16709 SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-18 +16709 InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-18 +16709 InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167096 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167096 InChI InChI=1S/C32H48N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,17-18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t17-,18-,23-,24-,25+,29-,32+/m1/s1 C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167096 InChIKey AHXWXHCFFOBYFE-ADSWQPCDSA-I Marvin 26.1 7 2026-09-18 +167100 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167100 InChI InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t18-,23-,24-,25+,29-,32+/m1/s1 C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +167100 InChIKey DSMYBMHDKFUSQW-MOQSZCTQSA-I Marvin 26.1 7 2026-09-18 +167101 SMILE C[C@@H]1CCC(=O)C(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)=C1CCC([O-])=O C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +167101 InChI InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t16-,19-,24-,25-,26+,30-/m1/s1 C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +167101 InChIKey YGPXJBGPTHBWOJ-FMCILZLBSA-H Marvin 26.1 7 2026-09-18 +167102 SMILE CC(CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167102 InChI InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-6/t17?,20-,25-,26-,27+,31-/m1/s1 C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167102 InChIKey AXSVBUFHIJJGAA-UKABSPJOSA-H Marvin 26.1 7 2026-09-18 +167103 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +167103 InChI 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InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,32+,33+,34+,35-,36+/m0/s1 C36H55O11 -1 Marvin 26.1 7 2026-09-18 +167135 InChIKey HLXPBKFHRUAJIQ-WMNZDZEASA-M Marvin 26.1 7 2026-09-18 +167136 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H45O5 -1 Marvin 26.1 7 2026-09-18 +167136 InChI InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/p-1/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 C30H45O5 -1 Marvin 26.1 7 2026-09-18 +167136 InChIKey MQUFAARYGOUYEV-UAWZMHPWSA-M Marvin 26.1 7 2026-09-18 +167137 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H56O10 0 Marvin 26.1 7 2026-09-18 +167137 InChI InChI=1S/C36H56O10/c1-31(2)13-14-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)20(15-31)19-7-8-23-32(3)11-10-24(39)33(4,18-38)22(32)9-12-34(23,5)35(19,6)16-25(36)40/h7,18,20-29,37,39-43H,8-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,32-,33-,34+,35+,36+/m0/s1 C36H56O10 0 Marvin 26.1 7 2026-09-18 +167137 InChIKey ZVZVUYATPFOSIP-GTECIAEHSA-N Marvin 26.1 7 2026-09-18 +167138 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C25H42O 0 Marvin 26.1 7 2026-09-18 +167138 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19+ C25H42O 0 Marvin 26.1 7 2026-09-18 +167138 InChIKey YHTCXUSSQJMLQD-GIXZANJISA-N Marvin 26.1 7 2026-09-18 +167139 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-18 +167139 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19- C25H42O 0 Marvin 26.1 7 2026-09-18 +167139 InChIKey YHTCXUSSQJMLQD-FBKZNXDGSA-N Marvin 26.1 7 2026-09-18 +167140 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +167140 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +167140 InChIKey WZXSCLOEBAZOTJ-AIXVZFPVSA-K Marvin 26.1 7 2026-09-18 +167141 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@@H](O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +167141 InChI 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Marvin 26.1 7 2026-09-18 +167172 SMILE CC(C)c1ccc(O)cc1 C9H12O 0 Marvin 26.1 7 2026-09-18 +167172 InChI InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +167172 InChIKey YQUQWHNMBPIWGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167173 SMILE CC(C)c1ccc(OS([O-])(=O)=O)cc1 C9H11O4S -1 Marvin 26.1 7 2026-09-18 +167173 InChI InChI=1S/C9H12O4S/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h3-7H,1-2H3,(H,10,11,12)/p-1 C9H11O4S -1 Marvin 26.1 7 2026-09-18 +167173 InChIKey ATVYHUAANHMUAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167174 SMILE Oc1ccc2[nH]cc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)c2c1 C15H18N3O3 1 Marvin 26.1 7 2026-09-18 +167175 SMILE Oc1ccc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)cc1O C13H17N2O4 1 Marvin 26.1 7 2026-09-18 +167177 SMILE C\C(CC\C=C(/C)CC\C=C(/C)CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CO C25H44O2 0 Marvin 26.1 7 2026-09-18 +167177 InChI InChI=1S/C25H44O2/c1-20(11-8-13-22(3)16-19-26)10-7-12-21(2)14-15-23-24(4,5)17-9-18-25(23,6)27/h11-12,16,23,26-27H,7-10,13-15,17-19H2,1-6H3/b20-11+,21-12+,22-16+/t23-,25-/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-18 +167177 InChIKey QUPQWMJLAYCBOI-VHJBELJQSA-N Marvin 26.1 7 2026-09-18 +167178 SMILE O[C@@H](CNC(=O)CC[C@H]([NH2+][*])C([*])=O)c1ccc(O)c(O)c1 C13H17N2O5 1 Marvin 26.1 7 2026-09-18 +167179 SMILE [*][NH2+][C@@H](CCC(=O)NCCc1c[nH]c[nH+]1)C([*])=O C10H16N4O2 2 Marvin 26.1 7 2026-09-18 +167181 SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])([*])=O)O1 C15H22O16P3 -3 Marvin 26.1 7 2026-09-18 +16719 SMILE CC1(C)COC(=O)[C@@H]1O C6H10O3 0 Marvin 26.1 7 2026-09-18 +16719 InChI InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +16719 InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +167191 SMILE [NH3+]CCC1=CC(=O)C(=O)C=C1 C8H10NO2 1 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +167197 InChIKey VXKQSRPQKITLKD-OOMRTMTCSA-J Marvin 26.1 7 2026-09-18 +167198 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])([*])=O)O[C@@H]([*])[C@@H]3O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)[C@H]2O)C(=O)N1 C43H53N16O33P5 -4 Marvin 26.1 7 2026-09-18 +16723 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-18 +16723 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-18 +16723 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +16724 SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +16724 InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +16724 InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +16727 SMILE [O-]C(=O)\C=C/C(=O)CC(=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +16727 InChI InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1- C7H4O6 -2 Marvin 26.1 7 2026-09-18 +16727 InChIKey AZCFLHZUFANAOR-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +16730 SMILE CC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 +16730 InChI InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/p-1/t10-,11-/m1/s1 C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 +16730 InChIKey VVOIFRARHIZCJD-GHMZBOCLSA-M Marvin 26.1 7 2026-09-18 +167304 SMILE C[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H](O)C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H46N5O12PS 2 Marvin 26.1 7 2026-09-18 +167307 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C[C@H](O)[C@@H]1Cc2ccc(O)c(O)c2C[NH2+]1 C27H44N5O12PS 2 Marvin 26.1 7 2026-09-18 +16731 SMILE O=C\C=C\c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-18 +16731 InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ C9H8O 0 Marvin 26.1 7 2026-09-18 +16731 InChIKey KJPRLNWUNMBNBZ-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +167322 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C14H27N5O6 2 Marvin 26.1 7 2026-09-18 +167323 SMILE CC1(C)C[C@H]2[C@@H]1CC[C@](C)(O)[C@H]1CC[C@]21C C15H26O 0 Marvin 26.1 7 2026-09-18 +167323 InChI InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +167323 InChIKey CPLGPDHGFNXBOA-JVSQWTDWSA-N Marvin 26.1 7 2026-09-18 +167324 SMILE C[C@@H]1CC[C@@H](C(C)(C)O)[C@]11CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-18 +167324 InChI InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +167324 InChIKey XDVDHFJMCJWDPI-VNHYZAJKSA-N Marvin 26.1 7 2026-09-18 +16737 SMILE CN1CC([O-])=NC1=[NH2+] C4H7N3O 0 Marvin 26.1 7 2026-09-18 +16737 InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C4H7N3O 0 Marvin 26.1 7 2026-09-18 +16737 InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167379 SMILE C[C@H]1CC[C@H]2[C@H]1CC(C)(C)C\C2=C(\C)CO C15H26O 0 Marvin 26.1 7 2026-09-18 +167379 InChI InChI=1S/C15H26O/c1-10-5-6-12-13(10)7-15(3,4)8-14(12)11(2)9-16/h10,12-13,16H,5-9H2,1-4H3/b14-11+/t10-,12-,13-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +167379 InChIKey DJBXKQSFHIRXRM-JRYBIPSHSA-N Marvin 26.1 7 2026-09-18 +16738 SMILE Oc1ccc(Cl)cc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 +16738 InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 +16738 InChIKey HFZWRUODUSTPEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167380 SMILE CC1=CC[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-18 +167380 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12+,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +167380 InChIKey LOWGZUQIXFZBPD-KYEXWDHISA-N Marvin 26.1 7 2026-09-18 +167381 SMILE C[C@@H]1CC[C@@H]2C1=CC(C)(C)C[C@H]1C[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-18 +167381 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h9-11,13H,5-8H2,1-4H3/t10-,11+,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +167381 InChIKey FCQGZOYPTSMOOM-NDPMZMCLSA-N Marvin 26.1 7 2026-09-18 +167385 SMILE Cc1c(O)cc(O)c(C([O-])=O)c1CO C9H9O5 -1 Marvin 26.1 7 2026-09-18 +167385 InChI InChI=1S/C9H10O5/c1-4-5(3-10)8(9(13)14)7(12)2-6(4)11/h2,10-12H,3H2,1H3,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +167385 InChIKey FNQLRCIVBGMHTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167386 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c2C(=O)OCc2c(C)c1O C24H32O4 0 Marvin 26.1 7 2026-09-18 +167386 InChI InChI=1S/C24H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(25)18(5)20-14-28-24(27)21(20)23(19)26/h8,10,12,25-26H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+ C24H32O4 0 Marvin 26.1 7 2026-09-18 +167386 InChIKey HKULYCOWDDIJCV-JTCWOHKRSA-N Marvin 26.1 7 2026-09-18 +167389 SMILE C\C(CC\C=C(/C)CCC([O-])=O)=C/Cc1c(O)c2C(=O)OCc2c(C)c1O C21H25O6 -1 Marvin 26.1 7 2026-09-18 +167389 InChI InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23)/p-1/b12-7+,13-6+ C21H25O6 -1 Marvin 26.1 7 2026-09-18 +167389 InChIKey LFMVGCLSSWANEO-GTAKWKLUSA-M Marvin 26.1 7 2026-09-18 +16739 SMILE [O-]C(=O)c1ccco1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 +16739 InChI InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 +16739 InChIKey SMNDYUVBFMFKNZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167390 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)CCC([O-])=O C22H27O6 -1 Marvin 26.1 7 2026-09-18 +167390 InChI InChI=1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/p-1/b13-8+,14-7+ C22H27O6 -1 Marvin 26.1 7 2026-09-18 +167390 InChIKey NEGCNVRPGPHOAR-CCLLZULESA-M Marvin 26.1 7 2026-09-18 +16744 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 +16744 InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +16744 InChIKey LCXMRSLFWMMCAS-WRJHFWDFSA-N Marvin 26.1 7 2026-09-18 +167445 SMILE C[C@@H]1O[C@@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@H]1O C12H24N4O5 2 Marvin 26.1 7 2026-09-18 +167446 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H56N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167446 InChI InChI=1S/C43H62N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-10,21-22,28,34,36-37,41,53-55H,7-8,11-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/b23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1 C43H56N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167446 InChIKey ZISNXSVFWCUBME-JYPJTZHNSA-H Marvin 26.1 7 2026-09-18 +167447 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C38H48N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167447 InChI InChI=1S/C38H54N7O21P3S/c1-19(6-8-21-28(48)26-22(14-61-37(26)52)20(2)30(21)60-5)7-9-25(47)70-13-12-40-24(46)10-11-41-35(51)32(50)38(3,4)16-63-69(58,59)66-68(56,57)62-15-23-31(65-67(53,54)55)29(49)36(64-23)45-18-44-27-33(39)42-17-43-34(27)45/h6,17-18,23,29,31-32,36,48-50H,7-16H2,1-5H3,(H,40,46)(H,41,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-6/b19-6+/t23-,29-,31-,32+,36-/m1/s1 C38H48N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167447 InChIKey RZGVYPYOUBIPOV-NMQLJLOUSA-H Marvin 26.1 7 2026-09-18 +167448 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C25H48O12P -1 Marvin 26.1 7 2026-09-18 +167448 InChI InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/p-1/t18-,20-,21-,22+,23-,24-,25-/m1/s1 C25H48O12P -1 Marvin 26.1 7 2026-09-18 +167448 InChIKey NUDRHGDMWNFXMD-OAOCPRPWSA-M Marvin 26.1 7 2026-09-18 +167452 SMILE C[C@@H](O)C\C=C\CCCCCCCC\C=C\C(\O)=N\CCCCC([O-])=O C21H36NO4 -1 Marvin 26.1 7 2026-09-18 +167452 InChI InChI=1S/C21H37NO4/c1-19(23)15-11-9-7-5-3-2-4-6-8-10-12-16-20(24)22-18-14-13-17-21(25)26/h9,11-12,16,19,23H,2-8,10,13-15,17-18H2,1H3,(H,22,24)(H,25,26)/p-1/b11-9+,16-12+/t19-/m1/s1 C21H36NO4 -1 Marvin 26.1 7 2026-09-18 +167452 InChIKey OFAIMODNBSGXLZ-YJLSBPSSSA-M Marvin 26.1 7 2026-09-18 +167453 SMILE C[C@@H](O)C\C=C\CCCCCCCCCC\C=C\C(\O)=N\CCCCC([O-])=O C23H40NO4 -1 Marvin 26.1 7 2026-09-18 +167453 InChI InChI=1S/C23H41NO4/c1-21(25)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(26)24-20-16-15-19-23(27)28/h11,13-14,18,21,25H,2-10,12,15-17,19-20H2,1H3,(H,24,26)(H,27,28)/p-1/b13-11+,18-14+/t21-/m1/s1 C23H40NO4 -1 Marvin 26.1 7 2026-09-18 +167453 InChIKey SHJUILIXISHHRJ-CSTGAESGSA-M Marvin 26.1 7 2026-09-18 +167454 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-18 +167454 InChI InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-18 +167454 InChIKey FSKFLBQJBSQQKA-DMZCBJAKSA-M Marvin 26.1 7 2026-09-18 +167456 SMILE C[C@H](O)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C12H13NO4 -2 Marvin 26.1 7 2026-09-18 +167456 InChI InChI=1S/C12H15NO4/c1-8(14)11(15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/t8-,10-/m0/s1 C12H13NO4 -2 Marvin 26.1 7 2026-09-18 +167456 InChIKey IIRJJZHHNGABMQ-WPRPVWTQSA-L Marvin 26.1 7 2026-09-18 +16746 SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-18 +16746 InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-18 +16746 InChIKey RDJUHLUBPADHNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167462 SMILE CC[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +167463 SMILE Nc1ccc(O)cc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +167463 InChI InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +167463 InChIKey HYNQTSZBTIOFKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167464 SMILE Oc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1 C16H12NO5 -1 Marvin 26.1 7 2026-09-18 +167464 InChI InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C16H12NO5 -1 Marvin 26.1 7 2026-09-18 +167464 InChIKey QGUMNWHANDITDB-FPYGCLRLSA-M Marvin 26.1 7 2026-09-18 +167465 SMILE COc1cc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)ccc1O C17H14NO6 -1 Marvin 26.1 7 2026-09-18 +167465 InChI InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/p-1/b7-3+ C17H14NO6 -1 Marvin 26.1 7 2026-09-18 +167465 InChIKey JXFZHMCSCYADIX-XVNBXDOJSA-M Marvin 26.1 7 2026-09-18 +167466 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H16N4O9 -2 Marvin 26.1 7 2026-09-18 +167466 InChI InChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/p-2/t4-,5+,8+,9+,12+/m0/s1 C13H16N4O9 -2 Marvin 26.1 7 2026-09-18 +167466 InChIKey XNKLTOHYNRQCLJ-ZZZDFHIKSA-L Marvin 26.1 7 2026-09-18 +167467 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 +167467 InChI InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 +167467 InChIKey NIIZNTCKIIHQLM-PQZFNBIFSA-L Marvin 26.1 7 2026-09-18 +167468 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +167468 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)65(61(71)59(46-69)81-67)82-66-63(73)62(72)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62+,63+,64-,65+,66-,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +167468 InChIKey WQMUJTCEWOGKHQ-ZXWKMAPNSA-L Marvin 26.1 7 2026-09-18 +167469 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +167469 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +167469 InChIKey PWFHKWYTYWTQSK-WLNJILEOSA-L Marvin 26.1 7 2026-09-18 +167470 SMILE C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +167470 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +167470 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-L Marvin 26.1 7 2026-09-18 +167471 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +167471 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-72-68(83)69(64(79)61(47-76)90-72)92-73-70(66(81)63(78)60(46-75)91-73)93-71-67(82)65(80)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69+,70+,71-,72-,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +167471 InChIKey NIYYKFGGDBVUEX-LLHSJKRMSA-L Marvin 26.1 7 2026-09-18 +167472 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C79H130O26P2 -2 Marvin 26.1 7 2026-09-18 +167472 InChI InChI=1S/C79H132O26P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-96-106(92,93)105-107(94,95)104-77-72(91)73(67(86)63(48-82)98-77)101-78-75(70(89)66(85)61(46-80)99-78)103-79-74(69(88)65(84)62(47-81)100-79)102-76-71(90)68(87)64(83)60(13)97-76/h24,26,28,30,32,34,36,38,40,42,44,60-91H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,92,93)(H,94,95)/p-2/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t60-,61+,62+,63+,64-,65+,66+,67-,68+,69-,70-,71+,72+,73-,74-,75-,76-,77+,78+,79+/m0/s1 C79H130O26P2 -2 Marvin 26.1 7 2026-09-18 +167472 InChIKey ACQGDWIIHAHMOT-LMARRCNHSA-L Marvin 26.1 7 2026-09-18 +167476 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 +167476 InChI InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 +167476 InChIKey SJKBAJLKHOPUHW-NNRGKNABSA-K Marvin 26.1 7 2026-09-18 +167477 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H28N2O16P -5 Marvin 26.1 7 2026-09-18 +167477 InChI InChI=1S/C19H33N2O16P/c1-6(17(27)28)34-16-12(21-8(3)24)19(36-10(13(16)25)5-33-38(30,31)32)37-15-9(4-22)35-18(29)11(14(15)26)20-7(2)23/h6,9-16,18-19,22,25-26,29H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)(H2,30,31,32)/p-5/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H28N2O16P -5 Marvin 26.1 7 2026-09-18 +167477 InChIKey XQLZNTOJYKUHKQ-NNRGKNABSA-I Marvin 26.1 7 2026-09-18 +167478 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +167478 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +167478 InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-18 +167479 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +167479 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +167479 InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-18 +167480 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +167480 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +167480 InChIKey DAFUFNRZWDWXJP-JRHDEHKPSA-F Marvin 26.1 7 2026-09-18 +167487 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2cc1O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +167487 InChI InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +167487 InChIKey ATHWSPHADLLZSS-PXNSSMCTSA-M Marvin 26.1 7 2026-09-18 +167488 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C=O)C1 C20H30O 0 Marvin 26.1 7 2026-09-18 +167488 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,4)10-5-11-20(17,18)13-21/h6,13-14,18H,5,7-12H2,1-4H3/t18-,20-/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +167488 InChIKey DXZVYKQSBOZWKK-ICSRJNTNSA-N Marvin 26.1 7 2026-09-18 +167490 SMILE C[NH2+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 +167490 InChI InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 +167490 InChIKey QZIWDCLHLOADPK-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +167491 SMILE C[NH2+][C@H](Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 +167491 InChI InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m1/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 +167491 InChIKey QZIWDCLHLOADPK-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +167492 SMILE Oc1ccc2C[C@H](NCc2c1O)C([O-])=O C10H10NO4 -1 Marvin 26.1 7 2026-09-18 +167492 InChI InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/p-1/t7-/m0/s1 C10H10NO4 -1 Marvin 26.1 7 2026-09-18 +167492 InChIKey HFMTZGXVYGDMEC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +167493 SMILE Oc1ccc2C[C@@H](NCc2c1O)C([O-])=O C10H10NO4 -1 Marvin 26.1 7 2026-09-18 +167493 InChI InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/p-1/t7-/m1/s1 C10H10NO4 -1 Marvin 26.1 7 2026-09-18 +167493 InChIKey HFMTZGXVYGDMEC-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +167496 SMILE CC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)[CH-]1 C20H29O -1 Marvin 26.1 7 2026-09-18 +167496 InChI InChI=1S/C20H29O/c1-13(2)15-11-14-7-8-17-19(3,4)9-6-10-20(17,5)18(14)16(21)12-15/h11-13,17H,6-10H2,1-5H3/q-1/t17-,20-/m0/s1 C20H29O -1 Marvin 26.1 7 2026-09-18 +167496 InChIKey VVOYUEITWRFPSA-PXNSSMCTSA-N Marvin 26.1 7 2026-09-18 +16750 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +16750 InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +16750 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +16751 SMILE OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +16751 InChI InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +16751 InChIKey WOHYVFWWTVNXTP-QPEGTHMASA-N Marvin 26.1 7 2026-09-18 +167511 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC4=C(C)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 +167511 InChI InChI=1S/C25H40/c1-15(2)17-9-10-23(4)11-12-24(5)13-18-16(3)7-8-19(18)25(6)14-20(25)22(24)21(17)23/h15,17,19-22H,7-14H2,1-6H3/t17-,19-,20-,21+,22+,23+,24-,25+/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +167511 InChIKey LJBOQHBHJKFMQV-OMNLMRHKSA-N Marvin 26.1 7 2026-09-18 +167512 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O C25H37O3 -1 Marvin 26.1 7 2026-09-18 +167512 InChI InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/p-1/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1 C25H37O3 -1 Marvin 26.1 7 2026-09-18 +167512 InChIKey IVOQOKYIPJPDKP-LQAIXYHKSA-M Marvin 26.1 7 2026-09-18 +167513 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O)C([O-])=O C25H34O4 -2 Marvin 26.1 7 2026-09-18 +167513 InChI InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/p-2/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1 C25H34O4 -2 Marvin 26.1 7 2026-09-18 +167513 InChIKey VHYIXEUPLWPJOV-JZHZUCQKSA-L Marvin 26.1 7 2026-09-18 +167514 SMILE CC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O C25H37O4 -1 Marvin 26.1 7 2026-09-18 +167514 InChI InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/p-1/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1 C25H37O4 -1 Marvin 26.1 7 2026-09-18 +167514 InChIKey HOJAIZSMUNKBJQ-SXFKLJQYSA-M Marvin 26.1 7 2026-09-18 +167518 SMILE CC(C)[C@@H]1CC[C@@]2(C)CC3=C(C)[C@]4(C)CC[C@H]5[C@H](C)CC[C@@]45[C@H]3C[C@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 +167518 InChI InChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +167518 InChIKey KZVSASHATZZHHJ-SBISLLLRSA-N Marvin 26.1 7 2026-09-18 +167519 SMILE CC(C)[C@@H]1CC[C@]2(CC3=C(C)[C@]4(C)CC[C@H]5[C@H](C)CC[C@@]45[C@H]3C[C@H]12)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-18 +167519 InChI InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-18 +167519 InChIKey XXBPHKHKRDOYCF-JSCOTLTNSA-M Marvin 26.1 7 2026-09-18 +167525 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO16P -2 Marvin 26.1 7 2026-09-18 +167525 InChI InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-2/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54+/m0/s1 C54H104NO16P -2 Marvin 26.1 7 2026-09-18 +167525 InChIKey GZIVPMFXRVKOKZ-AZNKRKKUSA-L Marvin 26.1 7 2026-09-18 +16753 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 +16753 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 +16753 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +167541 SMILE CCCCC(O)CCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +167541 InChI InChI=1S/C12H24O3/c1-2-3-8-11(13)9-6-4-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +167541 InChIKey PPHSOXADSWJILD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167542 SMILE CCC(O)CCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +167542 InChI InChI=1S/C12H24O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +167542 InChIKey GBMPJGRZJKHERD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167543 SMILE CCCC(O)CCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +167543 InChI InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +167543 InChIKey XKNUGGWMUJBFJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167544 SMILE CCCCCC(O)CCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167544 InChI InChI=1S/C14H28O3/c1-2-3-7-10-13(15)11-8-5-4-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167544 InChIKey KRUIJHPTWXBHHE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167545 SMILE CCCCC(O)CCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167545 InChI InChI=1S/C14H28O3/c1-2-3-10-13(15)11-8-6-4-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167545 InChIKey WWQJYRLZAYKMGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167546 SMILE CCC(O)CCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167546 InChI InChI=1S/C14H28O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167546 InChIKey CNFJMOLKOFPBNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167547 SMILE CCCC(O)CCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167547 InChI InChI=1S/C14H28O3/c1-2-10-13(15)11-8-6-4-3-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +167547 InChIKey DMCZWEUMVOFXBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167548 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12 C25H38O3 0 Marvin 26.1 7 2026-09-18 +167548 InChI InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19+,20-,21-,23+,24+,25+/m0/s1 C25H38O3 0 Marvin 26.1 7 2026-09-18 +167548 InChIKey PLWMYIADTRHIMY-BNFAVABNSA-N Marvin 26.1 7 2026-09-18 +167549 SMILE C\C=C(/C)CCCCCCC\C=C/C=C/C=C\Cc1cc(O)cc(O)c1 C24H34O2 0 Marvin 26.1 7 2026-09-18 +167549 InChI InChI=1S/C24H34O2/c1-3-21(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-23(25)20-24(26)19-22/h3,5,7,9,11,13,15,18-20,25-26H,4,6,8,10,12,14,16-17H2,1-2H3/b7-5-,11-9+,15-13-,21-3+ C24H34O2 0 Marvin 26.1 7 2026-09-18 +167549 InChIKey IBTUEOUYYLIJLK-LOFTVMHWSA-N Marvin 26.1 7 2026-09-18 +167551 SMILE C\C=C(\CCCCCCC\C=C/C=C/C=C\Cc1cc(O)cc(O)c1)C([O-])=O C24H31O4 -1 Marvin 26.1 7 2026-09-18 +167551 InChI InChI=1S/C24H32O4/c1-2-21(24(27)28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(25)19-23(26)18-20/h2-3,5,7,9,11,13,17-19,25-26H,4,6,8,10,12,14-16H2,1H3,(H,27,28)/p-1/b5-3-,9-7+,13-11-,21-2- C24H31O4 -1 Marvin 26.1 7 2026-09-18 +167551 InChIKey KNXPXXWZSYPYFN-VQJZLJOXSA-M Marvin 26.1 7 2026-09-18 +167552 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 +167552 InChI InChI=1S/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16,18H,6H2,1H3,(H,17,20)/p-1/b13-8-/t12-/m0/s1 C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 +167552 InChIKey ADTDXFWSOBUFSD-OEMOTLHWSA-M Marvin 26.1 7 2026-09-18 +167554 SMILE CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 +167554 InChI InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 +167554 InChIKey HRHJHXJQMNWQTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167558 SMILE C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O C21H33O3 -1 Marvin 26.1 7 2026-09-18 +167558 InChI InChI=1S/C21H34O3/c1-3-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)18-21(23)24/h3,5,7,9,11,13,15,20,22H,4,6,8,10,12,14,16-18H2,1-2H3,(H,23,24)/p-1/b7-5-,11-9+,15-13-,19-3+/t20-/m1/s1 C21H33O3 -1 Marvin 26.1 7 2026-09-18 +167558 InChIKey FPUNLEAKMBDJNH-ZVJVAIEISA-M Marvin 26.1 7 2026-09-18 +167577 SMILE Oc1ccc(\[NH+]=C(/[O-])\C=C\c2ccc(O)c(O)c2)c(c1)C([O-])=O C16H12NO6 -1 Marvin 26.1 7 2026-09-18 +167577 InChI InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/p-1/b6-2+ C16H12NO6 -1 Marvin 26.1 7 2026-09-18 +167577 InChIKey IDUUXROOZBOOPH-QHHAFSJGSA-M Marvin 26.1 7 2026-09-18 +167582 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](OC(C)=O)[C@H](O)[C@H]1O C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 +167582 InChI InChI=1S/C81H134O27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-98-109(94,95)108-110(96,97)107-78-73(93)74(69(89)65(49-84)101-78)104-80-76(71(91)67(87)63(47-82)102-80)106-81-77(72(92)68(88)64(48-83)103-81)105-79-75(100-62(14)85)70(90)66(86)61(13)99-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-84,86-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,94,95)(H,96,97)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66-,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78+,79-,80+,81+/m0/s1 C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 +167582 InChIKey VMZHJYXTZIBKAT-PHNFHCGCSA-L Marvin 26.1 7 2026-09-18 +16760 SMILE Oc1ccc2ccc3ccccc3c2c1O C14H10O2 0 Marvin 26.1 7 2026-09-18 +16760 InChI InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-18 +16760 InChIKey RLZZZVKAURTHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167601 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3O)[C@@H]2OC(C)=O)[C@H](O)C[C@H]1O C87H142O30P2 -2 Marvin 26.1 7 2026-09-18 +167601 InChI InChI=1S/C87H144O30P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-105-118(101,102)117-119(103,104)116-84-77(100)78(74(97)70(51-90)109-84)112-85-80(75(98)72(95)68(49-88)110-85)114-86-81(76(99)73(96)69(50-89)111-86)115-87-82(108-65(15)91)79(71(94)64(14)107-87)113-83-67(93)48-66(92)63(13)106-83/h26,28,30,32,34,36,38,40,42,44,46,63-64,66-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,101,102)(H,103,104)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,64+,66-,67-,68-,69-,70-,71+,72-,73-,74+,75+,76+,77-,78+,79-,80+,81+,82-,83-,84-,85-,86-,87+/m1/s1 C87H142O30P2 -2 Marvin 26.1 7 2026-09-18 +167601 InChIKey DIOSJYAHXQXREE-JPDDABNASA-L Marvin 26.1 7 2026-09-18 +167609 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1O[*] C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 +167610 SMILE CCC(C)CC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 +167610 InChI InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 +167610 InChIKey IGIDLTISMCAULB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167611 SMILE CCCC(C)C([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 +167611 InChI InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 +167611 InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167612 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C22H31N5O23P4 -3 Marvin 26.1 7 2026-09-18 +167613 SMILE CCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +167613 InChI InChI=1S/C27H46N7O17P3S/c1-5-15(2)10-18(36)55-9-8-29-17(35)6-7-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +167613 InChIKey MJSAQAWCQFOQKK-SNIDVWGTSA-I Marvin 26.1 7 2026-09-18 +167614 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1O[*] C23H33N5O23P4 -3 Marvin 26.1 7 2026-09-18 +167615 SMILE CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +167615 InChI InChI=1S/C27H46N7O17P3S/c1-5-6-15(2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,36-37H,5-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t15?,16-,19-,20-,21+,25-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +167615 InChIKey LHPULTTWLKQXCY-XGGCCDIMSA-I Marvin 26.1 7 2026-09-18 +167616 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 +167617 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3 -3 Marvin 26.1 7 2026-09-18 +167618 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O13P3 -3 Marvin 26.1 7 2026-09-18 +167623 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3 -2 Marvin 26.1 7 2026-09-18 +167627 SMILE S.S.[Fe+].[Fe+].[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C40H56Fe2N12O24S6 -10 Marvin 26.1 7 2026-09-18 +167627 InChI InChI=1S/4C10H17N3O6S.2Fe.2H2S/c4*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;;;/h4*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);;;2*1H2/q;;;;2*+1;;/p-12/t4*5-,6-;;;;/m0000..../s1 C40H56Fe2N12O24S6 -10 Marvin 26.1 7 2026-09-18 +167627 InChIKey NOMBURWOVSHMGS-JKYQTTSOSA-B Marvin 26.1 7 2026-09-18 +16763 SMILE CCC(=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +16763 InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +16763 InChIKey TYEYBOSBBBHJIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167645 SMILE O=C1CC[NH+]2CCCC[C@@H]12 C8H14NO 1 Marvin 26.1 7 2026-09-18 +167645 InChI InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/p+1/t7-/m0/s1 C8H14NO 1 Marvin 26.1 7 2026-09-18 +167645 InChIKey GSQLNIVPNDDIHU-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 +16767 SMILE Nc1ccc(Cl)c(Cl)c1 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 +16767 InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 +16767 InChIKey SDYWXFYBZPNOFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +167675 SMILE O[C@@H]1CC[NH+]2CCCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-18 +167675 InChI InChI=1S/C8H15NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7-8,10H,1-6H2/p+1/t7-,8+/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 +167675 InChIKey IATZHJGSCGLJSL-JGVFFNPUSA-O Marvin 26.1 7 2026-09-18 +167676 SMILE O[C@H]1CC[NH+]2CCCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-18 +167676 InChI InChI=1S/C8H15NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 +167676 InChIKey IATZHJGSCGLJSL-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 +16768 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 +16768 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 +16768 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-18 +167682 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/C[C@]1(C)C(C)=C(C([O-])=O)C([O-])=C(C)C1=O C25H34O5 -2 Marvin 26.1 7 2026-09-18 +167682 InChI InChI=1S/C25H36O5/c1-15(11-12-19-24(5,6)30-19)9-8-10-16(2)13-14-25(7)18(4)20(23(28)29)21(26)17(3)22(25)27/h9,13,19,26H,8,10-12,14H2,1-7H3,(H,28,29)/p-2/b15-9+,16-13+/t19-,25+/m0/s1 C25H34O5 -2 Marvin 26.1 7 2026-09-18 +167682 InChIKey UAGATZVLKBZLFU-RKWYXZQCSA-L Marvin 26.1 7 2026-09-18 +167683 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C C26H38O5 0 Marvin 26.1 7 2026-09-18 +167683 InChI InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 C26H38O5 0 Marvin 26.1 7 2026-09-18 +167683 InChIKey XKJJMXDQESYKLS-IGZQQFENSA-N Marvin 26.1 7 2026-09-18 +167684 SMILE C[C@H]1CC[C@@H]2[C@](C)(CCC(=O)OC2(C)C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H33O6 -1 Marvin 26.1 7 2026-09-18 +167684 InChI InChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1 C25H33O6 -1 Marvin 26.1 7 2026-09-18 +167684 InChIKey CQIYAXMUJHIADR-CQOOHDILSA-M Marvin 26.1 7 2026-09-18 +167685 SMILE COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@H]1[C@]3(C)CCC(=O)OC1(C)C C26H36O6 0 Marvin 26.1 7 2026-09-18 +167685 InChI InChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1 C26H36O6 0 Marvin 26.1 7 2026-09-18 +167685 InChIKey YQWBCSIREWBSHS-MNKLQMRISA-N Marvin 26.1 7 2026-09-18 +167687 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@@]34O[C@@]2(OOC[C@@]32CCC(=O)OC(C)(C)[C@@H]2CC[C@@H]4C)[C@](C)(O)C1=O C26H38O9 0 Marvin 26.1 7 2026-09-18 +167687 InChI InChI=1S/C26H38O9/c1-14-8-9-16-21(3,4)33-17(27)10-11-24(16)13-32-35-26-22(5,12-25(14,24)34-26)15(2)18(20(29)31-7)19(28)23(26,6)30/h14-16,18,30H,8-13H2,1-7H3/t14-,15-,16-,18-,22+,23+,24+,25-,26-/m0/s1 C26H38O9 0 Marvin 26.1 7 2026-09-18 +167687 InChIKey FKVSHWDGJOLCOC-QLDZKYQNSA-N Marvin 26.1 7 2026-09-18 +167688 SMILE C[C@H]1CC[C@@H]2[C@@]3(CCC(=O)OC2(C)C)COO[C@@]24O[C@@]13C[C@]2(C)[C@@H](C)[C@@H]1[C@H](O)[C@@]4(C)OC1=O C25H36O8 0 Marvin 26.1 7 2026-09-18 +167688 InChI InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1 C25H36O8 0 Marvin 26.1 7 2026-09-18 +167688 InChIKey YEXJTWSPGCSJNA-WYVMSHAGSA-N Marvin 26.1 7 2026-09-18 +167689 SMILE C[C@H]1CC[C@@H]2[C@]3(CO[C@@]45O[C@@]13C[C@]4(C)[C@@H](C)[C@@H]1[C@H](O)[C@@](C)(OC1=O)O5)CCC(=O)OC2(C)C C25H36O8 0 Marvin 26.1 7 2026-09-18 +167689 InChI InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-25-21(5,11-24(13,23)33-25)14(2)17-18(27)22(6,32-25)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25-/m0/s1 C25H36O8 0 Marvin 26.1 7 2026-09-18 +167689 InChIKey WIDQCQPZDGKHGX-DHFAPYKTSA-N Marvin 26.1 7 2026-09-18 +16769 SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +16769 InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +16769 InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +167691 SMILE COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C C26H36O5 0 Marvin 26.1 7 2026-09-18 +167691 InChI InChI=1S/C26H36O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1 C26H36O5 0 Marvin 26.1 7 2026-09-18 +167691 InChIKey WZDKBDIIRCLIKU-MNKLQMRISA-N Marvin 26.1 7 2026-09-18 +167709 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=C\C(=C\C(C)C)N=C1[O-] C26H36NO2 -1 Marvin 26.1 7 2026-09-18 +167709 InChI InChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/p-1/b17-8+,19-11-/t16-,21+,22-,23+,26+/m1/s1 C26H36NO2 -1 Marvin 26.1 7 2026-09-18 +167709 InChIKey TXVWNUBEANXHMB-FXVWVMPXSA-M Marvin 26.1 7 2026-09-18 +167712 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H30O6 0 Marvin 26.1 7 2026-09-18 +167712 InChI InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 +167712 InChIKey PAOHIYZPMWDBLO-IDOJSZHESA-N Marvin 26.1 7 2026-09-18 +167713 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29ClO6 0 Marvin 26.1 7 2026-09-18 +167713 InChI InChI=1S/C23H29ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 C23H29ClO6 0 Marvin 26.1 7 2026-09-18 +167713 InChIKey NSKSXJALDJPPSI-PPUVGZBRSA-N Marvin 26.1 7 2026-09-18 +167714 SMILE Cc1c(Br)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29BrO6 0 Marvin 26.1 7 2026-09-18 +167714 InChI InChI=1S/C23H29BrO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 C23H29BrO6 0 Marvin 26.1 7 2026-09-18 +167714 InChIKey WVNDEZRWZBQWIL-PPUVGZBRSA-N Marvin 26.1 7 2026-09-18 +16774 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-18 +16774 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-18 +16774 InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-18 +16782 SMILE O[C@@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +16782 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +16782 InChIKey HWXBTNAVRSUOJR-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +16784 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +16784 InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +16784 InChIKey QZZRQURPSRWTLG-UXCAXZQLSA-N Marvin 26.1 7 2026-09-18 +16786 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +16786 InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +16786 InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +167862 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H54N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167862 InChI InChI=1S/C43H60N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-11,13,21-22,28,34,36-37,41,53-55H,7-8,12,14-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/b13-11+,23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1 C43H54N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167862 InChIKey LYCYPKPOYMXTPA-BSYISINFSA-H Marvin 26.1 7 2026-09-18 +167863 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H56N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167863 InChI InChI=1S/C43H62N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,27-28,34,36-37,41,51,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-6/b22-10+,23-9+/t27-,28-,34-,36-,37+,41-/m1/s1 C43H56N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167863 InChIKey SLRWGIUROXWJNC-CVEXOHRESA-H Marvin 26.1 7 2026-09-18 +167864 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167864 InChI InChI=1S/C43H60N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,28,34,36-37,41,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-6/b22-10+,23-9+/t28-,34-,36-,37+,41-/m1/s1 C43H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167864 InChIKey YEAMCDUFAYUNPX-GUJHICRLSA-H Marvin 26.1 7 2026-09-18 +167865 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H52N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167865 InChI InChI=1S/C41H58N7O21P3S/c1-21(10-11-24-30(50)28-25(16-64-39(28)54)23(3)32(24)63-6)8-7-9-22(2)40(55)73-15-14-43-27(49)12-13-44-37(53)34(52)41(4,5)18-66-72(61,62)69-71(59,60)65-17-26-33(68-70(56,57)58)31(51)38(67-26)48-20-47-29-35(42)45-19-46-36(29)48/h9-10,19-20,26,31,33-34,38,50-52H,7-8,11-18H2,1-6H3,(H,43,49)(H,44,53)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-6/b21-10+,22-9+/t26-,31-,33-,34+,38-/m1/s1 C41H52N7O21P3S -6 Marvin 26.1 7 2026-09-18 +167865 InChIKey LLDOTYOQNHDNEU-IWNRUFMLSA-H Marvin 26.1 7 2026-09-18 +167866 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC[C@@H](O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167866 InChI InChI=1S/C41H60N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,25-26,31,33-34,38,49,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-6/b20-7+/t22?,25-,26-,31-,33-,34+,38-/m1/s1 C41H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167866 InChIKey LPOJLZMDWMNADL-CDWCRHLESA-H Marvin 26.1 7 2026-09-18 +167867 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H52N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167867 InChI InChI=1S/C41H58N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,26,31,33-34,38,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-6/b20-7+/t22?,26-,31-,33-,34+,38-/m1/s1 C41H52N7O22P3S -6 Marvin 26.1 7 2026-09-18 +167867 InChIKey WUXXARPEBCEAPX-YJWBSMDXSA-H Marvin 26.1 7 2026-09-18 +167869 SMILE Oc1cccc(CC(=O)C([O-])=O)c1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 +167869 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 +167869 InChIKey PNYWALDMLUDDTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +167884 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[NH+]/CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H38NO8P 0 Marvin 26.1 7 2026-09-18 +167885 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c2\C([C@@H](C(=O)OC)C(=O)c2c1C)=C1/N=C(CC2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C34H38N4O7 -2 Marvin 26.1 7 2026-09-18 +167885 InChI InChI=1S/C34H40N4O7/c1-8-18-16(5)32(42)38-24(18)13-23-17(6)26-30(36-23)27(28(31(26)41)34(44)45-7)29-20(10-11-25(39)40)15(4)21(35-29)12-22-14(3)19(9-2)33(43)37-22/h9,15,20,22,24,28,36H,2,8,10-13H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/p-2/b29-27-/t15-,20-,22?,24?,28+/m0/s1 C34H38N4O7 -2 Marvin 26.1 7 2026-09-18 +167885 InChIKey UNBPOXUZLVARJD-JMXLDNMHSA-L Marvin 26.1 7 2026-09-18 +167887 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[NH+]/CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H38NO8P 0 Marvin 26.1 7 2026-09-18 +167889 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c2\C([C@@H](C([O-])=O)C(=O)c2c1C)=C1/N=C(CC2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C33H35N4O7 -3 Marvin 26.1 7 2026-09-18 +167889 InChI InChI=1S/C33H38N4O7/c1-7-17-15(5)31(41)37-23(17)12-22-16(6)25-29(35-22)26(27(30(25)40)33(43)44)28-19(9-10-24(38)39)14(4)20(34-28)11-21-13(3)18(8-2)32(42)36-21/h8,14,19,21,23,27,35H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)/p-3/b28-26-/t14-,19-,21?,23?,27+/m0/s1 C33H35N4O7 -3 Marvin 26.1 7 2026-09-18 +167889 InChIKey DKRDLZLOHMLLPQ-ZGOOIZNUSA-K Marvin 26.1 7 2026-09-18 +16789 SMILE OC[C@@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +16789 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +16789 InChIKey PYMYPHUHKUWMLA-UOWFLXDJSA-N Marvin 26.1 7 2026-09-18 +167890 SMILE [O-]C(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C7H10N2O4 0 Marvin 26.1 7 2026-09-18 +167897 SMILE C\C=C(/C)[C@H]1C=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]1\C(O)=C1\C([O-])=N[C@@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-18 +167897 InChI 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Marvin 26.1 7 2026-09-18 +16965 InChIKey ZHPLPRUARZZBET-UONOGXRCSA-N Marvin 26.1 7 2026-09-18 +16967 SMILE [O-]C(=O)\C=C/CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +16967 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 +16967 InChIKey OOEDHTCVMHDXRH-IWQZZHSRSA-L Marvin 26.1 7 2026-09-18 +16968 SMILE OC1=[NH+]CCCCCC([O-])=[NH+]CCCCC1 C12H23N2O2 1 Marvin 26.1 7 2026-09-18 +16968 InChI InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)/p+1 C12H23N2O2 1 Marvin 26.1 7 2026-09-18 +16968 InChIKey HERSSAVMHCMYSQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +16971 SMILE Oc1ccc(O)c(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +16971 InChI InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 +16971 InChIKey GGNQRNBDZQJCCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +16973 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H30O3 0 Marvin 26.1 7 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2026-09-18 +16985 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +16985 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +16985 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N Marvin 26.1 7 2026-09-18 +169926 SMILE COC1=C2C(=O)O[C@@]11C[C@@H](C)C=C[C@H]1\C=C\C(=O)[C@@H](C)C[C@@H](C)C2=O C20H24O5 0 Marvin 26.1 7 2026-09-18 +169926 InChI InChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7+/t11-,12-,13+,14-,20+/m0/s1 C20H24O5 0 Marvin 26.1 7 2026-09-18 +169926 InChIKey ANVVFZSODIYUDY-DDZDEMDSSA-N Marvin 26.1 7 2026-09-18 +169927 SMILE C[C@@H]1C[C@]23OC(=O)C(=C2[O-])C(=O)[C@H](C)C[C@H](C)C(=O)\C=C\[C@@H]3C=C1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +169927 InChI InChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/p-1/b7-6+/t10-,11-,12+,13-,19+/m0/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +169927 InChIKey OWDPBNOVKXSRIH-RSAQLFCCSA-M Marvin 26.1 7 2026-09-18 +169928 SMILE COC1=C(C(=O)[C@H](C)C[C@H](C)C(=O)\C=C\C=C\C=C\C)C(=O)OC1=C C20H24O5 0 Marvin 26.1 7 2026-09-18 +169928 InChI InChI=1S/C20H24O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h6-11,13-14H,4,12H2,1-3,5H3/b7-6+,9-8+,11-10+/t13-,14+/m0/s1 C20H24O5 0 Marvin 26.1 7 2026-09-18 +169928 InChIKey DWDVLBRQUCLSIZ-JKCIQWBTSA-N Marvin 26.1 7 2026-09-18 +169929 SMILE C\C=C\C=C\C=C\C(=O)[C@@H](C)C[C@@H](C)C(=O)C1=C([O-])C(=C)OC1=O C19H21O5 -1 Marvin 26.1 7 2026-09-18 +169929 InChI InChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/p-1/b6-5+,8-7+,10-9+/t12-,13+/m0/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +169929 InChIKey IHDUVTNKEYLVTO-NLJBVMSWSA-M Marvin 26.1 7 2026-09-18 +169930 SMILE C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(=O)C1=C[C@H](CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-18 +169930 InChI InChI=1S/C26H39NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12,14,16-18,20,23H,9,11,13,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+/t20-,23+/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-18 +169930 InChIKey GIYRGJGMHNSYLK-MTXVQFIFSA-M Marvin 26.1 7 2026-09-18 +169931 SMILE C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(\O)=C1/C=C(CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-18 +169931 InChI InChI=1S/C26H39NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12,14,16-18,20,28H,9,11,13,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+,25-24-/t20-/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-18 +169931 InChIKey FURRPQOHZQBPSM-IJEGNXLNSA-M Marvin 26.1 7 2026-09-18 +169932 SMILE C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(=O)C1=C\C(=C\C(C)C)N=C1[O-] C26H36NO2 -1 Marvin 26.1 7 2026-09-18 +169932 InChI InChI=1S/C26H37NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12-14,16-18,20H,9,11,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+,23-13-/t20-/m1/s1 C26H36NO2 -1 Marvin 26.1 7 2026-09-18 +169932 InChIKey OGOOQDHSWFFUNL-PIUTVPOOSA-M Marvin 26.1 7 2026-09-18 +169934 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=C[C@H](CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-18 +169934 InChI InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/p-1/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-18 +169934 InChIKey DBHUBRADIOMJGQ-YMBOSVBOSA-M Marvin 26.1 7 2026-09-18 +169935 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(\[O-])=C1/C=C(CC(C)C)[NH+]=C1O C26H39NO2 0 Marvin 26.1 7 2026-09-18 +169935 InChI InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,21-23,28H,9-11,13H2,1-7H3,(H,27,29)/b17-8+,24-20-/t16-,21+,22-,23+,26+/m1/s1 C26H39NO2 0 Marvin 26.1 7 2026-09-18 +169935 InChIKey ZUIALKIVKWXIHE-UDMWZNATSA-N Marvin 26.1 7 2026-09-18 +169938 SMILE C\C=C\C=C\C=C\C[C@H](C)CC\C=C(/C)C(=O)[C-]1C([O-])=[NH+][C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-18 +169938 InChI InChI=1S/C21H28NO4/c1-4-5-6-7-8-9-11-15(2)12-10-13-16(3)19(24)18-20(25)17(14-23)22-21(18)26/h4-9,13,15,17,23H,10-12,14H2,1-3H3,(H,22,26)/q-1/b5-4+,7-6+,9-8+,16-13+/t15-,17-/m0/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-18 +169938 InChIKey GZZQDCWZFRVQLN-BIVXZIHOSA-N Marvin 26.1 7 2026-09-18 +16994 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 +169942 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +169942 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +169942 InChIKey JPUKWEQWGBDDQB-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 +169943 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@@H]1O C24H20O14 -2 Marvin 26.1 7 2026-09-18 +169943 InChI InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/p-2/t14-,18-,20+,21-,24+/m1/s1 C24H20O14 -2 Marvin 26.1 7 2026-09-18 +169943 InChIKey XEXCLTHHXIWUHO-UJKBSQBPSA-L Marvin 26.1 7 2026-09-18 +169944 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C([O-])=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +169944 InChI InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/p-1/t13-,15-,17+,19-,21-/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +169944 InChIKey YPWHZCPMOQGCDQ-HMGRVEAOSA-M Marvin 26.1 7 2026-09-18 +169945 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)c3C(=O)C([O-])=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O14 -2 Marvin 26.1 7 2026-09-18 +169945 InChI InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/p-2/t14-,18-,20+,22-,24-/m1/s1 C24H20O14 -2 Marvin 26.1 7 2026-09-18 +169945 InChIKey FIVFPODHFQLHTO-ZQIGZIPLSA-L Marvin 26.1 7 2026-09-18 +169946 SMILE COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O C24H25O12 -1 Marvin 26.1 7 2026-09-18 +169946 InChI InChI=1S/C24H26O12/c1-33-17-5-4-12(8-16(17)26)2-3-13-6-14(25)9-15(7-13)35-24-23(32)22(31)21(30)18(36-24)11-34-20(29)10-19(27)28/h2-9,18,21-26,30-32H,10-11H2,1H3,(H,27,28)/p-1/b3-2+/t18-,21-,22+,23-,24-/m1/s1 C24H25O12 -1 Marvin 26.1 7 2026-09-18 +169946 InChIKey FZBULCMNVYWMJO-YKQZOWBRSA-M Marvin 26.1 7 2026-09-18 +169948 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H]1O C24H20O15 -2 Marvin 26.1 7 2026-09-18 +169948 InChI InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18-,20+,21-,24+/m1/s1 C24H20O15 -2 Marvin 26.1 7 2026-09-18 +169948 InChIKey NBQPHANHNTWDML-UJKBSQBPSA-L Marvin 26.1 7 2026-09-18 +169949 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 +169949 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 +169949 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-18 +169950 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H23O13 -1 Marvin 26.1 7 2026-09-18 +169950 InChI InChI=1S/C24H24O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-6,15,17,21-26,31-33H,7-9H2,(H,28,29)/p-1/t15-,17+,21+,22-,23+,24+/m0/s1 C24H23O13 -1 Marvin 26.1 7 2026-09-18 +169950 InChIKey AFZVEROKPWBXGE-ORBVZETASA-M Marvin 26.1 7 2026-09-18 +169952 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +169952 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 +169952 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-18 +169953 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C8H15N2O5 -1 Marvin 26.1 7 2026-09-18 +169953 InChI InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/p-1/t3-,4-,5+,6+/m1/s1 C8H15N2O5 -1 Marvin 26.1 7 2026-09-18 +169953 InChIKey DSGIVWSDDRDJIO-ZXXMMSQZSA-M Marvin 26.1 7 2026-09-18 +169954 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 +169954 InChI InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/p-1/t3-,4+,5+/m1/s1 C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 +169954 InChIKey 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JQDFGZKKXBEANU-IMJSIDKUSA-M Marvin 26.1 7 2026-09-18 +16997 SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 +16997 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-18 +16997 InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +169972 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 +169972 InChI InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 +169972 InChIKey UROPIWALBBMYRP-JTKZRGNMSA-N Marvin 26.1 7 2026-09-18 +169973 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O4 0 Marvin 26.1 7 2026-09-18 +169973 InChI InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H48O4 0 Marvin 26.1 7 2026-09-18 +169973 InChIKey NTIXPPFPXLYJCT-RNUSRIHUSA-N Marvin 26.1 7 2026-09-18 +169974 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 +169974 InChI InChI=1S/C11H17N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17H,2-3H2,1H3,(H5-,12,14,15,18,19,20,21,22,23,24)/q-1/p-3/t5-,6+,7+/m0/s1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 +169974 InChIKey YTUCEHMQGDWQSM-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +169975 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 +169975 InChI InChI=1S/C11H15N5O7P/c1-21-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(23-7)3-22-24(18,19)20/h4-7,17H,2-3H2,1H3,(H3-,12,14,15,18,19,20)/q-1/p-1/t5-,6+,7+/m0/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 +169975 InChIKey RFTPMNJMXVCRQY-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +169976 SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C11H14N5O6P -2 Marvin 26.1 7 2026-09-18 +169976 InChI InChI=1S/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1 C11H14N5O6P -2 Marvin 26.1 7 2026-09-18 +169976 InChIKey MGKYNCZAQIZDCV-XLPZGREQSA-L Marvin 26.1 7 2026-09-18 +169977 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[*] C4H6O7P -1 Marvin 26.1 7 2026-09-18 +169979 SMILE CC(=C)[C@@H]1CCC(C)=C[C@H]1O C10H16O 0 Marvin 26.1 7 2026-09-18 +169979 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +169979 InChIKey OLAKPNFIICOONC-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 +17000 SMILE OCC(C([O-])=O)c1ccccc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +17000 InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +17000 InChIKey JACRWUWPXAESPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +17001 SMILE OC[C@@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +17001 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +17001 InChIKey YQIFAMYNGGOTFB-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +170011 SMILE CC(C)=CC[NH2+][C@@H](CCC([O-])=O)C([O-])=O C10H16NO4 -1 Marvin 26.1 7 2026-09-18 +170011 InChI InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1 C10H16NO4 -1 Marvin 26.1 7 2026-09-18 +170011 InChIKey GTTRMHDYNCRQPY-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +170012 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)[*] C23H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +17002 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2 0 Marvin 26.1 7 2026-09-18 +17006 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23 0 Marvin 26.1 7 2026-09-18 +17011 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)CO C6H10O6 0 Marvin 26.1 7 2026-09-18 +17011 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +17011 InChIKey AWQIYVPBMVSGCL-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 +17019 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H27NO11 0 Marvin 26.1 7 2026-09-18 +17019 InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C20H27NO11 0 Marvin 26.1 7 2026-09-18 +17019 InChIKey XUCIJNAGGSZNQT-JHSLDZJXSA-N Marvin 26.1 7 2026-09-18 +17026 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 +17026 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +17026 InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 +17030 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +17030 InChI InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +17030 InChIKey ONQRKEUAIJMULO-YBXTVTTCSA-N Marvin 26.1 7 2026-09-18 +17031 SMILE COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 C21H16NO5 1 Marvin 26.1 7 2026-09-18 +17031 InChI InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C21H16NO5 1 Marvin 26.1 7 2026-09-18 +17031 InChIKey RNSBFHHWMMKJAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17034 SMILE CCCCCCCCCCCCCCCCCC=O C18H36O 0 Marvin 26.1 7 2026-09-18 +17034 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 C18H36O 0 Marvin 26.1 7 2026-09-18 +17034 InChIKey FWWQKRXKHIRPJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17036 SMILE O=C1C=C2Oc3ccccc3OC2=CC1=O C12H6O4 0 Marvin 26.1 7 2026-09-18 +17036 InChI InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H C12H6O4 0 Marvin 26.1 7 2026-09-18 +17036 InChIKey OEZWQQMRIGCJRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17037 SMILE COC(=O)C(=C\O)\[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C\C C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +17037 InChI InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12+/t16-,19-/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +17037 InChIKey WKWHYFHGTWZCLM-PICGZERYSA-N Marvin 26.1 7 2026-09-18 +17038 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +17038 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +17038 InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +172365 InChIKey WRAUYKHQSOIVEN-SRXBQZRASA-M Marvin 26.1 7 2026-09-18 +172366 SMILE C\C(CC\C=C(/C)C([O-])=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H21NO6 -2 Marvin 26.1 7 2026-09-18 +172366 InChI InChI=1S/C15H23NO6/c1-10(4-3-5-11(2)14(19)20)8-9-16-12(15(21)22)6-7-13(17)18/h5,8,12,16H,3-4,6-7,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b10-8+,11-5+/t12-/m0/s1 C15H21NO6 -2 Marvin 26.1 7 2026-09-18 +172366 InChIKey GLOMHRXTBJVWKY-UIZYFNENSA-L Marvin 26.1 7 2026-09-18 +172367 SMILE C\C(=C\C\C=C(/C)C([O-])=O)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +172367 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5+/t10-,11+,13-/m0/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +172367 InChIKey DDAJBUQQWFXHDM-UUYKTWPLSA-L Marvin 26.1 7 2026-09-18 +17237 SMILE C[N+](C)(C)C\C=C\C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 +17237 InChI InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C7H13NO2 0 Marvin 26.1 7 2026-09-18 +17237 InChIKey GUYHPGUANSLONG-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +172371 SMILE CC(C)(COP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*])n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C26H41N7O19P3S -1 Marvin 26.1 7 2026-09-18 +172372 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c(N)ncnc34)c2cc1C C32H37N9O21P3 -3 Marvin 26.1 7 2026-09-18 +172373 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H88NO8P 0 Marvin 26.1 7 2026-09-18 +172373 InChI InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,43H,6-20,22,24-42H2,1-5H3/b23-21-/t43-/m1/s1 C45H88NO8P 0 Marvin 26.1 7 2026-09-18 +172373 InChIKey WMCPHMOQTITNBG-KXTYCBLYSA-N Marvin 26.1 7 2026-09-18 +172374 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H86NO8P 0 Marvin 26.1 7 2026-09-18 +172374 InChI InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3/b17-15-,23-21-/t43-/m1/s1 C45H86NO8P 0 Marvin 26.1 7 2026-09-18 +172374 InChIKey LOOVXTAPKGYHKO-HJTCUGKVSA-N Marvin 26.1 7 2026-09-18 +172383 SMILE C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +172383 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h4-5,16-18,22-24,28,39-40H,6-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b5-4-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +172383 InChIKey VPCJPSQOELOJTD-QRAXJIFUSA-I Marvin 26.1 7 2026-09-18 +172384 SMILE C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C19H32N2O8PS -3 Marvin 26.1 7 2026-09-18 +172384 InChI InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h4-5,17,24H,6-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-3/b5-4-/t17-/m0/s1 C19H32N2O8PS -3 Marvin 26.1 7 2026-09-18 +172384 InChIKey VFKKOGCWUVRICY-CHYADLBTSA-K Marvin 26.1 7 2026-09-18 +172385 SMILE CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C22H40N2O8PS -3 Marvin 26.1 7 2026-09-18 +172385 InChI InChI=1S/C22H43N2O8PS/c1-16(2)7-6-8-17(3)9-10-19(26)34-14-13-23-18(25)11-12-24-21(28)20(27)22(4,5)15-32-33(29,30)31/h16-17,20,27H,6-15H2,1-5H3,(H,23,25)(H,24,28)(H2,29,30,31)/p-3/t17?,20-/m0/s1 C22H40N2O8PS -3 Marvin 26.1 7 2026-09-18 +172385 InChIKey UGVIHVOYCYWYSX-OZBJMMHXSA-K Marvin 26.1 7 2026-09-18 +172386 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H48N2O8PS -3 Marvin 26.1 7 2026-09-18 +172386 InChI InChI=1S/C29H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h5-6,8-9,11-12,27,34H,4,7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b6-5-,9-8-,12-11-/t27-/m0/s1 C29H48N2O8PS -3 Marvin 26.1 7 2026-09-18 +172386 InChIKey YFHJDTOWJZWIMM-ZFANHAOZSA-K Marvin 26.1 7 2026-09-18 +172387 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H50N2O8PS -3 Marvin 26.1 7 2026-09-18 +172387 InChI InChI=1S/C29H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h8-9,11-12,27,34H,4-7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b9-8-,12-11-/t27-/m0/s1 C29H50N2O8PS -3 Marvin 26.1 7 2026-09-18 +172387 InChIKey AZBMFBCIGCGHBH-CEDYABLVSA-K Marvin 26.1 7 2026-09-18 +172388 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C27H48N2O8PS -3 Marvin 26.1 7 2026-09-18 +172388 InChI InChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-3/b10-9-/t25-/m0/s1 C27H48N2O8PS -3 Marvin 26.1 7 2026-09-18 +172388 InChIKey IKLUIZJWBLJHAQ-JRUKXMRZSA-K Marvin 26.1 7 2026-09-18 +172389 SMILE CCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C25H44N2O8PS -3 Marvin 26.1 7 2026-09-18 +172389 InChI InChI=1S/C25H47N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h7-8,23,30H,4-6,9-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-3/b8-7-/t23-/m0/s1 C25H44N2O8PS -3 Marvin 26.1 7 2026-09-18 +172389 InChIKey PVYTUCQHZTYRCD-YLNCNTMDSA-K Marvin 26.1 7 2026-09-18 +172392 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS([O-])(=O)=O C24H38O8S -2 Marvin 26.1 7 2026-09-18 +172392 InChI InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H38O8S -2 Marvin 26.1 7 2026-09-18 +172392 InChIKey RRVLNNMINXAIKC-OELDTZBJSA-L Marvin 26.1 7 2026-09-18 +172393 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS([O-])(=O)=O C26H40NO9S -3 Marvin 26.1 7 2026-09-18 +172393 InChI InChI=1S/C26H43NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)36-37(33,34)35/h14-21,24,28-29H,4-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/p-3/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H40NO9S -3 Marvin 26.1 7 2026-09-18 +172393 InChIKey BJPPZTDOLXZUSK-FRVQLJSFSA-K Marvin 26.1 7 2026-09-18 +172394 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS([O-])(=O)=O C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 +172394 InChI InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)37-39(34,35)36/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/p-3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 +172394 InChIKey UFNAFAYTUSPZIR-HZAMXZRMSA-K Marvin 26.1 7 2026-09-18 +172395 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C24H38O7S -2 Marvin 26.1 7 2026-09-18 +172395 InChI InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/p-2/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H38O7S -2 Marvin 26.1 7 2026-09-18 +172395 InChIKey DPVCTIYTPXYDMQ-BSWAIDMHSA-L Marvin 26.1 7 2026-09-18 +172396 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 +172396 InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 +172396 InChIKey WTKQKSAFONWCMW-BJLOMENOSA-K Marvin 26.1 7 2026-09-18 +172398 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H38O8S -2 Marvin 26.1 7 2026-09-18 +172398 InChI InChI=1S/C24H40O8S/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)32-33(29,30)31/h13-18,20-22,25,28H,4-12H2,1-3H3,(H,26,27)(H,29,30,31)/p-2/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H38O8S -2 Marvin 26.1 7 2026-09-18 +172398 InChIKey URTZEGBTMAIZEU-GDYCBZMLSA-L Marvin 26.1 7 2026-09-18 +17240 SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +17240 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-18 +17240 InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +172400 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +172400 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +172400 InChIKey XSOLDPYUICCHJX-QQXJNSDFSA-L Marvin 26.1 7 2026-09-18 +172401 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 +172401 InChI InChI=1S/C26H45NO10S2/c1-15(4-7-21(29)27-12-13-38(31,32)33)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)37-39(34,35)36/h15-20,22-24,28,30H,4-14H2,1-3H3,(H,27,29)(H,31,32,33)(H,34,35,36)/p-3/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 +172401 InChIKey ZQNYLSSCIXOIBO-QQXJNSDFSA-K Marvin 26.1 7 2026-09-18 +172403 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C41H74NO8P 0 Marvin 26.1 7 2026-09-18 +172403 InChI InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1 C41H74NO8P 0 Marvin 26.1 7 2026-09-18 +172403 InChIKey SSCDRSKJTAQNNB-DWEQTYCFSA-N Marvin 26.1 7 2026-09-18 +172405 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC C35H69NO3 0 Marvin 26.1 7 2026-09-18 +172405 InChI InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 C35H69NO3 0 Marvin 26.1 7 2026-09-18 +172405 InChIKey KGEXFGDEDXQZLQ-QKSCFGQVSA-N Marvin 26.1 7 2026-09-18 +17241 SMILE c1cn[nH]c1 C3H4N2 0 Marvin 26.1 7 2026-09-18 +17241 InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C3H4N2 0 Marvin 26.1 7 2026-09-18 +17241 InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17244 SMILE OC1C=Cc2nc(O)ccc2C1O C9H9NO3 0 Marvin 26.1 7 2026-09-18 +17244 InChI InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-18 +17244 InChIKey HPQLNKXDNOVXAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17245 SMILE C#[O+] CHO 1 Marvin 26.1 7 2026-09-18 +17245 InChI InChI=1S/CHO/c1-2/h1H/q+1 CHO 1 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Marvin 26.1 7 2026-09-18 +17252 InChIKey DBPWSSGDRRHUNT-CEGNMAFCSA-N Marvin 26.1 7 2026-09-18 +17253 SMILE O=C1C=CC=CC1=O C6H4O2 0 Marvin 26.1 7 2026-09-18 +17253 InChI InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-18 +17253 InChIKey WOAHJDHKFWSLKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17254 SMILE Cc1ccc(O)c(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-18 +17254 InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 +17254 InChIKey ZBCATMYQYDCTIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17256 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +17256 InChI InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,7+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +17256 InChIKey OLXZPDWKRNYJJZ-RRKCRQDMSA-O Marvin 26.1 7 2026-09-18 +17263 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O C18H22O2 0 Marvin 26.1 7 2026-09-18 +17263 InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C18H22O2 0 Marvin 26.1 7 2026-09-18 +17263 InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N Marvin 26.1 7 2026-09-18 +17268 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +17268 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-18 +17268 InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N Marvin 26.1 7 2026-09-18 +17269 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/OC=O C15H24O2 0 Marvin 26.1 7 2026-09-18 +17269 InChI InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ C15H24O2 0 Marvin 26.1 7 2026-09-18 +17269 InChIKey MJURCEOLOMHLAX-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-18 +17272 SMILE CCC([O-])=O C3H5O2 -1 Marvin 26.1 7 2026-09-18 +17272 InChI InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2 -1 Marvin 26.1 7 2026-09-18 +17272 InChIKey XBDQKXXYIPTUBI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +17274 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC([*])=O)C=O C7H12NO6 0 Marvin 26.1 7 2026-09-18 +17276 SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +17276 InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-18 +17276 InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17281 SMILE OC[C@H]1OC(=O)C[C@@H]1O C5H8O4 0 Marvin 26.1 7 2026-09-18 +17281 InChI InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +17281 InChIKey YIXDEYPPAGPYDP-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 +17282 SMILE OC(Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +17282 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +17282 InChIKey XGILAAMKEQUXLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +172870 SMILE [NH3+]CC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H15N2O9P 0 Marvin 26.1 7 2026-09-18 +172871 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +172871 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,5+,6+/m0/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +172871 InChIKey KQEYPBIHTGDPHF-KVQBGUIXSA-K Marvin 26.1 7 2026-09-18 +172872 SMILE CNc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-18 +172872 InChI InChI=1S/C11H18N5O12P3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H,12,13,14)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-18 +172872 InChIKey MALRVWPOKBDVSZ-XLPZGREQSA-L Marvin 26.1 7 2026-09-18 +172873 SMILE CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C11H16N5O13P3 -2 Marvin 26.1 7 2026-09-18 +172873 InChI InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H16N5O13P3 -2 Marvin 26.1 7 2026-09-18 +172873 InChIKey LCQWKKZWHQFOAH-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 +172876 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H29N5O23P4 -3 Marvin 26.1 7 2026-09-18 +172877 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H23N5O17P3 -2 Marvin 26.1 7 2026-09-18 +172878 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +172878 InChI InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +172878 InChIKey DJHOBIUAJLDRDQ-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 +172880 SMILE CNC1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 +1729 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12 C21H20O7 0 Marvin 26.1 7 2026-09-18 +1729 InChI InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 C21H20O7 0 Marvin 26.1 7 2026-09-18 +1729 InChIKey RFDMNXDDRXVJTM-RQUSPXKASA-N Marvin 26.1 7 2026-09-18 +17292 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23 0 Marvin 26.1 7 2026-09-18 +172924 SMILE O[C@H]1C[C@@H](O[C@@H]1COP(O)([O-])=O)N1C=NC2=C(N[C@@H](CC([O-])=O)C([O-])=O)NC(=[NH2+])N=C12 C14H17N6O10P -2 Marvin 26.1 7 2026-09-18 +172924 InChI InChI=1S/C14H19N6O10P/c15-14-18-11(17-5(13(24)25)1-9(22)23)10-12(19-14)20(4-16-10)8-2-6(21)7(30-8)3-29-31(26,27)28/h4-8,21H,1-3H2,(H,22,23)(H,24,25)(H2,26,27,28)(H3,15,17,18,19)/p-2/t5-,6-,7+,8+/m0/s1 C14H17N6O10P -2 Marvin 26.1 7 2026-09-18 +172924 InChIKey GOIAPHWMMMFKRU-RULNZFCNSA-L Marvin 26.1 7 2026-09-18 +172925 SMILE C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +172925 InChI InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +172925 InChIKey DVBSKQAFCDJNSL-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 +172926 SMILE C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +172926 InChI InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +172926 InChIKey DVBSKQAFCDJNSL-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 +172927 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 +172927 InChI InChI=1S/C10H15N6O6P/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,18,19,20)(H4,11,12,14,15)/p-1/t4-,5+,6+/m0/s1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 +172927 InChIKey RZZBUMCFKOLHEH-KVQBGUIXSA-M Marvin 26.1 7 2026-09-18 +172929 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O9P2 -2 Marvin 26.1 7 2026-09-18 +172929 InChI InChI=1S/C10H16N6O9P2/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H2,18,19,20)(H4,11,12,14,15)/p-2/t4-,5+,6+/m0/s1 C10H14N6O9P2 -2 Marvin 26.1 7 2026-09-18 +172929 InChIKey VYJMSGDLIGSRJI-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +17293 SMILE NC1=CC2=Nc3ccccc3OC2=CC1=O C12H8N2O2 0 Marvin 26.1 7 2026-09-18 +17293 InChI InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 C12H8N2O2 0 Marvin 26.1 7 2026-09-18 +17293 InChIKey RDJXPXHQENRCNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +172931 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-18 +172931 InChI InChI=1S/C10H17N6O12P3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,14,15)/p-3/t4-,5+,6+/m0/s1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-18 +172931 InChIKey JFVJZFMWJVSZNC-KVQBGUIXSA-K Marvin 26.1 7 2026-09-18 +17294 SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +17294 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +17294 InChIKey CUHFIPBCFIPFJM-JXSBNBLESA-O Marvin 26.1 7 2026-09-18 +172940 SMILE [O-]C(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +172941 SMILE [O-]P(=O)(OCCNC(=O)CNC(=O)[C@H]([*])[NH2+][*])OC[C@@H](COC([*])=O)OC([*])=O C11H16N3O10P 0 Marvin 26.1 7 2026-09-18 +172942 SMILE 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C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +17319 InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +173221 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C79H146O17P2 -2 Marvin 26.1 7 2026-09-18 +173221 InChI InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h33-38,73-75,80H,5-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1 C79H146O17P2 -2 Marvin 26.1 7 2026-09-18 +173221 InChIKey JUNMAHCDPSQWFI-YBYXMQIVSA-L Marvin 26.1 7 2026-09-18 +173222 SMILE 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InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h5-6,8-9,11-12,24-26,30-32,36,47-48H,4,7,10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b6-5-,9-8-,12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +177091 InChIKey ABCIQUBYFOVMTP-KBFHBFIISA-I Marvin 26.1 7 2026-09-18 +17712 SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +17712 InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +17712 InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +177124 SMILE CC1(C)OC(=O)C[C@@H]2[C@H]([NH2+]C[C@H]12)C([O-])=O C10H15NO4 0 Marvin 26.1 7 2026-09-18 +177124 InChI InChI=1S/C10H15NO4/c1-10(2)6-4-11-8(9(13)14)5(6)3-7(12)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t5-,6-,8-/m0/s1 C10H15NO4 0 Marvin 26.1 7 2026-09-18 +177124 InChIKey GPHFPCZKKXKXCJ-HAFWLYHUSA-N Marvin 26.1 7 2026-09-18 +17715 SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +17715 InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +17715 InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17716 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +17716 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +17716 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-18 +17727 SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-18 +17727 InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-18 +17727 InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-18 +177286 SMILE [*][NH2+][C@@H](COC([*])=O)C([*])=O C4H5NO3 1 Marvin 26.1 7 2026-09-18 +177287 SMILE CCCC(=O)OC[C@H]([NH2+][*])C([*])=O C7H12NO3 1 Marvin 26.1 7 2026-09-18 +177288 SMILE CCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C8H14NO3 1 Marvin 26.1 7 2026-09-18 +177289 SMILE CCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C9H16NO3 1 Marvin 26.1 7 2026-09-18 +177290 SMILE CCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C10H18NO3 1 Marvin 26.1 7 2026-09-18 +177291 SMILE CCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C12H22NO3 1 Marvin 26.1 7 2026-09-18 +177292 SMILE CCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C15H28NO3 1 Marvin 26.1 7 2026-09-18 +177293 SMILE CCCCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C17H32NO3 1 Marvin 26.1 7 2026-09-18 +177294 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +177294 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m0/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +177294 InChIKey CTPQAXVNYGZUAJ-PTQMNWPWSA-D Marvin 26.1 7 2026-09-18 +177295 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +177295 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +177295 InChIKey MRVYFOANPDTYBY-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 +177296 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +177296 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +177296 InChIKey MMWCIQZXVOZEGG-LKPKBOIGSA-H Marvin 26.1 7 2026-09-18 +177297 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +177297 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+ C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +177297 InChIKey PELZSPZCXGTUMR-QWBQGLJISA-J Marvin 26.1 7 2026-09-18 +177300 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS([O-])(=O)=O C11H19N2O10PS -4 Marvin 26.1 7 2026-09-18 +177300 InChI InChI=1S/C11H23N2O10PS/c1-11(2,7-23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-25(20,21)22/h9,15H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)(H,20,21,22)/p-4/t9-/m0/s1 C11H19N2O10PS -4 Marvin 26.1 7 2026-09-18 +177300 InChIKey USVKSSSBJQTIBQ-VIFPVBQESA-J Marvin 26.1 7 2026-09-18 +177301 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS([O-])(=O)=O C11H19N2O7S -3 Marvin 26.1 7 2026-09-18 +177301 InChI InChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/p-3/t9-/m0/s1 C11H19N2O7S -3 Marvin 26.1 7 2026-09-18 +177301 InChIKey PSAJPLNSWWYXDV-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 +177302 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCSS([O-])(=O)=O C11H18N2O10PS2 -5 Marvin 26.1 7 2026-09-18 +177302 InChI InChI=1S/C11H23N2O10PS2/c1-11(2,7-23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-25-26(20,21)22/h9,15H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)(H,20,21,22)/p-5/t9-/m0/s1 C11H18N2O10PS2 -5 Marvin 26.1 7 2026-09-18 +177302 InChIKey HNCTZPQIHHQPCO-VIFPVBQESA-I Marvin 26.1 7 2026-09-18 +177303 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCSS([O-])(=O)=O C11H19N2O7S2 -3 Marvin 26.1 7 2026-09-18 +177303 InChI InChI=1S/C11H22N2O7S2/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/p-3/t9-/m0/s1 C11H19N2O7S2 -3 Marvin 26.1 7 2026-09-18 +177303 InChIKey XZYZGXXLESEEBE-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 +177331 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C31H53N3O27P2 -2 Marvin 26.1 7 2026-09-18 +177334 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +177334 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13-10(31)6(40-19)1-38-44(34,35)42-12-7(2-39-45(36,37)43-13)41-18(11(12)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +177334 InChIKey IOXYDJVHHBRDAK-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 +177335 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 +177335 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(11(32)7(47-19)2-45-53(40,41)50-54(42,43)49-51(35,36)37)48-52(38,39)44-1-6-10(31)12(33)18(46-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 +177335 InChIKey PJTBRWBJHBGJHR-INFSMZHSSA-J Marvin 26.1 7 2026-09-18 +177336 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C47H78N3O44P3 -4 Marvin 26.1 7 2026-09-18 +17735 SMILE C[N+](C)([O-])c1ccccc1 C8H11NO 0 Marvin 26.1 7 2026-09-18 +17735 InChI InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-18 +17735 InChIKey LKQUDAOAMBKKQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +177352 SMILE 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CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]12C[C@H](N([*])[C@H]1Nc1ccccc21)C([*])=O C26H34N2O 0 Marvin 26.1 7 2026-09-18 +17737 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +17737 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +17737 InChIKey AVSXSVCZWQODGV-DPAQBDIFSA-N Marvin 26.1 7 2026-09-18 +17738 SMILE CN=C([O-])CCC(=O)C([O-])=O C6H7NO4 -2 Marvin 26.1 7 2026-09-18 +17738 InChI InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-2 C6H7NO4 -2 Marvin 26.1 7 2026-09-18 +17738 InChIKey MOIJYNHJLPUMNX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +17741 SMILE CN(C)C=O C3H7NO 0 Marvin 26.1 7 2026-09-18 +17741 InChI InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-18 +17741 InChIKey ZMXDDKWLCZADIW-UHFFFAOYSA-N Marvin 26.1 7 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0 Marvin 26.1 7 2026-09-18 +17791 InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +17791 InChIKey MMNYKQIDRZNIKT-YLANKJTKSA-N Marvin 26.1 7 2026-09-18 +177916 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +177916 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-14,19-21,25,34,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14+,19+,20+,21-,25+/m0/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +177916 InChIKey IIYZSYKTQRIPRG-UPWLPGGHSA-H Marvin 26.1 7 2026-09-18 +177917 SMILE CC12CCCC1C1CCc3cc(O)ccc3C1CC2 C18H24O 0 Marvin 26.1 7 2026-09-18 +177917 InChI InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 C18H24O 0 Marvin 26.1 7 2026-09-18 +177917 InChIKey HJKVPZJVBHWFCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +177918 SMILE CC12CCCC1C1CCc3cc(OS([O-])(=O)=O)ccc3C1CC2 C18H23O4S -1 Marvin 26.1 7 2026-09-18 +177918 InChI InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1 C18H23O4S -1 Marvin 26.1 7 2026-09-18 +177918 InChIKey KFFRVXQLZSOXIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +17792 SMILE [*][*] 0 Marvin 26.1 7 2026-09-18 +177921 SMILE [O-]P([O-])(=O)OC([*])=O CO5P -2 Marvin 26.1 7 2026-09-18 +17795 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 +17795 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-18 +17795 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +17796 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +17796 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +17796 InChIKey RGHNJXZEOKUKBD-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 +178005 SMILE COc1ccc2OC(=O)C=Cc2c1 C10H8O3 0 Marvin 26.1 7 2026-09-18 +178005 InChI InChI=1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3 C10H8O3 0 Marvin 26.1 7 2026-09-18 +178005 InChIKey VKVCJIMMVPXDQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +17802 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1cnc(O)nc1O C9H12N2O6 0 Marvin 26.1 7 2026-09-18 +17802 InChI InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 C9H12N2O6 0 Marvin 26.1 7 2026-09-18 +17802 InChIKey PTJWIQPHWPFNBW-GBNDHIKLSA-N Marvin 26.1 7 2026-09-18 +178023 SMILE C[C@H](CC\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H50O2 0 Marvin 26.1 7 2026-09-18 +178023 InChI InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +178023 InChIKey DLYSUCFWWJEGFQ-AZIDVCJLSA-N Marvin 26.1 7 2026-09-18 +178024 SMILE C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H48O2 0 Marvin 26.1 7 2026-09-18 +178024 InChI InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +178024 InChIKey YVJWSYCNRKXINY-AZIDVCJLSA-N Marvin 26.1 7 2026-09-18 +178025 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +178025 InChI InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/p-1/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +178025 InChIKey KGELVXQPIUKGCO-SPPZYOJVSA-M Marvin 26.1 7 2026-09-18 +178026 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 +178026 InChI InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/p-1/b19-10+/t18-,20-,23?,28-,29-,30+/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 +178026 InChIKey ZTKZZRIVAYGFSF-LYWQSRDLSA-M Marvin 26.1 7 2026-09-18 +178027 SMILE C[C@H](C[C@H](O)\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O C30H43O5 -1 Marvin 26.1 7 2026-09-18 +178027 InChI InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/p-1/b18-15+/t17-,19+,20-,23?,28-,29-,30+/m1/s1 C30H43O5 -1 Marvin 26.1 7 2026-09-18 +178027 InChIKey WCPRSKXCWMBEHO-DLDLXSDHSA-M Marvin 26.1 7 2026-09-18 +178028 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C30H43O4 -1 Marvin 26.1 7 2026-09-18 +178028 InChI InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/p-1/b19-10+/t18-,22-,23?,25+,28-,29-,30-/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 +178028 InChIKey SNZQBBATMLGADX-UXRQJHJJSA-M Marvin 26.1 7 2026-09-18 +178029 SMILE C[C@H](C[C@H](O)\C=C(/C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C30H43O5 -1 Marvin 26.1 7 2026-09-18 +178029 InChI InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/p-1/b18-15+/t17-,19+,22-,23?,25+,28-,29-,30-/m1/s1 C30H43O5 -1 Marvin 26.1 7 2026-09-18 +178029 InChIKey NUTLQKXDJNCAOL-GXZIOYFYSA-M Marvin 26.1 7 2026-09-18 +178033 SMILE CC1CCC2C(C)CCC(C=C12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +178033 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +178033 InChIKey DUYRYUZIBGFLDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +178049 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 +178049 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18?,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 +178049 InChIKey DZUXGQBLFALXCR-OYAZWUNMSA-M Marvin 26.1 7 2026-09-18 +178084 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO C21H30O5 0 Marvin 26.1 7 2026-09-18 +178084 InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +178084 InChIKey XBIDABJJGYNJTK-GNIMZFFESA-N Marvin 26.1 7 2026-09-18 +178086 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)[C@@H]1[C@@H](C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C(C)SC[C@H]([NH2+][*])C([*])=O)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C39H48N6O8S2 0 Marvin 26.1 7 2026-09-18 +178093 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2O C24H30O11S -2 Marvin 26.1 7 2026-09-18 +178093 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 +178093 InChIKey SQOPKKTYGVIMPS-ZDFSTSLFSA-L Marvin 26.1 7 2026-09-18 +178094 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H29O14S2 -3 Marvin 26.1 7 2026-09-18 +178094 InChI InChI=1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H29O14S2 -3 Marvin 26.1 7 2026-09-18 +178094 InChIKey VFPGVQRZZWWOOK-ZDFSTSLFSA-K Marvin 26.1 7 2026-09-18 +178095 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H30O11S -2 Marvin 26.1 7 2026-09-18 +178095 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 +178095 InChIKey XZXBPAODZJETKT-QXYWQCSFSA-L Marvin 26.1 7 2026-09-18 +178096 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)C([O-])=O C24H30O11S -2 Marvin 26.1 7 2026-09-18 +178096 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 +178096 InChIKey IJATWYJZSVYJPL-ZDFSTSLFSA-L Marvin 26.1 7 2026-09-18 +178097 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H30O12S -2 Marvin 26.1 7 2026-09-18 +178097 InChI InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(8-10(12)2-4-14(13)15(24)9-16(25)21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23-,24+/m1/s1 C24H30O12S -2 Marvin 26.1 7 2026-09-18 +178097 InChIKey BHCABORSOHBHQA-OJTRGOJISA-L Marvin 26.1 7 2026-09-18 +178098 SMILE 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Marvin 26.1 7 2026-09-18 +178099 InChIKey WZEUDTCDCKLJGM-LJJCFFLASA-L Marvin 26.1 7 2026-09-18 +178100 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +178100 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +178100 InChIKey CZGFLAQOJPXVRV-FLVROIOLSA-M Marvin 26.1 7 2026-09-18 +178101 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H28O11S -2 Marvin 26.1 7 2026-09-18 +178101 InChI InChI=1S/C24H30O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-16,18-21,23,26-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,18+,19-,20+,21+,23-,24+/m1/s1 C24H28O11S -2 Marvin 26.1 7 2026-09-18 +178101 InChIKey OHNDSIZOMMVECR-NFMHSUPCSA-L Marvin 26.1 7 2026-09-18 +178102 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C27H43O8 -1 Marvin 26.1 7 2026-09-18 +178102 InChI InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/p-1/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1 C27H43O8 -1 Marvin 26.1 7 2026-09-18 +178102 InChIKey ZFFFJLDTCLJDHL-JQYCEVDMSA-M Marvin 26.1 7 2026-09-18 +178103 SMILE 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InChI=1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1 C25H34O11S -2 Marvin 26.1 7 2026-09-18 +178106 InChIKey TWXJVJRXDDFULE-FLCQFZNTSA-L Marvin 26.1 7 2026-09-18 +178107 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CC[C@]2(O)C([O-])=O C26H36O11 -2 Marvin 26.1 7 2026-09-18 +178107 InChI InChI=1S/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/p-2/t11-,12-,13+,14+,16-,17+,18+,19-,20+,22-,24+,25+,26+/m1/s1 C26H36O11 -2 Marvin 26.1 7 2026-09-18 +178107 InChIKey DUGCRLFACJHMID-KIFSAKCFSA-L Marvin 26.1 7 2026-09-18 +178108 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]3O)C([O-])=O)[C@@H]1CC[C@]2(O)C([O-])=O C26H35O14S -3 Marvin 26.1 7 2026-09-18 +178108 InChI InChI=1S/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/p-3/t11-,12-,13+,14+,16-,17+,18-,19+,20+,22-,24+,25+,26+/m1/s1 C26H35O14S -3 Marvin 26.1 7 2026-09-18 +178108 InChIKey SZRSGILSSQWABQ-GVGHDQGYSA-K Marvin 26.1 7 2026-09-18 +17811 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +17811 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-18 +17811 InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-18 +17813 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 +17813 InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +17813 InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 +17814 SMILE OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-18 +17814 InChI InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-18 +17814 InChIKey NGFMICBWJRZIBI-UJPOAAIJSA-N Marvin 26.1 7 2026-09-18 +17815 SMILE OC[C@@H](COC([*])=O)OC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +17818 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)ccc1O C18H18NO4 -1 Marvin 26.1 7 2026-09-18 +17818 InChI InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/p-1/b9-5+ C18H18NO4 -1 Marvin 26.1 7 2026-09-18 +17818 InChIKey NPNNKDMSXVRADT-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 +178193 SMILE [NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S 0 Marvin 26.1 7 2026-09-18 +178193 InChI InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S 0 Marvin 26.1 7 2026-09-18 +178193 InChIKey DWPCPZJAHOETAG-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +178194 SMILE [NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4S 0 Marvin 26.1 7 2026-09-18 +178194 InChI InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4S 0 Marvin 26.1 7 2026-09-18 +178194 InChIKey MBEPFGPQVBIIES-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +178197 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-18 +178197 InChI 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InChI=1S/C58H80N4O12/c1-36(2)29-44-55(67)71-40(9)51(63)59(10)45(30-37(3)4)56(68)72-49(34-42-25-19-15-20-26-42)53(65)61(12)47(32-39(7)8)58(70)74-50(35-43-27-21-16-22-28-43)54(66)62(13)46(31-38(5)6)57(69)73-48(52(64)60(44)11)33-41-23-17-14-18-24-41/h14-28,36-40,44-50H,29-35H2,1-13H3/t40-,44+,45+,46+,47+,48-,49-,50-/m1/s1 C58H80N4O12 0 Marvin 26.1 7 2026-09-18 +180463 InChIKey SJCUDFLMYKZDIG-WTJZDKHRSA-N Marvin 26.1 7 2026-09-18 +180464 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccccc2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC1=O C46H72N4O12 0 Marvin 26.1 7 2026-09-18 +180464 InChI InChI=1S/C46H72N4O12/c1-26(2)21-34-43(55)59-30(9)39(51)47(12)35(22-27(3)4)44(56)60-32(11)41(53)49(14)37(24-29(7)8)46(58)62-38(25-33-19-17-16-18-20-33)42(54)50(15)36(23-28(5)6)45(57)61-31(10)40(52)48(34)13/h16-20,26-32,34-38H,21-25H2,1-15H3/t30-,31-,32-,34+,35+,36+,37+,38-/m1/s1 C46H72N4O12 0 Marvin 26.1 7 2026-09-18 +180464 InChIKey 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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +180498 InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +180498 InChIKey BQMSKLCEWBSPPY-CGSQRZAOSA-N Marvin 26.1 7 2026-09-18 +18052 SMILE C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O10 -1 Marvin 26.1 7 2026-09-18 +18052 InChI InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O10 -1 Marvin 26.1 7 2026-09-18 +18052 InChIKey JNNGEAWILNVFFD-CDJYTOATSA-M Marvin 26.1 7 2026-09-18 +180537 SMILE [O-]C(=O)c1ccc2OCOc2c1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 +180537 InChI InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 +180537 InChIKey VDVJGIYXDVPQLP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +180538 SMILE COc1cccc(c1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +180538 InChI InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +180538 InChIKey XHQZJYCNDZAGLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +180543 SMILE OC[C@H](CCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +180543 InChI InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +180543 InChIKey XPQIPNORJZZYPV-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +180544 SMILE COc1c(O)ccc2C=CC(=O)Oc12 C10H8O4 0 Marvin 26.1 7 2026-09-18 +180544 InChI InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-18 +180544 InChIKey HAQWEMHXSIRYBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +18056 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 +18057 SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O C19H20N2O 0 Marvin 26.1 7 2026-09-18 +18057 InChI InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 +18057 InChIKey MHASSCPGKAMILD-VICVVEARSA-N Marvin 26.1 7 2026-09-18 +18060 SMILE [*]C[*] CH2 0 Marvin 26.1 7 2026-09-18 +18063 SMILE OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C10H17O9 0 Marvin 26.1 7 2026-09-18 +180656 SMILE [O-]C(=O)[C@@H]1CCCN[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +180656 InChI InChI=1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +180656 InChIKey BZIBRGSBQKLEDC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +180657 SMILE Nc1c(O)ccc(C([O-])=O)c1O C7H6NO4 -1 Marvin 26.1 7 2026-09-18 +180657 InChI InChI=1S/C7H7NO4/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,9-10H,8H2,(H,11,12)/p-1 C7H6NO4 -1 Marvin 26.1 7 2026-09-18 +180657 InChIKey GBAYSGRTRJSJIK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +180662 SMILE COc1ccc(C([O-])=O)c(O)c1N C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +180662 InChI InChI=1S/C8H9NO4/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3,10H,9H2,1H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +180662 InChIKey GLNDMRAULQPRMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +18067 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-18 +18067 InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H46O2 0 Marvin 26.1 7 2026-09-18 +18067 InChIKey MBWXNTAXLNYFJB-NKFFZRIASA-N Marvin 26.1 7 2026-09-18 +180678 SMILE COc1ccc(C([O-])=O)c([O-])c1[N+]#N C8H5N2O4 -1 Marvin 26.1 7 2026-09-18 +180678 InChI InChI=1S/C8H6N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3H,1H3,(H-,11,12,13)/p-1 C8H5N2O4 -1 Marvin 26.1 7 2026-09-18 +180678 InChIKey IGWQRYHQYGPQLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +180679 SMILE ON[C@@H](CC([O-])=O)C([O-])=O C4H5NO5 -2 Marvin 26.1 7 2026-09-18 +180679 InChI InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H5NO5 -2 Marvin 26.1 7 2026-09-18 +180679 InChIKey YDBVAWZTOAZPTJ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +180680 SMILE ON(O)[C@@H](CC([O-])=O)C([O-])=O C4H5NO6 -2 Marvin 26.1 7 2026-09-18 +180680 InChI InChI=1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H5NO6 -2 Marvin 26.1 7 2026-09-18 +180680 InChIKey YBYXZVYDFGHKQO-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +180681 SMILE [O-]C(=O)C[C@H](N=O)C([O-])=O C4H3NO5 -2 Marvin 26.1 7 2026-09-18 +180681 InChI InChI=1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H3NO5 -2 Marvin 26.1 7 2026-09-18 +180681 InChIKey UPITYFJYCRTREW-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +180682 SMILE [O-]C(=O)C[C-](C([O-])=O)[N+]([O-])=O C4H2NO6 -3 Marvin 26.1 7 2026-09-18 +180682 InChI InChI=1S/C4H4NO6/c6-3(7)1-2(4(8)9)5(10)11/h1H2,(H,6,7)(H,8,9)/q-1/p-2 C4H2NO6 -3 Marvin 26.1 7 2026-09-18 +180682 InChIKey RXQIPIRPZGXNIA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +18071 SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-18 +18071 InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 +18071 InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +18072 SMILE OC12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 +18072 InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 +18072 InChIKey LTQYPAVLAYVKTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +18083 SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-18 +18083 InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 +18083 InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +18084 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-18 +18084 InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +18084 InChIKey CNIXJDVUMXTEKX-DZBHQSCQSA-N Marvin 26.1 7 2026-09-18 +18086 SMILE O=CCc1c[nH]c2ccccc12 C10H9NO 0 Marvin 26.1 7 2026-09-18 +18086 InChI 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C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +188360 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,24(41)27(42)34-9-8-20(39)33-10-11-61-30(45)18(29(43)44)12-17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h3-7,15-16,18-19,22-24,28,40-41H,8-14H2,1-2H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,22-,23-,24+,28-/m1/s1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +188360 InChIKey DRQIVITWDNJGHP-LNSOOWQSSA-H Marvin 26.1 7 2026-09-18 +188439 SMILE Nc1ccccc1C(CC([O-])=O)C([O-])=O C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +188439 InChI InChI=1S/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +188439 InChIKey BIMROQBWBJXECW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +188440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C([O-])=O)c1ccccc1N C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 +188440 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,25(43)28(44)35-8-7-20(40)34-9-10-62-21(41)11-17(30(45)46)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,42-43H,7-13,32H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,23-,24-,25+,29-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 +188440 InChIKey IDPODWJLQAIJHH-YBHYYHSUSA-H Marvin 26.1 7 2026-09-18 +188441 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)c1ccccc1N C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 +188441 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,25(44)28(45)35-8-7-20(40)34-9-10-62-30(46)17(11-21(41)42)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,43-44H,7-13,32H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,23-,24-,25+,29-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 +188441 InChIKey NHFKMGAXFSSTLU-YBHYYHSUSA-H Marvin 26.1 7 2026-09-18 +188442 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(Cc1ccccc1N)C([O-])=O C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 +188442 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,24(42)27(43)35-8-7-20(40)34-9-10-62-30(46)17(29(44)45)11-16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-23(57-59(47,48)49)22(41)28(56-19)39-15-38-21-25(33)36-14-37-26(21)39/h3-6,14-15,17,19,22-24,28,41-42H,7-13,32H2,1-2H3,(H,34,40)(H,35,43)(H,44,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,22-,23-,24+,28-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 +188442 InChIKey XWMYAGMMKIDKPJ-DTKOOQATSA-H Marvin 26.1 7 2026-09-18 +188443 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1N C30H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +188443 InChI InChI=1S/C30H43N8O17P3S/c1-30(2,25(42)28(43)34-10-9-20(39)33-11-12-59-21(40)8-7-17-5-3-4-6-18(17)31)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-8,15-16,19,23-25,29,41-42H,9-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b8-7+/t19-,23-,24-,25+,29-/m1/s1 C30H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +188443 InChIKey RXRIXPOZRFYPEQ-UIJMKMFPSA-I Marvin 26.1 7 2026-09-18 +188445 SMILE [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +188445 InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +188445 InChIKey ILGMGHZPXRDCCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +188446 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1C([O-])=[NH+]c2ccccc12 C31H37N8O18P3S -6 Marvin 26.1 7 2026-09-18 +188446 InChI InChI=1S/C31H43N8O18P3S/c1-31(2,25(43)29(45)34-8-7-20(40)33-9-10-61-21(41)11-17-16-5-3-4-6-18(16)38-28(17)44)13-54-60(51,52)57-59(49,50)53-12-19-24(56-58(46,47)48)23(42)30(55-19)39-15-37-22-26(32)35-14-36-27(22)39/h3-6,14-15,17,19,23-25,30,42-43H,7-13H2,1-2H3,(H,33,40)(H,34,45)(H,38,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t17?,19-,23-,24-,25+,30-/m1/s1 C31H37N8O18P3S -6 Marvin 26.1 7 2026-09-18 +188446 InChIKey FNICQZVXFBLDDL-KAXUAMJNSA-H Marvin 26.1 7 2026-09-18 +188447 SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +188448 SMILE N[C@H](Cc1ccccc1)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H22N6O7P 0 Marvin 26.1 7 2026-09-18 +188449 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([NH3+])CC([O-])=O)[C@H]1O C14H17N6O9P -1 Marvin 26.1 7 2026-09-18 +188450 SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O7P 0 Marvin 26.1 7 2026-09-18 +188453 SMILE CC(C)[C@@H]1CC[C@]2(C)[C@@H]3CCC(=C)C2[C@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +188453 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14?,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +188453 InChIKey UPVZPMJSRSWJHQ-XUPBQHKHSA-N Marvin 26.1 7 2026-09-18 +188464 SMILE Nc1ccccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 +188464 InChI InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 +188464 InChIKey XZXXWUQOHYJTTC-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +188465 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 +188465 InChI InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +188465 InChIKey IPYACDRNRIVGLI-DMUCZSEVSA-N Marvin 26.1 7 2026-09-18 +188470 SMILE C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C16H19N6O10P -2 Marvin 26.1 7 2026-09-18 +188495 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 +188495 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 +188495 InChIKey QQPPQQNYVDYNAA-VKTWQGKFSA-N Marvin 26.1 7 2026-09-18 +188496 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-18 +188496 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-26,30-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-18 +188496 InChIKey VIPVRXUSPSUXNI-XDMMOTQBSA-N Marvin 26.1 7 2026-09-18 +188499 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 +188499 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 +188499 InChIKey QQPPQQNYVDYNAA-QJZSHHPBSA-N Marvin 26.1 7 2026-09-18 +188918 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 +188918 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 +188918 InChIKey LLFIMDUWAVPJEJ-ADEPYQPQSA-N Marvin 26.1 7 2026-09-18 +188919 SMILE CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48 0 Marvin 26.1 7 2026-09-18 +188919 InChI InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3 C27H48 0 Marvin 26.1 7 2026-09-18 +188919 InChIKey XIIAYQZJNBULGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188920 SMILE CC(C)CC[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48O 0 Marvin 26.1 7 2026-09-18 +188920 InChI InChI=1S/C27H48O/c1-18(2)9-14-25(28)19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25-,26?,27?/m0/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 +188920 InChIKey OLYXNPLLTCKGPC-SZMCTDDBSA-N Marvin 26.1 7 2026-09-18 +188921 SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50 0 Marvin 26.1 7 2026-09-18 +188921 InChI InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3 C28H50 0 Marvin 26.1 7 2026-09-18 +188921 InChIKey WAAWMJYYKITCGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188922 SMILE CC(C)C(C)C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-18 +188922 InChI InChI=1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 +188922 InChIKey XCYIMZFGSRPMQH-YVXPVVMSSA-N Marvin 26.1 7 2026-09-18 +188923 SMILE CCC(CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52 0 Marvin 26.1 7 2026-09-18 +188923 InChI InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3 C29H52 0 Marvin 26.1 7 2026-09-18 +188923 InChIKey GKBHKNPLNHLYHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188924 SMILE CCC(C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52O 0 Marvin 26.1 7 2026-09-18 +188924 InChI InChI=1S/C29H52O/c1-7-21(19(2)3)18-27(30)20(4)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28?,29?/m0/s1 C29H52O 0 Marvin 26.1 7 2026-09-18 +188924 InChIKey TVGPNLFBDBNZSL-GPVPRDKBSA-N Marvin 26.1 7 2026-09-18 +188925 SMILE CC(=O)c1cc(C)c(O)c(C)c1O C10H12O3 0 Marvin 26.1 7 2026-09-18 +188925 InChI InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 +188925 InChIKey AMZNYVFIWCPUAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188926 SMILE CC(=O)c1cc(C)c(O)c(CO)c1O C10H12O4 0 Marvin 26.1 7 2026-09-18 +188926 InChI InChI=1S/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 +188926 InChIKey NZEIRBAZKZISJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188927 SMILE CC(=O)C1=C(O)C(=C)C(=O)C(C)=C1 C10H10O3 0 Marvin 26.1 7 2026-09-18 +188927 InChI InChI=1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3 C10H10O3 0 Marvin 26.1 7 2026-09-18 +188927 InChIKey KPYMODXRSSIYIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188928 SMILE COCc1c(O)c(C)cc(C(C)=O)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 +188928 InChI InChI=1S/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 +188928 InChIKey GKRZTNJKOXOWDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +188929 SMILE CCOCc1c(O)c(C)cc(C(C)=O)c1O C12H16O4 0 Marvin 26.1 7 2026-09-18 +188929 InChI 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InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/p-1/t18-,25-,26+/m0/s1 C26H25O11 -1 Marvin 26.1 7 2026-09-18 +188936 InChIKey BZMBZYHOJLRPNO-LGIRGXTLSA-M Marvin 26.1 7 2026-09-18 +188937 SMILE C[C@H]1OC(=O)[C@@]2(Cc3c(O)c(C)cc(C(C)=O)c3O)Cc3c(O)c(cc(C)c3O[C@@]12O)C(C)=O C25H26O9 0 Marvin 26.1 7 2026-09-18 +188937 InChI InChI=1S/C25H26O9/c1-10-6-15(12(3)26)20(29)17(19(10)28)8-24-9-18-21(30)16(13(4)27)7-11(2)22(18)34-25(24,32)14(5)33-23(24)31/h6-7,14,28-30,32H,8-9H2,1-5H3/t14-,24-,25+/m1/s1 C25H26O9 0 Marvin 26.1 7 2026-09-18 +188937 InChIKey PJEDYQWLAZPOEC-ZIHYYHESSA-N Marvin 26.1 7 2026-09-18 +188985 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 +188985 InChI 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CCCCCCCCCCCCCCCC(=O)[C@H](CO)N=C([O-])CCCCCCC\C=C/CCCCCC C34H64NO3 -1 Marvin 26.1 7 2026-09-18 +189544 InChI InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/p-1/b16-14-/t32-/m0/s1 C34H64NO3 -1 Marvin 26.1 7 2026-09-18 +189544 InChIKey ZUTNFFQGTRZIQE-ZMHHRVERSA-M Marvin 26.1 7 2026-09-18 +189549 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O C20H32O 0 Marvin 26.1 7 2026-09-18 +189549 InChI InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+ C20H32O 0 Marvin 26.1 7 2026-09-18 +189549 InChIKey AVHRJMXIKKJVHG-QIRCYJPOSA-N Marvin 26.1 7 2026-09-18 +189554 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C23H39NO2S 0 Marvin 26.1 7 2026-09-18 +189554 InChI InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1 C23H39NO2S 0 Marvin 26.1 7 2026-09-18 +189554 InChIKey ZVHYBHXYDZELLD-REPDADMKSA-N Marvin 26.1 7 2026-09-18 +189555 SMILE CC[n+]1cnc2n(cnc2c1N)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C12H16N5O5P 0 Marvin 26.1 7 2026-09-18 +189556 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc(O)c1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +189556 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +189556 InChIKey WOPRCGRQVLJGCX-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +189557 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +189557 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +189557 InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +189558 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)c(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +189558 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +189558 InChIKey BWFUCVJSCADRJW-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +189559 SMILE Oc1cc(O)cc(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +189559 InChI InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +189559 InChIKey IOVOJJDSFSXJQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +189572 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC[C@@H]3CCSS3)[C@@H]2O)[C@@H](O)[C@H]1O C23H34N5O15P2S2 -1 Marvin 26.1 7 2026-09-18 +189572 InChI InChI=1S/C23H35N5O15P2S2/c24-20-15-21(26-9-25-20)28(10-27-15)22-18(32)16(30)12(40-22)7-38-44(34,35)43-45(36,37)39-8-13-17(31)19(23(33)41-13)42-14(29)4-2-1-3-11-5-6-46-47-11/h9-13,16-19,22-23,30-33H,1-8H2,(H,34,35)(H,36,37)(H2,24,25,26)/p-1/t11-,12-,13-,16-,17-,18-,19-,22-,23?/m1/s1 C23H34N5O15P2S2 -1 Marvin 26.1 7 2026-09-18 +189572 InChIKey QVYAUSLTHSZPGE-PTDMADCPSA-M Marvin 26.1 7 2026-09-18 +189573 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC[C@@H]3SC[C@@H]4[NH+]=C([O-])N[C@H]34)[C@@H]2O)[C@@H](O)[C@H]1O C25H36N7O16P2S -1 Marvin 26.1 7 2026-09-18 +189573 InChI InChI=1S/C25H37N7O16P2S/c26-21-16-22(28-8-27-21)32(9-29-16)23-19(36)17(34)11(45-23)5-43-49(39,40)48-50(41,42)44-6-12-18(35)20(24(37)46-12)47-14(33)4-2-1-3-13-15-10(7-51-13)30-25(38)31-15/h8-13,15,17-20,23-24,34-37H,1-7H2,(H,39,40)(H,41,42)(H2,26,27,28)(H2,30,31,38)/p-1/t10-,11+,12+,13-,15-,17+,18+,19+,20+,23+,24?/m0/s1 C25H36N7O16P2S -1 Marvin 26.1 7 2026-09-18 +189573 InChIKey GCWCBBFOEBTFCM-ZRNDBVKMSA-M Marvin 26.1 7 2026-09-18 +189574 SMILE CC(=O)OC(CO[*])COC([*])=O C6H8O5 0 Marvin 26.1 7 2026-09-18 +189583 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])n1cnc2c1ncn1ccnc21 C12H11N5O5P -1 Marvin 26.1 7 2026-09-18 +189585 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])N1C=Cc2nccn2C1=O C11H11N3O6P -1 Marvin 26.1 7 2026-09-18 +189586 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])n1cnc2c1N=C1NC=CN1C2=O C12H11N5O6P -1 Marvin 26.1 7 2026-09-18 +189587 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C C20H42NO2 1 Marvin 26.1 7 2026-09-18 +189587 InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-18 +189587 InChIKey YRXOQXUDKDCXME-YIVRLKKSSA-O Marvin 26.1 7 2026-09-18 +189631 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO6 1 Marvin 26.1 7 2026-09-18 +189632 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H16NO6 1 Marvin 26.1 7 2026-09-18 +189633 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C17H29N2O11 1 Marvin 26.1 7 2026-09-18 +189634 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O11 1 Marvin 26.1 7 2026-09-18 +189636 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C16H28NO11 1 Marvin 26.1 7 2026-09-18 +189637 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O C15H26NO11 1 Marvin 26.1 7 2026-09-18 +189638 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C24H41N2O16 1 Marvin 26.1 7 2026-09-18 +189639 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C23H39N2O16 1 Marvin 26.1 7 2026-09-18 +189645 SMILE COc1cc(ccc1O)[C@@H](O)C[NH3+] C9H14NO3 1 Marvin 26.1 7 2026-09-18 +189645 InChI InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +189645 InChIKey YNYAYWLBAHXHLL-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +189646 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 +189646 InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 +189646 InChIKey JWJCTZKFYGDABJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +189673 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C31H52N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189673 InChI InChI=1S/C31H53N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(37)50-27-25(39)21(49-31(27)41)17-47-53(44,45)51-52(42,43)46-16-20-24(38)26(40)30(48-20)36-19-35-23-28(32)33-18-34-29(23)36/h18-21,24-27,30-31,38-41H,2-17H2,1H3,(H,42,43)(H,44,45)(H2,32,33,34)/p-1/t20-,21-,24-,25-,26-,27-,30-,31?/m1/s1 C31H52N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189673 InChIKey KFLCWQDLOJLOAV-PPZPTHIZSA-M Marvin 26.1 7 2026-09-18 +189674 SMILE CCCCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C29H48N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189674 InChI InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/p-1/t18-,19-,22-,23-,24-,25-,28-,29?/m1/s1 C29H48N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189674 InChIKey UIDOGMGTRGOBRS-XTIGVTNDSA-M Marvin 26.1 7 2026-09-18 +189687 SMILE CCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C27H44N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189687 InChI InChI=1S/C27H45N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-18(33)46-23-21(35)17(45-27(23)37)13-43-49(40,41)47-48(38,39)42-12-16-20(34)22(36)26(44-16)32-15-31-19-24(28)29-14-30-25(19)32/h14-17,20-23,26-27,34-37H,2-13H2,1H3,(H,38,39)(H,40,41)(H2,28,29,30)/p-1/t16-,17-,20-,21-,22-,23-,26-,27?/m1/s1 C27H44N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189687 InChIKey JNNOTBZHIYZBTB-JVCKPCHYSA-M Marvin 26.1 7 2026-09-18 +189688 SMILE CCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C25H40N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189688 InChI InChI=1S/C25H41N5O15P2/c1-2-3-4-5-6-7-8-9-16(31)44-21-19(33)15(43-25(21)35)11-41-47(38,39)45-46(36,37)40-10-14-18(32)20(34)24(42-14)30-13-29-17-22(26)27-12-28-23(17)30/h12-15,18-21,24-25,32-35H,2-11H2,1H3,(H,36,37)(H,38,39)(H2,26,27,28)/p-1/t14-,15-,18-,19-,20-,21-,24-,25?/m1/s1 C25H40N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189688 InChIKey OWVFTUODSKMWAZ-GMCRMSNUSA-M Marvin 26.1 7 2026-09-18 +189693 SMILE CCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C23H36N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189693 InChI InChI=1S/C23H37N5O15P2/c1-2-3-4-5-6-7-14(29)42-19-17(31)13(41-23(19)33)9-39-45(36,37)43-44(34,35)38-8-12-16(30)18(32)22(40-12)28-11-27-15-20(24)25-10-26-21(15)28/h10-13,16-19,22-23,30-33H,2-9H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)/p-1/t12-,13-,16-,17-,18-,19-,22-,23?/m1/s1 C23H36N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189693 InChIKey HMQLJKZQKUITKI-IUHSBPRQSA-M Marvin 26.1 7 2026-09-18 +189703 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC([*])=O C24H47NO8P 0 Marvin 26.1 7 2026-09-18 +189844 SMILE CCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C21H32N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189844 InChI InChI=1S/C21H33N5O15P2/c1-2-3-4-5-12(27)40-17-15(29)11(39-21(17)31)7-37-43(34,35)41-42(32,33)36-6-10-14(28)16(30)20(38-10)26-9-25-13-18(22)23-8-24-19(13)26/h8-11,14-17,20-21,28-31H,2-7H2,1H3,(H,32,33)(H,34,35)(H2,22,23,24)/p-1/t10-,11-,14-,15-,16-,17-,20-,21?/m1/s1 C21H32N5O15P2 -1 Marvin 26.1 7 2026-09-18 +189844 InChIKey VCCDTGOUZKULQV-XOIFJVBMSA-M Marvin 26.1 7 2026-09-18 +189848 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-18 +189848 InChI InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40,43H,4-11,16-17,22-39H2,1-3H3,(H,46,47)/b14-12-,15-13-,20-18-,21-19-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-18 +189848 InChIKey OTAOWKWQWVDLPA-OZPUJIEZSA-N Marvin 26.1 7 2026-09-18 +189849 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78NO8P 0 Marvin 26.1 7 2026-09-18 +189849 InChI InChI=1S/C43H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,47,48)/b15-13-,16-14-,21-19-,22-20-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-18 +189849 InChIKey OUZIZLCUHUZKOQ-GKEUTSOASA-N Marvin 26.1 7 2026-09-18 +189850 SMILE CCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C12H23N2O2 1 Marvin 26.1 7 2026-09-18 +189851 SMILE CCCCCC\C=C/CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H41N2O2 1 Marvin 26.1 7 2026-09-18 +189854 SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2 1 Marvin 26.1 7 2026-09-18 +189855 SMILE [NH3+]CCCC[C@H](NC(=O)C[NH3+])C([*])=O C8H18N3O2 2 Marvin 26.1 7 2026-09-18 +189856 SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C[NH3+])C([*])=O C22H43N3O3 1 Marvin 26.1 7 2026-09-18 +189858 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C41H70NO8P 0 Marvin 26.1 7 2026-09-18 +189858 InChI InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39H,3-4,9-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-/m1/s1 C41H70NO8P 0 Marvin 26.1 7 2026-09-18 +189858 InChIKey WIHSZOXPODIZSW-KJIWEYRQSA-N Marvin 26.1 7 2026-09-18 +189859 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H72NO8P 0 Marvin 26.1 7 2026-09-18 +189859 InChI InChI=1S/C42H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,40,43H,4-5,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-/t40-/m1/s1 C42H72NO8P 0 Marvin 26.1 7 2026-09-18 +189859 InChIKey DCGZAURDQLFITG-RANGPUTESA-N Marvin 26.1 7 2026-09-18 +189860 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H74NO8P 0 Marvin 26.1 7 2026-09-18 +189860 InChI InChI=1S/C43H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3,(H,47,48)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-/t41-/m1/s1 C43H74NO8P 0 Marvin 26.1 7 2026-09-18 +189860 InChIKey NHTLNXKTYAMULV-WBFRYJMQSA-N Marvin 26.1 7 2026-09-18 +189861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C44H76NO8P 0 Marvin 26.1 7 2026-09-18 +189861 InChI InChI=1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-18 +189861 InChIKey TWKFKYIDQXCADO-HUGOHECISA-N Marvin 26.1 7 2026-09-18 +189862 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO8P 0 Marvin 26.1 7 2026-09-18 +189862 InChI InChI=1S/C45H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,26,28,32,34,43H,5-6,8,10-12,14,16-18,21,24-25,27,29-31,33,35-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,20-19-,23-22-,28-26-,34-32-/t43-/m1/s1 C45H78NO8P 0 Marvin 26.1 7 2026-09-18 +189862 InChIKey MAEOLZGXEMAHLZ-REGBRMSYSA-N Marvin 26.1 7 2026-09-18 +189868 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 +189868 InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 +189868 InChIKey YFGBQHOOROIVKG-FKBYEOEOSA-J Marvin 26.1 7 2026-09-18 +189869 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C42H51N10O9S -5 Marvin 26.1 7 2026-09-18 +189869 InChI InChI=1S/C42H56N10O9S/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46)/p-5/t30-,31-,32-,33-,34-/m0/s1 C42H51N10O9S -5 Marvin 26.1 7 2026-09-18 +189869 InChIKey KTQKWSPZOZKAEE-LJADHVKFSA-I Marvin 26.1 7 2026-09-18 +189870 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C15H23N5O3 0 Marvin 26.1 7 2026-09-18 +189870 InChI InChI=1S/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O3 0 Marvin 26.1 7 2026-09-18 +189870 InChIKey PQBHGSGQZSOLIR-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +190013 SMILE OC1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +190013 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +190013 InChIKey LABWFKZNXLWHGQ-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 +190019 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +190019 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +190019 InChIKey QFBWOLBPVQLZEH-QTVWNMPRSA-M Marvin 26.1 7 2026-09-18 +19168 SMILE CC12CCC3C(CCC4CCCCC34[*])C1CCC2=O C18H27O 0 Marvin 26.1 7 2026-09-18 +19203 SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-18 +19203 InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-18 +19203 InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +19298 SMILE [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 +19298 InChI InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 +19298 InChIKey AHDWVTPNJCBFTN-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 +19327 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 +19327 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 +19327 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-18 +19333 SMILE COc1c(Cl)cc(Cl)cc1Cl C7H5Cl3O 0 Marvin 26.1 7 2026-09-18 +19333 InChI InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 C7H5Cl3O 0 Marvin 26.1 7 2026-09-18 +19333 InChIKey WCVOGSZTONGSQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +19351 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 +19351 InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 +19351 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +19375 SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +19375 InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +19375 InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-18 +19418 SMILE CC([O-])=NC=C(C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-18 +19418 InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3 C8H8NO6 -3 Marvin 26.1 7 2026-09-18 +19418 InChIKey BHXUWJPOOLFBAP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +1949 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +1949 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +1949 InChIKey FOUJWBXBKVVHCJ-YIJYGBTNSA-N Marvin 26.1 7 2026-09-18 +19504 SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 +19504 InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 +19504 InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 +19566 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O5 0 Marvin 26.1 7 2026-09-18 +19566 InChI InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C27H44O5 0 Marvin 26.1 7 2026-09-18 +19566 InChIKey CRAPXAGGASWTPU-VQOIUDCISA-N Marvin 26.1 7 2026-09-18 +1958 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O C10H12N5O4 1 Marvin 26.1 7 2026-09-18 +1958 InChI InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H12N5O4 1 Marvin 26.1 7 2026-09-18 +1958 InChIKey CWNMDMYGRVHXDR-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +19641 SMILE CC(C)(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +19641 InChI InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +19641 InChIKey BWLBGMIXKSTLSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +19775 SMILE [O-]C(=O)c1ccc2ccccc2n1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +19775 InChI InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +19775 InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +19780 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[S-] C9H12N3O4S -1 Marvin 26.1 7 2026-09-18 +19780 InChI InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H12N3O4S -1 Marvin 26.1 7 2026-09-18 +19780 InChIKey RHFUOMFWUGWKKO-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +19812 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +19812 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +19812 InChIKey INDVLXYUCBVVKW-PXBBAZSNSA-N Marvin 26.1 7 2026-09-18 +19950 SMILE COc1cc(cc(O)c1O)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-18 +19950 InChI InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +19950 InChIKey KWCCUYSXAYTNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +19981 SMILE O[C@@H]1C=CC=C(Cl)[C@@H]1O C6H7ClO2 0 Marvin 26.1 7 2026-09-18 +19981 InChI InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1 C6H7ClO2 0 Marvin 26.1 7 2026-09-18 +19981 InChIKey CEKJBAXHIQWXBY-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +20 SMILE CC1(C)[C@@H]2CC[C@@H](C2)C1=C C10H16 0 Marvin 26.1 7 2026-09-18 +20 InChI InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +20 InChIKey CRPUJAZIXJMDBK-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 +20000 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O4 0 Marvin 26.1 7 2026-09-18 +20000 InChI InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H46O4 0 Marvin 26.1 7 2026-09-18 +20000 InChIKey SVBMASFUJDIDJC-XFJIFGBKSA-N Marvin 26.1 7 2026-09-18 +20114 SMILE Cc1cc2ccccc2nc1O C10H9NO 0 Marvin 26.1 7 2026-09-18 +20114 InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 +20114 InChIKey POYSUXIHCXBJPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +20140 SMILE Cc1cnc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-18 +20140 InChI InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3 C10H9N 0 Marvin 26.1 7 2026-09-18 +20140 InChIKey DTBDAFLSBDGPEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +20156 SMILE CC12CCC3C(CCC4CC(=O)C=CC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 +20177 SMILE CCC(=O)CC([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-18 +20177 InChI InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +20177 InChIKey FHSUFDYFOHSYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2030 SMILE Nc1[nH]c[nH+]c1C([O-])=N C4H6N4O 0 Marvin 26.1 7 2026-09-18 +2030 InChI InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) C4H6N4O 0 Marvin 26.1 7 2026-09-18 +2030 InChIKey DVNYTAVYBRSTGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +203600 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +203600 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +203600 InChIKey MMWCIQZXVOZEGG-XJTPDSDZSA-H Marvin 26.1 7 2026-09-18 +20476 SMILE [O-]C(=O)c1ccc(cc1)S([O-])(=O)=O C7H4O5S -2 Marvin 26.1 7 2026-09-18 +20476 InChI InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 C7H4O5S -2 Marvin 26.1 7 2026-09-18 +20476 InChIKey HWAQOZGATRIYQG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +20479 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 +20479 InChI InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2 C6H4O7S -2 Marvin 26.1 7 2026-09-18 +20479 InChIKey WEEOYKXHMIPYQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +20480 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([S-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +20480 InChI InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +20480 InChIKey ZLOIGESWDJYCTF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +20551 SMILE Nc1ccc(O)c(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +20551 InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +20551 InChIKey KBOPZPXVLCULAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +20710 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 +20710 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +20710 InChIKey URNVSZVQLKHKDE-WAFXAADMSA-N Marvin 26.1 7 2026-09-18 +20712 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 +20712 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 +20712 InChIKey VXBLCLVRWCLEOX-BFYSZXNBSA-N Marvin 26.1 7 2026-09-18 +20714 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 +20714 InChI InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 +20714 InChIKey ZHZKWZJLUNXOSN-YUZBOUAZSA-N Marvin 26.1 7 2026-09-18 +20716 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-18 +20716 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 +20716 InChIKey WPHVOXMMNSLJSF-GUOPQYDVSA-N Marvin 26.1 7 2026-09-18 +20717 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-18 +20717 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 +20717 InChIKey WPHVOXMMNSLJSF-DAWJDVIISA-N Marvin 26.1 7 2026-09-18 +20747 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 +20747 InChI InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +20747 InChIKey NBJZGNFIZZWBOJ-JSHJXQBASA-N Marvin 26.1 7 2026-09-18 +20750 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +20750 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +20750 InChIKey ZKUSPPOKDDRMIU-JJYYJPOSSA-K Marvin 26.1 7 2026-09-18 +20760 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-18 +20760 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-18 +20760 InChIKey CVXIEYXJQSRIAC-KLUYZAHOSA-N Marvin 26.1 7 2026-09-18 +20794 SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +20794 InChI InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +20794 InChIKey OGHAROSJZRTIOK-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +20814 SMILE Oc1c(O)c2ccccc2c2ccccc12 C14H10O2 0 Marvin 26.1 7 2026-09-18 +20814 InChI InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-18 +20814 InChIKey ODUSUXJNDWKJKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +211 SMILE CC(=C)[C@@H](CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 +211 InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1/t9-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +211 InChIKey NJOIWWRMLFSDTM-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +2124 SMILE Cc1ncc2C(=O)OCc2c1O C8H7NO3 0 Marvin 26.1 7 2026-09-18 +2124 InChI InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-18 +2124 InChIKey PPAXBSPBIWBREI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +21291 SMILE C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +21291 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1 C6H11O6 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C[C@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 +29579 InChI InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 +29579 InChIKey XOZIUKBZLSUILX-GIQCAXHBSA-N Marvin 26.1 7 2026-09-18 +295975 SMILE C[N+](C)(C)CCOP([O-])([O-])=O C5H13NO4P -1 Marvin 26.1 7 2026-09-18 +295975 InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C5H13NO4P -1 Marvin 26.1 7 2026-09-18 +295975 InChIKey YHHSONZFOIEMCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +29613 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C27H46O10 0 Marvin 26.1 7 2026-09-18 +29613 InChI InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1 C27H46O10 0 Marvin 26.1 7 2026-09-18 +29613 InChIKey WBLQSDZLJBWRPL-WQMXQYMNSA-N Marvin 26.1 7 2026-09-18 +29614 SMILE C[C@@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C C26H44O10 0 Marvin 26.1 7 2026-09-18 +29614 InChI InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1 C26H44O10 0 Marvin 26.1 7 2026-09-18 +29614 InChIKey SBBLTTCUMKGRJI-GYHYDPCPSA-N Marvin 26.1 7 2026-09-18 +29616 SMILE CC(C)C1=CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-18 +29616 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +29616 InChIKey ASPVQUYRFYUDSC-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 +29650 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C20H32O5 0 Marvin 26.1 7 2026-09-18 +29650 InChI InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 +29650 InChIKey YFFOFFWSBYZSOI-HQWJGCFGSA-N Marvin 26.1 7 2026-09-18 +29651 SMILE CC(C)=C1CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-18 +29651 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +29651 InChIKey MRRHSEMHYVQUFK-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 +29700 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O C23H38O5 0 Marvin 26.1 7 2026-09-18 +29700 InChI InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1 C23H38O5 0 Marvin 26.1 7 2026-09-18 +29700 InChIKey YJSXTLYNFBFHAT-HJOMEYPASA-N Marvin 26.1 7 2026-09-18 +29743 SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-18 +29743 InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-18 +29743 InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +29744 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 +29744 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 +29744 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-M Marvin 26.1 7 2026-09-18 +29746 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-18 +29746 InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-18 +29746 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-18 +29747 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +29747 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +29747 InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-M Marvin 26.1 7 2026-09-18 +29748 SMILE O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 +29748 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 +29748 InChIKey WTFXTQVDAKGDEY-HTQZYQBOSA-L Marvin 26.1 7 2026-09-18 +29749 SMILE COc1cc(\C=C\C([O-])=O)ccc1O C10H9O4 -1 Marvin 26.1 7 2026-09-18 +29749 InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-18 +29749 InChIKey KSEBMYQBYZTDHS-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +29751 SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 7 2026-09-18 +29751 InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C7H11O6 -1 Marvin 26.1 7 2026-09-18 +29751 InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-M Marvin 26.1 7 2026-09-18 +29780 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 +29780 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 +29780 InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +29805 SMILE OCC([O-])=O C2H3O3 -1 Marvin 26.1 7 2026-09-18 +29805 InChI InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C2H3O3 -1 Marvin 26.1 7 2026-09-18 +29805 InChIKey AEMRFAOFKBGASW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +29806 SMILE [O-]C(=O)\C=C\C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-18 +29806 InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ C4H2O4 -2 Marvin 26.1 7 2026-09-18 +29806 InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +29807 SMILE CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59O16 -3 Marvin 26.1 7 2026-09-18 +29807 InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 C42H59O16 -3 Marvin 26.1 7 2026-09-18 +29807 InChIKey LPLVUJXQOOQHMX-QWBHMCJMSA-K Marvin 26.1 7 2026-09-18 +29917 SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +29919 SMILE [SH-] HS -1 Marvin 26.1 7 2026-09-18 +29919 InChI InChI=1S/H2S/h1H2/p-1 HS -1 Marvin 26.1 7 2026-09-18 +29919 InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +29920 SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-18 +29920 InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-18 +29920 InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +29934 SMILE O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 +29934 InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ C10H8O6 -2 Marvin 26.1 7 2026-09-18 +29934 InChIKey FPWMCUPFBRFMLH-XGAOUMNUSA-L Marvin 26.1 7 2026-09-18 +29947 SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +29950 SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +29954 SMILE [*][NH2+][C@@H](Cc1c[nH]c2ccccc12)C([*])=O C11H11N2O 1 Marvin 26.1 7 2026-09-18 +29959 SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +29959 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +29959 InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +29961 SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +29962 SMILE [O-]C(=O)C[C@@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +29965 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +29969 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +29973 SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +29979 SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +29985 SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +29985 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +29985 InChIKey WHUUTDBJXJRKMK-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +29986 SMILE [NH3+][C@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +29986 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +29986 InChIKey WHUUTDBJXJRKMK-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +29990 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +29990 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +29990 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +29991 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +29991 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +29991 InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +29998 SMILE OC[C@@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +29999 SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +300 SMILE CC1=CC[C@@H](CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-18 +300 InChI 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COc1cc(\C=C\C([O-])=O)cc(OC)c1O C11H11O5 -1 Marvin 26.1 7 2026-09-18 +30023 InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ C11H11O5 -1 Marvin 26.1 7 2026-09-18 +30023 InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +30031 SMILE [O-]C(=O)CCC([O-])=O C4H4O4 -2 Marvin 26.1 7 2026-09-18 +30031 InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C4H4O4 -2 Marvin 26.1 7 2026-09-18 +30031 InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +30037 SMILE CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C[C@H](CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-18 +30037 InChI InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +30037 InChIKey FRJSECSOXKQMOD-HQRMLTQVSA-N Marvin 26.1 7 2026-09-18 +30038 SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 +30038 InChI InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +30038 InChIKey QHDGSWAXTYWVOP-ZNWBIBPKSA-N Marvin 26.1 7 2026-09-18 +30041 SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C C20H32O2 0 Marvin 26.1 7 2026-09-18 +30041 InChI InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +30041 InChIKey VTDWDDILICLAEK-RDGCENLJSA-N Marvin 26.1 7 2026-09-18 +30042 SMILE CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O2 0 Marvin 26.1 7 2026-09-18 +30042 InChI InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C22H34O2 0 Marvin 26.1 7 2026-09-18 +30042 InChIKey APIZAZFFQBVSJA-ZJDLJICXSA-N Marvin 26.1 7 2026-09-18 +30043 SMILE [O-]C(=O)c1ccc(cc1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-18 +30043 InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-18 +30043 InChIKey KKEYFWRCBNTPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +30066 SMILE [O-]C(=O)CS C2H3O2S -1 Marvin 26.1 7 2026-09-18 +30066 InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C2H3O2S -1 Marvin 26.1 7 2026-09-18 +30066 InChIKey CWERGRDVMFNCDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +30087 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 +30087 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 +30087 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +30089 SMILE CC([O-])=O C2H3O2 -1 Marvin 26.1 7 2026-09-18 +30089 InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 C2H3O2 -1 Marvin 26.1 7 2026-09-18 +30089 InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +30109 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 +30109 InChI InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +30109 InChIKey HLAWVOWADPNAGN-BAHZUFOISA-N Marvin 26.1 7 2026-09-18 +30154 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 +30154 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +30154 InChIKey XMRPGKVKISIQBV-XWOJZHJZSA-N Marvin 26.1 7 2026-09-18 +30156 SMILE C1CN=C2N=CN=CC2=N1 C6H6N4 0 Marvin 26.1 7 2026-09-18 +30156 InChI InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C6H6N4 0 Marvin 26.1 7 2026-09-18 +30156 InChIKey KVDQMARGGBLIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +30212 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +30232 SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-18 +30232 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +30232 InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 +30245 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 +30245 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 +30245 InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +30248 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) C5H9NO2 0 Marvin 26.1 7 2026-09-18 +30322 InChIKey ARJPPNFIEQKVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +30477 SMILE [O-][Te]([O-])=O O3Te -2 Marvin 26.1 7 2026-09-18 +30477 InChI InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2 O3Te -2 Marvin 26.1 7 2026-09-18 +30477 InChIKey SITVSCPRJNYAGV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +305790 SMILE [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +305790 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +305790 InChIKey XUIIKFGFIJCVMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +30612 SMILE O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 +30612 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C6H8O8 -2 Marvin 26.1 7 2026-09-18 +30612 InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L Marvin 26.1 7 2026-09-18 +30616 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +30616 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +30616 InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +30620 SMILE [O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-18 +30620 InChI InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C7H5NO4 -2 Marvin 26.1 7 2026-09-18 +30620 InChIKey UWOCFOFVIBZJGH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +30623 SMILE [O-]C(=O)C([O-])=O C2O4 -2 Marvin 26.1 7 2026-09-18 +30623 InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2 C2O4 -2 Marvin 26.1 7 2026-09-18 +30623 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26.1 7 2026-09-18 +32814 InChI InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1 C5H6N2O5 -2 Marvin 26.1 7 2026-09-18 +32814 InChIKey HLKXYZVTANABHZ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +32875 SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +32879 SMILE CCC C3H8 0 Marvin 26.1 7 2026-09-18 +32879 InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 C3H8 0 Marvin 26.1 7 2026-09-18 +32879 InChIKey ATUOYWHBWRKTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +32888 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +32888 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +32888 InChIKey JLYXXMFPNIAWKQ-GNIYUCBRSA-N Marvin 26.1 7 2026-09-18 +32897 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C22H32O9 0 Marvin 26.1 7 2026-09-18 +32897 InChI InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C22H32O9 0 Marvin 26.1 7 2026-09-18 +32897 InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N Marvin 26.1 7 2026-09-18 +32898 SMILE CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C C31H38O11 0 Marvin 26.1 7 2026-09-18 +32898 InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C31H38O11 0 Marvin 26.1 7 2026-09-18 +32898 InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N Marvin 26.1 7 2026-09-18 +32922 SMILE O[C@H]1C=CC=C([C@H]1O)c1ccccc1 C12H12O2 0 Marvin 26.1 7 2026-09-18 +32922 InChI InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1 C12H12O2 0 Marvin 26.1 7 2026-09-18 +32922 InChIKey UMAHGMFKBJHGME-NWDGAFQWSA-N Marvin 26.1 7 2026-09-18 +32955 SMILE [*]C1([*])OC1([*])[*] C2O 0 Marvin 26.1 7 2026-09-18 +32966 SMILE O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +32966 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +32966 InChIKey RNBGYGVWRKECFJ-ARQDHWQXSA-J Marvin 26.1 7 2026-09-18 +33007 SMILE [Cr+6] Cr 6 Marvin 26.1 7 2026-09-18 +33007 InChI InChI=1S/Cr/q+6 Cr 6 Marvin 26.1 7 2026-09-18 +33007 InChIKey JOPOVCBBYLSVDA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +33019 SMILE OP([O-])(=O)OP([O-])([O-])=O HO7P2 -3 Marvin 26.1 7 2026-09-18 +33019 InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 HO7P2 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ C9H10O 0 Marvin 26.1 7 2026-09-18 +33227 InChIKey OOCCDEMITAIZTP-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +33270 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-18 +33270 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-18 +33270 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-18 +33275 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +33275 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +33275 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 +33276 SMILE 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InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +35306 InChIKey PGYAYSRVSAJXTE-FTLOKQSXSA-N Marvin 26.1 7 2026-09-18 +35328 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC C42H60O2 0 Marvin 26.1 7 2026-09-18 +35328 InChI InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H60O2 0 Marvin 26.1 7 2026-09-18 +35328 InChIKey VAZQBTJCYODOSV-HZUCFJANSA-N Marvin 26.1 7 2026-09-18 +35330 SMILE 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SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +36257 InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +36257 InChIKey WBWWGRHZICKQGZ-HZAMXZRMSA-L Marvin 26.1 7 2026-09-18 +36261 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +36261 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +36261 InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-L 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Marvin 26.1 7 2026-09-18 +36714 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +36714 InChIKey CBMYJHIOYJEBSB-GCXXXECGSA-N Marvin 26.1 7 2026-09-18 +36715 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 +36715 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +36715 InChIKey CBMYJHIOYJEBSB-VXZRPZIYSA-N Marvin 26.1 7 2026-09-18 +36729 SMILE C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 +36729 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 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26.1 7 2026-09-18 +3686 InChI InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 C15H12O3 0 Marvin 26.1 7 2026-09-18 +3686 InChIKey ZZBWSNKBZKPGAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3687 SMILE Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 C15H10O4 0 Marvin 26.1 7 2026-09-18 +3687 InChI InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 C15H10O4 0 Marvin 26.1 7 2026-09-18 +3687 InChIKey LQGUBLBATBMXHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +368997 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +368997 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +368997 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +36986 SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +36986 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 +37573 InChIKey WTGXAWKVZMQEDA-XFWGRBSCSA-N Marvin 26.1 7 2026-09-18 +37575 SMILE Cc1c(CCOP([O-])([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 +37575 InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 +37575 InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +37581 SMILE [*]C1OC(=O)C([*])C1[*] C4H3O2 0 Marvin 26.1 7 2026-09-18 +37619 SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +37619 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +37619 InChIKey WQZGKKKJIJFFOK-DHVFOXMCSA-N Marvin 26.1 7 2026-09-18 +37623 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +37623 InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +37623 InChIKey BQMSKLCEWBSPPY-IKVTXIKFSA-N Marvin 26.1 7 2026-09-18 +37640 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +37640 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +37640 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-18 +37720 SMILE OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +37720 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +37720 InChIKey RFSUNEUAIZKAJO-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 +37721 SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +37721 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +37721 InChIKey RFSUNEUAIZKAJO-VRPWFDPXSA-N Marvin 26.1 7 2026-09-18 +37724 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +37724 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +37724 InChIKey BJHIKXHVCXFQLS-FUTKDDECSA-N Marvin 26.1 7 2026-09-18 +37808 SMILE CCCC C4H10 0 Marvin 26.1 7 2026-09-18 +37808 InChI InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 C4H10 0 Marvin 26.1 7 2026-09-18 +37808 InChIKey IJDNQMDRQITEOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +37871 SMILE CCCCCC[C@@H](C)O C8H18O 0 Marvin 26.1 7 2026-09-18 +37871 InChI InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 C8H18O 0 Marvin 26.1 7 2026-09-18 +37871 InChIKey SJWFXCIHNDVPSH-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +38028 SMILE Oc1nc(O)nc(O)n1 C3H3N3O3 0 Marvin 26.1 7 2026-09-18 +38028 InChI InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C3H3N3O3 0 Marvin 26.1 7 2026-09-18 +38028 InChIKey ZFSLODLOARCGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +38140 SMILE O[C@@H]1C=Cc2ccccc2[C@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-18 +38140 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +38140 InChIKey QPUHWUSUBHNZCG-NXEZZACHSA-N Marvin 26.1 7 2026-09-18 +38184 SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +38184 InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +38184 InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +38190 SMILE 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C56H80O2 0 Marvin 26.1 7 2026-09-18 +44147 InChI InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H80O2 0 Marvin 26.1 7 2026-09-18 +44147 InChIKey WCRXHNIUHQUASO-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 +44245 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C46H64O2 0 Marvin 26.1 7 2026-09-18 +44245 InChI InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2 0 Marvin 26.1 7 2026-09-18 +44245 InChIKey RAKQPZMEYJZGPI-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 +44278 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +44278 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8+/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +44278 InChIKey OVRNDRQMDRJTHS-PVFLNQBWSA-M Marvin 26.1 7 2026-09-18 +4429 SMILE COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12 C22H22O7 0 Marvin 26.1 7 2026-09-18 +4429 InChI InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 C22H22O7 0 Marvin 26.1 7 2026-09-18 +4429 InChIKey ZGLXUQQMLLIKAN-SVIJTADQSA-N Marvin 26.1 7 2026-09-18 +44337 SMILE CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C7H8NO5 -3 Marvin 26.1 7 2026-09-18 +44337 InChI InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t5-/m0/s1 C7H8NO5 -3 Marvin 26.1 7 2026-09-18 +44337 InChIKey RFMMMVDNIPUKGG-YFKPBYRVSA-K Marvin 26.1 7 2026-09-18 +44343 SMILE O[C@H]1C=Cc2ccccc2[C@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-18 +44343 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +44343 InChIKey QPUHWUSUBHNZCG-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 +44348 SMILE CCN1C(=O)CCC1=O C6H9NO2 0 Marvin 26.1 7 2026-09-18 +44348 InChI InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 C6H9NO2 0 Marvin 26.1 7 2026-09-18 +44348 InChIKey GHAZCVNUKKZTLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +44400 SMILE CC(=[NH2+])C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 +44400 InChI 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26.1 7 2026-09-18 +44951 InChIKey GQZXNSPRSGFJLY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +45075 SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-18 +45075 InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H4N5O -1 Marvin 26.1 7 2026-09-18 +45075 InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +45213 SMILE OCc1cccnc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +45213 InChI InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +45213 InChIKey MVQVNTPHUGQQHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +45240 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C36H72NO8P 0 Marvin 26.1 7 2026-09-18 +45240 InChI InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1 C36H72NO8P 0 Marvin 26.1 7 2026-09-18 +45240 InChIKey CITHEXJVPOWHKC-UUWRZZSWSA-N Marvin 26.1 7 2026-09-18 +45285 SMILE OC(=N)c1cnccn1 C5H5N3O 0 Marvin 26.1 7 2026-09-18 +45285 InChI InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) C5H5N3O 0 Marvin 26.1 7 2026-09-18 +45285 InChIKey IPEHBUMCGVEMRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +45422 SMILE CCC(O)=N C3H7NO 0 Marvin 26.1 7 2026-09-18 +45422 InChI InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) C3H7NO 0 Marvin 26.1 7 2026-09-18 +45422 InChIKey QLNJFJADRCOGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +45479 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +45479 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H30O 0 Marvin 26.1 7 2026-09-18 +45479 InChIKey FPIPGXGPPPQFEQ-HWCYFHEPSA-N Marvin 26.1 7 2026-09-18 +45487 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +45487 InChI 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InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H90O4 0 Marvin 26.1 7 2026-09-18 +46245 InChIKey ACTIUHUUMQJHFO-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 +46252 SMILE Nc1nc(O)nc(O)c1N C4H6N4O2 0 Marvin 26.1 7 2026-09-18 +46252 InChI InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10) C4H6N4O2 0 Marvin 26.1 7 2026-09-18 +46252 InChIKey BBTNLADSUVOPPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4629 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1 C27H42O3 0 Marvin 26.1 7 2026-09-18 +4629 InChI InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 +4629 InChIKey WQLVFSAGQJTQCK-VKROHFNGSA-N Marvin 26.1 7 2026-09-18 +46398 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-18 +46398 InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-18 +46398 InChIKey PGAVKCOVUIYSFO-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +4648 SMILE CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C C30H50 0 Marvin 26.1 7 2026-09-18 +4648 InChI InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 +4648 InChIKey HHXYJYBYNZMZKX-PYQRSULMSA-N Marvin 26.1 7 2026-09-18 +46502 SMILE O.O.O.O.[W] H2O4W 0 Marvin 26.1 7 2026-09-18 +46502 InChI InChI=1S/4H2O.W/h4*1H2; H2O4W 0 Marvin 26.1 7 2026-09-18 +46502 InChIKey BDPNSNXYBGIFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +46511 SMILE CCS C2H6S 0 Marvin 26.1 7 2026-09-18 +46511 InChI InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 C2H6S 0 Marvin 26.1 7 2026-09-18 +46511 InChIKey DNJIEGIFACGWOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +46570 SMILE C\C(CO)=C\CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-18 +46570 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2- C10H13N5O 0 Marvin 26.1 7 2026-09-18 +46570 InChIKey UZKQTCBAMSWPJD-UQCOIBPSSA-N Marvin 26.1 7 2026-09-18 +46645 SMILE 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InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +47214 InChIKey JVBPQHSRTHJMLM-WTHMTOCBSA-N Marvin 26.1 7 2026-09-18 +47291 SMILE [NH3+][C@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +47291 InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +47291 InChIKey ASBJGPTTYPEMLP-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +47325 SMILE Nc1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-18 +47325 InChI InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/p-1/t8-,9-/m1/s1 C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-18 +47325 InChIKey BFLNGKUCFYKCFZ-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 +4746 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C C40H54O 0 Marvin 26.1 7 2026-09-18 +4746 InChI InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H54O 0 Marvin 26.1 7 2026-09-18 +4746 InChIKey QXNWZXMBUKUYMD-QQGJMDNJSA-N Marvin 26.1 7 2026-09-18 +47518 SMILE CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cc[nH+]c3)(O2)c2ccc(Cl)cc2Cl)cc1 C26H29Cl2N4O4 1 Marvin 26.1 7 2026-09-18 +47518 InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/p+1/t23-,26-/m1/s1 C26H29Cl2N4O4 1 Marvin 26.1 7 2026-09-18 +47518 InChIKey XMAYWYJOQHXEEK-ZEQKJWHPSA-O Marvin 26.1 7 2026-09-18 +47622 SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +47693 SMILE OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +47693 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +47693 InChIKey BJHIKXHVCXFQLS-PQLUHFTBSA-N Marvin 26.1 7 2026-09-18 +47771 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +47771 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +47771 InChIKey WGVKWNUPNGFDFJ-DQCZWYHMSA-N Marvin 26.1 7 2026-09-18 +47772 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +47772 InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +47772 InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-18 +47777 SMILE OC(COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +47786 SMILE CC12CCC3C(CCC4CCCCC34C)C1CC(=O)C2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +47787 SMILE CC12CC(=O)C3C(CCC4CCCCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +47788 SMILE CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +47789 SMILE CC12CCC3C(C1CCC2[*])C(=O)CC1CCCCC31C C19H29O 0 Marvin 26.1 7 2026-09-18 +47793 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +47793 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-18 +47793 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 +47799 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 +47799 InChI InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 +47799 InChIKey WFZKUWGUJVKMHC-UKBUZQLGSA-N Marvin 26.1 7 2026-09-18 +47805 SMILE C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H42O3 0 Marvin 26.1 7 2026-09-18 +47805 InChI InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 +47805 InChIKey DDZHNKIBJQESJA-AHMPPUFCSA-N Marvin 26.1 7 2026-09-18 +47807 SMILE CS(=O)CCCCN=C=S C6H11NOS2 0 Marvin 26.1 7 2026-09-18 +47807 InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 C6H11NOS2 0 Marvin 26.1 7 2026-09-18 +47807 InChIKey SUVMJBTUFCVSAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +47812 SMILE C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H42O4 0 Marvin 26.1 7 2026-09-18 +47812 InChI InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +47812 InChIKey BWFQMABKLLTETH-YGQRWWDYSA-N Marvin 26.1 7 2026-09-18 +47813 SMILE C[C@H](CC(O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H42O5 0 Marvin 26.1 7 2026-09-18 +47813 InChI InChI=1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1 C27H42O5 0 Marvin 26.1 7 2026-09-18 +47813 InChIKey ARRIBDAUGOLZSJ-QEEPAQDXSA-N Marvin 26.1 7 2026-09-18 +47818 SMILE C[C@H](CCO)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H36O3 0 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InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H18NO9S2 -1 Marvin 26.1 7 2026-09-18 +5411 InChIKey PLYQBXHVYUJNQB-IIPHORNXSA-M Marvin 26.1 7 2026-09-18 +5415 SMILE CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 +5415 InChI InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 +5415 InChIKey GMMLNKINDDUDCF-BYNGITTOSA-M Marvin 26.1 7 2026-09-18 +541975 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 +541975 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +541975 InChIKey QGXBDMJGAMFCBF-LUJOEAJASA-N Marvin 26.1 7 2026-09-18 +546807 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +546807 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +546807 InChIKey HMQPEDMEOBLSQB-UITYFYQISA-M Marvin 26.1 7 2026-09-18 +55329 SMILE OCCCCCCCCCCCCCCCC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 +55329 InChI InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +55329 InChIKey UGAGPNKCDRTDHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +55331 SMILE COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)ccc1O C26H39O6 -1 Marvin 26.1 7 2026-09-18 +55331 InChI InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+ C26H39O6 -1 Marvin 26.1 7 2026-09-18 +55331 InChIKey DCZDUZNVOVFUCD-HTXNQAPBSA-M Marvin 26.1 7 2026-09-18 +55332 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 +55332 InChI InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 +55332 InChIKey VFLUXFSSKVKHEL-OAAPHKSHSA-N Marvin 26.1 7 2026-09-18 +55376 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 +55376 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 +55376 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +55377 SMILE [Fe+3].[Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 +55377 InChI InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;;2*+3/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 +55377 InChIKey LIDZSKZUZVDYIJ-AWOXZACZSA-J Marvin 26.1 7 2026-09-18 +55406 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 +55406 InChI InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 +55406 InChIKey MRAAUGYJHQVNBA-SMALESJGSA-N Marvin 26.1 7 2026-09-18 +55430 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H82NO7P 0 Marvin 26.1 7 2026-09-18 +55430 InChI InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1 C44H82NO7P 0 Marvin 26.1 7 2026-09-18 +55430 InChIKey DUUSFCFZBREELS-WWBBCYQPSA-N Marvin 26.1 7 2026-09-18 +55458 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCC(=C1)C([O-])=N C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 +55458 InChI InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/p-1/t7-,8-,9-,11-/m1/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 +55458 InChIKey MAKBMGXNXXXBFE-TURQNECASA-M Marvin 26.1 7 2026-09-18 +55465 SMILE [O-]c1c([*])c([*])c2C(=O)C(=C([*])Oc2c1[*])c1c([*])c([*])c([*])c([*])c1[*] C15O3 -1 Marvin 26.1 7 2026-09-18 +55467 SMILE COc1cc2OCOc2cc1C1=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C29H32O16 0 Marvin 26.1 7 2026-09-18 +55467 InChI InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1 C29H32O16 0 Marvin 26.1 7 2026-09-18 +55467 InChIKey KAZTVTFKDLJVBH-PNJBZCJOSA-N Marvin 26.1 7 2026-09-18 +55469 SMILE CC(=O)NCC[*] C4H8NO 0 Marvin 26.1 7 2026-09-18 +55474 SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3 0 Marvin 26.1 7 2026-09-18 +55515 SMILE CC(O)=NCCc1c[nH]c2ccccc12 C12H14N2O 0 Marvin 26.1 7 2026-09-18 +55515 InChI InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) C12H14N2O 0 Marvin 26.1 7 2026-09-18 +55515 InChIKey NVUGEQAEQJTCIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +55529 SMILE O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +55529 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +55529 InChIKey XGILAAMKEQUXLS-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +55535 SMILE CC(C)C[C@@H](O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-18 +55535 InChI InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1 C6H11O3 -1 Marvin 26.1 7 2026-09-18 +55535 InChIKey LVRFTAZAXQPQHI-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +55550 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C30H36O16 0 Marvin 26.1 7 2026-09-18 +55550 InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29-,30-/m1/s1 C30H36O16 0 Marvin 26.1 7 2026-09-18 +55550 InChIKey OBZQFWQGMXWKEI-VUYKUYEJSA-N Marvin 26.1 7 2026-09-18 +566274 SMILE O=C[CH-]C=O C3H3O2 -1 Marvin 26.1 7 2026-09-18 +566274 InChI InChI=1S/C3H3O2/c4-2-1-3-5/h1-3H/q-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 +566274 InChIKey QWKKIZCNXSQQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +566789 SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-18 +566789 InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 +566789 InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +5672 SMILE CCCCCC(C)=O C7H14O 0 Marvin 26.1 7 2026-09-18 +5672 InChI InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 C7H14O 0 Marvin 26.1 7 2026-09-18 +5672 InChIKey CATSNJVOTSVZJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57251 SMILE [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +57251 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +57251 InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 +57252 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57252 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57252 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 +57253 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57253 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57253 InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-18 +57254 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57254 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57254 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 +57257 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +57257 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +57257 InChIKey CTPQAXVNYGZUAJ-QWBQGLJISA-D Marvin 26.1 7 2026-09-18 +57258 SMILE O[C@H]1[C@@H](O)[C@H]([NH2+]C2=C(N=C[O-])C(O)=NC(=[NH2+])[N-]2)O[C@@H]1COP([O-])([O-])=O C10H14N5O9P -2 Marvin 26.1 7 2026-09-18 +57258 InChI InChI=1S/C10H15N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H6-,11,12,13,14,15,16,19,20,21,22)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H14N5O9P -2 Marvin 26.1 7 2026-09-18 +57258 InChIKey LDFROSMHEXJMKZ-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +57259 SMILE OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +57259 InChI InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +57259 InChIKey KBDKAJNTYKVSEK-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +57260 SMILE CC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57260 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57260 InChIKey PMWATMXOQQZNBX-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 +57261 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +57261 InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +57261 InChIKey HZCBWYNLGPIQRK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +57262 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10P -1 Marvin 26.1 7 2026-09-18 +57263 SMILE [O-]C(=O)C=C1OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +57263 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +57263 InChIKey AYFXPGXAZMFWNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57264 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-18 +57264 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-18 +57264 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +57265 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C19H29NO18P -1 Marvin 26.1 7 2026-09-18 +57266 SMILE CC(=O)C1=C([O-])C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@]2(C)C1=O C18H15O7 -1 Marvin 26.1 7 2026-09-18 +57266 InChI InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-1/t18-/m1/s1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +57266 InChIKey WEYVVCKOOFYHRW-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 +57267 SMILE OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57267 InChI InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57267 InChIKey PMTUDJVZIGZBIX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 +57268 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +57268 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +57268 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-18 +57270 SMILE ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO5 -1 Marvin 26.1 7 2026-09-18 +57270 InChI InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-18 +57270 InChIKey QPHSFUGCBGILSS-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +57271 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +57271 InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +57271 InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +57273 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +57273 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +57273 InChIKey JODIKEOQZLFXPK-JGQUBWHWSA-L Marvin 26.1 7 2026-09-18 +57274 SMILE Oc1c(Br)cc(cc1Br)C([O-])=O C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 +57274 InChI InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1 C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 +57274 InChIKey PHWAJJWKNLWZGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57275 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +57275 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +57275 InChIKey YSYKRGRSMLTJNL-VXZFDXESSA-K Marvin 26.1 7 2026-09-18 +57277 SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +57277 InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +57277 InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57278 SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4 -1 Marvin 26.1 7 2026-09-18 +57279 SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +57279 InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +57279 InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57283 SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +57283 InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +57283 InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +57284 SMILE COc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +57284 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +57284 InChIKey DANYIYRPLHHOCZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57286 SMILE CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57286 InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57286 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +57287 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 +57287 InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 +57287 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-18 +57288 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57288 InChI InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-5/t13-,16-,17-,18+,22-/m1/s1 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57288 InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-I Marvin 26.1 7 2026-09-18 +57289 SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +57289 InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +57289 InChIKey CXNPLSGKWMLZPZ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-18 +57290 SMILE CC(=O)COP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 +57290 InChI InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +57290 InChIKey YUDNQQJOVFPCTF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57291 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57291 InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57291 InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-18 +57292 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC([O-])=O C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57292 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57292 InChIKey VNOYUJKHFWYWIR-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 +57293 SMILE CC1(C)C2CCC1(C)[C@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +57293 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +57293 InChIKey VZPAJODTZAAANV-ZCUBBSJVSA-K Marvin 26.1 7 2026-09-18 +57295 SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +57295 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +57295 InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-18 +57296 SMILE O[C@H](NC([O-])=[NH2+])C([O-])=O C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 +57296 InChI InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1 C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 +57296 InChIKey NWZYYCVIOKVTII-SFOWXEAESA-M Marvin 26.1 7 2026-09-18 +57297 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +57297 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +57297 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-18 +57298 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +57298 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +57298 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-18 +57300 SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +57300 InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +57300 InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-18 +57301 SMILE [NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H12N2O4 0 Marvin 26.1 7 2026-09-18 +57301 InChI InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1 C8H12N2O4 0 Marvin 26.1 7 2026-09-18 +57301 InChIKey BONQGFBLZGPXMG-PIYBLCFFSA-N Marvin 26.1 7 2026-09-18 +57302 SMILE [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +57302 InChI InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +57302 InChIKey NMCINKPVAOXDJH-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 +57303 SMILE NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O C9H16N4O3 0 Marvin 26.1 7 2026-09-18 +57303 InChI InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 C9H16N4O3 0 Marvin 26.1 7 2026-09-18 +57303 InChIKey UYADDEKIZFRINK-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +57304 SMILE NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +57304 InChI InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +57304 InChIKey OHWCFZJEIHZWMN-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +57305 SMILE [NH3+]CC([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-18 +57305 InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) C2H5NO2 0 Marvin 26.1 7 2026-09-18 +57305 InChIKey DHMQDGOQFOQNFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57306 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 +57306 InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 +57306 InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-18 +57307 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 +57307 InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 +57307 InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57308 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +57308 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +57308 InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +57309 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +57309 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +57309 InChIKey NIUVHXTXUXOFEB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +57310 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +57310 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +57310 InChIKey ATZKAUGGNMSCCY-VYCBRMPGSA-K Marvin 26.1 7 2026-09-18 +57311 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1(O)CCCCC1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57311 InChI InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57311 InChIKey PWNCFVRYBIYOCK-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +57312 SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57312 InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57312 InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-18 +57313 SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +57314 SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +57315 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57315 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57315 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 +57316 SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57316 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57316 InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 +57317 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57317 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57317 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-18 +57318 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +57319 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +57321 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 +57321 InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27+/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 +57321 InChIKey IHVFHZGGMJDGGZ-VPXVXCNZSA-G Marvin 26.1 7 2026-09-18 +57325 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57325 InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57325 InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-18 +57326 SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57326 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57326 InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-18 +57327 SMILE C[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57327 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13+,16+,17+,18-,22+/m0/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57327 InChIKey MZFOKIKEPGUZEN-IBNUZSNCSA-H Marvin 26.1 7 2026-09-18 +57328 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(O)=NCCC([O-])=NCCS C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-18 +57328 InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-18 +57328 InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-L Marvin 26.1 7 2026-09-18 +57329 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57329 InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57329 InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +57330 SMILE CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57330 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57330 InChIKey IRFYVBULXZMEDE-DEEZISNZSA-I Marvin 26.1 7 2026-09-18 +57331 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 +57331 InChI InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 +57331 InChIKey XLURBJBQJZCJHJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +57332 SMILE C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57332 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57332 InChIKey KFWWCMJSYSSPSK-PAXLJYGASA-I Marvin 26.1 7 2026-09-18 +57333 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 +57333 InChI InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-6/t15-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 +57333 InChIKey IIKOXWXMCPEVLL-DJVIHCHSSA-H Marvin 26.1 7 2026-09-18 +57334 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57334 InChI InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57334 InChIKey WNVFJMYPVBOLKV-YLNUKALLSA-I Marvin 26.1 7 2026-09-18 +57335 SMILE CC(C(C)=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57335 InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13?,15-,18-,19-,20+,24-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57335 InChIKey NHNODHRSCRALBF-NQNBQJKNSA-I Marvin 26.1 7 2026-09-18 +57336 SMILE CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57336 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14?,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57336 InChIKey LYNVNYDEQMMNMZ-XGXNYEOVSA-I Marvin 26.1 7 2026-09-18 +57337 SMILE C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57337 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b14-5+/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57337 InChIKey PMWATMXOQQZNBX-DKBZLLMOSA-I Marvin 26.1 7 2026-09-18 +57338 SMILE CC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57338 InChI InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57338 InChIKey AEWHYWSPVRZHCT-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +57339 SMILE CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57339 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57339 InChIKey BVEJAKPMABGOEE-JQQGIELXSA-H Marvin 26.1 7 2026-09-18 +57340 SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57340 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57340 InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 +57341 SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57341 InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57341 InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-18 +57342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(O)c1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57342 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57342 InChIKey JTBCMZVWWNFUFR-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +57343 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57343 InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57343 InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-18 +57344 SMILE CC(C)=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57344 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57344 InChIKey BXIPALATIYNHJN-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +57345 SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57345 InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57345 InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +57346 SMILE C\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57346 InChI InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57346 InChIKey GXKSHRDAHFLWPN-RKYLSHMCSA-H Marvin 26.1 7 2026-09-18 +57347 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +57348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57348 InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57348 InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +57349 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57349 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57349 InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +57350 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57350 InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57350 InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +57351 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57351 InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57351 InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-18 +57352 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[NH3+] C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +57352 InChI InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +57352 InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 +57353 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CC([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57353 InChI InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b5-3+/t14-,19-,20-,21+,25-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57353 InChIKey URTLOTISFJPPOU-DEGQQWIJSA-H Marvin 26.1 7 2026-09-18 +57354 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +57354 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +57354 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +57355 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=Cc1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57355 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57355 InChIKey DMZOKBALNZWDKI-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +57356 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])cc1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 +57356 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-6/t17-,20-,21-,22+,26-/m1/s1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 +57356 InChIKey LTVXPVBFJBTNIJ-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 +57357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57357 InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57357 InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +57358 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 +57358 InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 +57358 InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 +57359 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCC([O-])=O C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57359 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57359 InChIKey JLSPXYVUFSDGNY-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +57360 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57360 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57360 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +57361 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57361 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57361 InChIKey WBCJUEJWJADAGR-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 +57362 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[NH3+] C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 +57362 InChI InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 +57362 InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-J Marvin 26.1 7 2026-09-18 +57363 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57363 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57363 InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-18 +57364 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57364 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +57364 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-18 +57365 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 +57365 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 +57365 InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-18 +57366 SMILE C[C@H]([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +57366 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +57366 InChIKey CCSDHAPTHIKZLY-VKBDFPRVSA-J Marvin 26.1 7 2026-09-18 +57367 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57367 InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57367 InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +57368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57368 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57368 InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-18 +57369 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57369 InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57369 InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +57370 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC[C@H]1SC[C@H]2[NH+]=C([O-])N[C@@H]12 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-18 +57370 InChI InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-5/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-18 +57370 InChIKey WNMONPKUDXWVKE-OLABLILRSA-I Marvin 26.1 7 2026-09-18 +57371 SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57371 InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57371 InChIKey CRFNGMNYKDXRTN-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +57373 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +57373 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +57373 InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-I Marvin 26.1 7 2026-09-18 +57374 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57374 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57374 InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +57375 SMILE CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57375 InChI InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57375 InChIKey YMCXGHLSVALICC-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +57376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57376 InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57376 InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-18 +57377 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57377 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57377 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-18 +57378 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57378 InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57378 InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-18 +57379 SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57379 InChI InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57379 InChIKey MNBKLUUYKPBKDU-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +57380 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57380 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57380 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 +57381 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57381 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57381 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 +57382 SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57382 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +57382 InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-18 +57383 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57383 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57383 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-18 +57384 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([O-])=O C24H32N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57384 InChI InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-6/t12-,17-,18-,19+,23-/m1/s1 C24H32N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57384 InChIKey LTYOQGRJFJAKNA-DVVLENMVSA-H Marvin 26.1 7 2026-09-18 +57385 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57385 InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57385 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +57386 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57386 InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57386 InChIKey KQMZYOXOBSXMII-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +57387 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57387 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57387 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 +57388 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57388 InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 +57388 InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-18 +57389 SMILE CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57389 InChI InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57389 InChIKey RXUATCUKICAIOA-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +57390 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccccc1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57390 InChI InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57390 InChIKey ZIGIFDRJFZYEEQ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +57391 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57391 InChI InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57391 InChIKey NRJQGHHZMSOUEN-ZJGVPSKGSA-I Marvin 26.1 7 2026-09-18 +57392 SMILE CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57392 InChI InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57392 InChIKey QAQREVBBADEHPA-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +57393 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +57393 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +57393 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-18 +57394 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57394 InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57394 InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +57395 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +57395 InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +57395 InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +57396 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=C C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57396 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +57396 InChIKey UATIGEHITDTAGF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +57397 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +57397 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +57397 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-M Marvin 26.1 7 2026-09-18 +57398 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57398 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57398 InChIKey BGKHCLZFGPIKKU-LDDQNKHRSA-M Marvin 26.1 7 2026-09-18 +57399 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57399 InChI 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JUCRENBZZQKFGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57426 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O C15H14O9 -2 Marvin 26.1 7 2026-09-18 +57426 InChI InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1 C15H14O9 -2 Marvin 26.1 7 2026-09-18 +57426 InChIKey SVOZVFTXNDIEBH-NWALNABHSA-L Marvin 26.1 7 2026-09-18 +57427 SMILE CC(C)C[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +57427 InChI InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +57427 InChIKey ROHFNLRQFUQHCH-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +57428 SMILE CC(C)[C@H]([NH3+])CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +57428 InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +57428 InChIKey GLUJNGJDHCTUJY-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +57429 SMILE CC(O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +57429 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +57429 InChIKey HHKPKXCSHMJWCF-WVBDSBKLSA-K Marvin 26.1 7 2026-09-18 +57430 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C16H25O7 -3 Marvin 26.1 7 2026-09-18 +57430 InChI InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16+/m1/s1 C16H25O7 -3 Marvin 26.1 7 2026-09-18 +57430 InChIKey DQIHPEKINXOMBM-WBMJQRKESA-K Marvin 26.1 7 2026-09-18 +57431 SMILE [NH3+]CNC([O-])=[NH2+] C2H8N3O 1 Marvin 26.1 7 2026-09-18 +57431 InChI InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C2H8N3O 1 Marvin 26.1 7 2026-09-18 +57431 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57432 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +57432 InChI InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +57432 InChIKey ZCTUNYRXJKLWPY-LLCOKINKSA-M Marvin 26.1 7 2026-09-18 +57433 SMILE C[NH2+]CC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +57433 InChI InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 +57433 InChIKey FSYKKLYZXJSNPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57434 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +57434 InChI InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +57434 InChIKey QKEWQOJCHPFEAF-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +57435 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CCC([O-])=O)C([O-])=O C17H27O7 -3 Marvin 26.1 7 2026-09-18 +57435 InChI InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 C17H27O7 -3 Marvin 26.1 7 2026-09-18 +57435 InChIKey QFOFNCNFUGQWTO-DYVFJYSZSA-K Marvin 26.1 7 2026-09-18 +57436 SMILE C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +57436 InChI InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +57436 InChIKey NGDLSXMSQYUVSJ-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 +57437 SMILE CCC1=C(C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])[C@H](C)\C\4=C\C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +57437 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +57437 InChIKey XAVVMXGLKJSJDU-NSNBCYBJSA-K Marvin 26.1 7 2026-09-18 +57438 SMILE C\C=C1\C(C)C([O-])=N\C\1=C/C1=[NH+]/C(=C\c2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 +57438 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15- C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 +57438 InChIKey CNEWLWMGPFUJPG-SEJZCTRTSA-L Marvin 26.1 7 2026-09-18 +57439 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +57439 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +57439 InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 +57440 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +57440 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +57440 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57441 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +57441 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +57441 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +57442 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +57442 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +57442 InChIKey IMUGYKFHMJLTOU-WVZVXSGGSA-M Marvin 26.1 7 2026-09-18 +57443 SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 +57443 InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 +57443 InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-18 +57444 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57444 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57444 InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 +57445 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +57445 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +57445 InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-M Marvin 26.1 7 2026-09-18 +57446 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57446 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57446 InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 +57447 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57447 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57447 InChIKey QQUFCXFFOZDXLA-GTYUHVKWSA-M Marvin 26.1 7 2026-09-18 +57448 SMILE CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +57448 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +57448 InChIKey WPLPEZUSILBTGP-LTNYKQEOSA-M Marvin 26.1 7 2026-09-18 +57449 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57449 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57449 InChIKey SGTUOBURCVMACZ-CIQDQOFUSA-M Marvin 26.1 7 2026-09-18 +57450 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57450 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57450 InChIKey JNUUNUQHXIOFDA-JGKLHWIESA-M Marvin 26.1 7 2026-09-18 +57451 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 +57451 InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 +57451 InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 +57452 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +57452 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +57452 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +57453 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 +57453 InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 +57453 InChIKey KLSCPTSNGFIJPZ-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +57454 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 +57454 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 +57454 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-18 +57455 SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 +57455 InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 +57455 InChIKey MEANFMOQMXYMCT-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 +57456 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=[NH2+])C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H23N8O6 -1 Marvin 26.1 7 2026-09-18 +57456 InChI InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-1/t12-,13-/m0/s1 C20H23N8O6 -1 Marvin 26.1 7 2026-09-18 +57456 InChIKey YCWUVLPMLLBDCU-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +57457 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 +57457 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 +57457 InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-18 +57459 SMILE C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +57459 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +57459 InChIKey WTQYWNWRJNXDEG-VXUTWAGNSA-O Marvin 26.1 7 2026-09-18 +57460 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +57460 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +57460 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 +57461 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57461 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +57461 InChIKey VNYSSYRCGWBHLG-AMOLWHMGSA-M Marvin 26.1 7 2026-09-18 +57462 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +57462 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +57462 InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-18 +57463 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +57463 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +57463 InChIKey UFPQIRYSPUYQHK-WAQVJNLQSA-M Marvin 26.1 7 2026-09-18 +57464 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O9P -2 Marvin 26.1 7 2026-09-18 +57464 InChI InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O9P -2 Marvin 26.1 7 2026-09-18 +57464 InChIKey DCTLYFZHFGENCW-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +57466 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +57466 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +57466 InChIKey JDSRHVWSAMTSSN-IRQZEAMPSA-M Marvin 26.1 7 2026-09-18 +57467 SMILE CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +57467 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +57467 InChIKey PLWDMWAXENHPLY-PDBSFCERSA-M Marvin 26.1 7 2026-09-18 +57468 SMILE CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +57468 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +57468 InChIKey NMONGVDUESEHOK-MPOZZNMKSA-M Marvin 26.1 7 2026-09-18 +57469 SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +57469 InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 +57469 InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +57470 SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +57470 InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 +57470 InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +57471 SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +57471 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 +57471 InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-18 +57472 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 +57472 InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 +57472 InChIKey KDZOASGQNOPSCU-ZBHICJROSA-M Marvin 26.1 7 2026-09-18 +57473 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 +57473 InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 +57473 InChIKey YFYYWLWHOINTHH-FCHZLITKSA-O Marvin 26.1 7 2026-09-18 +57474 SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 +57474 InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 +57474 InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-18 +57475 SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +57475 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +57475 InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +57476 SMILE [NH3+][C@@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57476 InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57476 InChIKey UKAUYVFTDYCKQA-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +57477 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +57477 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +57477 InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-18 +57478 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +57478 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +57478 InChIKey ITPHOIFCAFNCLL-ASMJPISFSA-L Marvin 26.1 7 2026-09-18 +57479 SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 +57479 InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 +57479 InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57482 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +57482 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +57482 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 +57483 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +57483 InChI InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +57483 InChIKey JDTUMPKOJBQPKX-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 +57484 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 +57484 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 +57484 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +57485 SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +57485 InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +57485 InChIKey CQOVPNPJLQNMDC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +57486 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-18 +57486 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-18 +57486 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57487 SMILE CC(=NO)C([O-])=O C3H4NO3 -1 Marvin 26.1 7 2026-09-18 +57487 InChI InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1 C3H4NO3 -1 Marvin 26.1 7 2026-09-18 +57487 InChIKey MVGBKLTYYAYYGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57488 SMILE OP([O-])(=O)CC([O-])=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 +57488 InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 +57488 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57490 SMILE CN(CC([O-])=O)C([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +57490 InChI InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +57490 InChIKey SREKYKXYSQMOIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57491 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 +57491 InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 +57491 InChIKey HKSZLNNOFSGOKW-FYTWVXJKSA-N Marvin 26.1 7 2026-09-18 +57492 SMILE CC(C)[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-18 +57492 InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 +57492 InChIKey JJWLVOIRVHMVIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57493 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 +57493 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C8H16NO 1 Marvin 26.1 7 2026-09-18 +57493 InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-O Marvin 26.1 7 2026-09-18 +57496 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-18 +57496 InChI InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+ C7H3O6 -3 Marvin 26.1 7 2026-09-18 +57496 InChIKey KJOVGYUGXHIVAY-BXTBVDPRSA-K Marvin 26.1 7 2026-09-18 +57498 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +57498 InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +57498 InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-18 +57499 SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +57499 InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +57499 InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57501 SMILE [NH3+][C@@H](CCC([O-])=O)C=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +57501 InChI InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +57501 InChIKey MPUUQNGXJSEWTF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57502 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O C11H12NO9P -2 Marvin 26.1 7 2026-09-18 +57502 InChI InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C11H12NO9P -2 Marvin 26.1 7 2026-09-18 +57502 InChIKey JOUIQRNQJGXQDC-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-18 +57503 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 0 Marvin 26.1 7 2026-09-18 +57504 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-18 +57504 InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-18 +57504 InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +57505 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O C19H23N6O4 1 Marvin 26.1 7 2026-09-18 +57505 InChI InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C19H23N6O4 1 Marvin 26.1 7 2026-09-18 +57505 InChIKey RKDYKIHMFYAPMZ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +57506 SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 +57506 InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 +57506 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +57508 SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 +57508 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 +57508 InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 +57509 SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +57509 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +57509 InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +57510 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +57510 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +57510 InChIKey ZOSQFDVXNQFKBY-CGAXJHMRSA-K Marvin 26.1 7 2026-09-18 +57511 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 +57511 InChI InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 +57511 InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-18 +57512 SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 +57513 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +57513 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +57513 InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-18 +57516 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC([O-])=O)OC(C)(C)[C@@H]1CC([O-])=O C26H32O9 -2 Marvin 26.1 7 2026-09-18 +57516 InChI InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C26H32O9 -2 Marvin 26.1 7 2026-09-18 +57516 InChIKey BQKCYOXFBVKBDA-DYNITIQCSA-L Marvin 26.1 7 2026-09-18 +57518 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-18 +57518 InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C19H37O7P -2 Marvin 26.1 7 2026-09-18 +57518 InChIKey YNDYKPRNFWPPFU-GOSISDBHSA-L Marvin 26.1 7 2026-09-18 +57520 SMILE C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +57520 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +57520 InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +57521 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57521 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57521 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-18 +57522 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O8 0 Marvin 26.1 7 2026-09-18 +57522 InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C22H22N2O8 0 Marvin 26.1 7 2026-09-18 +57522 InChIKey DUAVZCXHIINBQU-ILGMQVKHSA-N Marvin 26.1 7 2026-09-18 +57524 SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +57524 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +57524 InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +57526 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 +57526 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 +57526 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-18 +57527 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +57527 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +57527 InChIKey JAGVZTPGBCMIPN-GDJBGNAASA-L Marvin 26.1 7 2026-09-18 +57528 SMILE Cc1ncc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +57528 InChI InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +57528 InChIKey NYEFWJFPBFRRKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57529 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@H]2O C24H31O8 -1 Marvin 26.1 7 2026-09-18 +57529 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-18 +57529 InChIKey MUOHJTRCBBDUOW-FNUZHIFDSA-M Marvin 26.1 7 2026-09-18 +57531 SMILE [NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O C3H6NO6S -1 Marvin 26.1 7 2026-09-18 +57531 InChI InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO6S -1 Marvin 26.1 7 2026-09-18 +57531 InChIKey LFZGUGJDVUUGLK-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +57533 SMILE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +57533 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +57533 InChIKey OINNEUNVOZHBOX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +57534 SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7P -2 Marvin 26.1 7 2026-09-18 +57535 SMILE [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +57535 InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +57535 InChIKey IXZNKTPIYKDIGG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +57536 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC(=O)C([O-])=O)C2=O)C([O-])=O C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 +57536 InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 +57536 InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 +57537 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H14NO12P -3 Marvin 26.1 7 2026-09-18 +57538 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1C([O-])=O C10H9N2O11P -4 Marvin 26.1 7 2026-09-18 +57538 InChI InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-4/t4-,6-,7-,8-/m1/s1 C10H9N2O11P -4 Marvin 26.1 7 2026-09-18 +57538 InChIKey KYOBSHFOBAOFBF-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +57539 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57539 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57539 InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-F Marvin 26.1 7 2026-09-18 +57540 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +57540 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +57540 InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-M Marvin 26.1 7 2026-09-18 +57541 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 +57541 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 +57541 InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-18 +57542 SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4 -1 Marvin 26.1 7 2026-09-18 +57543 SMILE [NH3+][C@@H](CN1C=CC([O-])=NC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +57543 InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +57543 InChIKey FACUYWPMDKTVFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +57545 SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +57545 InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +57545 InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57547 SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 +57547 InChI InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 +57547 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-18 +57548 SMILE Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +57548 InChI InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +57548 InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57549 SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +57549 InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +57549 InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-18 +57551 SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-18 +57551 InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-18 +57551 InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +57552 SMILE CC(=O)CSCCS([O-])(=O)=O C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 +57552 InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 +57552 InChIKey CRNXHFXAXBWIRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57553 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 +57553 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 +57553 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-18 +57554 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 +57554 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+ C8H16NO 1 Marvin 26.1 7 2026-09-18 +57554 InChIKey CYHOMWAPJJPNMW-JIGDXULJSA-O Marvin 26.1 7 2026-09-18 +57555 SMILE [NH3+][C@@H](CC(Cl)=C)C([O-])=O C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 +57555 InChI InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 +57555 InChIKey WLZNZXQYFWOBGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57556 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 +57556 InChI InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-4/t7-,8-/m0/s1 C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 +57556 InChIKey CEWPGJBJGGBRQM-YUMQZZPRSA-J Marvin 26.1 7 2026-09-18 +57557 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +57557 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +57557 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 +57558 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 +57558 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-18 +57558 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 +57559 SMILE O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57559 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57559 InChIKey ILXHFXFPPZGENN-KKQCNMDGSA-L Marvin 26.1 7 2026-09-18 +57560 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +57561 SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 +57561 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 +57561 InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +57562 SMILE CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +57562 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +57562 InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 +57566 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 +57566 InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 +57566 InChIKey NCMVOABPESMRCP-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +57567 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 +57567 InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 +57567 InChIKey OFBHPPMPBOJXRT-DPXQIYNJSA-J Marvin 26.1 7 2026-09-18 +57569 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +57569 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +57569 InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 +57575 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H17O8 -1 Marvin 26.1 7 2026-09-18 +57575 InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C16H17O8 -1 Marvin 26.1 7 2026-09-18 +57575 InChIKey BMRSEYFENKXDIS-OTCYKTEZSA-M Marvin 26.1 7 2026-09-18 +57578 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +57578 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +57578 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57579 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57579 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57579 InChIKey GSXOAOHZAIYLCY-HSUXUTPPSA-L Marvin 26.1 7 2026-09-18 +57581 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +57581 InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +57581 InChIKey LVVKXRQZSRUVPY-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +57582 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +57582 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +57582 InChIKey UIVJXHWSIFBBCY-OZZQZGJZSA-L Marvin 26.1 7 2026-09-18 +57583 SMILE [O-]C(=O)C1=CC=CC(=O)C1=N C7H4NO3 -1 Marvin 26.1 7 2026-09-18 +57583 InChI InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1 C7H4NO3 -1 Marvin 26.1 7 2026-09-18 +57583 InChIKey BQEPLNUEGNSUTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57584 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57584 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57584 InChIKey VFRROHXSMXFLSN-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 +57585 SMILE CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12 C14H20N6O2 0 Marvin 26.1 7 2026-09-18 +57585 InChI InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1 C14H20N6O2 0 Marvin 26.1 7 2026-09-18 +57585 InChIKey KGVAAXZLUAKZEO-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +57586 SMILE [O-]C(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 +57586 InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 +57586 InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 +57589 SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-18 +57589 InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-18 +57589 InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +57590 SMILE [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +57590 InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +57590 InChIKey FXDNYOANAXWZHG-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +57592 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +57592 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +57592 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57593 SMILE NC(=[NH2+])NCCC([O-])=O C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +57593 InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +57593 InChIKey KMXXSJLYVJEBHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57594 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +57594 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +57594 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +57595 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +57595 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +57595 InChIKey HNDVDQJCIGZPNO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +57597 SMILE OC[C@@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +57597 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +57597 InChIKey AWUCVROLDVIAJX-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +57598 SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-18 +57598 InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-18 +57598 InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57599 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 +57601 SMILE CC(C)C[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 +57601 InChI InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 +57601 InChIKey KDSNLYIMUZNERS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57603 SMILE [NH3+]CCO C2H8NO 1 Marvin 26.1 7 2026-09-18 +57603 InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C2H8NO 1 Marvin 26.1 7 2026-09-18 +57603 InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57604 SMILE O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 +57604 InChI InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 +57604 InChIKey LJQLQCAXBUHEAZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 +57605 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O C10H11N5O5 0 Marvin 26.1 7 2026-09-18 +57605 InChI InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1 C10H11N5O5 0 Marvin 26.1 7 2026-09-18 +57605 InChIKey IBYWUFHJUDTSOC-SOVPELCUSA-N Marvin 26.1 7 2026-09-18 +57607 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H61NO15P -1 Marvin 26.1 7 2026-09-18 +57607 InChI InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1 C35H61NO15P -1 Marvin 26.1 7 2026-09-18 +57607 InChIKey XGECXLDCKVMKRN-KPBLUZLMSA-M Marvin 26.1 7 2026-09-18 +57608 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +57608 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +57608 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-18 +57609 SMILE [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +57609 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +57609 InChIKey GMKMEZVLHJARHF-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +57610 SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-18 +57610 InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-18 +57610 InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +57612 SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 +57612 InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 +57612 InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57618 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +57618 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +57618 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +57621 SMILE [O-]C(=O)CC(Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 +57621 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2 C11H10O4 -2 Marvin 26.1 7 2026-09-18 +57621 InChIKey GTOFKXZQQDSVFH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57623 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +57623 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +57623 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +57626 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C32H41O14 -1 Marvin 26.1 7 2026-09-18 +57626 InChI InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 C32H41O14 -1 Marvin 26.1 7 2026-09-18 +57626 InChIKey FYIKIBQJAJRKQM-WNCNYDOCSA-M Marvin 26.1 7 2026-09-18 +57627 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57627 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57627 InChIKey MRVYFOANPDTYBY-YORTWTKJSA-F Marvin 26.1 7 2026-09-18 +57628 SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 +57628 InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 +57628 InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57629 SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57629 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57629 InChIKey HXXFSFRBOHSIMQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 +57630 SMILE [NH3+]CC(O)CC([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57630 InChI InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57630 InChIKey YQGDEPYYFWUPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57631 SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +57631 InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14?,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +57631 InChIKey LOULRGSWJAXPFN-RJJWCKLQSA-K Marvin 26.1 7 2026-09-18 +57632 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +57632 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +57632 InChIKey DQQDLYVHOTZLOR-OCIMBMBZSA-K Marvin 26.1 7 2026-09-18 +57634 SMILE OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57634 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57634 InChIKey BGWGXPAPYGQALX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 +57635 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +57635 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +57635 InChIKey HDYANYHVCAPMJV-GXNRKQDOSA-J Marvin 26.1 7 2026-09-18 +57637 SMILE CC(C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +57637 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 +57637 InChIKey IZFHMLDRUVYBGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57638 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +57638 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +57638 InChIKey JODIKEOQZLFXPK-UUZHTGJLSA-L Marvin 26.1 7 2026-09-18 +57639 SMILE [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +57639 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +57639 InChIKey FNEGJFDTWWXQES-QTWONPPNSA-M Marvin 26.1 7 2026-09-18 +57640 SMILE CC1=CC=CC(O)C1(O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 +57640 InChI InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 C8H9O4 -1 Marvin 26.1 7 2026-09-18 +57640 InChIKey LHEBXDITPBTHSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57641 SMILE [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +57641 InChI InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +57641 InChIKey RNYNGUYSDYOCLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57642 SMILE OCC(=O)COP([O-])([O-])=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 +57642 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-18 +57642 InChIKey GNGACRATGGDKBX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57643 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H18NO8P 0 Marvin 26.1 7 2026-09-18 +57644 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 +57644 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 +57644 InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-18 +57646 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26 -1 Marvin 26.1 7 2026-09-18 +57647 SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 +57647 InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 +57647 InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57649 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +57649 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +57649 InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-18 +57653 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +57653 InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +57653 InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 +57654 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +57654 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-18 +57654 InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-18 +57655 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +57655 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +57655 InChIKey WTAHRPBPWHCMHW-LWKDLAHASA-M Marvin 26.1 7 2026-09-18 +57656 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 +57656 InChI InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 +57656 InChIKey LQSANMIGNWXLNF-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 +57657 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 +57657 InChI InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 +57657 InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O Marvin 26.1 7 2026-09-18 +57658 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +57660 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57660 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57660 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-18 +57661 SMILE [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +57661 InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +57661 InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +57662 SMILE [NH3+][C@@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-18 +57662 InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-18 +57662 InChIKey GBFLZEXEOZUWRN-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +57664 SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +57664 InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +57664 InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57665 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +57665 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +57665 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-18 +57666 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 +57667 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 +57667 InChI InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 +57667 InChIKey DAEAPNUQQAICNR-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 +57668 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +57668 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +57668 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 +57670 SMILE [O-]C(=O)CNC([*])=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 +57671 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +57671 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C6H14NO5 1 Marvin 26.1 7 2026-09-18 +57671 InChIKey JXAOTICXQLILTC-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 +57672 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 +57672 InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 +57672 InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-18 +57673 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 +57673 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 +57673 InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +57674 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H35NO6P -2 Marvin 26.1 7 2026-09-18 +57676 SMILE COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 C16H12O5 0 Marvin 26.1 7 2026-09-18 +57676 InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 C16H12O5 0 Marvin 26.1 7 2026-09-18 +57676 InChIKey UUNPIWCQMVNINR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57677 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C23H39O6P -2 Marvin 26.1 7 2026-09-18 +57677 InChI InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C23H39O6P -2 Marvin 26.1 7 2026-09-18 +57677 InChIKey BJLPWUCPFAJINB-UAQSTNRTSA-L Marvin 26.1 7 2026-09-18 +57678 SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-18 +57678 InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-18 +57678 InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57679 SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 +57679 InChI InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 +57679 InChIKey KYRKWKDNGQIWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5768 SMILE C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +5768 InChI InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ C15H24 0 Marvin 26.1 7 2026-09-18 +5768 InChIKey FAMPSKZZVDUYOS-HRGUGZIWSA-N Marvin 26.1 7 2026-09-18 +57680 SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-18 +57680 InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-18 +57680 InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +57681 SMILE [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +57681 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +57681 InChIKey ADSGHWJRPOXXTD-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +57682 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 +57682 InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 +57682 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-18 +57684 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57684 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57684 InChIKey HXXFSFRBOHSIMQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-18 +57685 SMILE OC[C@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +57685 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +57685 InChIKey AWUCVROLDVIAJX-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +57688 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 +57688 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 +57688 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +57689 SMILE [NH3+]C([*])([*])C([O-])=O C2H3NO2 0 Marvin 26.1 7 2026-09-18 +57690 SMILE O[C@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +57690 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +57690 InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +57691 SMILE [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O C7H13N2O3 0 Marvin 26.1 7 2026-09-18 +57692 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 +57692 InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 +57692 InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-18 +57693 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57693 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57693 InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 +57694 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +57694 InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +57694 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57695 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +57695 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +57695 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +57697 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 +57697 InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 +57697 InChIKey REIIQZAQCCFGIJ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-18 +57698 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-18 +57698 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-18 +57698 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-18 +57699 SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 +57699 InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 +57699 InChIKey ZQISRDCJNBUVMM-YFKPBYRVSA-P Marvin 26.1 7 2026-09-18 +57700 SMILE CC(C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +57700 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +57700 InChIKey VOKUMXABRRXHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57701 SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-18 +57701 InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-18 +57701 InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-18 +57702 SMILE CC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-18 +57702 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-18 +57702 InChIKey CBQJSKKFNMDLON-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +57703 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +57703 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +57703 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57705 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +57705 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +57705 InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-18 +57706 SMILE [O-]C(=O)CCC=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +57706 InChI InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +57706 InChIKey UIUJIQZEACWQSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57708 SMILE NC(=[NH2+])NCCCCN=C(O)c1ccccc1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 +57708 InChI InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 +57708 InChIKey ZRBMNUPECIGKKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57710 SMILE [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 +57710 InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 +57710 InChIKey WSRZQBTZCCBWOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57711 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +57711 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +57711 InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-18 +57712 SMILE OC(C([O-])=O)C(=O)CCC([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 +57712 InChI InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 +57712 InChIKey DVIFFQAOYQDXGL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57713 SMILE [O-]C(=O)\C=C/C(/C=C\C([O-])=O)=CC([O-])=O C9H5O6 -3 Marvin 26.1 7 2026-09-18 +57713 InChI InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2- C9H5O6 -3 Marvin 26.1 7 2026-09-18 +57713 InChIKey WKDXBDTUVVLFQV-CCAGOZQPSA-K Marvin 26.1 7 2026-09-18 +57716 SMILE CC(=O)OCC[C@H]([NH3+])C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 +57716 InChI InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 +57716 InChIKey FCXZBWSIAGGPCB-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +57719 SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +57719 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +57719 InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +57720 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57720 InChI InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57720 InChIKey YXJDFQJKERBOBM-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +57721 SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +57721 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +57721 InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +57722 SMILE OC(=NCCC[C@H](N=C(O)c1ccccc1)C([O-])=O)c1ccccc1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 +57722 InChI InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 +57722 InChIKey NTRBNFOLBJWRAO-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 +57723 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +57723 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +57723 InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 +57726 SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +57726 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +57726 InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +57727 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +57727 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24-,25+,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +57727 InChIKey RGBIJPWAWLXPOC-XUJYPJAKSA-E Marvin 26.1 7 2026-09-18 +57728 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-18 +57728 InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 +57728 InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 +57729 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 +57729 InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 +57729 InChIKey MPDGHEJMBKOTSU-GBWCSKBLSA-M Marvin 26.1 7 2026-09-18 +57730 SMILE Oc1ccc(cc1O)[N+]([O-])=O C6H5NO4 0 Marvin 26.1 7 2026-09-18 +57730 InChI InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H C6H5NO4 0 Marvin 26.1 7 2026-09-18 +57730 InChIKey XJNPNXSISMKQEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57731 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +57731 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +57731 InChIKey QCHPKSFMDHPSNR-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +57733 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +57733 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +57733 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 +57734 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57734 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57734 InChIKey HXXFSFRBOHSIMQ-ZOSDKUOISA-L Marvin 26.1 7 2026-09-18 +57735 SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-18 +57735 InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-18 +57735 InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57737 SMILE OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57737 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57737 InChIKey FNZLKVNUWIIPSJ-RFZPGFLSSA-L Marvin 26.1 7 2026-09-18 +57738 SMILE CC([*])C(O)=O C3H5O2 0 Marvin 26.1 7 2026-09-18 +57740 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +57740 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +57740 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +57741 SMILE [NH3+]CC(O)c1ccccc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +57741 InChI InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +57741 InChIKey ULSIYEODSMZIPX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57742 SMILE NC(=[NH2+])NCC([O-])=O C3H7N3O2 0 Marvin 26.1 7 2026-09-18 +57742 InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C3H7N3O2 0 Marvin 26.1 7 2026-09-18 +57742 InChIKey BPMFZUMJYQTVII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57743 SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-18 +57743 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-18 +57743 InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57744 SMILE OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +57744 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +57744 InChIKey RJDBNSZFZDWPFL-WEDYNZIRSA-K Marvin 26.1 7 2026-09-18 +57745 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +57745 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +57745 InChIKey AOMLMYXPXUTBQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57746 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +57746 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +57746 InChIKey RADVDWBQJKCARX-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +57747 SMILE [NH3+][C@@H](Cn1cccn1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +57747 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +57747 InChIKey PIGOPELHGLPKLL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +57752 SMILE O[C@@H](Cc1cnc[nH]1)C([O-])=O C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +57752 InChI InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +57752 InChIKey ACZFBYCNAVEFLC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +57753 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 +57753 InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 +57753 InChIKey CXBGOBGJHGGWIE-ACSXSLCXSA-O Marvin 26.1 7 2026-09-18 +57754 SMILE O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 +57754 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 +57754 InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-M Marvin 26.1 7 2026-09-18 +57755 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 +57755 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +57755 InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +57756 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +57756 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +57756 InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-18 +57757 SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57757 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57757 InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-18 +57758 SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-18 +57758 InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-18 +57758 InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +57760 SMILE CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 +57760 InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 +57760 InChIKey QGWDYPREORDRIT-LPXJIFNVSA-M Marvin 26.1 7 2026-09-18 +57761 SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-18 +57761 InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-18 +57761 InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57762 SMILE CC(C)[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +57762 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +57762 InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57763 SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H32O10 -2 Marvin 26.1 7 2026-09-18 +57763 InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O10 -2 Marvin 26.1 7 2026-09-18 +57763 InChIKey WOJQWDNWUNSRTA-MSGMIQHVSA-L Marvin 26.1 7 2026-09-18 +57764 SMILE CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-18 +57764 InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O9P -2 Marvin 26.1 7 2026-09-18 +57764 InChIKey QIIZYFWCULOBMW-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 +57766 SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 +57766 InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 +57766 InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57767 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +57767 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-4/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +57767 InChIKey ARBDURHEPGRPSR-GEADQAOESA-J Marvin 26.1 7 2026-09-18 +57768 SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-18 +57768 InChI InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +57768 InChIKey GVECSFFLZYNEBO-PDXJTRCTSA-M Marvin 26.1 7 2026-09-18 +57769 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 +57769 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 +57769 InChIKey IOBDBIPWYQGVMM-VLMJWMIZSA-G Marvin 26.1 7 2026-09-18 +57770 SMILE Oc1ccc(\C=C\C([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +57770 InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 +57770 InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +57772 SMILE CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +57772 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +57772 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +57773 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +57773 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +57773 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +57774 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +57774 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +57774 InChIKey NMDWGEGFJUBKLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57775 SMILE [O-]C1=C2C(=O)OC(=O)C2=CC(=O)C([O-])=C1 C9H2O6 -2 Marvin 26.1 7 2026-09-18 +57775 InChI InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-2 C9H2O6 -2 Marvin 26.1 7 2026-09-18 +57775 InChIKey IECSWTFJOUGQFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57776 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +57776 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +57776 InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 +57777 SMILE [O-]C(=O)C1=CN=C([O-])CC1 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 +57777 InChI InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 +57777 InChIKey SDKCWSUZEUBWLP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57779 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-18 +57779 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-18 +57779 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +57781 SMILE C[NH2+]CCOP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +57781 InChI InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +57781 InChIKey HZDCAHRLLXEQFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57782 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COS([O-])(=O)=O C21H29O8S -1 Marvin 26.1 7 2026-09-18 +57782 InChI InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H29O8S -1 Marvin 26.1 7 2026-09-18 +57782 InChIKey JOVLCJDINAUYJW-VWUMJDOOSA-M Marvin 26.1 7 2026-09-18 +57783 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +57783 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +57783 InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-18 +57787 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +57787 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +57787 InChIKey BWVNOTYEDMJNDA-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 +57790 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 C24H30NO4 1 Marvin 26.1 7 2026-09-18 +57790 InChI InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21- C24H30NO4 1 Marvin 26.1 7 2026-09-18 +57790 InChIKey LPWHBGUXJFSETQ-XUTJKUGGSA-O Marvin 26.1 7 2026-09-18 +57791 SMILE [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +57791 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +57791 InChIKey GMKMEZVLHJARHF-SYDPRGILSA-N Marvin 26.1 7 2026-09-18 +57792 SMILE CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +57792 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +57792 InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-18 +57795 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +57797 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +57797 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +57797 InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 +57798 SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +57798 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +57798 InChIKey CTPQAXVNYGZUAJ-XCMZKKERSA-D Marvin 26.1 7 2026-09-18 +57799 SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +57799 InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +57799 InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57800 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 +57800 InChI InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 +57800 InChIKey APVQTUURIRQYIT-NRJACJQQSA-L Marvin 26.1 7 2026-09-18 +57801 SMILE [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 O9P3 -3 Marvin 26.1 7 2026-09-18 +57801 InChI InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 O9P3 -3 Marvin 26.1 7 2026-09-18 +57801 InChIKey AZSFNUJOCKMOGB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +57803 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-18 +57803 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 +57803 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +57804 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +57804 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +57804 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57805 SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +57805 InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +57805 InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +57808 SMILE [NH3+]C(CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 +57808 InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2 C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 +57808 InChIKey QLAHWTNCEYYDRR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57809 SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 Marvin 26.1 7 2026-09-18 +57809 InChI InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t5-/m0/s1 C6H9NO3S -2 Marvin 26.1 7 2026-09-18 +57809 InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +57811 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 +57811 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 +57811 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +57812 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 +57812 InChI InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-4/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 +57812 InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-J Marvin 26.1 7 2026-09-18 +57814 SMILE CC(=O)CC(=O)CC([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-18 +57814 InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C6H7O4 -1 Marvin 26.1 7 2026-09-18 +57814 InChIKey ILJSQTXMGCGYMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57817 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 +57817 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 +57817 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 +57818 SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 +57818 InChI InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H7,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 +57818 InChIKey RSUNJXJDNOCURF-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 +57820 SMILE [NH3+][C@@H](CCCCNO)C([O-])=O C6H14N2O3 0 Marvin 26.1 7 2026-09-18 +57820 InChI InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C6H14N2O3 0 Marvin 26.1 7 2026-09-18 +57820 InChIKey FZQOIMPLZAYIKU-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +57822 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +57822 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +57822 InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +57823 SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +57823 InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +57823 InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-18 +57824 SMILE OC(=[NH+]C([O-])=N)C([O-])=O C3H3N2O4 -1 Marvin 26.1 7 2026-09-18 +57824 InChI InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 C3H3N2O4 -1 Marvin 26.1 7 2026-09-18 +57824 InChIKey UWBHMRBRLOJJAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57825 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +57825 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +57825 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57826 SMILE [NH3+]CCCCCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +57826 InChI InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 +57826 InChIKey SLXKOJJOQWFEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57828 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57828 InChI InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +57828 InChIKey RIOZVCDMYGAYCJ-HSUXUTPPSA-L Marvin 26.1 7 2026-09-18 +57829 SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57829 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +57829 InChIKey FNZLKVNUWIIPSJ-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +57830 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 +57830 InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 +57830 InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 7 2026-09-18 +57831 SMILE OCC1COP([O-])(=O)O1 C3H6O5P -1 Marvin 26.1 7 2026-09-18 +57831 InChI InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 C3H6O5P -1 Marvin 26.1 7 2026-09-18 +57831 InChIKey PXLGNXWMKNZOAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57832 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C22H32NO18 -1 Marvin 26.1 7 2026-09-18 +57833 SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 +57833 InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 +57833 InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57834 SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-18 +57834 InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-18 +57834 InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +57835 SMILE [NH3+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 +57835 InChI InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-1/t12-,13-/m0/s1 C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 +57835 InChIKey NEDQLXHBVHSKNV-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +57836 SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4 -7 Marvin 26.1 7 2026-09-18 +57838 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 +57838 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 +57838 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57839 SMILE OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +57839 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +57839 InChIKey CNLFCQPCBQQMHK-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 +57840 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-18 +57840 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-18 +57840 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57841 SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 +57841 InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 +57841 InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57842 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 +57842 InChI InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +57842 InChIKey FYTOTHFWELWOCG-OAFKVUNRSA-L Marvin 26.1 7 2026-09-18 +57843 SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +57843 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +57843 InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +57844 SMILE CSCC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +57844 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +57844 InChIKey FFEARJCKVFRZRR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57845 SMILE OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 +57845 InChI InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 +57845 InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +57846 SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +57846 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +57846 InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-18 +57848 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-18 +57848 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-18 +57848 InChIKey HGMDNMBBCKDWTQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +57849 SMILE CC(C)(C=O)[C@@H](O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +57849 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +57849 InChIKey HVMPYIKTQSOMHA-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +57850 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +57850 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +57850 InChIKey DLGJWSVWTWEWBJ-ZTVLJYEESA-L Marvin 26.1 7 2026-09-18 +57851 SMILE C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-18 +57851 InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C8H14NO 1 Marvin 26.1 7 2026-09-18 +57851 InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-O Marvin 26.1 7 2026-09-18 +57853 SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-18 +57853 InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-18 +57853 InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57854 SMILE NC(=[NH2+])NCCCC=O C5H12N3O 1 Marvin 26.1 7 2026-09-18 +57854 InChI InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1 C5H12N3O 1 Marvin 26.1 7 2026-09-18 +57854 InChIKey VCOFTLCIPLEZKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57856 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 +57856 InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 +57856 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 +57857 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-18 +57857 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-18 +57857 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57858 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +57858 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C17H24NO3 1 Marvin 26.1 7 2026-09-18 +57858 InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O Marvin 26.1 7 2026-09-18 +57859 SMILE Oc1cc(nc(O)c1C=CC(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-18 +57859 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H5NO7 -2 Marvin 26.1 7 2026-09-18 +57859 InChIKey ATWKTZAAIUROID-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57865 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +57865 InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +57865 InChIKey DJJCXFVJDGTHFX-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +57866 SMILE CSCCC[NH3+] C4H12NS 1 Marvin 26.1 7 2026-09-18 +57866 InChI InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1 C4H12NS 1 Marvin 26.1 7 2026-09-18 +57866 InChIKey KKYSBGWCYXYOHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57867 SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 +57868 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-18 +57868 InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-18 +57868 InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 +57869 SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +57869 InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +57869 InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 +57870 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +57870 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +57870 InChIKey YAHZABJORDUQGO-NQXXGFSBSA-J Marvin 26.1 7 2026-09-18 +57871 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-18 +57871 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +57871 InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-18 +57872 SMILE C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +57872 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 +57872 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 +57873 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +57873 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +57873 InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +57875 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +57876 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 +57876 InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 +57876 InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 +57877 SMILE CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +57877 InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +57877 InChIKey DZTHIGRZJZPRDV-GFCCVEGCSA-M Marvin 26.1 7 2026-09-18 +57878 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +57878 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +57878 InChIKey BUJZTFINDCQRGP-ZTVLJYEESA-K Marvin 26.1 7 2026-09-18 +57879 SMILE [NH3+][C@@H](CC(=C)C(O)=N)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-18 +57879 InChI InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-18 +57879 InChIKey CEVQXWMPODOBRM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +57880 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 +57882 SMILE [NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 +57882 InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 +57882 InChIKey WLPXLNNUXMDSPG-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +57883 SMILE CC1=CC(=O)OC1CC([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +57883 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +57883 InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57885 SMILE C[N+](C)(C)CC(=O)CC([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 +57885 InChI InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C7H13NO3 0 Marvin 26.1 7 2026-09-18 +57885 InChIKey YNOWULSFLVIUDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57886 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 +57886 InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 +57886 InChIKey RGDVNLHBCKWZDA-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +57887 SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 +57887 InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +57887 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57888 SMILE CC1(CC([O-])=O)OC(=O)C=C1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +57888 InChI InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +57888 InChIKey FIKLRROSHXQNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57889 SMILE C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +57889 InChI InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +57889 InChIKey DEGCDQUOHKYOQM-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +57890 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +57890 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +57890 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +57891 SMILE [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +57891 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +57891 InChIKey ADSGHWJRPOXXTD-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +57893 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 +57893 InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 +57893 InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 +57894 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +57894 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +57894 InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-18 +57895 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57895 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +57895 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 +57896 SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-18 +57896 InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-18 +57896 InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57897 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +57897 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +57897 InChIKey AIQDYKMWENWVQJ-QIUUJYRFSA-K Marvin 26.1 7 2026-09-18 +57899 SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +57899 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +57899 InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-18 +57901 SMILE [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +57901 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +57901 InChIKey VHVGNTVUSQUXPS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 +57902 SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-18 +57902 InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-18 +57902 InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57903 SMILE O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)n1c[nH+]c(CC([O-])=O)c1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-18 +57903 InChI InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-2/t6-,8-,9-,10?/m1/s1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-18 +57903 InChIKey RDQUQBHPMYFYMX-XIWVQZPPSA-L Marvin 26.1 7 2026-09-18 +57905 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 +57905 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 +57905 InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-18 +57906 SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 +57906 InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-18 +57906 InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-18 +57907 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +57907 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +57907 InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-18 +57908 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +57908 InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +57908 InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +57909 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 +57909 InChI InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1 C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 +57909 InChIKey BYGWYFIZOSNIDM-CAFUKSGOSA-P Marvin 26.1 7 2026-09-18 +57912 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +57912 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +57912 InChIKey QIVBCDIJIAJPQS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +57915 SMILE C[C@@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +57915 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5+/m1/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +57915 InChIKey WQXXXVRAFAKQJM-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +57916 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 +57916 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 +57916 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 +57917 SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-18 +57917 InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-18 +57917 InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57918 SMILE Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 +57918 InChI InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 +57918 InChIKey ZMRGXEJKZPRBPJ-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 +57919 SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 +57919 InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 +57919 InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-18 +57920 SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-18 +57920 InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-18 +57920 InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +57921 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C8H15N2O4 1 Marvin 26.1 7 2026-09-18 +57922 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H30N5O18P -6 Marvin 26.1 7 2026-09-18 +57922 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H30N5O18P -6 Marvin 26.1 7 2026-09-18 +57922 InChIKey XXFFZHQKSZLLIT-NALJQGANSA-H Marvin 26.1 7 2026-09-18 +57923 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +57924 SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-18 +57924 InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 +57924 InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +57925 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +57925 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +57925 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +57926 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57926 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +57926 InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +57927 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 +57927 InChI InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 +57927 InChIKey MAIRDOOJJIGWBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57928 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +57928 InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +57928 InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57929 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +57929 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +57929 InChIKey DDJWTKQJOKVHBW-NZSRVPFOSA-O Marvin 26.1 7 2026-09-18 +57930 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 +57932 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +57932 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +57932 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +57933 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-18 +57933 InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-18 +57933 InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-18 +57934 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 +57934 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 +57934 InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-18 +57935 SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +57935 InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +57935 InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57936 SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-18 +57936 InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-18 +57936 InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +57938 SMILE O[C@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +57938 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +57938 InChIKey BJBUEDPLEOHJGE-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +57939 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-18 +57939 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-18 +57939 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 +57940 SMILE [O-]C(=O)C(=O)CS([O-])(=O)=O C3H2O6S -2 Marvin 26.1 7 2026-09-18 +57940 InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C3H2O6S -2 Marvin 26.1 7 2026-09-18 +57940 InChIKey BUTHMSUEBYPMKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57945 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +57945 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +57945 InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 +57946 SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +57946 InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +57946 InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57947 SMILE CN(CC([O-])=O)C(N)=[NH2+] C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +57947 InChI InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +57947 InChIKey CVSVTCORWBXHQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57948 SMILE [O-]C(=O)[C@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 +57948 InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m1/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 +57948 InChIKey ODHCTXKNWHHXJC-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +57949 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +57949 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +57949 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-18 +57951 SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 +57951 InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 +57951 InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +57955 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +57955 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 +57955 InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 +57956 SMILE [NH3+]C(CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +57956 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-18 +57956 InChIKey JYPHNHPXFNEZBR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57957 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-18 +57957 InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-18 +57957 InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-18 +57958 SMILE OCC(=O)[C@@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 +57958 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +57958 InChIKey SCSGVVIUUUPOOJ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +57959 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +57959 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +57959 InChIKey YGPSJZOEDVAXAB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +57962 SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 +57962 InChI InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-3/t6-,7+,8+/m0/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 +57962 InChIKey BTIWPBKNTZFNRI-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +57963 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +57963 InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-2/t14-,17-,18+,19-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +57963 InChIKey SGEWCQFRYRRZDC-VPRICQMDSA-L Marvin 26.1 7 2026-09-18 +57964 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +57964 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +57964 InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-18 +57965 SMILE CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-18 +57965 InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-18 +57965 InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O Marvin 26.1 7 2026-09-18 +57966 SMILE [NH3+]CCC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +57966 InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 +57966 InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +57967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +57967 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +57967 InChIKey SRNWOUGRCWSEMX-TYASJMOZSA-M Marvin 26.1 7 2026-09-18 +57969 SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 +57969 InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 +57969 InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57970 SMILE O[C@H](COC([*])=O)COP([O-])([O-])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 +57971 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +57971 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +57971 InChIKey GRRNUXAQVGOGFE-NZSRVPFOSA-Q Marvin 26.1 7 2026-09-18 +57972 SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +57972 InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 +57972 InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +57973 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 +57973 InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-4/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 +57973 InChIKey GWNVDXQDILPJIG-NXOLIXFESA-J Marvin 26.1 7 2026-09-18 +57975 SMILE Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1 C14H18N3O2 1 Marvin 26.1 7 2026-09-18 +57975 InChI InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1 C14H18N3O2 1 Marvin 26.1 7 2026-09-18 +57975 InChIKey PINBHFPAOLBYDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57976 SMILE [O-]C(=O)CC1=C(CC(=O)O1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +57976 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1-2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +57976 InChIKey CHCRRBVCDXDGLZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57977 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +57977 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +57977 InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 +57978 SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 +57978 InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 +57978 InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57979 SMILE [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +57979 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +57979 InChIKey DHCUIDTZCMREHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57980 SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 +57980 InChI InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 +57980 InChIKey CWNDERHTHMWBSI-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +57981 SMILE [NH3+][C@H](Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-18 +57981 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +57981 InChIKey COLNVLDHVKWLRT-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +57985 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 +57985 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 +57985 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-18 +57986 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 +57986 InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 +57986 InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-M Marvin 26.1 7 2026-09-18 +57987 SMILE OC(CCCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +57987 InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +57987 InChIKey OTTXIFWBPRRYOG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +57989 SMILE OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +57989 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +57989 InChIKey WPAMZTWLKIDIOP-NQXXGFSBSA-M Marvin 26.1 7 2026-09-18 +57990 SMILE OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +57990 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +57990 InChIKey WPAMZTWLKIDIOP-WVZVXSGGSA-M Marvin 26.1 7 2026-09-18 +57991 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +57991 InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +57991 InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-18 +57992 SMILE [O-]C(=O)COC(CC([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 +57992 InChI InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 +57992 InChIKey CIOXZGOUEYHNBF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +57993 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 +57993 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +57993 InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +57994 SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +57994 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +57994 InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +57995 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +57995 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +57995 InChIKey NTXGVHCCXVHYCL-RDQGWRCRSA-K Marvin 26.1 7 2026-09-18 +57996 SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +57996 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +57996 InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +57997 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C17H28NO17P 0 Marvin 26.1 7 2026-09-18 +57999 SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 +57999 InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 +57999 InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58000 SMILE [NH3+][C@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +58000 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +58000 InChIKey ZDXPYRJPNDTMRX-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +58001 SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 +58002 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +58002 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +58002 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +58003 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +58003 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +58003 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +58004 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +58004 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +58004 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-18 +58005 SMILE NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 +58005 InChI InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 +58005 InChIKey VVHOUVWJCQOYGG-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +58006 SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-18 +58006 InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-18 +58006 InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +58007 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-18 +58007 InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-18 +58007 InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 +58008 SMILE OC[C@@H](O)[C@@H](O)C(O)(CO)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +58008 InChI InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +58008 InChIKey XONDRGRALZTVKD-ZMIZWQJLSA-M Marvin 26.1 7 2026-09-18 +58009 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCCC([O-])=O)C([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +58009 InChI InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +58009 InChIKey HKBNQXMLSMKLJV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +58010 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +58010 InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +58010 InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +58011 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +58011 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +58011 InChIKey RVCNKTPCHZNAAO-UZDKSQMHSA-K Marvin 26.1 7 2026-09-18 +58012 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +58012 InChI InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +58012 InChIKey HXLWDALZXJIPSY-LPIRWUFSSA-O Marvin 26.1 7 2026-09-18 +58013 SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-18 +58013 InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-18 +58013 InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-18 +58014 SMILE O[C@H](CO[*])COP([O-])([O-])=O C3H6O6P -2 Marvin 26.1 7 2026-09-18 +58015 SMILE OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +58015 InChI InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +58015 InChIKey LLAWHKBFIBTIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58016 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-18 +58016 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- C7H16N3O5 1 Marvin 26.1 7 2026-09-18 +58016 InChIKey LXQDZCCPYLOHOJ-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 +58017 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 +58017 InChI InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 +58017 InChIKey PQGCEDQWHSBAJP-TXICZTDVSA-I Marvin 26.1 7 2026-09-18 +58018 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 +58018 InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 +58018 InChIKey RMPHWTMYCVTPKB-QZQIFXBMSA-K Marvin 26.1 7 2026-09-18 +58021 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO9S2 -1 Marvin 26.1 7 2026-09-18 +58021 InChI InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H18NO9S2 -1 Marvin 26.1 7 2026-09-18 +58021 InChIKey QQGLQYQXUKHWPX-RFEZBLSLSA-M Marvin 26.1 7 2026-09-18 +58022 SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +58022 InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +58022 InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58023 SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 +58023 InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 +58023 InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58024 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-18 +58024 InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C26H31O8 -1 Marvin 26.1 7 2026-09-18 +58024 InChIKey NLNLACOJSWLNHE-DYNITIQCSA-M Marvin 26.1 7 2026-09-18 +58025 SMILE [NH3+]CC(O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +58025 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +58025 InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58026 SMILE Oc1cccc2C(=O)C=C([O-])C(=O)c12 C10H5O4 -1 Marvin 26.1 7 2026-09-18 +58026 InChI InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1 C10H5O4 -1 Marvin 26.1 7 2026-09-18 +58026 InChIKey VYGYXAIGQZWAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58028 SMILE O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O C22H35O22S -1 Marvin 26.1 7 2026-09-18 +58029 SMILE [NH3+]CCS C2H8NS 1 Marvin 26.1 7 2026-09-18 +58029 InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C2H8NS 1 Marvin 26.1 7 2026-09-18 +58029 InChIKey UFULAYFCSOUIOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58030 SMILE O\C(=C/C=C(/CC([O-])=O)C=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +58030 InChI InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2- C8H6O6 -2 Marvin 26.1 7 2026-09-18 +58030 InChIKey NLXIEJRQAIHYPN-IOBHVTPZSA-L Marvin 26.1 7 2026-09-18 +58032 SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-18 +58032 InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-18 +58032 InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-18 +58033 SMILE [O-]C(=O)COP([O-])([O-])=O C2H2O6P -3 Marvin 26.1 7 2026-09-18 +58033 InChI InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3 C2H2O6P -3 Marvin 26.1 7 2026-09-18 +58033 InChIKey ASCFNMCAHFUBCO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58034 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H12O11 -1 Marvin 26.1 7 2026-09-18 +58035 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-18 +58035 InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-18 +58035 InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-18 +58037 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-18 +58037 InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-18 +58037 InChIKey NVZJDPXVSWFFJJ-YXDKPKCJSA-N Marvin 26.1 7 2026-09-18 +58038 SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +58038 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +58038 InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +58039 SMILE C[NH2+]CCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 +58039 InChI InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 +58039 InChIKey RMIVMBYMDISYFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58040 SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-18 +58040 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 +58040 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58042 SMILE COP([O-])(=O)OCCNC(N)=[NH2+] C4H12N3O4P 0 Marvin 26.1 7 2026-09-18 +58042 InChI InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7) C4H12N3O4P 0 Marvin 26.1 7 2026-09-18 +58042 InChIKey PTALSLHNZQRENZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58043 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +58044 SMILE Oc1ccc(O)c(c1)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-18 +58044 InChI InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 +58044 InChIKey WXTMDXOMEHJXQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58045 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +58045 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +58045 InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +58046 SMILE [O-]c1c(Br)cc(cc1Br)C#N C7H2Br2NO -1 Marvin 26.1 7 2026-09-18 +58046 InChI InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2Br2NO -1 Marvin 26.1 7 2026-09-18 +58046 InChIKey UPMXNNIRAGDFEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58048 SMILE [NH3+][C@@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +58048 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +58048 InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +58051 SMILE Oc1cc(C([O-])=O)c(cc1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-18 +58051 InChI InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 +58051 InChIKey YZBCICVNBHNLTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58052 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +58052 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +58052 InChIKey HDYANYHVCAPMJV-LXQIFKJMSA-J Marvin 26.1 7 2026-09-18 +58053 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 +58053 InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 +58053 InChIKey GRSZFWQUAKGDAV-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +58055 SMILE [O-]C(=O)CCC(=O)C=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 +58055 InChI InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +58055 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58056 SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +58056 InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 +58056 InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58057 SMILE CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +58057 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +58057 InChIKey GVVPGTZRZFNKDS-JXMROGBWSA-K Marvin 26.1 7 2026-09-18 +58058 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +58058 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +58058 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 +58059 SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 Marvin 26.1 7 2026-09-18 +58059 InChI InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-18 +58059 InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +58061 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +58061 InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +58061 InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-18 +58064 SMILE NC(=[NH2+])NCCS([O-])(=O)=O C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 +58064 InChI InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 +58064 InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58066 SMILE [NH3+][C@@H](CCC=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58066 InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58066 InChIKey KABXUUFDPUOJMW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58067 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C([O-])\C(=C(\C)O)C3=O)c12 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 +58067 InChI InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 +58067 InChIKey HLDTVPRYVAHRIQ-BQGMYUGNSA-M Marvin 26.1 7 2026-09-18 +58069 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-18 +58069 InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-18 +58069 InChIKey ZWIADYZPOWUWEW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +58071 SMILE CCCCC(CC)COC(=O)c1ccccc1C([O-])=O C16H21O4 -1 Marvin 26.1 7 2026-09-18 +58071 InChI InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1 C16H21O4 -1 Marvin 26.1 7 2026-09-18 +58071 InChIKey DJDSLBVSSOQSLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58074 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 +58074 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 +58074 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 +58075 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 +58075 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-18 +58075 InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58077 SMILE [NH3+]C(CCC([O-])=NC(CSSCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 +58077 InChI InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4 C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 +58077 InChIKey GOZJYXJJQVGDOJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +58079 SMILE CCCC(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 +58079 InChI InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 +58079 InChIKey JSHMCUNOMIZJDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58080 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C([O-])C[C@H]([NH3+])C([O-])=O C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 +58080 InChI InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/p-2/t5-,6+,8+,9+,10+,11+/m0/s1 C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 +58080 InChIKey YTTRPBWEMMPYSW-HRRFRDKFSA-L Marvin 26.1 7 2026-09-18 +58081 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 +58081 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 +58081 InChIKey WNUWWHMCMPDGLG-PCKFEYPISA-J Marvin 26.1 7 2026-09-18 +58082 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 +58082 InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 +58082 InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-18 +58083 SMILE OCC(CO)OP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +58083 InChI InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +58083 InChIKey DHCLVCXQIBBOPH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58085 SMILE CC(C)C(=C\C([O-])=O)\C([O-])=O C7H8O4 -2 Marvin 26.1 7 2026-09-18 +58085 InChI InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C7H8O4 -2 Marvin 26.1 7 2026-09-18 +58085 InChIKey NJMGRJLQRLFQQX-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 +58087 SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 +58087 InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 +58087 InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +58088 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +58090 SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-18 +58090 InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-18 +58090 InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +58091 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +58091 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +58091 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-18 +58092 SMILE CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O C4H8N3O5P -2 Marvin 26.1 7 2026-09-18 +58092 InChI InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2 C4H8N3O5P -2 Marvin 26.1 7 2026-09-18 +58092 InChIKey DRBBFCLWYRJSJZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58093 SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +58093 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 +58093 InChIKey QJPWUUJVYOJNMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58095 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-18 +58095 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +58095 InChIKey COLNVLDHVKWLRT-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +58097 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +58097 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +58097 InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 +58098 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 +58098 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 +58098 InChIKey QUURPCHWPQNNGL-OKKQSCSOSA-L Marvin 26.1 7 2026-09-18 +58100 SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +58100 InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +58100 InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +58101 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-18 +58101 InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-18 +58101 InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +58102 SMILE O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](NS([O-])(=O)=O)C=O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 +58102 InChI InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 +58102 InChIKey BQSMUQUKNCGJCT-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 +58103 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 +58103 InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 +58103 InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-18 +58105 SMILE [NH3+][C@@H](CCCCN=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 +58105 InChI InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1 C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 +58105 InChIKey FKIGOUKDKBOZID-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +58111 SMILE [NH3+][C@@H](CCCNC([*])=O)C([O-])=O C6H11N2O3 0 Marvin 26.1 7 2026-09-18 +58112 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 C17H23NO4 0 Marvin 26.1 7 2026-09-18 +58112 InChI InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14- C17H23NO4 0 Marvin 26.1 7 2026-09-18 +58112 InChIKey FHRSHSOEWXUORL-HDJSIYSDSA-N Marvin 26.1 7 2026-09-18 +58113 SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 +58113 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +58113 InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58114 SMILE [O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-18 +58114 InChI InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1- C7H3O6 -3 Marvin 26.1 7 2026-09-18 +58114 InChIKey SLUDRBHRUDRZJZ-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 +58115 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +58115 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +58115 InChIKey HHZBESIFXBCXPQ-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +58116 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 +58116 InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 +58116 InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-18 +58117 SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +58117 InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +58117 InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +58118 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +58118 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +58118 InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-18 +58119 SMILE NC(=[NH2+])NCCCCNP(O)([O-])=O C5H15N4O3P 0 Marvin 26.1 7 2026-09-18 +58119 InChI InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12) C5H15N4O3P 0 Marvin 26.1 7 2026-09-18 +58119 InChIKey UYYDRBKHPQBWOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58121 SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +58121 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +58121 InChIKey FNZLKVNUWIIPSJ-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +58122 SMILE CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +58122 InChI InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +58122 InChIKey YXKGOSZASIKYPU-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +58123 SMILE O[C@@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +58124 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 +58124 InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +58124 InChIKey RQTTXGQDIROLTQ-FLJXCGGLSA-L Marvin 26.1 7 2026-09-18 +58125 SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +58125 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +58125 InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +58126 SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +58126 InChI InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +58126 InChIKey QSHWIQZFGQKFMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58127 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +58127 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +58127 InChIKey JAGVZTPGBCMIPN-ZQVROCHNSA-L Marvin 26.1 7 2026-09-18 +58128 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +58128 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +58128 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58130 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 +58130 InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 +58130 InChIKey IMQLKJBTEOYOSI-GPIVLXJGSA-B Marvin 26.1 7 2026-09-18 +58131 SMILE CC(C)C(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 +58131 InChI InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 +58131 InChIKey NFNSOHPYYIZPLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58132 SMILE [NH3+][C@@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +58132 InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +58132 InChIKey ASBJGPTTYPEMLP-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +58133 SMILE [O-]C(=O)C(=O)Cc1cnc[nH]1 C6H5N2O3 -1 Marvin 26.1 7 2026-09-18 +58133 InChI InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1 C6H5N2O3 -1 Marvin 26.1 7 2026-09-18 +58133 InChIKey JEJNWEREQWMOHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58135 SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +58135 InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +58135 InChIKey QZXWGGGNYORFOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58136 SMILE [O-]C(=O)C(=O)CCC=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 +58136 InChI InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +58136 InChIKey VHKNBDIQDAXGBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58137 SMILE Oc1ccc(C([O-])=O)c(C([O-])=O)c1O C8H4O6 -2 Marvin 26.1 7 2026-09-18 +58137 InChI InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 +58137 InChIKey QXGJCWSBOZXWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58138 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)c(O)c1 C13H19N2O3 1 Marvin 26.1 7 2026-09-18 +58138 InChI InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+ C13H19N2O3 1 Marvin 26.1 7 2026-09-18 +58138 InChIKey KTZNZCYTXQYEHT-GQCTYLIASA-O Marvin 26.1 7 2026-09-18 +58139 SMILE O\C(\C=C/C([O-])=O)=C\C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +58139 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 +58139 InChIKey DLKZGMNZEDNHKO-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 +58140 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +58140 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +58140 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-18 +58141 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 +58141 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 +58141 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-18 +58142 SMILE O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +58142 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 +58142 InChIKey QWLUKZXOQAQUFQ-DXLKSGPOSA-K Marvin 26.1 7 2026-09-18 +58143 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +58143 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +58143 InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-18 +58144 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +58144 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +58144 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +58145 SMILE NC(=[NH2+])NCCCC[NH3+] C5H16N4 2 Marvin 26.1 7 2026-09-18 +58145 InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C5H16N4 2 Marvin 26.1 7 2026-09-18 +58145 InChIKey QYPPJABKJHAVHS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58146 SMILE CC(O)(CCOP([O-])([O-])=O)CC([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 +58146 InChI InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 +58146 InChIKey OKZYCXHTTZZYSK-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 +58147 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +58147 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +58147 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58148 SMILE [NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-18 +58148 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-18 +58148 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58149 SMILE Oc1cccc(CC([O-])=O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +58149 InChI InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +58149 InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58150 SMILE O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O C12H18NO17S2 -3 Marvin 26.1 7 2026-09-18 +58150 InChI InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1 C12H18NO17S2 -3 Marvin 26.1 7 2026-09-18 +58150 InChIKey CRPMVGCTWVCEFA-STDISIGGSA-K Marvin 26.1 7 2026-09-18 +58151 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +58151 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23-,24+,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +58151 InChIKey CKRUWFDORAQSRC-QYOOZWMWSA-G Marvin 26.1 7 2026-09-18 +58152 SMILE Oc1ccc(\C=C/C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +58152 InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C9H7O3 -1 Marvin 26.1 7 2026-09-18 +58152 InChIKey NGSWKAQJJWESNS-UTCJRWHESA-M Marvin 26.1 7 2026-09-18 +58154 SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-18 +58154 InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-18 +58154 InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +58155 SMILE C[NH2+]CCc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +58155 InChI InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +58155 InChIKey AXVZFRBSCNEKPQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58157 SMILE O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O C15H14O11 -2 Marvin 26.1 7 2026-09-18 +58157 InChI InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C15H14O11 -2 Marvin 26.1 7 2026-09-18 +58157 InChIKey OMIXKOJEIRRAJW-CDEBNWADSA-L Marvin 26.1 7 2026-09-18 +58158 SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +58158 InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +58158 InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58159 SMILE Oc1ncc(C([O-])=O)c(O)n1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 +58159 InChI InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 +58159 InChIKey ZXYAAVBXHKCJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58161 SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +58161 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +58161 InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +58164 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +58164 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +58164 InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-18 +58165 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +58165 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +58165 InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +58166 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +58166 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +58166 InChIKey PUBYMNIINUUJLL-JOCQNMFKSA-K Marvin 26.1 7 2026-09-18 +58168 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +58169 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +58169 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +58169 InChIKey PLJAVYDLNJODGD-XIBIAKPJSA-L Marvin 26.1 7 2026-09-18 +58170 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-18 +58170 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-18 +58170 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-18 +58171 SMILE Oc1ccc2c(O)cc(nc2c1O)C([O-])=O C10H6NO5 -1 Marvin 26.1 7 2026-09-18 +58171 InChI InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-18 +58171 InChIKey TYPRWJJYCBNAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58173 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=O)C([O-])=O C8H12N2O5S -2 Marvin 26.1 7 2026-09-18 +58173 InChI InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5S -2 Marvin 26.1 7 2026-09-18 +58173 InChIKey RITKHVBHSGLULN-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +58174 SMILE [O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +58174 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 +58174 InChIKey BJYPZFUWWJSAKC-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 +58175 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +58175 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +58175 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +58176 SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 +58176 InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 +58176 InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58177 SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 +58177 InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 +58177 InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-18 +58178 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +58179 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +58179 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +58179 InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-18 +58180 SMILE [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-18 +58180 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-18 +58180 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-18 +58181 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +58181 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +58181 InChIKey GVRIYIMNJGULCZ-ZMKUSUEASA-M Marvin 26.1 7 2026-09-18 +58182 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +58182 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +58182 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +58183 SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +58183 InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 +58183 InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58184 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-18 +58184 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-18 +58184 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +58185 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 +58185 InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 +58185 InChIKey UJTMIRNFEXKGMS-ZMIZWQJLSA-K Marvin 26.1 7 2026-09-18 +58186 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +58186 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +58186 InChIKey AIQDYKMWENWVQJ-DTEWXJGMSA-K Marvin 26.1 7 2026-09-18 +58189 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 +58189 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 +58189 InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 +58190 SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-18 +58190 InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-18 +58190 InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58191 SMILE CC(=O)O[C@H](CO[*])COP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +58192 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +58192 InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +58192 InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-M Marvin 26.1 7 2026-09-18 +58193 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 +58193 InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 +58193 InChIKey XBAMJZTXGWPTRM-NTXHKPOFSA-O Marvin 26.1 7 2026-09-18 +58194 SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-18 +58194 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +58194 InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58195 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-18 +58195 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-18 +58195 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-18 +58196 SMILE [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +58196 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +58196 InChIKey YYLQUHNPNCGKJQ-NHYDCYSISA-M Marvin 26.1 7 2026-09-18 +58199 SMILE [NH3+][C@@H](CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +58199 InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +58199 InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +58200 SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +58200 InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +58200 InChIKey ONXPDKGXOOORHB-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58201 SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 +58201 InChI InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 +58201 InChIKey SXDXRJZUAJBNFL-XKSSXDPKSA-M Marvin 26.1 7 2026-09-18 +58202 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +58202 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +58202 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +58203 SMILE [O-]C(=O)c1ccccc1C=O C8H5O3 -1 Marvin 26.1 7 2026-09-18 +58203 InChI InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 +58203 InChIKey DYNFCHNNOHNJFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58205 SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-18 +58205 InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-18 +58205 InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +58206 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +58206 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +58206 InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-18 +58207 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 +58207 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 +58207 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +58209 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +58209 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +58209 InChIKey MZSPRSJAOSKAAT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +58210 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +58210 InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +58210 InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +58213 SMILE [NH3+]CC=O C2H6NO 1 Marvin 26.1 7 2026-09-18 +58213 InChI InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C2H6NO 1 Marvin 26.1 7 2026-09-18 +58213 InChIKey LYIIBVSRGJSHAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58214 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +58214 InChI InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +58214 InChIKey SBUJHOSQTJFQJX-NOAMYHISSA-R Marvin 26.1 7 2026-09-18 +58217 SMILE [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl5O -1 Marvin 26.1 7 2026-09-18 +58217 InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C6Cl5O -1 Marvin 26.1 7 2026-09-18 +58217 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58218 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c(O)ncnc12 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 +58218 InChI InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 +58218 InChIKey YALKLGGFZOUJBN-SOVPELCUSA-M Marvin 26.1 7 2026-09-18 +58219 SMILE CC(O)(CC=O)CC([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +58219 InChI InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +58219 InChIKey CWCYSIIDJAVQSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58223 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +58223 InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +58223 InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +58224 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +58224 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +58224 InChIKey JODIKEOQZLFXPK-GDJBGNAASA-L Marvin 26.1 7 2026-09-18 +58225 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58225 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58225 InChIKey NBSCHQHZLSJFNQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-18 +58226 SMILE OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +58226 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +58226 InChIKey FNZLKVNUWIIPSJ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +58227 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +58227 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +58227 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-18 +58228 SMILE OP(O)(=O)OC([O-])=N CH3NO5P -1 Marvin 26.1 7 2026-09-18 +58228 InChI InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-1 CH3NO5P -1 Marvin 26.1 7 2026-09-18 +58228 InChIKey FFQKYPRQEYGKAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58229 SMILE [O-]S(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c2ccc(OS([O-])(=O)=O)cc2)cc1 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +58229 InChI InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +58229 InChIKey PTGHKNQEZNRQKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58230 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 +58230 InChI InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 +58230 InChIKey IMNADAQGVSDVMI-CCLDAEICSA-L Marvin 26.1 7 2026-09-18 +58232 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)C=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58232 InChI InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58232 InChIKey ZJHWKVNJCGZAFV-JGWLITMVSA-J Marvin 26.1 7 2026-09-18 +58234 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 +58234 InChI InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 +58234 InChIKey BSRUJCFCZKMFMB-YGHPHNMRSA-O Marvin 26.1 7 2026-09-18 +58236 SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-18 +58236 InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-18 +58236 InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-18 +58237 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +58237 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +58237 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-18 +58238 SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +58238 InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +58238 InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58239 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +58239 InChI InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +58239 InChIKey FXUFRJQCBVSCRZ-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 +58240 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 +58240 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-18 +58240 InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-18 +58241 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 +58241 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 +58241 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +58242 SMILE Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-18 +58242 InChI InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-18 +58242 InChIKey FWTNBXHOBWPZGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58243 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 +58243 InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 +58243 InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +58245 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +58245 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +58245 InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +58246 SMILE [O-]S(=O)(=O)CC=O C2H3O4S -1 Marvin 26.1 7 2026-09-18 +58246 InChI InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C2H3O4S -1 Marvin 26.1 7 2026-09-18 +58246 InChIKey JTJIXCMSHWPJJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58247 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58247 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58247 InChIKey NBSCHQHZLSJFNQ-VFUOTHLCSA-L Marvin 26.1 7 2026-09-18 +58248 SMILE [O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O C3H3O10P2 -5 Marvin 26.1 7 2026-09-18 +58248 InChI InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 C3H3O10P2 -5 Marvin 26.1 7 2026-09-18 +58248 InChIKey XOHUEYCVLUUEJJ-UWTATZPHSA-I Marvin 26.1 7 2026-09-18 +58249 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 +58249 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 +58249 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 +58251 SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +58251 InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +58251 InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58252 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-18 +58252 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-18 +58252 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +58253 SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +58253 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +58253 InChIKey WZRCQWQRFZITDX-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +58254 SMILE Oc1ccc(cc1O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H8O10S -2 Marvin 26.1 7 2026-09-18 +58254 InChI InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C15H8O10S -2 Marvin 26.1 7 2026-09-18 +58254 InChIKey DNAYVNOVGHZZLH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58255 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58255 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58255 InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 +58256 SMILE C\C([O-])=C1/C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 +58256 InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1 C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 +58256 InChIKey CNZIQHGDUXRUJS-PTNHGACKSA-M Marvin 26.1 7 2026-09-18 +58257 SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 +58257 InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 +58257 InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +58259 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 +58259 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 +58259 InChIKey ZDDYYKRGKUKSLN-TWBNDLJKSA-M Marvin 26.1 7 2026-09-18 +58260 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +58260 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +58260 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +58261 SMILE COS([O-])(=O)=O CH3O4S -1 Marvin 26.1 7 2026-09-18 +58261 InChI InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O4S -1 Marvin 26.1 7 2026-09-18 +58261 InChIKey JZMJDSHXVKJFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58262 SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-18 +58262 InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-18 +58262 InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +58263 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-18 +58263 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-18 +58263 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58264 SMILE [NH3+]CCCC=O C4H10NO 1 Marvin 26.1 7 2026-09-18 +58264 InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 +58264 InChIKey DZQLQEYLEYWJIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58265 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 +58265 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-18 +58265 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58266 SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +58266 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +58266 InChIKey LDCYZAJDBXYCGN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +58269 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C6H13NO6 0 Marvin 26.1 7 2026-09-18 +58269 InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C6H13NO6 0 Marvin 26.1 7 2026-09-18 +58269 InChIKey UFYKDFXCZBTLOO-TXICZTDVSA-N Marvin 26.1 7 2026-09-18 +58270 SMILE CC(C)C[C@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-18 +58270 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-18 +58270 InChIKey WXNXCEHXYPACJF-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +58272 SMILE O[C@H](COP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 +58272 InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 +58272 InChIKey OSJPPGNTCRNQQC-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +58273 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +58273 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +58273 InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +58274 SMILE [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-18 +58274 InChI InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-18 +58274 InChIKey PJRXVIJAERNUIP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +58275 SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +58275 InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 +58275 InChIKey CDUUKBXTEOFITR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58276 SMILE CC(O)(CC(=O)C([O-])=O)C([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 +58276 InChI InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 +58276 InChIKey YRWAMSXHYBBHFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58277 SMILE OC[C@H]1OC(=O)C(O)=C1[O-] C5H5O5 -1 Marvin 26.1 7 2026-09-18 +58277 InChI InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 +58277 InChIKey ZZZCUOFIHGPKAK-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +58278 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 +58278 InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 +58278 InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-18 +58280 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 +58280 InChI InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 +58280 InChIKey JPXZQMKKFWMMGK-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +58282 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58282 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58282 InChIKey PELZSPZCXGTUMR-RTPHHQFDSA-J Marvin 26.1 7 2026-09-18 +58284 SMILE OC(=CC=CC(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-18 +58284 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 +58284 InChIKey RDRDHXDYMGUCKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58285 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 +58285 InChI InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 +58285 InChIKey AOKQNZVJJXPUQA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +58286 SMILE CSCCS([O-])(=O)=O C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 +58286 InChI InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 +58286 InChIKey FGMRHOCVEPGURB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58289 SMILE OC[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 +58289 InChI InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 +58289 InChIKey GXIURPTVHJPJLF-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +58290 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 +58290 InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 +58290 InChIKey PHDOXVGRXXAYEB-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +58291 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-18 +58291 InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-18 +58291 InChIKey MMPAYJAQJWVMJV-URDJKYRMSA-O Marvin 26.1 7 2026-09-18 +58293 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8P 0 Marvin 26.1 7 2026-09-18 +58295 SMILE CC(=O)SCC[NH3+] C4H10NOS 1 Marvin 26.1 7 2026-09-18 +58295 InChI InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C4H10NOS 1 Marvin 26.1 7 2026-09-18 +58295 InChIKey YBWLIIDAKFNRBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58296 SMILE Cc1ncsc1CCOP([O-])([O-])=O C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 +58296 InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 +58296 InChIKey OCYMERZCMYJQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58297 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 +58297 InChI InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 +58297 InChIKey YPZRWBKMTBYPTK-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +58298 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +58298 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +58298 InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-18 +58299 SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +58299 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +58299 InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +58301 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO8S2 -3 Marvin 26.1 7 2026-09-18 +58301 InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H42NO8S2 -3 Marvin 26.1 7 2026-09-18 +58301 InChIKey HSNPMXROZIQAQD-GBURMNQMSA-K Marvin 26.1 7 2026-09-18 +58303 SMILE CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 +58303 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 C19H35O7P -2 Marvin 26.1 7 2026-09-18 +58303 InChIKey MLWXSIMRTQAWHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58304 SMILE [O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O C7H2O6 -2 Marvin 26.1 7 2026-09-18 +58304 InChI InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C7H2O6 -2 Marvin 26.1 7 2026-09-18 +58304 InChIKey VRMXCPVFSJVVCA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58305 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +58305 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +58305 InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58306 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-18 +58306 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-18 +58306 InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-18 +58307 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 +58307 InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 +58307 InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-18 +58308 SMILE NC1=C(Cl)C(=O)N(N=C1)C(=O)C(\[O-])=C\C=C\C([O-])=O C10H6ClN3O5 -2 Marvin 26.1 7 2026-09-18 +58308 InChI InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2- C10H6ClN3O5 -2 Marvin 26.1 7 2026-09-18 +58308 InChIKey RXGRVLKXOCEHND-HTNNJDHISA-L Marvin 26.1 7 2026-09-18 +58310 SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 +58310 InChI InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-3/t10-/m0/s1 C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 +58310 InChIKey JFLIEFSWGNOPJJ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +58311 SMILE OC[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +58311 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6-,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +58311 InChIKey HHPOUCCVONEPRK-JBSYKWBFSA-K Marvin 26.1 7 2026-09-18 +58312 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +58312 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +58312 InChIKey ITPHOIFCAFNCLL-CUHNMECISA-L Marvin 26.1 7 2026-09-18 +58313 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +58313 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +58313 InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-18 +58314 SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +58315 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +58315 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +58315 InChIKey OUYCCCASQSFEME-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +58318 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-18 +58318 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-18 +58318 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58319 SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 +58319 InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 +58319 InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58320 SMILE CC(=O)C[NH3+] C3H8NO 1 Marvin 26.1 7 2026-09-18 +58320 InChI InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +58320 InChIKey BCDGQXUMWHRQCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58321 SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +58321 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +58321 InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58322 SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 +58322 InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 +58322 InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58324 SMILE CC(O)=NCCC[NH2+]CCCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 +58324 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 +58324 InChIKey MQTAVJHICJWXBR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58325 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +58325 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +58325 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 +58326 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C8H19N4O2 1 Marvin 26.1 7 2026-09-18 +58326 InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-18 +58326 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +58328 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58328 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58328 InChIKey VFRROHXSMXFLSN-BGPJRJDNSA-L Marvin 26.1 7 2026-09-18 +58330 SMILE OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +58330 InChI InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +58330 InChIKey VFHNNRXYOUPLDR-XIBIAKPJSA-L Marvin 26.1 7 2026-09-18 +58332 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C14H17N3O15P2 -2 Marvin 26.1 7 2026-09-18 +58333 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 +58333 InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 +58333 InChIKey ODBRNZZJSYPIDI-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 +58334 SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-18 +58334 InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-18 +58334 InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58335 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +58335 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +58335 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J Marvin 26.1 7 2026-09-18 +58336 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58336 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58336 InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-18 +58337 SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 +58337 InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 +58337 InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 +58339 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 +58339 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 +58339 InChIKey GACDQMDRPRGCTN-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +58340 SMILE CC(=O)OC[C@H]([NH3+])C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +58340 InChI InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 +58340 InChIKey VZXPDPZARILFQX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +58343 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +58343 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +58343 InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +58346 SMILE O\C(C([O-])=O)=C(\C=C\C=O)/C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +58346 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4- C7H4O6 -2 Marvin 26.1 7 2026-09-18 +58346 InChIKey QTJJMXJJLLAWNP-OMUGJNSGSA-L Marvin 26.1 7 2026-09-18 +58348 SMILE [O-]C(=O)C(=O)CP([O-])=O C3H3O5P -2 Marvin 26.1 7 2026-09-18 +58348 InChI InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C3H3O5P -2 Marvin 26.1 7 2026-09-18 +58348 InChIKey VHAFWRWGHGSZDL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58349 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +58349 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +58349 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 +58351 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 +58351 InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 +58351 InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-18 +58352 SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-18 +58352 InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-18 +58352 InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58353 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +58353 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +58353 InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58354 SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 +58354 InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 +58354 InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58356 SMILE [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +58356 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +58356 InChIKey QOYUHKALUMVCHB-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +58357 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +58357 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +58357 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 +58358 SMILE O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +58358 InChI InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C7H4O6 -2 Marvin 26.1 7 2026-09-18 +58358 InChIKey YOMOLPRSDGXHCY-CLLRDSTBSA-L Marvin 26.1 7 2026-09-18 +58359 SMILE [NH3+][C@@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +58359 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +58359 InChIKey ZDXPYRJPNDTMRX-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +58360 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +58360 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +58360 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58363 SMILE NC(=O)C([O-])=O C2H2NO3 -1 Marvin 26.1 7 2026-09-18 +58363 InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C2H2NO3 -1 Marvin 26.1 7 2026-09-18 +58363 InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58365 SMILE NC(=[NH2+])NCCCC(O)=N C5H13N4O 1 Marvin 26.1 7 2026-09-18 +58365 InChI InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1 C5H13N4O 1 Marvin 26.1 7 2026-09-18 +58365 InChIKey YHVFECVVGNXFKO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58366 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 +58366 InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 +58366 InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 +58369 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 +58369 InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 +58369 InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +58371 SMILE C[C@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 +58371 InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 +58371 InChIKey FRIWJYNKZPJVRL-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 +58373 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 +58373 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 +58373 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 +58374 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 +58374 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +58374 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58375 SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58375 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58375 InChIKey PMMYEEVYMWASQN-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +58376 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C([O-])CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 +58376 InChI InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-4/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 +58376 InChIKey HOEWKBQADMRCLO-UIUGZIMDSA-J Marvin 26.1 7 2026-09-18 +58377 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 +58377 InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 +58377 InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +58378 SMILE C[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 +58378 InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 +58378 InChIKey FRIWJYNKZPJVRL-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +58379 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +58379 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +58379 InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-18 +58380 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 +58380 InChI InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 +58380 InChIKey MOBMOJGXNHLLIR-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 +58381 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 +58381 InChI InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-4/t5-,6?,8-,9-,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 +58381 InChIKey FNEVPPRBJBZTAF-MDSCUQPFSA-J Marvin 26.1 7 2026-09-18 +58382 SMILE [NH3+]CCCCC(O)=N C5H13N2O 1 Marvin 26.1 7 2026-09-18 +58382 InChI InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 +58382 InChIKey OTIAVLWNTIXJDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58383 SMILE OP([O-])(=O)CC=O C2H4O4P -1 Marvin 26.1 7 2026-09-18 +58383 InChI InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C2H4O4P -1 Marvin 26.1 7 2026-09-18 +58383 InChIKey YEMKIGUKNDOZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58384 SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 +58384 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 +58384 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58386 SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +58386 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +58386 InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +58387 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-18 +58387 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 +58387 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-18 +58389 SMILE C[NH+](C)C C3H10N 1 Marvin 26.1 7 2026-09-18 +58389 InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 +58389 InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58390 SMILE CC([O-])=NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C20H42N5O11 3 Marvin 26.1 7 2026-09-18 +58390 InChI InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-18 +58390 InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-18 +58391 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +58391 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +58391 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-18 +58392 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58392 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58392 InChIKey RWHOZGRAXYWRNX-VFUOTHLCSA-J Marvin 26.1 7 2026-09-18 +58394 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 +58394 InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 +58394 InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-18 +58395 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +58395 InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +58395 InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58396 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 +58396 InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 +58396 InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-18 +58398 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 +58398 InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 +58398 InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-18 +58399 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +58399 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +58399 InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-18 +58400 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 +58400 InChI InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 +58400 InChIKey CQJGVSCAFSXDSB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58401 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58401 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58401 InChIKey INAPMGSXUVUWAF-PTQMNWPWSA-L Marvin 26.1 7 2026-09-18 +58402 SMILE [O-]C(=O)[C@@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 +58402 InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 +58402 InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +58403 SMILE Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I C15H8I3O5 -1 Marvin 26.1 7 2026-09-18 +58403 InChI InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1 C15H8I3O5 -1 Marvin 26.1 7 2026-09-18 +58403 InChIKey UZLGNJCPGBOQIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58405 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +58405 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +58405 InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-18 +58406 SMILE [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +58406 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +58406 InChIKey OIUJHGOLFKDBSU-HTQZYQBOSA-M Marvin 26.1 7 2026-09-18 +58407 SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2O1 C22H20O11 -2 Marvin 26.1 7 2026-09-18 +58407 InChI InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-2/t15-,18-,20+,21-,22+/m1/s1 C22H20O11 -2 Marvin 26.1 7 2026-09-18 +58407 InChIKey KOMUHHCFAXYRPO-DGHBBABESA-L Marvin 26.1 7 2026-09-18 +58408 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +58408 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8-,9+,11-/m1/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +58408 InChIKey MIFYHUACUWQUKT-GPUHXXMPSA-L Marvin 26.1 7 2026-09-18 +58409 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58409 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58409 InChIKey HXXFSFRBOHSIMQ-RWOPYEJCSA-L Marvin 26.1 7 2026-09-18 +58410 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 +58410 InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 +58410 InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +58411 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 +58411 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 +58411 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-18 +58412 SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +58412 InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +58412 InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58413 SMILE C[NH+]1CCC[C@@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +58413 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +58413 InChIKey ATRCOGLZUCICIV-SECBINFHSA-O Marvin 26.1 7 2026-09-18 +58414 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +58414 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +58414 InChIKey MMWCIQZXVOZEGG-MLQGYMEPSA-H Marvin 26.1 7 2026-09-18 +58415 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +58415 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +58415 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 +58416 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H75MgN4O5 3 Marvin 26.1 7 2026-09-18 +58416 InChI InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51,57,61H,1,14-25,27H2,2-12H3;/q;+2/p+1/b34-26+,42-28-,43-29-,47-30-,52-50-;/t32-,33-,37+,41+,51?;/m1./s1 C55H75MgN4O5 3 Marvin 26.1 7 2026-09-18 +58416 InChIKey CMPSPTGFSNNUFK-JLPYUTONSA-O Marvin 26.1 7 2026-09-18 +58419 SMILE OC1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58419 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58419 InChIKey PMMYEEVYMWASQN-BKLSDQPFSA-N Marvin 26.1 7 2026-09-18 +58420 SMILE CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 +58420 InChI InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 +58420 InChIKey BUZNWVREDOAOGD-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 +58421 SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C9H15N4O9P -2 Marvin 26.1 7 2026-09-18 +58421 InChI InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1 C9H15N4O9P -2 Marvin 26.1 7 2026-09-18 +58421 InChIKey RQRINYISXYAZKL-RPDRRWSUSA-L Marvin 26.1 7 2026-09-18 +58425 SMILE [O-]C(=O)CC1=CCC(=O)O1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +58425 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +58425 InChIKey ZPEHSARSWGDCEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58429 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +58429 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +58429 InChIKey LABSPYBHMPDTEL-LIZSDCNHSA-L Marvin 26.1 7 2026-09-18 +58430 SMILE C[C@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +58430 InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +58430 InChIKey QWNJCCLFGYAGRK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +58431 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +58431 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 +58431 InChIKey ZNJFBWYDHIGLCU-HWKXXFMVSA-M Marvin 26.1 7 2026-09-18 +58432 SMILE [NH3+]CCc1c[nH+]c[nH]1 C5H11N3 2 Marvin 26.1 7 2026-09-18 +58432 InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2 C5H11N3 2 Marvin 26.1 7 2026-09-18 +58432 InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58433 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58433 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58433 InChIKey INAPMGSXUVUWAF-UOTPTPDRSA-L Marvin 26.1 7 2026-09-18 +58434 SMILE O\C(\C=C/C([O-])=O)=C\C=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 +58434 InChI InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+ C6H5O4 -1 Marvin 26.1 7 2026-09-18 +58434 InChIKey NJOJKLHNRGFVOS-REDYYMJGSA-M Marvin 26.1 7 2026-09-18 +58435 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +58435 InChI InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +58435 InChIKey QOUSHGMTBIIAHR-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 +58437 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +58437 InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +58437 InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-18 +58438 SMILE Cc1c(CC([O-])=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 +58438 InChI InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 +58438 InChIKey QNGQHEBFAUOYHC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58440 SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +58440 InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +58440 InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58441 SMILE CCC[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +58441 InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +58441 InChIKey SNDPXSYFESPGGJ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58442 SMILE [O-]C(=O)c1cc2c([nH]1)-c1c(cc(nc1C(=O)C2=O)C([O-])=O)C([O-])=O C14H3N2O8 -3 Marvin 26.1 7 2026-09-18 +58442 InChI InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H3N2O8 -3 Marvin 26.1 7 2026-09-18 +58442 InChIKey MMXZSJMASHPLLR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58443 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 +58443 InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 +58443 InChIKey NAQGHJTUZRHGAC-ZZZDFHIKSA-J Marvin 26.1 7 2026-09-18 +58444 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-18 +58444 InChI InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C9H18O11P -1 Marvin 26.1 7 2026-09-18 +58444 InChIKey BMVUIWJCUQSHLZ-UJGXJMNGSA-M Marvin 26.1 7 2026-09-18 +58445 SMILE Cn1cncc1C[C@H](N=C([O-])CC[NH3+])C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 +58445 InChI InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 +58445 InChIKey MYYIAHXIVFADCU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +58446 SMILE O[C@H]1CC[NH+]2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +58446 InChI InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +58446 InChIKey JVYKIBAJVKEZSQ-RKQHYHRCSA-O Marvin 26.1 7 2026-09-18 +58447 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +58447 InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +58447 InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 +58448 SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +58448 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +58448 InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +58450 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +58450 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +58450 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +58451 SMILE Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 +58451 InChI InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 +58451 InChIKey ZMJGSOSNSPKHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58452 SMILE [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-18 +58452 InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C4H8NO7P -2 Marvin 26.1 7 2026-09-18 +58452 InChIKey FKHAKIJOKDGEII-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 +58453 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 +58453 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 +58453 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +58454 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +58454 InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +58454 InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58455 SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +58455 InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +58455 InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58456 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +58458 SMILE C[C@@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +58458 InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +58458 InChIKey QWNJCCLFGYAGRK-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +58460 SMILE C\C=C(/C)C(=O)O[C@H]1CC[NH+]2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 C20H31N2O3 1 Marvin 26.1 7 2026-09-18 +58460 InChI InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1 C20H31N2O3 1 Marvin 26.1 7 2026-09-18 +58460 InChIKey UPVPJQNTGLTBPC-SJCLNHAISA-O Marvin 26.1 7 2026-09-18 +58461 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 +58461 InChI InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 +58461 InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-18 +58462 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +58462 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +58462 InChIKey DGGUVLXVLHAAGT-XINAWCOVSA-J Marvin 26.1 7 2026-09-18 +58463 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +58463 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +58463 InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-18 +58464 SMILE [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 C5H6O5P -1 Marvin 26.1 7 2026-09-18 +58466 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 +58466 InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 +58466 InChIKey HLDJGHAAKRKPAV-QDORLFPLSA-J Marvin 26.1 7 2026-09-18 +58467 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 +58467 InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 +58467 InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +58469 SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58469 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58469 InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-18 +58470 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +58470 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +58470 InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58471 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 +58471 InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-4/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 +58471 InChIKey SCJLWMXOOYZBTH-SDXZDYKGSA-J Marvin 26.1 7 2026-09-18 +58473 SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-18 +58473 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +58473 InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-18 +58474 SMILE [O-]C1=CC(=O)C=CC1=O C6H3O3 -1 Marvin 26.1 7 2026-09-18 +58474 InChI InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C6H3O3 -1 Marvin 26.1 7 2026-09-18 +58474 InChIKey GPLIMIJPIZGPIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58475 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 +58475 InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 +58475 InChIKey NOTGFIUVDGNKRI-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +58476 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +58476 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +58476 InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +58477 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 +58477 InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 +58477 InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +58479 SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +58479 InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +58479 InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58480 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +58480 InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3/t7-,9-/m0/s1 C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +58480 InChIKey QSYCTARXWYLMOF-CBAPKCEASA-K Marvin 26.1 7 2026-09-18 +58481 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +58481 InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +58481 InChIKey LVVKXRQZSRUVPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58482 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +58482 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +58482 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58483 SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 +58483 InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 +58483 InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +58484 SMILE O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O C6H10O8P -1 Marvin 26.1 7 2026-09-18 +58484 InChI InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C6H10O8P -1 Marvin 26.1 7 2026-09-18 +58484 InChIKey SXHMVNXROAUURW-FTYOSCRSSA-M Marvin 26.1 7 2026-09-18 +58485 SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +58485 InChI InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +58485 InChIKey MLIQIRKAHMVCDD-MMGCJVFTSA-O Marvin 26.1 7 2026-09-18 +58487 SMILE O[C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 +58487 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9-/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 +58487 InChIKey CUZKLRTTYZOCSD-CIUDSAMLSA-L Marvin 26.1 7 2026-09-18 +58488 SMILE O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 +58488 InChI InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 +58488 InChIKey QPIOQLJXMZWNFJ-LJASKYJCSA-L Marvin 26.1 7 2026-09-18 +58489 SMILE NC(=[NH2+])NCCCC(=O)C([O-])=O C6H11N3O3 0 Marvin 26.1 7 2026-09-18 +58489 InChI InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C6H11N3O3 0 Marvin 26.1 7 2026-09-18 +58489 InChIKey ARBHXJXXVVHMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58490 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 +58490 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 +58490 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-18 +58495 SMILE [O-]C(=N)[C@@H]1CCC[NH2+]1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 +58495 InChI InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 +58495 InChIKey VLJNHYLEOZPXFW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58496 SMILE CC(=O)N[C@H]([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 +58497 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 +58498 SMILE CC([O-])=NCCCC([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +58498 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +58498 InChIKey MBZWIPOSTWTKSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58499 SMILE C[C@@H]1CC=N[C@H]1C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 +58499 InChI InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m1/s1 C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 +58499 InChIKey ZFOMKMMPBOQKMC-KXUCPTDWSA-M Marvin 26.1 7 2026-09-18 +58501 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C([O-])=O C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 +58501 InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m1/s1 C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 +58501 InChIKey HSHGZXNAXBPPDL-HZGVNTEJSA-M Marvin 26.1 7 2026-09-18 +58502 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 +58502 InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 +58502 InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-18 +58503 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 +58503 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 +58503 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 +58504 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 +58504 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 +58504 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 +58506 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 +58506 InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/p-6/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 +58506 InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-H Marvin 26.1 7 2026-09-18 +58507 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 +58507 InChI InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 +58507 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-I Marvin 26.1 7 2026-09-18 +58511 SMILE C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +58511 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +58511 InChIKey NPYQJIHHTGFBLN-STHAYSLISA-L Marvin 26.1 7 2026-09-18 +58514 SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +58514 InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +58514 InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +58515 SMILE CC1=[NH+]CC[C@H](N1)C([O-])=O C6H10N2O2 0 Marvin 26.1 7 2026-09-18 +58515 InChI InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C6H10N2O2 0 Marvin 26.1 7 2026-09-18 +58515 InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58516 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +58516 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +58516 InChIKey YMJBYRVFGYXULK-QZABAPFNSA-M Marvin 26.1 7 2026-09-18 +58517 SMILE [O-]C(=O)C1=NCCSC1 C5H6NO2S -1 Marvin 26.1 7 2026-09-18 +58517 InChI InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2S -1 Marvin 26.1 7 2026-09-18 +58517 InChIKey HRXJCQXGAHSUJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58519 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +58519 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +58519 InChIKey CIZCKPNGZPENDV-RUCZCKOISA-H Marvin 26.1 7 2026-09-18 +58520 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCC=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +58520 InChI InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +58520 InChIKey XTOKIEIBKARFSZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +58521 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +58523 SMILE C[C@H]([NH3+])CC(=O)CC([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +58523 InChI InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +58523 InChIKey FAASBXNEOGMQHS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58524 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 +58524 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +58524 InChIKey JLJLRLWOEMWYQK-OBDJNFEBSA-M Marvin 26.1 7 2026-09-18 +58525 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +58525 InChI InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +58525 InChIKey BLKFNHOCHNCLII-GHVQHMAVSA-J Marvin 26.1 7 2026-09-18 +58526 SMILE C[C@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 +58526 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +58526 InChIKey OXFPYCSNYOFUCH-KQBHUUJHSA-M Marvin 26.1 7 2026-09-18 +58527 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C11H13NO6 0 Marvin 26.1 7 2026-09-18 +58527 InChI InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C11H13NO6 0 Marvin 26.1 7 2026-09-18 +58527 InChIKey PUEDDPCUCPRQNY-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-18 +58528 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58528 InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58528 InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +58529 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 +58529 InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 +58529 InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 +58530 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-18 +58530 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-18 +58530 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-18 +58531 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +58531 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +58531 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +58532 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C(\C=C(/N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49N4O16 -7 Marvin 26.1 7 2026-09-18 +58532 InChI InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C44H49N4O16 -7 Marvin 26.1 7 2026-09-18 +58532 InChIKey NWRSYSRVTYBWJV-WFECKALKSA-G Marvin 26.1 7 2026-09-18 +58533 SMILE CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +58533 InChI InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +58533 InChIKey JTFITTQBRJDSTL-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 +58534 SMILE O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O C6H10O9P -2 Marvin 26.1 7 2026-09-18 +58535 SMILE CC(O)=NCCCC[NH2+]CCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 +58535 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 +58535 InChIKey FONIWJIDLJEJTL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58537 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 +58537 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 +58537 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +58538 SMILE O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-18 +58538 InChI InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C4H4O8P -3 Marvin 26.1 7 2026-09-18 +58538 InChIKey MZJFVXDTNBHTKZ-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +58539 SMILE OC[C@H](O)C1OC(=O)C(=O)C1=O C6H6O6 0 Marvin 26.1 7 2026-09-18 +58539 InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5?/m0/s1 C6H6O6 0 Marvin 26.1 7 2026-09-18 +58539 InChIKey SBJKKFFYIZUCET-SZSCBOSDSA-N Marvin 26.1 7 2026-09-18 +58540 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 +58540 InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 +58540 InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-18 +58541 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 +58541 InChI InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 +58541 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +58542 SMILE OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58542 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58542 InChIKey UZYFNQCWJLIAKE-ZMIZWQJLSA-L Marvin 26.1 7 2026-09-18 +58543 SMILE CCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +58543 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +58543 InChIKey XEMIVMKTVGRFTD-REDSNERGSA-I Marvin 26.1 7 2026-09-18 +58544 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +58544 InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +58544 InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58546 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 +58546 InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +58546 InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-18 +58547 SMILE ON[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +58547 InChI InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +58547 InChIKey CNIUEVQJABPUIJ-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +58548 SMILE CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +58548 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +58548 InChIKey CNSJRYUMVMWNMC-RITPCOANSA-L Marvin 26.1 7 2026-09-18 +58549 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-18 +58549 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-18 +58549 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-18 +58550 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-18 +58550 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-18 +58550 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58552 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-18 +58552 InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-18 +58552 InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-18 +58553 SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58553 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58553 InChIKey JCAIWDXKLCEQEO-PGHZQYBFSA-K Marvin 26.1 7 2026-09-18 +58555 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 +58555 InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-3 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 +58555 InChIKey AJFWMDFTVVFMHY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58556 SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-18 +58556 InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-18 +58556 InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +58557 SMILE CC([O-])=N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +58557 InChI InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-3/t5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +58557 InChIKey QDSLHWJDSQGPEE-WCTZXXKLSA-K Marvin 26.1 7 2026-09-18 +58558 SMILE CC(C)C[C@H](N=C([O-])OCc1ccccc1)C([O-])=O C14H17NO4 -2 Marvin 26.1 7 2026-09-18 +58558 InChI InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-2/t12-/m0/s1 C14H17NO4 -2 Marvin 26.1 7 2026-09-18 +58558 InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 +58561 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 +58561 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 +58561 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-18 +58562 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +58562 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 +58562 InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +58563 SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +58563 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +58563 InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +58565 SMILE [O-]C(=O)Cc1[nH+]c[nH]c1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +58565 InChI InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +58565 InChIKey YHUKSLQXRSAEOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58566 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +58566 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +58566 InChIKey VJDOAZKNBQCAGE-UOWFLXDJSA-L Marvin 26.1 7 2026-09-18 +58567 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +58567 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +58567 InChIKey CJDRUOGAGYHKKD-HEFSZTOGSA-O Marvin 26.1 7 2026-09-18 +58570 SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +58570 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +58570 InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +58571 SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +58571 InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +58571 InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58572 SMILE CC(C)[C@@H](N=C([O-])[C@H](CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 +58572 InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9-,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 +58572 InChIKey BYEIJZFKOAXBBV-ATZCPNFKSA-K Marvin 26.1 7 2026-09-18 +58573 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +58573 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +58573 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58574 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCO C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58574 InChI InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58574 InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +58575 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 +58575 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 +58575 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +58579 SMILE OC[C@@]1(OP([O-])([O-])=O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58579 InChI InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58579 InChIKey YXWOAJXNVLXPMU-ZXXMMSQZSA-J Marvin 26.1 7 2026-09-18 +58581 SMILE CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 +58581 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 +58581 InChIKey IGCZFSMEIXUSJY-FKUSVXTQSA-G Marvin 26.1 7 2026-09-18 +58583 SMILE CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +58583 InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +58583 InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +58584 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-18 +58584 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-18 +58584 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-18 +58585 SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +58585 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +58585 InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 +58586 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 +58586 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 +58586 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58587 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 +58587 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 +58587 InChIKey VNCQCPQAMDQEBY-YTJHIPEWSA-L Marvin 26.1 7 2026-09-18 +58589 SMILE Cc1ncc(COP([O-])([O-])=O)c(CO)c1O C8H10NO6P -2 Marvin 26.1 7 2026-09-18 +58589 InChI InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C8H10NO6P -2 Marvin 26.1 7 2026-09-18 +58589 InChIKey WHOMFKWHIQZTHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58590 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O C19H21O6 -1 Marvin 26.1 7 2026-09-18 +58590 InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 +58590 InChIKey IXORZMNAPKEEDV-OBDJNFEBSA-M Marvin 26.1 7 2026-09-18 +58591 SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 +58591 InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 +58591 InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +58593 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 +58593 InChI InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 +58593 InChIKey FTDHDKPUHBLBTL-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 +58594 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-18 +58594 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-18 +58594 InChIKey WZRRJZYYGOOHRC-UQJCXHNCSA-M Marvin 26.1 7 2026-09-18 +58595 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +58595 InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +58595 InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +58596 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 +58596 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 +58596 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-18 +58599 SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 +58599 InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 +58599 InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58600 SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-18 +58600 InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 +58600 InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58601 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58601 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58601 InChIKey HXXFSFRBOHSIMQ-VFUOTHLCSA-L Marvin 26.1 7 2026-09-18 +58603 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 +58603 InChI InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 +58603 InChIKey KVJWZTLXIROHIL-QDORLFPLSA-H Marvin 26.1 7 2026-09-18 +58605 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +58605 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +58605 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-18 +58608 SMILE [O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H5O8P -2 Marvin 26.1 7 2026-09-18 +58609 SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 +58609 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +58609 InChIKey BOWUOGIPSRVRSJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +58611 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 C17H28NO3 1 Marvin 26.1 7 2026-09-18 +58611 InChI InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 +58611 InChIKey LGXDICLRWHYEIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58612 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +58612 InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +58612 InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58613 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +58613 InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +58613 InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-18 +58614 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 +58614 InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 +58614 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 +58619 SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 +58621 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 +58621 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 +58621 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-18 +58622 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58622 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58622 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-18 +58627 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 +58627 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 +58627 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-18 +58628 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +58628 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +58628 InChIKey UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-18 +58629 SMILE [NH3+][C@@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +58629 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +58629 InChIKey BYHJHXPTQMMKCA-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +58630 SMILE CNc1ccccc1C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +58630 InChI InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +58630 InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 +58631 SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +58631 InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +58631 InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +58632 SMILE [Mg++].COC(=O)C1C([O-])=C2C(C)=C3\C=C4/N\C(=C/C5=[NH+]/C(=C\C6=N/C(/C(CCC([O-])=O)=C6C)=C1\C2=[NH+]3)/C(C)=C5C=C)C(C)=C4C=C C35H32MgN4O5 2 Marvin 26.1 7 2026-09-18 +58632 InChI InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31,37,42H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-; C35H32MgN4O5 2 Marvin 26.1 7 2026-09-18 +58632 InChIKey BEDUNPOBPZAZEH-OVIFBKGPSA-N Marvin 26.1 7 2026-09-18 +58633 SMILE [NH3+][C@H]1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +58633 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 +58633 InChIKey QJPWUUJVYOJNMH-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +58635 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58635 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58635 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 +58638 SMILE O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)cc3OC(C(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)=Cc23)=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C39H37O21 -1 Marvin 26.1 7 2026-09-18 +58638 InChI InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C39H37O21 -1 Marvin 26.1 7 2026-09-18 +58638 InChIKey HWGACSBPJIKSNP-KMKFZPLVSA-M Marvin 26.1 7 2026-09-18 +58639 SMILE OC1(NC([O-])=NC1=[NH+]C([O-])=N)C([O-])=O C5H4N4O5 -2 Marvin 26.1 7 2026-09-18 +58639 InChI InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-2 C5H4N4O5 -2 Marvin 26.1 7 2026-09-18 +58639 InChIKey WHKYNCPIXMNTRQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58640 SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(C(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)=Cc23)=C2C=CC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O18 0 Marvin 26.1 7 2026-09-18 +58640 InChI InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 +58640 InChIKey MLLMLJXCGLXOIJ-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 +58641 SMILE C[NH+](C)CCOP([O-])([O-])=O C4H11NO4P -1 Marvin 26.1 7 2026-09-18 +58641 InChI InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C4H11NO4P -1 Marvin 26.1 7 2026-09-18 +58641 InChIKey BLHVJAAEHMLMOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58642 SMILE Oc1cccc(\C=C\C([O-])=O)c1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +58642 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 +58642 InChIKey SIUKXCMDYPYCLH-SNAWJCMRSA-M Marvin 26.1 7 2026-09-18 +58644 SMILE NC(=[NH2+])NCCCCN=C(O)C=Cc1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 +58644 InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 +58644 InChIKey AKIHYQWCLCDMMI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58645 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +58645 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +58645 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-18 +58647 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C9H16N4O4 0 Marvin 26.1 7 2026-09-18 +58647 InChI InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1 C9H16N4O4 0 Marvin 26.1 7 2026-09-18 +58647 InChIKey MPNWPLYZGCKKFY-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 +58652 SMILE [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 +58652 InChI InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 +58652 InChIKey ZGZSALVJNJADDS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58655 SMILE C[C@@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +58655 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +58655 InChIKey QCHPKSFMDHPSNR-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +58658 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +58658 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +58658 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-18 +58659 SMILE CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +58659 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +58659 InChIKey RGJSGXNKRWWCOQ-QMEIEYGNSA-M Marvin 26.1 7 2026-09-18 +58660 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +58660 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +58660 InChIKey CGPHZDRCVSLMCF-RDKQLNKOSA-K Marvin 26.1 7 2026-09-18 +58661 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 +58661 InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 +58661 InChIKey LZMSXDHGHZKXJD-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +58665 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31 -1 Marvin 26.1 7 2026-09-18 +58668 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +58668 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26+/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +58668 InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-H Marvin 26.1 7 2026-09-18 +58672 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +58672 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +58672 InChIKey OYIFNHCXNCRBQI-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +58673 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 +58673 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 +58673 InChIKey OCOLIMYIUOUURJ-TYASJMOZSA-K Marvin 26.1 7 2026-09-18 +58674 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58674 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58674 InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 +58675 SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +58675 InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +58675 InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 +58677 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +58677 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +58677 InChIKey MNYDLIUNNOCPHG-FJWDCHQMSA-I Marvin 26.1 7 2026-09-18 +58679 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 +58679 InChI InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 +58679 InChIKey SRISWFJLVRCABV-HUXZXPIYSA-O Marvin 26.1 7 2026-09-18 +58680 SMILE [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +58680 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +58680 InChIKey BZQFBWGGLXLEPQ-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +58681 SMILE [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H11NO7P -1 Marvin 26.1 7 2026-09-18 +58681 InChI InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C5H11NO7P -1 Marvin 26.1 7 2026-09-18 +58681 InChIKey SKCBPEVYGOQGJN-TXICZTDVSA-M Marvin 26.1 7 2026-09-18 +58682 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 +58682 InChI InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 +58682 InChIKey UMLOUOBDBGOHHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58684 SMILE O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +58684 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +58684 InChIKey UQYFTKWTXJZWBK-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 +58685 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 +58685 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 +58685 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +58687 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 +58687 InChI InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31?/m0/s1 C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 +58687 InChIKey NSFSLUUZQIAOOX-NEUGORDISA-M Marvin 26.1 7 2026-09-18 +58689 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 +58689 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 +58689 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-18 +58690 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-18 +58690 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-18 +58690 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-18 +58692 SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 +58692 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-18 +58692 InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-18 +58693 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC([O-])=O)C2=O)C([O-])=O C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 +58693 InChI InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-3/t11-,14-/m1/s1 C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 +58693 InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 +58694 SMILE O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58694 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +58694 InChIKey RNBGYGVWRKECFJ-OEXCPVAWSA-J Marvin 26.1 7 2026-09-18 +58695 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58695 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58695 InChIKey BGWGXPAPYGQALX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-18 +58696 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 +58696 InChI InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 +58696 InChIKey RROPNRTUMVVUED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58697 SMILE C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +58697 InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +58697 InChIKey PCEJMSIIDXUDSN-IUYQGCFVSA-O Marvin 26.1 7 2026-09-18 +58698 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 +58698 InChI InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1 C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 +58698 InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-L Marvin 26.1 7 2026-09-18 +58700 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 +58700 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 +58700 InChIKey HEPUIGACZYVUCD-YZRQSVRMSA-N Marvin 26.1 7 2026-09-18 +58702 SMILE [O-]C(=O)C(=C)OP([O-])([O-])=O C3H2O6P -3 Marvin 26.1 7 2026-09-18 +58702 InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C3H2O6P -3 Marvin 26.1 7 2026-09-18 +58702 InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58703 SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-18 +58703 InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H10N5O 1 Marvin 26.1 7 2026-09-18 +58703 InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58704 SMILE NCCC[NH2+]CCC[NH2+]CCC[NH3+] C9H27N4 3 Marvin 26.1 7 2026-09-18 +58704 InChI InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+3 C9H27N4 3 Marvin 26.1 7 2026-09-18 +58704 InChIKey ZAXCZCOUDLENMH-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +58705 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +58705 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11-/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +58705 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-L Marvin 26.1 7 2026-09-18 +58708 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 +58708 InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 +58708 InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-18 +58709 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 +58709 InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 +58709 InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-18 +58710 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 +58710 InChI InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 +58710 InChIKey URJZIQLTPCJVMW-QNSCKLTRSA-K Marvin 26.1 7 2026-09-18 +58712 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1OP([O-])([O-])=O C12H20N2O15P2 -2 Marvin 26.1 7 2026-09-18 +58713 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +58713 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +58713 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +58714 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]3O)[C@H]([NH2+][*])[C@H]2O[*])[C@H](O)[C@H]1O C17H31N3O18P2 0 Marvin 26.1 7 2026-09-18 +58715 SMILE C[C@H](CC([O-])=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H33O4 -1 Marvin 26.1 7 2026-09-18 +58715 InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-18 +58715 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-18 +58716 SMILE CCc1c(C)c(C=O)[nH]c1Cc1[nH]c2\C(C(C(=O)OC)C(=O)c2c1C)=C1/[NH+]=C(/C=C2\N=C([O-])C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H37N4O7 -1 Marvin 26.1 7 2026-09-18 +58716 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/p-1/b23-12-,31-29-/t17-,21-,30?/m0/s1 C35H37N4O7 -1 Marvin 26.1 7 2026-09-18 +58716 InChIKey ZDEZVOKVUGXDCZ-YGNJKYSHSA-M Marvin 26.1 7 2026-09-18 +58717 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +58718 SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 +58720 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +58720 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +58720 InChIKey AEMOLEFTQBMNLQ-AQKNRBDQSA-M Marvin 26.1 7 2026-09-18 +58721 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +58721 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +58721 InChIKey NMEMTQKUEVNSPV-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 +58722 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +58722 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11?/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +58722 InChIKey NMEMTQKUEVNSPV-MKFCKLDKSA-J Marvin 26.1 7 2026-09-18 +58723 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +58723 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +58723 InChIKey MSWZFWKMSRAUBD-IVMDWMLBSA-O Marvin 26.1 7 2026-09-18 +58724 SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +58724 InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +58724 InChIKey LXRUAYBIUSUULX-HRFVKAFMSA-M Marvin 26.1 7 2026-09-18 +58725 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +58725 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +58725 InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 +58726 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-18 +58726 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-18 +58726 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +58727 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +58727 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +58727 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +58728 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +58728 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +58728 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +58729 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 +58729 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 +58729 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +58730 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +58730 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +58730 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +58731 SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-18 +58731 InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-18 +58731 InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +58732 SMILE [NH3+]CCC\C=[NH+]\CCC[NH3+] C7H20N3 3 Marvin 26.1 7 2026-09-18 +58732 InChI InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C7H20N3 3 Marvin 26.1 7 2026-09-18 +58732 InChIKey YAVLYBVKPXLZEQ-UXBLZVDNSA-Q Marvin 26.1 7 2026-09-18 +58733 SMILE [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-18 +58733 InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-18 +58733 InChIKey RCCMXKJGURLWPB-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +58734 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 +58734 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 +58734 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M Marvin 26.1 7 2026-09-18 +58735 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58735 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +58735 InChIKey NBSCHQHZLSJFNQ-QTVWNMPRSA-L Marvin 26.1 7 2026-09-18 +58736 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +58736 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +58736 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +58737 SMILE C[C@@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +58737 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +58737 InChIKey CSRZVBCXQYEYKY-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +58738 SMILE O[C@@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +58738 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +58738 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +58742 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 +58742 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 +58742 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-18 +58743 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 +58743 InChI InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 +58743 InChIKey HSGTVFFMFUJNOZ-NFFVJZDFSA-L Marvin 26.1 7 2026-09-18 +58744 SMILE Oc1ccc(CCC([O-])=O)cc1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +58744 InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +58744 InChIKey DZAUWHJDUNRCTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58745 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +58745 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +58745 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-18 +58746 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +58746 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +58746 InChIKey GZLIMKLKXDFTJR-ZVWGYSLJSA-H Marvin 26.1 7 2026-09-18 +58747 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +58747 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +58747 InChIKey CTPQAXVNYGZUAJ-UOTPTPDRSA-D Marvin 26.1 7 2026-09-18 +58748 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +58748 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +58748 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +58749 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +58749 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +58749 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +58750 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-18 +58750 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-18 +58750 InChIKey ITZYGDKGRKKBSN-RXDNHGQQSA-M Marvin 26.1 7 2026-09-18 +58752 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +58752 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +58752 InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-I Marvin 26.1 7 2026-09-18 +58753 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 +58753 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 +58753 InChIKey CUNFRFHBHMFVPH-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 +58754 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 +58754 InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 +58754 InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 2026-09-18 +58756 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58756 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58756 InChIKey OINNEUNVOZHBOX-QIRCYJPOSA-K Marvin 26.1 7 2026-09-18 +58757 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +58757 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +58757 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 +58758 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 +58758 InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 +58758 InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +58759 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 +58759 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 +58759 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-18 +58761 SMILE [NH3+]CC[C@H]([NH3+])C([O-])=O C4H11N2O2 1 Marvin 26.1 7 2026-09-18 +58761 InChI InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1 C4H11N2O2 1 Marvin 26.1 7 2026-09-18 +58761 InChIKey OGNSCSPNOLGXSM-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +58762 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +58762 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +58762 InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +58763 SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-18 +58763 InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-18 +58763 InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +58764 SMILE O[C@H]1C=CC=C([C@@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +58764 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +58764 InChIKey INCSWYKICIYAHB-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +58765 SMILE CC(O)=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 +58765 InChI InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 +58765 InChIKey WMQMIOYQXNRROC-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +58766 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-18 +58766 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-18 +58766 InChIKey ZCZXOHUILRHRQJ-PWNYCUMCSA-K Marvin 26.1 7 2026-09-18 +58767 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +58767 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +58767 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +58768 SMILE CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 +58768 InChI InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1 C8H9O4 -1 Marvin 26.1 7 2026-09-18 +58768 InChIKey KWQSYZVAOWYCNP-POYBYMJQSA-M Marvin 26.1 7 2026-09-18 +58769 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +58769 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +58769 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +58770 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +58770 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +58770 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 +58771 SMILE [O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +58771 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +58771 InChIKey DHCUIDTZCMREHG-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +58772 SMILE C[S@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +58772 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +58772 InChIKey QEFRNWWLZKMPFJ-MFXDVPHUSA-N Marvin 26.1 7 2026-09-18 +58773 SMILE C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +58773 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +58773 InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N Marvin 26.1 7 2026-09-18 +58774 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +58774 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +58774 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-18 +58775 SMILE [O-]C(=O)CC([O-])=NC([O-])=N C4H3N2O4 -3 Marvin 26.1 7 2026-09-18 +58775 InChI InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-3 C4H3N2O4 -3 Marvin 26.1 7 2026-09-18 +58775 InChIKey UCUUMUFWVSUBOL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +58776 SMILE [O-]C(=O)CCC(C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +58776 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +58776 InChIKey NMUKFRCHLYPKSR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58778 SMILE [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 +58778 InChI InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 +58778 InChIKey UMYDVEVERVKIFT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58779 SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 +58779 InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 +58779 InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 +58780 SMILE Oc1ccc(C([O-])=O)c(O)n1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 +58780 InChI InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 +58780 InChIKey IGCZQNUHGOYVJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58781 SMILE CC(=O)C1=C([O-])C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O C18H17O7 -1 Marvin 26.1 7 2026-09-18 +58781 InChI InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1 C18H17O7 -1 Marvin 26.1 7 2026-09-18 +58781 InChIKey AMFXPHNKTUIKLV-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 +58782 SMILE [O-]C(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +58782 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +58782 InChIKey VJNCICVKUHKIIV-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +58783 SMILE CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +58784 SMILE CCCCCCCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58784 InChI InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t25?,26-,29?,30-,31-,32+,36-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58784 InChIKey NOYKDOHWNYIPQD-MYAUCQMWSA-I Marvin 26.1 7 2026-09-18 +58786 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +58786 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +58786 InChIKey VYSXESTVCZRDBA-LNGKRSAJSA-H Marvin 26.1 7 2026-09-18 +58787 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58787 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58787 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 +58790 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +58790 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +58790 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58792 SMILE [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +58792 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +58792 InChIKey OKLGKGPAZUNROU-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +58793 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O C17H18O12 -2 Marvin 26.1 7 2026-09-18 +58793 InChI InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 C17H18O12 -2 Marvin 26.1 7 2026-09-18 +58793 InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-L Marvin 26.1 7 2026-09-18 +58794 SMILE [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 +58794 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C11H6O5 -2 Marvin 26.1 7 2026-09-18 +58794 InChIKey APKXMKWCGDBYNV-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 +58796 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-18 +58796 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-18 +58796 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 +58797 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +58797 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +58797 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +58798 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +58798 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +58798 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58799 SMILE CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-18 +58799 InChI InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-18 +58799 InChIKey AMDDRMIFTJHJGD-RITPCOANSA-M Marvin 26.1 7 2026-09-18 +58800 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +58800 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +58800 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +58801 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC(O)CC=C1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58801 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58801 InChIKey QDXKTBIXZUTNGC-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 +58802 SMILE [NH3+]CCCC(=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58802 InChI InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-18 +58802 InChIKey BWHGMFYTDQEALD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +58803 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H35O5 -1 Marvin 26.1 7 2026-09-18 +58803 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 +58803 InChIKey ZZUMXQCSMJCDDC-DFQOQHGMSA-M Marvin 26.1 7 2026-09-18 +58804 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H33O4 -1 Marvin 26.1 7 2026-09-18 +58804 InChI InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H33O4 -1 Marvin 26.1 7 2026-09-18 +58804 InChIKey DJVAMCYXFUWMLS-QUPGBHKMSA-M Marvin 26.1 7 2026-09-18 +58805 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 +58805 InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 +58805 InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-18 +58808 SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-18 +58808 InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-18 +58808 InChIKey JKUSPYUETNXNRO-JWBDLDPOSA-M Marvin 26.1 7 2026-09-18 +58809 SMILE C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H41O7S -1 Marvin 26.1 7 2026-09-18 +58809 InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H41O7S -1 Marvin 26.1 7 2026-09-18 +58809 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M Marvin 26.1 7 2026-09-18 +58810 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +58810 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +58810 InChIKey YTGXPYMXYISPEB-SIQRDODDSA-I Marvin 26.1 7 2026-09-18 +58811 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58811 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +58811 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +58815 SMILE CSCCCC(=O)C([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-18 +58815 InChI InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-18 +58815 InChIKey MPJMAJLPWRBNBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58816 SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 +58816 InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 +58816 InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58817 SMILE CSCCCC(O)(CC([O-])=O)C([O-])=O C8H12O5S -2 Marvin 26.1 7 2026-09-18 +58817 InChI InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 C8H12O5S -2 Marvin 26.1 7 2026-09-18 +58817 InChIKey WLOKFRZXOVZGIN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58818 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-18 +58818 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-18 +58818 InChIKey XYCATPIYKOARSZ-OAIFWDMCSA-K Marvin 26.1 7 2026-09-18 +58819 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +58819 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +58819 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 +58821 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58821 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58821 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-18 +58822 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58822 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +58822 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-18 +58824 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-18 +58824 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-18 +58824 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58825 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +58825 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +58825 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +58826 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +58826 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +58826 InChIKey BRGMHAYQAZFZDJ-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 +58827 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/[NH+]=C(\C=C1/N2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 +58827 InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 +58827 InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G Marvin 26.1 7 2026-09-18 +58828 SMILE CSCCC(=O)C(=O)COP([O-])([O-])=O C6H9O6PS -2 Marvin 26.1 7 2026-09-18 +58828 InChI InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2 C6H9O6PS -2 Marvin 26.1 7 2026-09-18 +58828 InChIKey HKEAOVFNWRDVAJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58830 SMILE CC(=O)[C@@H](O)COP([O-])([O-])=O C4H7O6P -2 Marvin 26.1 7 2026-09-18 +58830 InChI InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1 C4H7O6P -2 Marvin 26.1 7 2026-09-18 +58830 InChIKey OKYHYXLCTGGOLM-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +58837 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-18 +58837 InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-18 +58837 InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-18 +58838 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 +58838 InChI InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 +58838 InChIKey DCAZOLWWPLSROK-DXHGDTBASA-K Marvin 26.1 7 2026-09-18 +58850 SMILE [NH3+][C@@H]([C@H](O)C([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +58850 InChI InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +58850 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 +58851 SMILE CC(C([O-])=O)C(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 +58851 InChI InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-18 +58851 InChIKey CXJNNMFPXAHDPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58852 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +58852 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +58852 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-18 +58853 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +58853 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +58853 InChIKey YNOXCRMFGMSKIJ-NFNCENRGSA-K Marvin 26.1 7 2026-09-18 +58854 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 +58854 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 +58854 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 +58855 SMILE [*]C[NH2+][*] CH4N 1 Marvin 26.1 7 2026-09-18 +58856 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +58858 SMILE CC(O)=NCCC[NH2+]CCCC=O C9H19N2O2 1 Marvin 26.1 7 2026-09-18 +58858 InChI InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 C9H19N2O2 1 Marvin 26.1 7 2026-09-18 +58858 InChIKey VYYITLJUFOHZTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58859 SMILE CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-18 +58859 InChI InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-18 +58859 InChIKey IFMHGOADXGYWMO-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +58860 SMILE [O-]P([O-])(=O)OCC(=O)C=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 +58860 InChI InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 +58860 InChIKey NZAAQWRNVFEKME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58861 SMILE CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H9O8P -2 Marvin 26.1 7 2026-09-18 +58861 InChI InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C6H9O8P -2 Marvin 26.1 7 2026-09-18 +58861 InChIKey XBUYIELOLLPBOC-PHDIDXHHSA-L Marvin 26.1 7 2026-09-18 +58862 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +58862 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +58862 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +58863 SMILE O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 +58863 InChI InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 +58863 InChIKey VEDWXCWBMDQNCV-SCFUHWHPSA-M Marvin 26.1 7 2026-09-18 +58864 SMILE OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C14H15O7 -1 Marvin 26.1 7 2026-09-18 +58864 InChI InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1 C14H15O7 -1 Marvin 26.1 7 2026-09-18 +58864 InChIKey XWPBBHHZDYSYMS-ZXRVKKJVSA-M Marvin 26.1 7 2026-09-18 +58865 SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 +58866 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 +58866 InChI InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 +58866 InChIKey NQEQTYPJSIEPHW-MNOVXSKESA-L Marvin 26.1 7 2026-09-18 +58868 SMILE CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-18 +58868 InChI InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-18 +58868 InChIKey JBJFMONKIKZMPK-INEUFUBQSA-M Marvin 26.1 7 2026-09-18 +58869 SMILE [NH3+]CCC[NH2+]CCCC=O C7H18N2O 2 Marvin 26.1 7 2026-09-18 +58869 InChI InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2 C7H18N2O 2 Marvin 26.1 7 2026-09-18 +58869 InChIKey JNZUMEMWAPJNLC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +58870 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +58870 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +58870 InChIKey PJTTXANTBQDXME-VJRJJCRKSA-L Marvin 26.1 7 2026-09-18 +58874 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +58874 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +58874 InChIKey XSOLDPYUICCHJX-QZEPYOAJSA-L Marvin 26.1 7 2026-09-18 +58875 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +58875 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +58875 InChIKey DGABKXLVXPYZII-SIBKNCMHSA-M Marvin 26.1 7 2026-09-18 +58876 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +58876 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +58876 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-18 +58877 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO8S -3 Marvin 26.1 7 2026-09-18 +58877 InChI InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-3/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H40NO8S -3 Marvin 26.1 7 2026-09-18 +58877 InChIKey GLYPHOJMMLQNJQ-GYPHWSFCSA-K Marvin 26.1 7 2026-09-18 +58878 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +58878 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +58878 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58879 SMILE CC(O)=NC(CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-18 +58879 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2 C7H12NO5P -2 Marvin 26.1 7 2026-09-18 +58879 InChIKey VZVQOWUYAAWBCP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58882 SMILE CP([O-])(=O)CCC([NH3+])C([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-18 +58882 InChI InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1 C5H11NO4P -1 Marvin 26.1 7 2026-09-18 +58882 InChIKey IAJOBQBIJHVGMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58884 SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +58884 InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +58884 InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-18 +58885 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +58885 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +58885 InChIKey HSCJRCZFDFQWRP-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 +58886 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 +58886 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 +58886 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-18 +58887 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 +58887 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 +58887 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-18 +58890 SMILE NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)NC(=[NH2+])N=C1O C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 +58890 InChI InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 +58890 InChIKey ACIVVGBVOVHFPQ-RPDRRWSUSA-M Marvin 26.1 7 2026-09-18 +58891 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-18 +58891 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-18 +58891 InChIKey ZULNQPCZALKHMF-LBZOJLJLSA-N Marvin 26.1 7 2026-09-18 +58892 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-18 +58892 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-18 +58892 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-18 +58893 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 +58893 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 +58893 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-18 +58894 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 +58894 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 +58894 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-18 +58896 SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +58897 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)c2ccccc2c1O C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +58897 InChI InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +58897 InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +58898 SMILE [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-18 +58898 InChI InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2 C7H12NO9P -2 Marvin 26.1 7 2026-09-18 +58898 InChIKey OABFYXXSGQYCAM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58899 SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +58901 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)ccc1O C16H16O11 -2 Marvin 26.1 7 2026-09-18 +58901 InChI InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C16H16O11 -2 Marvin 26.1 7 2026-09-18 +58901 InChIKey JZRAOXRUPYISEN-MOEPPVLCSA-L Marvin 26.1 7 2026-09-18 +58902 SMILE [NH3+][C@@H](CC([O-])=NO)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +58902 InChI InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +58902 InChIKey ZBYVTTSIVDYQSO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +58905 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S2 -3 Marvin 26.1 7 2026-09-18 +58905 InChI InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S2 -3 Marvin 26.1 7 2026-09-18 +58905 InChIKey QBOLVLBSUGJHGB-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +58906 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 +58906 InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 +58906 InChIKey JLVSPVFPBBFMBE-HXSWCURESA-O Marvin 26.1 7 2026-09-18 +58909 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-18 +58909 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-18 +58909 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-18 +58910 SMILE [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O C15H10I4NO7S -1 Marvin 26.1 7 2026-09-18 +58910 InChI InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1 C15H10I4NO7S -1 Marvin 26.1 7 2026-09-18 +58910 InChIKey QYXIJUZWSSQICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58912 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C36H41O25 -1 Marvin 26.1 7 2026-09-18 +58912 InChI InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1 C36H41O25 -1 Marvin 26.1 7 2026-09-18 +58912 InChIKey WTWWJFYJOBVFTF-KTEHMMPASA-M Marvin 26.1 7 2026-09-18 +58913 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H31O20 -1 Marvin 26.1 7 2026-09-18 +58913 InChI InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 C30H31O20 -1 Marvin 26.1 7 2026-09-18 +58913 InChIKey YHLZPXCREROAPG-YEQKKNNOSA-M Marvin 26.1 7 2026-09-18 +58915 SMILE C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +58915 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 +58915 InChIKey NUZLRKBHOBPTQV-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 +58916 SMILE [O-]C(=N)[C@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +58916 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +58916 InChIKey BRYCUMKDWMEGMK-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +58917 SMILE [O-]C(=O)[C@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +58917 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +58917 InChIKey JSSXHAMIXJGYCS-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +58918 SMILE [NH3+]CCC(O)=N C3H9N2O 1 Marvin 26.1 7 2026-09-18 +58918 InChI InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C3H9N2O 1 Marvin 26.1 7 2026-09-18 +58918 InChIKey RSDOASZYYCOXIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +58919 SMILE [O-]C(=N)[C@@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +58919 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +58919 InChIKey BRYCUMKDWMEGMK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58920 SMILE [O-]C(=O)[C@@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +58920 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +58920 InChIKey JSSXHAMIXJGYCS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +58921 SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +58922 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 +58922 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 +58922 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-18 +58924 SMILE C[C@@]1(CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 +58924 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +58924 InChIKey MXYATHGRPJZBNA-KRFUXDQASA-M Marvin 26.1 7 2026-09-18 +58925 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +58925 InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +58925 InChIKey SQFSKOYWJBQGKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58927 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(C[C@H]([NH3+])C([O-])=O)cnc12 C13H19N6O3 1 Marvin 26.1 7 2026-09-18 +58927 InChI InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m0/s1 C13H19N6O3 1 Marvin 26.1 7 2026-09-18 +58927 InChIKey LJJHXRRUVASJDX-WWQRDVDESA-O Marvin 26.1 7 2026-09-18 +58928 SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 +58928 InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 +58928 InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +58929 SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +58929 InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +58929 InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +58930 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O3 1 Marvin 26.1 7 2026-09-18 +58930 InChI InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1 C22H27N2O3 1 Marvin 26.1 7 2026-09-18 +58930 InChIKey AEXBRBWRPNGGEZ-FKBYEOEOSA-O Marvin 26.1 7 2026-09-18 +58933 SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 +58933 InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +58933 InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58934 SMILE CC([NH2+]C(C)C([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +58934 InChI InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +58934 InChIKey FIOHTMQGSFVHEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58937 SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-18 +58937 InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-18 +58937 InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58938 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 +58938 InChI InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-2 C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 +58938 InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +58939 SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 +58939 InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 +58939 InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +58950 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +58951 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +58968 SMILE CCCCCC(O)\C=C\C=O C9H16O2 0 Marvin 26.1 7 2026-09-18 +58968 InChI InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ C9H16O2 0 Marvin 26.1 7 2026-09-18 +58968 InChIKey JVJFIQYAHPMBBX-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 +58972 SMILE CCCCCC(=O)\C=C\C=O C9H14O2 0 Marvin 26.1 7 2026-09-18 +58972 InChI InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+ C9H14O2 0 Marvin 26.1 7 2026-09-18 +58972 InChIKey SEPPVOUBHWNCAW-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 +589779 SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-18 +589779 InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-18 +589779 InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +59002 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO3 -2 Marvin 26.1 7 2026-09-18 +59002 InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-2/b7-6-,10-9-,13-12-,16-15- C22H33NO3 -2 Marvin 26.1 7 2026-09-18 +59002 InChIKey YLEARPUNMCCKMP-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 +59015 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C22H24O11 0 Marvin 26.1 7 2026-09-18 +59015 InChI InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 C22H24O11 0 Marvin 26.1 7 2026-09-18 +59015 InChIKey ADSYMQORONDIDD-ZJHVPRRPSA-N Marvin 26.1 7 2026-09-18 +59047 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C36H62NO21 -1 Marvin 26.1 7 2026-09-18 +59047 InChI InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)57-31-21(37-17(3)40)33(51-12-10-8-6-5-7-9-11-20(41)50-4)55-19(14-39)30(31)56-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/p-1/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 C36H62NO21 -1 Marvin 26.1 7 2026-09-18 +59047 InChIKey GYEHUDFSLYCYMM-VQIHNLMTSA-M Marvin 26.1 7 2026-09-18 +59080 SMILE 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C86H143N4O67 1 Marvin 26.1 7 2026-09-18 +59087 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C50H83N4O37 1 Marvin 26.1 7 2026-09-18 +59128 SMILE COc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +59128 InChI InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +59128 InChIKey ILUJQPXNXACGAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +59193 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12 C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +59193 InChI InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +59193 InChIKey LKYWXXAVLLVJAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +59194 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 +59194 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 +59194 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +59198 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 +59198 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 +59198 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +59338 SMILE C[NH3+] CH6N 1 Marvin 26.1 7 2026-09-18 +59338 InChI InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 CH6N 1 Marvin 26.1 7 2026-09-18 +59338 InChIKey BAVYZALUXZFZLV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +59350 SMILE OC1(Oc2ccccc2C=C1)C([O-])=O C10H7O4 -1 Marvin 26.1 7 2026-09-18 +59350 InChI InChI=1S/C10H8O4/c11-9(12)10(13)6-5-7-3-1-2-4-8(7)14-10/h1-6,13H,(H,11,12)/p-1 C10H7O4 -1 Marvin 26.1 7 2026-09-18 +59350 InChIKey LGYIZQLNYONEFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +59353 SMILE Oc1ccccc1\C=C\C(=O)C([O-])=O C10H7O4 -1 Marvin 26.1 7 2026-09-18 +59353 InChI InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/p-1/b6-5+ C10H7O4 -1 Marvin 26.1 7 2026-09-18 +59353 InChIKey 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CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +59418 InChI InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +59418 InChIKey LEWIUXKKQXGQRR-XCEZYFHXSA-N Marvin 26.1 7 2026-09-18 +59435 SMILE C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 +59435 InChI InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t4-,5+,7+,8+,11+/m0/s1 C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 +59435 InChIKey ICOBJZVHJXQHFU-LJRSMJOYSA-J Marvin 26.1 7 2026-09-18 +59440 SMILE 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InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 +59457 InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 +59458 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +59458 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +59458 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 +59505 SMILE CSCCC(=O)C(O)=COP([O-])([O-])=O C6H9O6PS -2 Marvin 26.1 7 2026-09-18 +59505 InChI InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2 C6H9O6PS -2 Marvin 26.1 7 2026-09-18 +59505 InChIKey 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InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 +59545 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 +59558 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +59560 SMILE C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +59560 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6-/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +59560 InChIKey FNKQXYHWGSIFBK-RPDRRWSUSA-O Marvin 26.1 7 2026-09-18 +59633 SMILE CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H29N2O12S 0 Marvin 26.1 7 2026-09-18 +59648 SMILE [O-]C1=NC(=[NH2+])NC2=C1NC1C(N2)OC2COP([O-])(=O)OC2C1=O C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 +59648 InChI InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 +59648 InChIKey PWFXLXMPGSLEOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +59655 SMILE CC([O-])=N[C@@H](CS[As](O)([O-])=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H28AsN2O15S -3 Marvin 26.1 7 2026-09-18 +59655 InChI InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-3/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28AsN2O15S -3 Marvin 26.1 7 2026-09-18 +59655 InChIKey UFFVRAZTLALLGR-FQBKTPCVSA-K Marvin 26.1 7 2026-09-18 +59714 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +59714 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +59714 InChIKey OKJCFMUGMSVJBG-ABEVXSGRSA-N Marvin 26.1 7 2026-09-18 +597326 SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-18 +597326 InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-18 +597326 InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +59776 SMILE O[C@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 +59776 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-18 +59776 InChIKey LXJXRIRHZLFYRP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +59789 SMILE C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +59789 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +59789 InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 +59791 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H31O11 -1 Marvin 26.1 7 2026-09-18 +59791 InChI InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 C25H31O11 -1 Marvin 26.1 7 2026-09-18 +59791 InChIKey WUTOEZVIPGBMEA-HRHVLVCKSA-M Marvin 26.1 7 2026-09-18 +59806 SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +59806 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +59806 InChIKey SNICXCGAKADSCV-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +59807 SMILE C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-18 +59807 InChI InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-18 +59807 InChIKey PXHZOQNODUPJKC-MTLGCJAASA-I Marvin 26.1 7 2026-09-18 +59815 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-18 +59815 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-18 +59815 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +59863 SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +59863 InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +59863 InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-18 +59869 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +59871 SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +59874 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +59876 SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +59879 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +59879 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +59879 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-18 +59881 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +59881 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +59881 InChIKey IZSRJDGCGRAUAR-WISUUJSJSA-M Marvin 26.1 7 2026-09-18 +59884 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-18 +59884 InChI InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-18 +59884 InChIKey YMOPVQQBWLGDOD-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 +59888 SMILE [NH3+]CCCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +59888 InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +59888 InChIKey BTCSSZJGUNDROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +59891 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +59891 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +59891 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +59892 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-18 +59892 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-18 +59892 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +59894 SMILE N\C=C/C([O-])=O C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +59894 InChI InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +59894 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +59895 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 +59895 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 +59895 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +59896 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 +59896 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 +59896 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +59898 SMILE [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O C9H10INO3 0 Marvin 26.1 7 2026-09-18 +59898 InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10INO3 0 Marvin 26.1 7 2026-09-18 +59898 InChIKey UQTZMGFTRHFAAM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +59899 SMILE [O-]C(=O)CC[N+]([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +59899 InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +59899 InChIKey WBLZUCOIBUDNBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +59903 SMILE [NH3+]CCCC[NH2+]CCCNCCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 +59903 InChI InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 +59903 InChIKey DODDBCGMRAFLEB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +59904 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C16H17N3O7 0 Marvin 26.1 7 2026-09-18 +59904 InChI InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1 C16H17N3O7 0 Marvin 26.1 7 2026-09-18 +59904 InChIKey HJMIIBXYFPJZBP-XQQFMLRXSA-N Marvin 26.1 7 2026-09-18 +59905 SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +59905 InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +59905 InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +59906 SMILE C[C@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 +59906 InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-18 +59906 InChIKey CSZRNWHGZPKNKY-REOHCLBHSA-K Marvin 26.1 7 2026-09-18 +59907 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O)C([O-])=O C19H20N3O12P -2 Marvin 26.1 7 2026-09-18 +59907 InChI InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1 C19H20N3O12P -2 Marvin 26.1 7 2026-09-18 +59907 InChIKey SSDSANQMNUWVJR-GQPBWUKJSA-L Marvin 26.1 7 2026-09-18 +59908 SMILE COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C C10H18NO3 1 Marvin 26.1 7 2026-09-18 +59908 InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1 C10H18NO3 1 Marvin 26.1 7 2026-09-18 +59908 InChIKey QIQNNBXHAYSQRY-UYXSQOIJSA-O Marvin 26.1 7 2026-09-18 +59910 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +59910 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +59910 InChIKey BXVPZDGOKHWNAM-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 +59911 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-18 +59911 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-18 +59911 InChIKey HSKSAKBZUITULZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +59916 SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +59916 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +59916 InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-18 +59917 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +59917 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +59917 InChIKey SYTZKXOAVUXHFS-DMVNDESQSA-O Marvin 26.1 7 2026-09-18 +59918 SMILE [O-]P([O-])(=O)OC([*])=O CO5P -2 Marvin 26.1 7 2026-09-18 +59920 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +59920 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +59920 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 +59923 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 +59923 InChI InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 +59923 InChIKey LALSYVIZWOHSSQ-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 +59924 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2O C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 +59924 InChI InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H9,36,38,39,41,42,45,46,47,48,52,53,54,55,56,57)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 +59924 InChIKey MRUDMAUFRHOMKJ-HXBMNFMZSA-J Marvin 26.1 7 2026-09-18 +59947 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +59947 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +59947 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-18 +59950 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +59950 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +59950 InChIKey LJVKMVSYTWPNGA-UUWFMWQGSA-O Marvin 26.1 7 2026-09-18 +59953 SMILE COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-18 +59953 InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-18 +59953 InChIKey FQXXSQDCDRQNQE-VMDGZTHMSA-O Marvin 26.1 7 2026-09-18 +59957 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +59957 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +59957 InChIKey LMTGTTLGDUACSJ-NNPWBXLPSA-J Marvin 26.1 7 2026-09-18 +59958 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-18 +59958 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +59958 InChIKey FQTLCLSUCSAZDY-ATGUSINASA-N Marvin 26.1 7 2026-09-18 +59959 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-18 +59959 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +59959 InChIKey FQTLCLSUCSAZDY-GOFCXVBSSA-N Marvin 26.1 7 2026-09-18 +59961 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +59961 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +59961 InChIKey OZQAPQSEYFAMCY-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 +59967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +59967 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +59967 InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-18 +59971 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 +59971 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 +59971 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-18 +59990 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-18 +59990 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-18 +59990 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +59991 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-18 +59991 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-18 +59991 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +59996 SMILE OP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H6O11P2 -2 Marvin 26.1 7 2026-09-18 +60000 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H49NO8P 0 Marvin 26.1 7 2026-09-18 +60001 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O19 0 Marvin 26.1 7 2026-09-18 +60001 InChI InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O19 0 Marvin 26.1 7 2026-09-18 +60001 InChIKey YTMOEUVNNYCFEO-WYHZMSGGSA-N Marvin 26.1 7 2026-09-18 +60002 SMILE OC[C@@H](O)[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +60002 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +60002 InChIKey KMEJCSKJXSBBAN-NNPWBXLPSA-L Marvin 26.1 7 2026-09-18 +60005 SMILE Nc1cc(ccc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +60005 InChI InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +60005 InChIKey MRBKRZAPGUCWOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60006 SMILE COc1cc(cc(O)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +60006 InChI InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +60006 InChIKey CFYMYCCYMJIYAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60007 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-18 +60007 InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-18 +60007 InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-18 +60008 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO4 -2 Marvin 26.1 7 2026-09-18 +60008 InChI InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H41NO4 -2 Marvin 26.1 7 2026-09-18 +60008 InChIKey XBSQTYHEGZTYJE-OETIFKLTSA-L Marvin 26.1 7 2026-09-18 +60009 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 +60009 InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 +60009 InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-18 +60014 SMILE COc1cc(cc(O)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +60014 InChI InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +60014 InChIKey UGPOBASOHYMNAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60015 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +60016 SMILE COc1cc(cc(OC)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +60016 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +60016 InChIKey HRGUSFBJBOKSML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60020 SMILE COc1cc(cc(OC)c1OC)C1=CC(=O)c2c(O)cc([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +60020 InChI InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +60020 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60023 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-18 +60023 InChI InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-8/t15-,16-,17+,22+,23+,24-,29+/m0/s1 C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-18 +60023 InChIKey JYKWMJBUIXNJOG-QEWSFFBISA-F Marvin 26.1 7 2026-09-18 +60025 SMILE CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +60025 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 +60025 InChIKey XGTCGDUVXWLURC-FZNBEQTOSA-M Marvin 26.1 7 2026-09-18 +60032 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 +60032 InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-9/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 +60032 InChIKey SULOOAFLXMQJSF-OGDYFQGPSA-E Marvin 26.1 7 2026-09-18 +60033 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +60033 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +60033 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-18 +60039 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +60039 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +60039 InChIKey ONIBWKKTOPOVIA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +60040 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C25H39N2O19 -3 Marvin 26.1 7 2026-09-18 +60040 InChI InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-3/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1 C25H39N2O19 -3 Marvin 26.1 7 2026-09-18 +60040 InChIKey RPSBVJXBTXEJJG-LURNZOHQSA-K Marvin 26.1 7 2026-09-18 +60041 SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +60041 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +60041 InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +60043 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 +60045 SMILE Oc1cc(cc(O)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +60045 InChI InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +60045 InChIKey ARSRJFRKVXALTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60048 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O14 0 Marvin 26.1 7 2026-09-18 +60048 InChI InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O14 0 Marvin 26.1 7 2026-09-18 +60048 InChIKey IFYOHQQBIKDHFT-ASZXTAQUSA-N Marvin 26.1 7 2026-09-18 +60049 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 +60049 InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 +60049 InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +60050 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H21O5S -1 Marvin 26.1 7 2026-09-18 +60050 InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 C18H21O5S -1 Marvin 26.1 7 2026-09-18 +60050 InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-M Marvin 26.1 7 2026-09-18 +60051 SMILE [NH3+][C@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +60051 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +60051 InChIKey BYHJHXPTQMMKCA-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +60052 SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 +60052 InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 +60052 InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +60053 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=[NH+]C1=CC1=[NH+]\C(=C/c3[nH]c(CC4=C(CCC([O-])=O)C(CC([O-])=O)C(N4)=C2)c(CCC([O-])=O)c3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]1CCC([O-])=O C42H42CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60053 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24,43-44H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b27-14?,31-15-,32-16?;/t21?,23-,24-,41+,42+;/m1./s1 C42H42CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60053 InChIKey CNJXPIWHLRQIGJ-LULJCQGRSA-H Marvin 26.1 7 2026-09-18 +60056 SMILE COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[NH+]2C C17H22NO4 1 Marvin 26.1 7 2026-09-18 +60056 InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-18 +60056 InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-O Marvin 26.1 7 2026-09-18 +60058 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7S -1 Marvin 26.1 7 2026-09-18 +60060 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60060 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60060 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-18 +60061 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]\C(=C/c5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)c(CCC([O-])=O)c5CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60061 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24,45,48H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b28-15-,29-17?;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60061 InChIKey QWSNRDBHMWWFBT-BLVHLTGVSA-H Marvin 26.1 7 2026-09-18 +60062 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 +60062 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 +60062 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-18 +60063 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N\C(=C5/[NH+]=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60063 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b25-15?,26-16?,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +60063 InChIKey MAWUGWJFVSKHJQ-UHJIWUOVSA-H Marvin 26.1 7 2026-09-18 +60064 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 +60064 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 +60064 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-18 +60065 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 +60073 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H15NO9 -1 Marvin 26.1 7 2026-09-18 +60076 SMILE COc1cc(\C=C\C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O C17H20O10 0 Marvin 26.1 7 2026-09-18 +60076 InChI InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1 C17H20O10 0 Marvin 26.1 7 2026-09-18 +60076 InChIKey PYUYAAQFJLICNF-MXWIPWLSSA-N Marvin 26.1 7 2026-09-18 +60078 SMILE COc1cc(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C([O-])=O)ccc1O C17H19O9 -1 Marvin 26.1 7 2026-09-18 +60078 InChI InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1 C17H19O9 -1 Marvin 26.1 7 2026-09-18 +60078 InChIKey VTMFDSJJVNQXLT-KSQYBWRXSA-M Marvin 26.1 7 2026-09-18 +60079 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 +60080 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 +60080 InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 +60080 InChIKey KFNFRHMHJQINPB-GHXCTMGLSA-K Marvin 26.1 7 2026-09-18 +60081 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 +60081 InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 +60081 InChIKey GXFAIFRPOKBQRV-GHXCTMGLSA-M Marvin 26.1 7 2026-09-18 +60083 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 +60083 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 +60083 InChIKey GACTWZZMVMUKNG-DPYQTVNSSA-L Marvin 26.1 7 2026-09-18 +60084 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 +60084 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 +60084 InChIKey GACTWZZMVMUKNG-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 +60085 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 +60085 InChI InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-8/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 +60085 InChIKey GSHAAWZSAOJXLM-RQBQWGHISA-F Marvin 26.1 7 2026-09-18 +60087 SMILE O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-18 +60087 InChI InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 +60087 InChIKey RKDFGWAXBBGKMR-APPZFPTMSA-M Marvin 26.1 7 2026-09-18 +60091 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14S -1 Marvin 26.1 7 2026-09-18 +60091 InChI InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H21O14S -1 Marvin 26.1 7 2026-09-18 +60091 InChIKey WVFKPISWLUJJIJ-LIZSDCNHSA-M Marvin 26.1 7 2026-09-18 +60092 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O C28H51O15S -1 Marvin 26.1 7 2026-09-18 +60092 InChI InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H51O15S -1 Marvin 26.1 7 2026-09-18 +60092 InChIKey AKFSXZFFUZRYPP-FJUFGMPQSA-M Marvin 26.1 7 2026-09-18 +60101 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +60101 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +60101 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-18 +60106 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 +60106 InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 +60106 InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-18 +60107 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +60107 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +60107 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +60110 SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2 -3 Marvin 26.1 7 2026-09-18 +60118 SMILE OC(=N)[C@@H]1CCC[NH2+]C1 C6H13N2O 1 Marvin 26.1 7 2026-09-18 +60118 InChI InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1 C6H13N2O 1 Marvin 26.1 7 2026-09-18 +60118 InChIKey BVOCPVIXARZNQN-RXMQYKEDSA-O Marvin 26.1 7 2026-09-18 +60119 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H37NO5P -1 Marvin 26.1 7 2026-09-18 +60119 InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C18H37NO5P -1 Marvin 26.1 7 2026-09-18 +60119 InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-M Marvin 26.1 7 2026-09-18 +60120 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +60120 InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +60120 InChIKey XJLSEXAGTJCILF-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +60129 SMILE O[C@H]1C=CC=C[C@]1(O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +60129 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +60129 InChIKey PUCYIVFXTPWJDD-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 +60152 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +60152 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +60152 InChIKey KFEUJDWYNGMDBV-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 +60158 SMILE CC(C)=CCC\C(C)=C\C=C C11H18 0 Marvin 26.1 7 2026-09-18 +60158 InChI InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ C11H18 0 Marvin 26.1 7 2026-09-18 +60158 InChIKey LUKZREJJLWEWQM-YRNVUSSQSA-N Marvin 26.1 7 2026-09-18 +60189 SMILE OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +60189 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +60189 InChIKey LLVVMXFNKAHVEZ-GAWNPARCSA-L Marvin 26.1 7 2026-09-18 +60203 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +60203 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +60203 InChIKey SDADNVAZGVDAIM-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 +60204 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +60204 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +60204 InChIKey SDADNVAZGVDAIM-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 +60207 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +60207 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +60207 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-18 +60208 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +60208 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +60208 InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-18 +60254 SMILE CC(C)(C)N=C([O-])[C@H]1C[NH2+]CCN1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 +60254 InChI InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 +60254 InChIKey OEZDMLLCIUSINT-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +60255 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 +60255 InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 +60255 InChIKey RXWNCPJZOCPEPQ-NVWDDTSBSA-N Marvin 26.1 7 2026-09-18 +60256 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C42H84NO6 -1 Marvin 26.1 7 2026-09-18 +60256 InChI InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/p-1/t37-,38+,39+,40-,41-/m0/s1 C42H84NO6 -1 Marvin 26.1 7 2026-09-18 +60256 InChIKey CTYJERKZRBECCL-HBXSEFHESA-M Marvin 26.1 7 2026-09-18 +60267 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H35N9O15P2 0 Marvin 26.1 7 2026-09-18 +60267 InChI InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C21H35N9O15P2 0 Marvin 26.1 7 2026-09-18 +60267 InChIKey IWVSYNGKNZFSSA-PTDVUUCPSA-N Marvin 26.1 7 2026-09-18 +60331 SMILE OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +60331 InChI InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +60331 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-18 +60332 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +60332 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +60332 InChIKey NBSCHQHZLSJFNQ-PQMKYFCFSA-L Marvin 26.1 7 2026-09-18 +60344 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 +60344 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 +60344 InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +60364 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 +60364 InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 +60364 InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-18 +60365 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 +60365 InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 +60365 InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-18 +60367 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +60367 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +60367 InChIKey VTTDOFKNPMAETP-SGONGESZSA-E Marvin 26.1 7 2026-09-18 +60374 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +60374 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +60374 InChIKey VWFJDQUYCIWHTN-FBXUGWQNSA-K Marvin 26.1 7 2026-09-18 +60377 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +60377 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +60377 InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +60384 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C44H88NO6 -1 Marvin 26.1 7 2026-09-18 +60384 InChI InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/p-1/t39-,40+,41+,42-,43-/m0/s1 C44H88NO6 -1 Marvin 26.1 7 2026-09-18 +60384 InChIKey IMHKEXOLDHXQAG-SUUDYLNVSA-M Marvin 26.1 7 2026-09-18 +60385 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 +60385 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51- C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 +60385 InChIKey DZNALTJEOIIEJL-AIPXUUHZSA-K Marvin 26.1 7 2026-09-18 +60386 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 +60386 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 +60386 InChIKey WURMRKUXTPWSRM-VAWIHWGVSA-K Marvin 26.1 7 2026-09-18 +60387 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C70H113O7P2 -3 Marvin 26.1 7 2026-09-18 +60387 InChI InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55- C70H113O7P2 -3 Marvin 26.1 7 2026-09-18 +60387 InChIKey WHKGBQNORGVQHY-OFOSNDHYSA-K Marvin 26.1 7 2026-09-18 +60388 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +60388 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +60388 InChIKey NTXGVHCCXVHYCL-RTRZQXHFSA-K Marvin 26.1 7 2026-09-18 +60390 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +60390 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +60390 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +60392 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +60392 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 +60392 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-18 +60463 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-18 +60463 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-18 +60463 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-18 +60471 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 +60471 InChI InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 +60471 InChIKey QHWZTVCCBMIIKE-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +60487 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 +60487 InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 +60487 InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-18 +60488 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +60488 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +60488 InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 +60489 SMILE [Mg++].COC(=O)CC(O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 +60489 InChI InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 +60489 InChIKey UBPLCKJFMHIAGQ-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 +6049 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-18 +6049 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-18 +6049 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +60490 SMILE [Mg++].COC(=O)CC(=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +60490 InChI InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,36-37H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +60490 InChIKey BVGBWSMMSZLCOP-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 +60491 SMILE [Mg++].COC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 +60491 InChI InChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41);/q;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 +60491 InChIKey CIGZGPHQVCZXPO-NCCDZXNNSA-M Marvin 26.1 7 2026-09-18 +60492 SMILE C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C:C5:C(CCC(=O)[O-]):C(C):C6:C:C7:C(C=C):C(C):C8:C:C:1:[N]:2[Mg](<-[N]:8:7)(<-[N]:3:4)[N]:6:5 C34H32MgN4O4 -2 Marvin 26.1 7 2026-09-18 +60493 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +60493 InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +60493 InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-18 +60494 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +60494 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +60494 InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-18 +60520 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C54H89N6O37 1 Marvin 26.1 7 2026-09-18 +60655 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O3 0 Marvin 26.1 7 2026-09-18 +60655 InChI InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H72O3 0 Marvin 26.1 7 2026-09-18 +60655 InChIKey CZFRMASEEPTBAQ-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 +60656 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O3 0 Marvin 26.1 7 2026-09-18 +60656 InChI InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H74O3 0 Marvin 26.1 7 2026-09-18 +60656 InChIKey HDSGDGSLNMIMKU-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 +606564 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +606564 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +606564 InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-18 +606565 SMILE OC(=NCC([O-])=O)c1ccccc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +606565 InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +606565 InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +60657 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C48H80NO8P 0 Marvin 26.1 7 2026-09-18 +60657 InChI InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1 C48H80NO8P 0 Marvin 26.1 7 2026-09-18 +60657 InChIKey LZLVZIFMYXDKCN-QJWFYWCHSA-N Marvin 26.1 7 2026-09-18 +60721 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +60721 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +60721 InChIKey FSCYHDCTHRVSKN-CMVHWAPMSA-K Marvin 26.1 7 2026-09-18 +60732 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +60732 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +60732 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +6076 SMILE CCC(C)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 C35H38Cl2N8O4 0 Marvin 26.1 7 2026-09-18 +6076 InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 C35H38Cl2N8O4 0 Marvin 26.1 7 2026-09-18 +6076 InChIKey VHVPQPYKVGDNFY-ZPGVKDDISA-N Marvin 26.1 7 2026-09-18 +60777 SMILE OC[C@@H](O)[C@@H](O)CC(=O)C=O C6H10O5 0 Marvin 26.1 7 2026-09-18 +60777 InChI InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +60777 InChIKey ZGCHLOWZNKRZSN-NTSWFWBYSA-N Marvin 26.1 7 2026-09-18 +60784 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +60784 InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +60784 InChIKey FOGRQMPFHUHIGU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +60822 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C19H34N8O8 0 Marvin 26.1 7 2026-09-18 +60822 InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 C19H34N8O8 0 Marvin 26.1 7 2026-09-18 +60822 InChIKey NRAUADCLPJTGSF-VLSXYIQESA-N Marvin 26.1 7 2026-09-18 +60829 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C31H58N12O10 0 Marvin 26.1 7 2026-09-18 +60829 InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1 C31H58N12O10 0 Marvin 26.1 7 2026-09-18 +60829 InChIKey WUJTXMVGXDQPNN-OTQKCRDJSA-N Marvin 26.1 7 2026-09-18 +60837 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +60837 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +60837 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +60838 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-18 +60838 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-18 +60838 InChIKey AJUBASUIRHJEOK-AQLSXGMYSA-O Marvin 26.1 7 2026-09-18 +60839 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C31H61N12O11 1 Marvin 26.1 7 2026-09-18 +60839 InChI InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+1/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1 C31H61N12O11 1 Marvin 26.1 7 2026-09-18 +60839 InChIKey DLWGZGTWTREZQM-UFFKCXTPSA-O Marvin 26.1 7 2026-09-18 +60849 SMILE [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 +60849 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 +60849 InChIKey XBTXTLKLSHACSS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +60862 SMILE [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 +60862 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 +60862 InChIKey AQGCSVBPRRQXIN-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +60873 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC([O-])=NC1=O C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 +60873 InChI InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 +60873 InChIKey HWDMHJDYMFRXOX-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +60874 SMILE [O-]C(=O)CN=C([O-])Cc1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 +60874 InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-2 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 +60874 InChIKey UTYVDVLMYQPLQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +60875 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +60875 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +60875 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +60877 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +60877 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +60877 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +60878 SMILE CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-18 +60878 InChI InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C17H21O3 -1 Marvin 26.1 7 2026-09-18 +60878 InChIKey HKIMBCGCVPYUTJ-NTUHNPAUSA-M Marvin 26.1 7 2026-09-18 +60879 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +60879 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +60879 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +60880 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +60880 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +60880 InChIKey LNQVTSROQXJCDD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +60885 SMILE Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O C12H10NO4 -1 Marvin 26.1 7 2026-09-18 +60885 InChI InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+ C12H10NO4 -1 Marvin 26.1 7 2026-09-18 +60885 InChIKey AFPIGEHQFVBSJA-ACIWFXKJSA-M Marvin 26.1 7 2026-09-18 +60886 SMILE O\C(=C\C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 +60886 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+ C5H5O3 -1 Marvin 26.1 7 2026-09-18 +60886 InChIKey VHTQQDXPNUTMNB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +60894 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +60894 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +60894 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-18 +60898 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +60898 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +60898 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-18 +60899 SMILE COc1c(O)cc(C)c(O)c1OC C9H12O4 0 Marvin 26.1 7 2026-09-18 +60899 InChI InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3 C9H12O4 0 Marvin 26.1 7 2026-09-18 +60899 InChIKey DSBZYDDWLLIJJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +60903 SMILE Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C12H12N2O5 -2 Marvin 26.1 7 2026-09-18 +60903 InChI InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1 C12H12N2O5 -2 Marvin 26.1 7 2026-09-18 +60903 InChIKey GADGMZDHLQLZRI-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +60904 SMILE [NH3+][C@@H]([C@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 +60904 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-18 +60904 InChIKey JBNUARFQOCGDRK-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +60908 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 +60908 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 +60908 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +60909 SMILE CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +60909 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +60909 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-18 +60929 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O C12H15O10P -2 Marvin 26.1 7 2026-09-18 +60929 InChI InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1 C12H15O10P -2 Marvin 26.1 7 2026-09-18 +60929 InChIKey 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InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/t31-/m1/s1 C33H64NO9P 0 Marvin 26.1 7 2026-09-18 +61042 InChIKey PPTNNIINSOQWCE-WJOKGBTCSA-N Marvin 26.1 7 2026-09-18 +61085 SMILE [NH3+][C@@H](CS([O-])=O)C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-18 +61085 InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4S -1 Marvin 26.1 7 2026-09-18 +61085 InChIKey ADVPTQAUNPRNPO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +61112 SMILE CSC#N C2H3NS 0 Marvin 26.1 7 2026-09-18 +61112 InChI InChI=1S/C2H3NS/c1-4-2-3/h1H3 C2H3NS 0 Marvin 26.1 7 2026-09-18 +61112 InChIKey VYHVQEYOFIYNJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +61131 SMILE CC[C@H](C)[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-18 +61131 InChI InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-18 +61131 InChIKey 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CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O C16H22O3 0 Marvin 26.1 7 2026-09-18 +61158 InChI InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- C16H22O3 0 Marvin 26.1 7 2026-09-18 +61158 InChIKey JIPPNUPHXUEYHJ-MLPAPPSSSA-N Marvin 26.1 7 2026-09-18 +61166 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 +61166 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 +61166 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +61185 SMILE [O-]C(=O)[C@@H]1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +61185 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +61185 InChIKey HXEACLLIILLPRG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +61186 SMILE O[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +61186 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +61186 InChIKey DGGUVLXVLHAAGT-NJGYIYPDSA-J Marvin 26.1 7 2026-09-18 +61194 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +61194 InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +61194 InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 +61216 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C55H90O 0 Marvin 26.1 7 2026-09-18 +61216 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H90O 0 Marvin 26.1 7 2026-09-18 +61216 InChIKey TXKJNHBRVLCYFX-NTDVEAECSA-N Marvin 26.1 7 2026-09-18 +61227 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 +61227 InChI InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 +61227 InChIKey BZESDHPZHQIIGZ-LNZPCPEVSA-K Marvin 26.1 7 2026-09-18 +61230 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +61230 InChI InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +61230 InChIKey XFMBRXXBELNQLT-OAHMHHMFSA-K Marvin 26.1 7 2026-09-18 +61231 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 +61231 InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 +61231 InChIKey UVSYURUCZPPUQD-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 +61247 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +61247 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +61247 InChIKey HHYLATBINJGPSB-DJAXFCFISA-L Marvin 26.1 7 2026-09-18 +61252 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +61252 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +61252 InChIKey USQFNTGHPUIHAS-KQIVHAJBSA-L Marvin 26.1 7 2026-09-18 +61254 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +61254 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +61254 InChIKey WADQQVAMGZIDFQ-ZMDJJFASSA-L Marvin 26.1 7 2026-09-18 +61267 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +61267 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +61267 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61268 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-18 +61268 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-18 +61268 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61283 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-18 +61283 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-18 +61283 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 +61284 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccc(O)cc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O12 -2 Marvin 26.1 7 2026-09-18 +61284 InChI InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O12 -2 Marvin 26.1 7 2026-09-18 +61284 InChIKey DJSISFGPUUYILV-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 +61285 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +61285 InChI InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-2/t15-,16-,17+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +61285 InChIKey LNOHXHDWGCMVCO-NTKSAMNMSA-L Marvin 26.1 7 2026-09-18 +61289 SMILE O[C@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +61289 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +61289 InChIKey CQQGIWJSICOUON-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +61294 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 +61294 InChI InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 +61294 InChIKey SVZWVVFMSSSVKX-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +61301 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +61301 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +61301 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-18 +61307 SMILE C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +61307 InChI InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +61307 InChIKey QRPWLSKPROEDAH-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 +61313 SMILE CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C C21H36 0 Marvin 26.1 7 2026-09-18 +61313 InChI InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 C21H36 0 Marvin 26.1 7 2026-09-18 +61313 InChIKey JWMFYGXQPXQEEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +61314 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O15P3 -4 Marvin 26.1 7 2026-09-18 +61314 InChI InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/p-4/t3-,5-,6-,9-/m1/s1 C10H11N4O15P3 -4 Marvin 26.1 7 2026-09-18 +61314 InChIKey CAEFEWVYEZABLA-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 +61316 SMILE CC\C=C/CCOC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-18 +61316 InChI InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- C8H14O2 0 Marvin 26.1 7 2026-09-18 +61316 InChIKey NPFVOOAXDOBMCE-PLNGDYQASA-N Marvin 26.1 7 2026-09-18 +61323 SMILE COc1ccc(cc1O)C1=COc2cc([O-])cc(O)c2C1=O C16H11O6 -1 Marvin 26.1 7 2026-09-18 +61323 InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +61323 InChIKey FPIOBTBNRZPWJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61339 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +61339 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +61339 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61344 SMILE CC1=CC[C@H](CC1)C1=CCCC(C)(C)C1 C15H24 0 Marvin 26.1 7 2026-09-18 +61344 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61344 InChIKey BKRLNEMLMVJATK-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +61378 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 +61378 InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 +61378 InChIKey NFWZJXFBUKDGOX-HWCXJHOSSA-H Marvin 26.1 7 2026-09-18 +61381 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 +61381 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 +61381 InChIKey GACTWZZMVMUKNG-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 +61382 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 +61382 InChI InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 +61382 InChIKey UFJPAQSLHAGEBL-RRKCRQDMSA-J Marvin 26.1 7 2026-09-18 +61386 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 +61386 InChI InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-11/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 +61386 InChIKey IMWOXEZVYQDRDF-MCZXNMLPSA-C Marvin 26.1 7 2026-09-18 +61387 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +61387 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +61387 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-18 +61388 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +61388 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +61388 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-18 +61392 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 +61392 InChI InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 +61392 InChIKey ZICZRZZPXBCXCE-AYHFEMFVSA-M Marvin 26.1 7 2026-09-18 +61393 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +61393 InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +61393 InChIKey BFSYFTQDGRDJNV-AYHFEMFVSA-O Marvin 26.1 7 2026-09-18 +61395 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +61395 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +61395 InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +61396 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +61396 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +61396 InChIKey VYZAGTDAHUIRQA-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +614 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O9 0 Marvin 26.1 7 2026-09-18 +614 InChI InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 C15H18O9 0 Marvin 26.1 7 2026-09-18 +614 InChIKey WQSDYZZEIBAPIN-VBQORRLJSA-N Marvin 26.1 7 2026-09-18 +61401 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 +61401 InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8-,9+,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 +61401 InChIKey FMNCPUGORYYCEM-AXTSPUMRSA-K Marvin 26.1 7 2026-09-18 +61402 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 +61402 InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 +61402 InChIKey HAEJPQIATWHALX-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +61403 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +61403 InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +61403 InChIKey BFSYFTQDGRDJNV-CDEVMZEPSA-O Marvin 26.1 7 2026-09-18 +61404 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 +61404 InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 +61404 InChIKey SUYVUBYJARFZHO-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +61405 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61405 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61405 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 +61406 SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61406 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61406 InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-18 +61417 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O12P2 -4 Marvin 26.1 7 2026-09-18 +61417 InChI InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,7-,9-/m1/s1 C10H12N2O12P2 -4 Marvin 26.1 7 2026-09-18 +61417 InChIKey CYDYNVMCEGXBEM-JXOAFFINSA-J Marvin 26.1 7 2026-09-18 +61429 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +61429 InChI InChI=1S/C10H15N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H6-,11,13,14,17,18,19,20,21,22,23,24)/q-1/p-3/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +61429 InChIKey RRKYTIXBEPTLLX-KVQBGUIXSA-K Marvin 26.1 7 2026-09-18 +61430 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61430 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61430 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +61449 SMILE O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 +61449 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C9H8O6 -2 Marvin 26.1 7 2026-09-18 +61449 InChIKey RFENOVFRMPRRJI-AFCKVHGPSA-L Marvin 26.1 7 2026-09-18 +61450 SMILE O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 +61450 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ C9H6O6 -2 Marvin 26.1 7 2026-09-18 +61450 InChIKey WCJYZUFKKTYNLB-PFCALIJCSA-L Marvin 26.1 7 2026-09-18 +61451 SMILE O[C@H]1C=CC=C(\C=C\C([O-])=O)[C@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +61451 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +61451 InChIKey AEUBLTTWYCDTGM-HXOXMVQHSA-M Marvin 26.1 7 2026-09-18 +61454 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +61454 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +61454 InChIKey JAGVZTPGBCMIPN-JGQUBWHWSA-L Marvin 26.1 7 2026-09-18 +61457 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +61457 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +61457 InChIKey DQQDLYVHOTZLOR-IAZOVDBXSA-K Marvin 26.1 7 2026-09-18 +61463 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +61463 InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +61463 InChIKey QGNZSCRNMXQWNR-IAZOVDBXSA-K Marvin 26.1 7 2026-09-18 +61472 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O3 0 Marvin 26.1 7 2026-09-18 +61472 InChI InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H56O3 0 Marvin 26.1 7 2026-09-18 +61472 InChIKey ZAGWHOPYPMUKOK-FRICUITQSA-N Marvin 26.1 7 2026-09-18 +61473 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C38H58O3 0 Marvin 26.1 7 2026-09-18 +61473 InChI InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H58O3 0 Marvin 26.1 7 2026-09-18 +61473 InChIKey ATQQULXELMEJIX-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 +61478 SMILE CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1 C15H24 0 Marvin 26.1 7 2026-09-18 +61478 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+ C15H24 0 Marvin 26.1 7 2026-09-18 +61478 InChIKey WYGLLWYGQRUNLF-XZCMGSLHSA-N Marvin 26.1 7 2026-09-18 +61481 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 +61481 InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 +61481 InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-18 +61494 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 +61494 InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 +61494 InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-18 +61495 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 +61495 InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 +61495 InChIKey IGGGNUSEBUZFTR-YETNCWQZSA-I Marvin 26.1 7 2026-09-18 +61496 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 +61496 InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 +61496 InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-18 +61502 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 +61502 InChI InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-8/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 +61502 InChIKey HPDZKCJEWNZSML-YOZKHJKSSA-F Marvin 26.1 7 2026-09-18 +61506 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +61506 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +61506 InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-18 +61507 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 +61507 InChI InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-8/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1 C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 +61507 InChIKey HHPCMWTVGVTYIC-CFEULOSXSA-F Marvin 26.1 7 2026-09-18 +61508 SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 +61508 InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 +61508 InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +61512 SMILE CC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +61512 InChI InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +61512 InChIKey VEYYWZRYIYDQJM-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +61513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +61513 InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +61513 InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 +61519 SMILE OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61519 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61519 InChIKey GSXOAOHZAIYLCY-NGJCXOISSA-L Marvin 26.1 7 2026-09-18 +61520 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 +61520 InChI InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 +61520 InChIKey GUGOELZTMNFFOJ-MHGVWHNGSA-F Marvin 26.1 7 2026-09-18 +61522 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 +61522 InChI InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 +61522 InChIKey YMYMIWUIGJUAIZ-LSPGFKFTSA-F Marvin 26.1 7 2026-09-18 +61524 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 +61524 InChI InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 +61524 InChIKey JVUUYJGQIVCMIU-ZODGSCPMSA-F Marvin 26.1 7 2026-09-18 +61526 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61526 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61526 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-18 +61527 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61527 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61527 InChIKey BGWGXPAPYGQALX-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 +61540 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61540 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61540 InChIKey QBYOCCWNZAOZTL-MDMKAECGSA-I Marvin 26.1 7 2026-09-18 +61548 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61548 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61548 InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 +61555 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 +61555 InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 +61555 InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 +61557 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 +61560 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 +61563 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C15H25O10P3 -4 Marvin 26.1 7 2026-09-18 +61563 InChI InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ C15H25O10P3 -4 Marvin 26.1 7 2026-09-18 +61563 InChIKey QIOOKVHMPPJVHS-YFVJMOTDSA-J Marvin 26.1 7 2026-09-18 +61567 SMILE OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61567 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +61567 InChIKey NBSCHQHZLSJFNQ-KNZZERQRSA-L Marvin 26.1 7 2026-09-18 +61574 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +61574 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +61574 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 +61586 SMILE CC([O-])=N[C@@H](CSCO)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 +61586 InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 +61586 InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 +61589 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 +61589 InChI 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COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C49H76O4 0 Marvin 26.1 7 2026-09-18 +61682 InChI InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H76O4 0 Marvin 26.1 7 2026-09-18 +61682 InChIKey LOJUQFSPYHMHEO-SGHXUWJISA-N Marvin 26.1 7 2026-09-18 +61683 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-18 +61683 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-18 +61683 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-18 +61684 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C51H74O2 0 Marvin 26.1 7 2026-09-18 +61684 InChI InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H74O2 0 Marvin 26.1 7 2026-09-18 +61684 InChIKey OIEZRVBFVPGODT-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 +61685 SMILE CC(C)[C@H]1CC[C@H](C)C2=CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +61685 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61685 InChIKey JUQGWBAOQUBVFP-GZBFAFLISA-N Marvin 26.1 7 2026-09-18 +61686 SMILE CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +61686 InChI InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +61686 InChIKey COGPRPSWSKLKTF-GBJTYRQASA-N Marvin 26.1 7 2026-09-18 +61687 SMILE CC(C)[C@H]1CC[C@@H](C)[C@@H]2CC=C(C)C=C12 C15H24 0 Marvin 26.1 7 2026-09-18 +61687 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61687 InChIKey JOCWPECWTZZSSX-MCIONIFRSA-N Marvin 26.1 7 2026-09-18 +61688 SMILE CC(C)[C@H]1CC[C@@H](C)[C@@H]2CCC(=C)C=C12 C15H24 0 Marvin 26.1 7 2026-09-18 +61688 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61688 InChIKey RNDFUOKDULDZPR-MCIONIFRSA-N Marvin 26.1 7 2026-09-18 +61690 SMILE CC1=CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@]21C C15H24 0 Marvin 26.1 7 2026-09-18 +61690 InChI InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61690 InChIKey RMKQBFUAKZOVPQ-APIJFGDWSA-N Marvin 26.1 7 2026-09-18 +61694 SMILE [NH3+][C@@H](CS)C([O-])=NCC([O-])=O C5H9N2O3S -1 Marvin 26.1 7 2026-09-18 +61694 InChI InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3S -1 Marvin 26.1 7 2026-09-18 +61694 InChIKey ZUKPVRWZDMRIEO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +61696 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC[NH2+]1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 +61696 InChI InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/p-1/t5-/m0/s1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 +61696 InChIKey RNKSNIBMTUYWSH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +61698 SMILE O[C@@H](COP([O-])([O-])=O)[C@H]1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-18 +61698 InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-18 +61698 InChIKey KIENGQUGHPTFGC-JLAZNSOCSA-K Marvin 26.1 7 2026-09-18 +61699 SMILE C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +61699 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61699 InChIKey SPCXZDDGSGTVAW-XIDUGBJDSA-N Marvin 26.1 7 2026-09-18 +61700 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +61700 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61700 InChIKey QEBNYNLSCGVZOH-NFAWXSAZSA-N Marvin 26.1 7 2026-09-18 +61705 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O4 0 Marvin 26.1 7 2026-09-18 +61705 InChI InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H74O4 0 Marvin 26.1 7 2026-09-18 +61705 InChIKey QURLIMHPCRKMJP-WDXILIIOSA-N Marvin 26.1 7 2026-09-18 +61708 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(C(=O)C(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 +61708 InChI InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 +61708 InChIKey RHKAAOSSVJEZNU-LHYWXDRZSA-L Marvin 26.1 7 2026-09-18 +61715 SMILE [Fe].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 -1 Marvin 26.1 7 2026-09-18 +61715 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 -1 Marvin 26.1 7 2026-09-18 +61715 InChIKey SUDHETGNQLJKGW-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 +61720 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]C(\C=C4/N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 +61720 InChI InChI=1S/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29-,42-27-,44-28-,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51?;/m1./s1 C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 +61720 InChIKey OUXZONITYAKFCL-PABLJJIKSA-O Marvin 26.1 7 2026-09-18 +61721 SMILE [Mg++].CCC1=C2\C=C3/N=C4\C(\C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(\C=C4/[N-]\C(=C/C(=[NH+]2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 +61721 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p+1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1 C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 +61721 InChIKey MSLKMRUEVOYOOZ-IOBBVUIDSA-O Marvin 26.1 7 2026-09-18 +61723 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 +61723 InChI InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-3/t9-/m0/s1 C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 +61723 InChIKey JDMUPRLRUUMCTL-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 +61737 SMILE CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +61737 InChI InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61737 InChIKey WXQGPFZDVCRBME-BPLDGKMQSA-N Marvin 26.1 7 2026-09-18 +61746 SMILE CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +61746 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +61746 InChIKey WLNGPDPILFYWKF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +61748 SMILE CCCCC\C=C\C=O C8H14O 0 Marvin 26.1 7 2026-09-18 +61748 InChI InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ C8H14O 0 Marvin 26.1 7 2026-09-18 +61748 InChIKey LVBXEMGDVWVTGY-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 +61761 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 +61761 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 +61761 InChIKey IGWCSVFNNDSUBK-WFOXJJRZSA-M Marvin 26.1 7 2026-09-18 +61796 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(CC(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 +61796 InChI InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1 C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 +61796 InChIKey QUHVVVWAQMRCSJ-IXXPHHLHSA-L Marvin 26.1 7 2026-09-18 +61873 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C50H72O2 0 Marvin 26.1 7 2026-09-18 +61873 InChI InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H72O2 0 Marvin 26.1 7 2026-09-18 +61873 InChIKey FGYPGICSXJEKCG-AENDIINCSA-N Marvin 26.1 7 2026-09-18 +61891 SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 +61897 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C8H18N4O 2 Marvin 26.1 7 2026-09-18 +61904 SMILE OCCS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-18 +61904 InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C2H5O4S -1 Marvin 26.1 7 2026-09-18 +61904 InChIKey SUMDYPCJJOFFON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61909 SMILE CCS([O-])(=O)=O C2H5O3S -1 Marvin 26.1 7 2026-09-18 +61909 InChI InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1 C2H5O3S -1 Marvin 26.1 7 2026-09-18 +61909 InChIKey CCIVGXIOQKPBKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61911 SMILE CCCCS([O-])(=O)=O C4H9O3S -1 Marvin 26.1 7 2026-09-18 +61911 InChI InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1 C4H9O3S -1 Marvin 26.1 7 2026-09-18 +61911 InChIKey QDHFHIQKOVNCNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +61929 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +61930 SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +61952 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-18 +61952 InChI InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-18 +61952 InChIKey FTNIPWXXIGNQQF-DWTFCAFKSA-N Marvin 26.1 7 2026-09-18 +61953 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C36H62O31 0 Marvin 26.1 7 2026-09-18 +61953 InChI InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 C36H62O31 0 Marvin 26.1 7 2026-09-18 +61953 InChIKey OCIBBXPLUVYKCH-QXVNYKTNSA-N Marvin 26.1 7 2026-09-18 +61954 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C42H72O36 0 Marvin 26.1 7 2026-09-18 +61954 InChI InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1 C42H72O36 0 Marvin 26.1 7 2026-09-18 +61954 InChIKey BNABBHGYYMZMOA-AHIHXIOASA-N Marvin 26.1 7 2026-09-18 +61961 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +61963 SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +61965 SMILE O[C@@H]1C[C@H](N([*])C1)C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +61967 SMILE [O-]S(=O)C[C@H]([NH2+][*])C([*])=O C3H5NO3S 0 Marvin 26.1 7 2026-09-18 +61968 SMILE CCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61968 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +61968 InChIKey SSOCUKXLUZQJHU-AOVQAXKGSA-I Marvin 26.1 7 2026-09-18 +61970 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +61970 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +61970 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-18 +61973 SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 +61976 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +61977 SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 +61983 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +61983 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4/t8-,9+,10-,11+,12+/m0/s1 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +61983 InChIKey VFGFFQOPKZHQLZ-RNWYCLNJSA-J Marvin 26.1 7 2026-09-18 +61984 SMILE CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O C11H19O7P2 -3 Marvin 26.1 7 2026-09-18 +61984 InChI InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ C11H19O7P2 -3 Marvin 26.1 7 2026-09-18 +61984 InChIKey PRUWPPRJQIGKNB-ZHACJKMWSA-K Marvin 26.1 7 2026-09-18 +61985 SMILE OC1OC(=CC(=C1)C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +61985 InChI InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +61985 InChIKey MLOJGZHQNWCBAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +61987 SMILE CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2 C11H20O 0 Marvin 26.1 7 2026-09-18 +61987 InChI InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1 C11H20O 0 Marvin 26.1 7 2026-09-18 +61987 InChIKey LFYXNXGVLGKVCJ-FBIMIBRVSA-N Marvin 26.1 7 2026-09-18 +61988 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +61988 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +61988 InChIKey LUEWUZLMQUOBSB-ZLBHSGTGSA-N Marvin 26.1 7 2026-09-18 +61990 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-18 +61990 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 +61990 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-18 +61994 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 +61994 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 +61994 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 +61997 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 +61997 InChI InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-8/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 +61997 InChIKey UMRPQNDYTAXFNB-AVRUCYGASA-F Marvin 26.1 7 2026-09-18 +61998 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 +61998 InChI InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 +61998 InChIKey GBPUUSBSBGYHGL-LWVOWAJNSA-D Marvin 26.1 7 2026-09-18 +61999 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 +61999 InChI InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 +61999 InChIKey QHKUHEQURQLSFA-WAOODQFWSA-D Marvin 26.1 7 2026-09-18 +62000 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 +62000 InChI InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-12/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 +62000 InChIKey PGWHDOSYAOIVFB-QKGFAXFKSA-B Marvin 26.1 7 2026-09-18 +62001 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-18 +62001 InChI InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-12/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1 C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-18 +62001 InChIKey ANYWVBWOMFKRSV-MAMQQNSWSA-B Marvin 26.1 7 2026-09-18 +62002 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C149H258N2O78P4 -12 Marvin 26.1 7 2026-09-18 +62002 InChI InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-12/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1 C149H258N2O78P4 -12 Marvin 26.1 7 2026-09-18 +62002 InChIKey SCHCLYNSYWDAGC-BYLJMSECSA-B Marvin 26.1 7 2026-09-18 +62003 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](OC5O[C@H](COC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C155H268N2O83P4 -12 Marvin 26.1 7 2026-09-18 +62003 InChI InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-12/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1 C155H268N2O83P4 -12 Marvin 26.1 7 2026-09-18 +62003 InChIKey DNFPUONWCBGXPM-AZUGHDOASA-B Marvin 26.1 7 2026-09-18 +62004 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C162H280N2O89P4 -12 Marvin 26.1 7 2026-09-18 +62004 InChI InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-12/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1 C162H280N2O89P4 -12 Marvin 26.1 7 2026-09-18 +62004 InChIKey CEMLXOTXCUORFY-GRKFJNPXSA-B Marvin 26.1 7 2026-09-18 +62031 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +62037 SMILE OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +62037 InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +62037 InChIKey HIWPGCMGAMJNRG-FZFXURTHSA-N Marvin 26.1 7 2026-09-18 +62041 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 +62041 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 +62041 InChIKey OIMACDRJUANHTJ-XPWFQUROSA-J Marvin 26.1 7 2026-09-18 +62046 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1=O C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 +62046 InChI InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 +62046 InChIKey KCSKCIQYNAOBNQ-YBSFLMRUSA-M Marvin 26.1 7 2026-09-18 +62047 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +62047 InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17+,21+,22+,23-,27+/m0/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +62047 InChIKey BBRISSLDTUHWKG-ZORKKWTOSA-J Marvin 26.1 7 2026-09-18 +62075 SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62075 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62075 InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-18 +62077 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62077 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62077 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-18 +62090 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 +62090 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +62090 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 +62091 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 +62091 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +62091 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 +62111 SMILE CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C8H14O7 0 Marvin 26.1 7 2026-09-18 +62111 InChI InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1 C8H14O7 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +62150 InChIKey OEGPRYNGFWGMMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62208 SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +62208 InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +62208 InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62209 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 +62209 InChI InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-11/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 +62209 InChIKey YAISMNQCMHVVLO-ODFVJXNFSA-C Marvin 26.1 7 2026-09-18 +62210 SMILE Oc1ccc([nH]1)C([O-])=O C5H4NO3 -1 Marvin 26.1 7 2026-09-18 +62210 InChI InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-18 +62210 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62211 SMILE [O-]C(=O)CC#C C4H3O2 -1 Marvin 26.1 7 2026-09-18 +62211 InChI InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1 C4H3O2 -1 Marvin 26.1 7 2026-09-18 +62211 InChIKey KKAHGSQLSTUDAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62213 SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +62213 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +62213 InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +62214 SMILE Nc1ccc(O)cc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +62214 InChI InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +62214 InChIKey JANBBPTXDKFOQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +62216 SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 +62216 InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-18 +62216 InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62217 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-18 +62217 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 +62217 InChIKey QZJJDOYZVRUEDY-NRNCYQGDSA-N Marvin 26.1 7 2026-09-18 +62219 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 +62219 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 +62219 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62220 SMILE CN1C2=CC=CC(=O)C2=Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-18 +62220 InChI InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 C13H10N2O 0 Marvin 26.1 7 2026-09-18 +62220 InChIKey YNCMLFHHXWETLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62221 SMILE C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O C14H10N2O2 0 Marvin 26.1 7 2026-09-18 +62221 InChI InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3 C14H10N2O2 0 Marvin 26.1 7 2026-09-18 +62221 InChIKey WBQUROCKWAJPFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62222 SMILE CC(C)C(=O)CC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +62222 InChI InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +62222 InChIKey ZXLSKTZECNUVIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62223 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +62223 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +62223 InChIKey GVRIYIMNJGULCZ-QLFWQTQQSA-M Marvin 26.1 7 2026-09-18 +62224 SMILE CC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +62224 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +62224 InChIKey OZQAPQSEYFAMCY-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +62225 SMILE [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O C3H6NO5S2 -1 Marvin 26.1 7 2026-09-18 +62225 InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S2 -1 Marvin 26.1 7 2026-09-18 +62225 InChIKey NOKPBJYHPHHWAN-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +62226 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 +62226 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 +62226 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +62227 SMILE C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 +62227 InChI InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 +62227 InChIKey GGJFWMOVUFBSIN-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 +62230 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +62230 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +62230 InChIKey JAGVZTPGBCMIPN-LRJDVEEWSA-L Marvin 26.1 7 2026-09-18 +62233 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 +62233 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 +62233 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-18 +62234 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 +62234 InChI InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-11/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 +62234 InChIKey VCKYTGCICDTHCU-OQUIGZRYSA-C Marvin 26.1 7 2026-09-18 +62235 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 +62235 InChI InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-13/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 +62235 InChIKey IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-18 +62236 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 +62236 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 +62236 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-18 +62237 SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2 -2 Marvin 26.1 7 2026-09-18 +62241 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62241 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62241 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-18 +62242 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62242 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62242 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-18 +62243 SMILE CCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62243 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62243 InChIKey HOQIPZYVEOMJGX-FPWOLYQWSA-I Marvin 26.1 7 2026-09-18 +62244 SMILE CCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62244 InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62244 InChIKey FASAKYLWSRDQOH-PPQZQFPZSA-I Marvin 26.1 7 2026-09-18 +62245 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 +62245 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-4/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 +62245 InChIKey RRAQYLXLCYIZBB-HHKCBAECSA-J Marvin 26.1 7 2026-09-18 +62246 SMILE C[C@H](O)CP(O)([O-])=O C3H8O4P -1 Marvin 26.1 7 2026-09-18 +62246 InChI InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H8O4P -1 Marvin 26.1 7 2026-09-18 +62246 InChIKey ZFVCONUOLQASEW-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +62247 SMILE C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6O4P -1 Marvin 26.1 7 2026-09-18 +62247 InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1 C3H6O4P -1 Marvin 26.1 7 2026-09-18 +62247 InChIKey YMDXZJFXQJVXBF-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +62248 SMILE [O-]C(=O)c1cccc2nc3ccccc3nc12 C13H7N2O2 -1 Marvin 26.1 7 2026-09-18 +62248 InChI InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1 C13H7N2O2 -1 Marvin 26.1 7 2026-09-18 +62248 InChIKey JGCSKOVQDXEQHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62250 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)C1=O)C([O-])=O C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 +62250 InChI InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1 C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 +62250 InChIKey FQYJGWJSECSVLP-AZKAKUJRSA-I Marvin 26.1 7 2026-09-18 +62259 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62259 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62259 InChIKey MGSDFCKWGHNUSM-GJGMMKECSA-M Marvin 26.1 7 2026-09-18 +62262 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 C30H50O 0 Marvin 26.1 7 2026-09-18 +62262 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +62262 InChIKey MCSMMGJCXCBSKD-XCHVDQMNSA-N Marvin 26.1 7 2026-09-18 +62263 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62263 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62263 InChIKey PHTAQVMXYWFMHF-GJGMMKECSA-M Marvin 26.1 7 2026-09-18 +62265 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62265 InChI InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62265 InChIKey CFDVGUXRLQWLJX-QGTNPELVSA-M Marvin 26.1 7 2026-09-18 +62286 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-18 +62286 InChI InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-18 +62286 InChIKey BKUSIKGSPSFQAC-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +62287 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62287 InChI InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +62287 InChIKey HBBOZFUQJDYASD-QGTNPELVSA-M Marvin 26.1 7 2026-09-18 +62338 SMILE [NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O C9H10NO6P -2 Marvin 26.1 7 2026-09-18 +62338 InChI InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1 C9H10NO6P -2 Marvin 26.1 7 2026-09-18 +62338 InChIKey DCWXELXMIBXGTH-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +62346 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +62346 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +62346 InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 +62372 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62372 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62372 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-18 +62375 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62375 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62375 InChIKey XBILTLYIKDPORV-HZUXRPHDSA-J Marvin 26.1 7 2026-09-18 +62377 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62377 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +62377 InChIKey XBILTLYIKDPORV-BFGNOKPYSA-J Marvin 26.1 7 2026-09-18 +62413 SMILE C[C@@H](C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +62413 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +62413 InChIKey VOKUMXABRRXHAR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +62414 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 +62414 InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 +62414 InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-18 +62416 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 +62416 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +62416 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-18 +62417 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 +62417 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +62417 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-18 +62418 SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62418 InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62418 InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +62421 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +62421 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +62421 InChIKey JLIDBLDQVAYHNE-IBPUIESWSA-M Marvin 26.1 7 2026-09-18 +62423 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +62423 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +62423 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62432 SMILE C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +62432 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+ C15H19O4 -1 Marvin 26.1 7 2026-09-18 +62432 InChIKey JLIDBLDQVAYHNE-WEYXYWBQSA-M Marvin 26.1 7 2026-09-18 +62436 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-18 +62436 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19?,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-18 +62436 InChIKey HLVPIMVSSMJFPS-VONZRBOSSA-N Marvin 26.1 7 2026-09-18 +62437 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-18 +62437 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19+,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-18 +62437 InChIKey HLVPIMVSSMJFPS-CCXFUJSKSA-N Marvin 26.1 7 2026-09-18 +62440 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C30H50O4 0 Marvin 26.1 7 2026-09-18 +62440 InChI InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 C30H50O4 0 Marvin 26.1 7 2026-09-18 +62440 InChIKey CDDWAYFUFNQLRZ-KJVHGCRFSA-N Marvin 26.1 7 2026-09-18 +62441 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 +62441 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 +62441 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-18 +62443 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C36H57O10 -1 Marvin 26.1 7 2026-09-18 +62443 InChI InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O10 -1 Marvin 26.1 7 2026-09-18 +62443 InChIKey CZJIMKNMPZTDKL-KYCUXGCASA-M Marvin 26.1 7 2026-09-18 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InChIKey CBJRVPYJFXDQDY-YHYIZMBSSA-M Marvin 26.1 7 2026-09-18 +62447 SMILE CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H50 0 Marvin 26.1 7 2026-09-18 +62447 InChI InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 +62447 InChIKey SEXOMBPXHYAKHY-YCJSVCQFSA-N Marvin 26.1 7 2026-09-18 +62448 SMILE [O-]C(=O)c1c[nH]c2ccccc12 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +62448 InChI InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +62448 InChIKey KMAKOBLIOCQGJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62449 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-18 +62449 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-18 +62449 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-18 +62450 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-18 +62450 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-18 +62450 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-18 +62452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +62452 InChI InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +62452 InChIKey CIDHBCQEXDUWEB-HJSIMFEZSA-N Marvin 26.1 7 2026-09-18 +62455 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +62455 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +62455 InChIKey QMUXVPRGNJLGRT-PNTWTTAKSA-N Marvin 26.1 7 2026-09-18 +62456 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +62456 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +62456 InChIKey WSPRAEIJBDUDRX-FBJXRMALSA-N Marvin 26.1 7 2026-09-18 +62457 SMILE CC(C)=CCC\C(C)=C1\CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +62457 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +62457 InChIKey CKYVHRSYUPJCLG-PTZNGALWSA-N Marvin 26.1 7 2026-09-18 +62458 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +62458 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +62458 InChIKey ZEGUWBQDYDXBNS-FVFJQADASA-N Marvin 26.1 7 2026-09-18 +62459 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +62459 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +62459 InChIKey NTWLPZMPTFQYQI-FLZFTVBESA-N Marvin 26.1 7 2026-09-18 +62462 SMILE Nc1nc(O)[nH]c2ncnc12 C5H5N5O 0 Marvin 26.1 7 2026-09-18 +62462 InChI InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) C5H5N5O 0 Marvin 26.1 7 2026-09-18 +62462 InChIKey DRAVOWXCEBXPTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62463 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +62463 InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H58 0 Marvin 26.1 7 2026-09-18 +62463 InChIKey ATCICVFRSJQYDV-IFJQPPEWSA-N Marvin 26.1 7 2026-09-18 +62466 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +62466 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H56 0 Marvin 26.1 7 2026-09-18 +62466 InChIKey OAIJSZIZWZSQBC-BYUNHUQQSA-N Marvin 26.1 7 2026-09-18 +62474 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-18 +62474 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-18 +62474 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-18 +62478 SMILE C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C12H17O10 -1 Marvin 26.1 7 2026-09-18 +62478 InChI InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1 C12H17O10 -1 Marvin 26.1 7 2026-09-18 +62478 InChIKey PBUKNNGDHZLXKG-UYKOWFBBSA-M Marvin 26.1 7 2026-09-18 +62480 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 +62480 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +62480 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +62481 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-18 +62481 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-18 +62481 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-18 +62497 SMILE CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +62497 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +62497 InChIKey OLFAGKNOXHVNHG-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +62500 SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62500 InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62500 InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +62501 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc12 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 +62501 InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 +62501 InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +62505 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 +62505 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 +62505 InChIKey IKOGZSUEGBDVQU-XZXJNJSQSA-N Marvin 26.1 7 2026-09-18 +62507 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 -1 Marvin 26.1 7 2026-09-18 +62507 InChI InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/p-1/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1 C26H44NO19 -1 Marvin 26.1 7 2026-09-18 +62507 InChIKey SRHNADOZAAWYLV-VIXGDSECSA-M Marvin 26.1 7 2026-09-18 +62510 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 +62510 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 +62510 InChIKey DDXCFDOPXBPUJC-CECBSOHTSA-M Marvin 26.1 7 2026-09-18 +62514 SMILE CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +62514 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +62514 InChIKey WMOPMQRJLLIEJV-DOMZBBRYSA-N Marvin 26.1 7 2026-09-18 +62517 SMILE [O-]C(=O)CC(CC([O-])=O)C([O-])=O C6H5O6 -3 Marvin 26.1 7 2026-09-18 +62517 InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O6 -3 Marvin 26.1 7 2026-09-18 +62517 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +62523 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 +62523 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 +62523 InChIKey RLLPVAHGXHCWKJ-PKOBYXMFSA-N Marvin 26.1 7 2026-09-18 +62526 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-18 +62526 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-18 +62526 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-18 +62527 SMILE OCc1cccc(Oc2ccccc2)c1 C13H12O2 0 Marvin 26.1 7 2026-09-18 +62527 InChI InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C13H12O2 0 Marvin 26.1 7 2026-09-18 +62527 InChIKey KGANAERDZBAECK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +62531 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 +62531 InChI InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 +62531 InChIKey LLMLSUSAKZVFOA-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 +62537 SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O C8H10NO9P -1 Marvin 26.1 7 2026-09-18 +62543 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62543 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62543 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +62548 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62548 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62548 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +62554 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-18 +62554 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-18 +62554 InChIKey UVBUBMSSQKOIBE-DSLOAKGESA-K Marvin 26.1 7 2026-09-18 +62555 SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62555 InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62555 InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +62558 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62558 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62558 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-18 +62571 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28 0 Marvin 26.1 7 2026-09-18 +62573 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +62573 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +62573 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-18 +62576 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 +62576 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 +62576 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-18 +62600 SMILE OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +62600 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +62600 InChIKey RJDBNSZFZDWPFL-CECBSOHTSA-K Marvin 26.1 7 2026-09-18 +62602 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-18 +62602 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-18 +62602 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-18 +62611 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62611 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62611 InChIKey WWEOGFZEFHPUAM-UQCJFRAESA-I Marvin 26.1 7 2026-09-18 +62612 SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +62612 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +62612 InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 +62613 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62613 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62613 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-18 +62614 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62614 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62614 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-18 +62615 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62615 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62615 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +62616 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62616 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62616 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-18 +62617 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62617 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62617 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-18 +62619 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62619 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +62619 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +62620 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62620 InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +62620 InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +62621 SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +62621 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +62621 InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +62622 SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +62622 InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +62622 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62624 SMILE Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +62624 InChI InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +62624 InChIKey OTDQYOVYQQZAJL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +62626 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +62626 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +62626 InChIKey QTTNOSKSLATGQB-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +62631 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +62631 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +62631 InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +62637 SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +62637 InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 +62637 InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +62638 SMILE C[C@@H](CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +62638 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +62638 InChIKey DBXBTMSZEOQQDU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +62639 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +62639 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +62639 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-18 +62641 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 +62641 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 +62641 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +62649 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C57H99N2O32 0 Marvin 26.1 7 2026-09-18 +62727 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 +62727 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 +62727 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-18 +62735 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H52O2 0 Marvin 26.1 7 2026-09-18 +62735 InChI InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +62735 InChIKey YDNYDUBBAZTLTQ-LIVJDELJSA-N Marvin 26.1 7 2026-09-18 +62738 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-18 +62738 InChI 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InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-18 +62976 InChIKey FTNIPWXXIGNQQF-XHCCAYEESA-N Marvin 26.1 7 2026-09-18 +62989 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +62989 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +62989 InChIKey IIWDDMINEZBCTG-RUAADODMSA-I Marvin 26.1 7 2026-09-18 +63001 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +63001 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +63001 InChIKey MNYDLIUNNOCPHG-TUTZYBGQSA-I Marvin 26.1 7 2026-09-18 +63065 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 +63065 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-18 +63065 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-18 +63067 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 +63067 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 +63067 InChIKey DHNSFMNURMJEQV-OIBMWOCGSA-N Marvin 26.1 7 2026-09-18 +63069 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H45O2 -1 Marvin 26.1 7 2026-09-18 +63069 InChI InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C35H45O2 -1 Marvin 26.1 7 2026-09-18 +63069 InChIKey UGJYMKZYSUMAKJ-ZGMBEONKSA-M Marvin 26.1 7 2026-09-18 +63164 SMILE COC1=C(C=O)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H22O4 0 Marvin 26.1 7 2026-09-18 +63164 InChI InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C18H22O4 0 Marvin 26.1 7 2026-09-18 +63164 InChIKey KINNIEOBQSTCFI-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 +63166 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 +63166 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 +63166 InChIKey YEESKJGWJFYOOK-IJHYULJSSA-L Marvin 26.1 7 2026-09-18 +63167 SMILE C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +63167 InChI InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +63167 InChIKey XIMPCXFLDSKALH-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 +63168 SMILE C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +63168 InChI InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +63168 InChIKey GDXJMOGWONJRHL-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 +63177 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +63177 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +63177 InChIKey UBUHIKQRNDOKCZ-JABDUKPASA-N Marvin 26.1 7 2026-09-18 +63178 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +63178 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +63178 InChIKey TXBORCBWDUAHAC-MFHCWRBVSA-N Marvin 26.1 7 2026-09-18 +63180 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +63180 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +63180 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-18 +63184 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +63184 InChI InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +63184 InChIKey UKAIYBGRLWQHDQ-KWRVYEIKSA-N Marvin 26.1 7 2026-09-18 +63190 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +63190 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63190 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-18 +63196 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 +63196 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +63196 InChIKey FUQAYSQLAOJBBC-MXYBEHONSA-N Marvin 26.1 7 2026-09-18 +63203 SMILE CC(C)[C@H]1CCC(=C)[C@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +63203 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63203 InChIKey WRHGORWNJGOVQY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 +63205 SMILE CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +63205 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63205 InChIKey WRHGORWNJGOVQY-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 +63212 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +63212 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +63212 InChIKey GEQDRKVFKBSPSW-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +63217 SMILE CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +63217 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +63217 InChIKey CVXOCQUHJDKXHR-JFKQHRMJSA-M Marvin 26.1 7 2026-09-18 +63224 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +63224 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +63224 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +63241 SMILE CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-18 +63241 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +63241 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-18 +63243 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]123 C15H24O 0 Marvin 26.1 7 2026-09-18 +63243 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +63243 InChIKey UUWZJPBRBCIXLA-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 +63244 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]123 C15H22O 0 Marvin 26.1 7 2026-09-18 +63244 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +63244 InChIKey JWMGZDVPJPOYGL-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 +63245 SMILE Cc1ccc(O)cc1CCC1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +63245 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +63245 InChIKey ZWXONJFCJAGEBA-RRSHCKCTSA-N Marvin 26.1 7 2026-09-18 +63252 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1\CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +63252 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +63252 InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-H Marvin 26.1 7 2026-09-18 +63255 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CC=CCC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +63255 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +63255 InChIKey IFFFDKYRRUVOFP-NOQDIWQESA-H Marvin 26.1 7 2026-09-18 +63257 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CC=CCC=O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +63257 InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +63257 InChIKey XYGQIZWAZKPGNV-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +63260 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +63260 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +63260 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-18 +63262 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +63262 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +63262 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-18 +63263 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +63263 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +63263 InChIKey DLGJWSVWTWEWBJ-MUODBDBBSA-L Marvin 26.1 7 2026-09-18 +63265 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63265 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63265 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-18 +63267 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +63267 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +63267 InChIKey BUJZTFINDCQRGP-MUODBDBBSA-K Marvin 26.1 7 2026-09-18 +63268 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63268 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63268 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-18 +63269 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +63269 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +63269 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-18 +63270 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +63270 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +63270 InChIKey WJFVEEAIYIOATH-JAJWTYFOSA-L Marvin 26.1 7 2026-09-18 +63274 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +63274 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +63274 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-18 +63277 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +63277 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +63277 InChIKey FUUMLYWEEZBCQR-UINYWEPJSA-K Marvin 26.1 7 2026-09-18 +63278 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](OS([O-])(=O)=O)C=O C6H6O9S -2 Marvin 26.1 7 2026-09-18 +63278 InChI InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 C6H6O9S -2 Marvin 26.1 7 2026-09-18 +63278 InChIKey WFKZEQZRFIPKIF-UCORVYFPSA-L Marvin 26.1 7 2026-09-18 +63280 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +63280 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +63280 InChIKey DLGJWSVWTWEWBJ-UCFDOFRFSA-L Marvin 26.1 7 2026-09-18 +63282 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +63282 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +63282 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-18 +63283 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +63283 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +63283 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-18 +63303 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +63303 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +63303 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-18 +63304 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63304 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63304 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-18 +63305 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63305 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +63305 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 +63307 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO6 1 Marvin 26.1 7 2026-09-18 +63307 InChI InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 C25H44NO6 1 Marvin 26.1 7 2026-09-18 +63307 InChIKey DZGHWPQKGWXOHD-NHLONWFASA-O Marvin 26.1 7 2026-09-18 +63308 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C36H60NO11 1 Marvin 26.1 7 2026-09-18 +63308 InChI InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 C36H60NO11 1 Marvin 26.1 7 2026-09-18 +63308 InChIKey FPIDCOOKEJFXFI-WKUFBULYSA-O Marvin 26.1 7 2026-09-18 +6331 SMILE [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +6331 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +6331 InChIKey HBDWQSHEVMSFGY-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +63310 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO11 1 Marvin 26.1 7 2026-09-18 +63310 InChI InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO11 1 Marvin 26.1 7 2026-09-18 +63310 InChIKey DBTIHDIIXPQOFR-JMHKOBKLSA-O Marvin 26.1 7 2026-09-18 +63311 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C35H58NO11 1 Marvin 26.1 7 2026-09-18 +63311 InChI InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C35H58NO11 1 Marvin 26.1 7 2026-09-18 +63311 InChIKey ORPUAOXOPLNKNG-GEUQSOIWSA-O Marvin 26.1 7 2026-09-18 +63323 SMILE CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +63323 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +63323 InChIKey JGUNZIWGNMQSBM-WXUVIADPSA-M Marvin 26.1 7 2026-09-18 +63324 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +63324 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +63324 InChIKey YONQBPOWOZLKHS-HLGVZOAESA-M Marvin 26.1 7 2026-09-18 +63325 SMILE O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +63325 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +63325 InChIKey YACUBWOKTPOMNW-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +63328 SMILE Oc1c([*])c([*])c(C2=C([*])Oc3c([*])c([*])c([*])c([*])c3C2=O)c([*])c1[*] C15HO3 0 Marvin 26.1 7 2026-09-18 +63389 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +63389 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +63389 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-18 +63410 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 +63416 SMILE CC1=NC=C(CN)C(=[NH2+])N1 C6H11N4 1 Marvin 26.1 7 2026-09-18 +63416 InChI InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C6H11N4 1 Marvin 26.1 7 2026-09-18 +63416 InChIKey OZOHTVFCSKFMLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +63417 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +63417 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +63417 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-18 +63443 SMILE C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +63443 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63443 InChIKey ADIDQIZBYUABQK-RWMBFGLXSA-N Marvin 26.1 7 2026-09-18 +63444 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +63444 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63444 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-18 +63445 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +63445 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63445 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 +63446 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 +63446 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +63446 InChIKey KONGRWVLXLWGDV-BYGOPZEFSA-N Marvin 26.1 7 2026-09-18 +63447 SMILE C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +63447 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63447 InChIKey YHAJBLWYOIUHHM-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 +63458 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +63458 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +63458 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-18 +63459 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +63459 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63459 InChIKey HXPXUNQUXCHJLL-LZQQOHPBSA-N Marvin 26.1 7 2026-09-18 +63460 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +63460 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63460 InChIKey MLVSYGCURCOSKP-FXCPCPCLSA-N Marvin 26.1 7 2026-09-18 +63461 SMILE C\C(CC[C@@H]1C(=C)CC[C@H](O)C1(C)C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 +63461 InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63461 InChIKey OPDQSNQDIGJUIR-FEHKDBFISA-N Marvin 26.1 7 2026-09-18 +63462 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63462 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63462 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-18 +63463 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63463 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63463 InChIKey FPGOBAVTXMFTQR-LXERUMJASA-N Marvin 26.1 7 2026-09-18 +63464 SMILE C[C@@H]1CC[C@]2(C)CCC(C)=C(CC[C@H]3C(C)=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63466 InChIKey BVMWOSNBDNNUBA-NBANTFJXSA-N Marvin 26.1 7 2026-09-18 +63467 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63467 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63467 InChIKey JOCIRBSYAYKMEF-YDPPSCFKSA-N Marvin 26.1 7 2026-09-18 +63468 SMILE C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +63468 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63468 InChIKey DICCPNLDOZNSML-CEEMYSEHSA-N Marvin 26.1 7 2026-09-18 +63527 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 +63527 InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 +63527 InChIKey RZCIEJXAILMSQK-JXOAFFINSA-I Marvin 26.1 7 2026-09-18 +63528 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +63528 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +63528 InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +63552 SMILE CC(=O)C(=O)c1ccccc1 C9H8O2 0 Marvin 26.1 7 2026-09-18 +63552 InChI InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 C9H8O2 0 Marvin 26.1 7 2026-09-18 +63552 InChIKey BVQVLAIMHVDZEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +63553 SMILE CC(O)C(=O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +63553 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +63553 InChIKey WLVPRARCUSRDNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +63558 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 +63558 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-18 +63558 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +63559 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-18 +63559 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-18 +63559 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +63576 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +63576 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +63576 InChIKey VRKQBSISJQUWFI-QUYVBRFLSA-L Marvin 26.1 7 2026-09-18 +63590 SMILE CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +63590 InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +63590 InChIKey PPCHNRUZQWLEMF-XBOCNYGYSA-M Marvin 26.1 7 2026-09-18 +63641 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +63641 InChI InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +63641 InChIKey JCEUDJXAQHPZGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 +63656 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +63656 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +63656 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 +63658 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-18 +63658 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +63658 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 +63659 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 +63659 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +63659 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-18 +63660 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O7 -1 Marvin 26.1 7 2026-09-18 +63660 InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-18 +63660 InChIKey TUZYXOIXSAXUGO-PZAWKZKUSA-M Marvin 26.1 7 2026-09-18 +63662 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +63662 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +63662 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-18 +63663 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O4 0 Marvin 26.1 7 2026-09-18 +63663 InChI InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C22H34O4 0 Marvin 26.1 7 2026-09-18 +63663 InChIKey KHXOPJUQEGBFTQ-WDHPPJNLSA-N Marvin 26.1 7 2026-09-18 +63664 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-18 +63664 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 +63664 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-18 +63665 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 +63665 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 +63665 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-18 +63668 SMILE CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)C(O)O C20H32O2 0 Marvin 26.1 7 2026-09-18 +63668 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +63668 InChIKey CPTVDNMRGYWJCH-ONCXSQPRSA-N Marvin 26.1 7 2026-09-18 +63670 SMILE OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO9 0 Marvin 26.1 7 2026-09-18 +63670 InChI InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1 C14H17NO9 0 Marvin 26.1 7 2026-09-18 +63670 InChIKey OUSLYTBGQGKTME-TWTZXXGESA-N Marvin 26.1 7 2026-09-18 +63671 SMILE OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO10 0 Marvin 26.1 7 2026-09-18 +63671 InChI InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1 C14H17NO10 0 Marvin 26.1 7 2026-09-18 +63671 InChIKey YCPMEKOJGFYFJJ-TWTZXXGESA-N Marvin 26.1 7 2026-09-18 +63672 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +63672 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-18 +63672 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +63676 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +63676 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +63676 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 +63677 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C36H66NO12 1 Marvin 26.1 7 2026-09-18 +63677 InChI InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C36H66NO12 1 Marvin 26.1 7 2026-09-18 +63677 InChIKey CLQUUOKNEOQBSW-KEGKUKQHSA-O Marvin 26.1 7 2026-09-18 +63680 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +63680 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +63680 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-18 +63682 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +63682 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +63682 InChIKey CYXMSAANDYUEKO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 +63683 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 +63683 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +63683 InChIKey KPOGKOXAZMFZNM-ATPOGHATSA-N Marvin 26.1 7 2026-09-18 +63690 SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 +63690 InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +63690 InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-18 +63692 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-18 +63692 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-18 +63692 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-18 +63693 SMILE C\C=C/C=C(\O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 +63693 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-18 +63693 InChIKey VPGPQVKJUYKKNN-LDIADDGTSA-M Marvin 26.1 7 2026-09-18 +63694 SMILE C[NH2+]C[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +63694 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +63694 InChIKey YRCWQPVGYLYSOX-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +63696 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +63696 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63696 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +63701 SMILE CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +63701 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63701 InChIKey DYQFFTPJVWEYMH-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +63702 SMILE C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H26O 0 Marvin 26.1 7 2026-09-18 +63702 InChI InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +63702 InChIKey BLGPPSRDEKNCLT-CDWXYHGHSA-N Marvin 26.1 7 2026-09-18 +63703 SMILE CC(C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +63703 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63703 InChIKey FUCYIEXQVQJBKY-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +63704 SMILE CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +63704 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +63704 InChIKey LHYHMMRYTDARSZ-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 +63707 SMILE C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-18 +63707 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +63707 InChIKey VJVMMXUPZGOBSN-URKRXPPWSA-N Marvin 26.1 7 2026-09-18 +63708 SMILE CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(C=C)C=C3CC[C@@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +63708 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +63708 InChIKey XDSYKASBVOZOAG-QGZVKYPTSA-N Marvin 26.1 7 2026-09-18 +63709 SMILE C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +63709 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63709 InChIKey VPDZRSSKICPUEY-JEPMYXAXSA-N Marvin 26.1 7 2026-09-18 +63710 SMILE C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +63710 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63710 InChIKey UCQHFDKBUHCAFR-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 +63711 SMILE C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +63711 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +63711 InChIKey UCQHFDKBUHCAFR-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 +63712 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63712 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +63712 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-18 +63714 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +63714 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +63714 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +63715 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 +63715 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 +63715 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +63724 SMILE OC1=NC(=[NH2+])[N-]c2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c12 C20H19N5O6 -2 Marvin 26.1 7 2026-09-18 +63724 InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H7,21,22,23,24,25,26,27,28,29,30,31)/p-2/t13-/m0/s1 C20H19N5O6 -2 Marvin 26.1 7 2026-09-18 +63724 InChIKey MHOKZADPGPVIBF-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +63727 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +63727 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +63727 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +63740 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +63740 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +63740 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-18 +63775 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H82O10 0 Marvin 26.1 7 2026-09-18 +63775 InChI InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 C45H82O10 0 Marvin 26.1 7 2026-09-18 +63775 InChIKey FYKCSQSTKDUTFT-KMILUJHCSA-N Marvin 26.1 7 2026-09-18 +63796 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 +63796 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 +63796 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-18 +63813 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +63813 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +63813 InChIKey WYJWVZZCMBUPSP-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 +63837 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 +63837 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +63837 InChIKey MNRHZPCIEGLWGK-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 +63838 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +63838 InChI InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +63838 InChIKey LFFHZNXDGBQZCO-GXKBHXPCSA-N Marvin 26.1 7 2026-09-18 +63863 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 +63863 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 +63863 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O Marvin 26.1 7 2026-09-18 +63867 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCC C24H47NO3 0 Marvin 26.1 7 2026-09-18 +63867 InChI InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 C24H47NO3 0 Marvin 26.1 7 2026-09-18 +63867 InChIKey NPRJSFWNFTXXQC-QFWQFVLDSA-N Marvin 26.1 7 2026-09-18 +63892 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 +63892 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-18 +63892 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 +63893 SMILE C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 +63893 InChI InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H24O 0 Marvin 26.1 7 2026-09-18 +63893 InChIKey NLCQRJBYGGWZRQ-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 +63902 SMILE CC(C)[C@]12C[C@H]1[C@H](C)[C@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 +63902 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +63902 InChIKey DZVXRFMREAADPP-AXTSPUMRSA-N Marvin 26.1 7 2026-09-18 +63904 SMILE OCCCCCCCCCCCCCC(O)CC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 +63904 InChI InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 +63904 InChIKey ZGYXOTYZKRXDBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +63906 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +63906 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +63906 InChIKey GGCLNOIGPMGLDB-GYKMGIIDSA-N Marvin 26.1 7 2026-09-18 +63910 SMILE CC(C)CCCO C6H14O 0 Marvin 26.1 7 2026-09-18 +63910 InChI InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-18 +63910 InChIKey PCWGTDULNUVNBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +63931 SMILE C[C@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +63931 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +63931 InChIKey LHQIJBMDNUYRAM-DZSWIPIPSA-O Marvin 26.1 7 2026-09-18 +63950 SMILE [O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 +63950 InChI InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/b14-13+ C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 +63950 InChIKey APPAXLRBULXMAH-BUHFOSPRSA-L Marvin 26.1 7 2026-09-18 +63955 SMILE [O-]S(=O)(=O)c1cccc(c1)N=C1NC(=[NH2+])N=C(Cl)[N-]1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 +63955 InChI InChI=1S/C9H7ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H3-,11,12,13,14,15,16,17,18)/q-1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 +63955 InChIKey OCRGXRJGXUQZOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64011 SMILE [O-]C(=O)C\C=C/C(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +64011 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 +64011 InChIKey QTHJXLFFFTVYJC-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +64016 SMILE O\C(=C\C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +64016 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 +64016 InChIKey JBEBGTMCZIGUTK-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 +64032 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(O)=NCCO C20H37NO2 0 Marvin 26.1 7 2026-09-18 +64032 InChI InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- C20H37NO2 0 Marvin 26.1 7 2026-09-18 +64032 InChIKey KQXDGUVSAAQARU-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 +64074 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +64074 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +64074 InChIKey IDBZKGQRLBFUFQ-VPHRTNKSSA-L Marvin 26.1 7 2026-09-18 +64075 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +64075 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +64075 InChIKey IDBZKGQRLBFUFQ-MTKBYBFRSA-L Marvin 26.1 7 2026-09-18 +64076 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +64076 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +64076 InChIKey SZKXTJUOKARGIY-VPHRTNKSSA-J Marvin 26.1 7 2026-09-18 +64077 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +64077 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +64077 InChIKey SZKXTJUOKARGIY-MTKBYBFRSA-J Marvin 26.1 7 2026-09-18 +64090 SMILE CC(C)(C)OO C4H10O2 0 Marvin 26.1 7 2026-09-18 +64090 InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +64090 InChIKey CIHOLLKRGTVIJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64124 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H40NO3 1 Marvin 26.1 7 2026-09-18 +64124 InChI InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C18H40NO3 1 Marvin 26.1 7 2026-09-18 +64124 InChIKey AERBNCYCJBRYDG-KSZLIROESA-O Marvin 26.1 7 2026-09-18 +64180 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O3 0 Marvin 26.1 7 2026-09-18 +64180 InChI InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H88O3 0 Marvin 26.1 7 2026-09-18 +64180 InChIKey LIOKNOIJMJKVCG-RDSVHMIISA-N Marvin 26.1 7 2026-09-18 +64181 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O3 0 Marvin 26.1 7 2026-09-18 +64181 InChI InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H90O3 0 Marvin 26.1 7 2026-09-18 +64181 InChIKey XCOXSBLQZPFVGK-RGIWONJESA-N Marvin 26.1 7 2026-09-18 +64182 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O4 0 Marvin 26.1 7 2026-09-18 +64182 InChI InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H90O4 0 Marvin 26.1 7 2026-09-18 +64182 InChIKey VLMQNHNMQVLPQI-AVRCVIBKSA-N Marvin 26.1 7 2026-09-18 +64183 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C59H92O4 0 Marvin 26.1 7 2026-09-18 +64183 InChI InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H92O4 0 Marvin 26.1 7 2026-09-18 +64183 InChIKey QNTNKSLOFHEFPK-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 +64221 SMILE CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +64221 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +64221 InChIKey IQBGVZDRJBTLDN-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 +64223 SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +64223 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +64223 InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64224 SMILE CC(O)CCC(CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 +64224 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +64224 InChIKey NQYDFAGFKCSWGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64225 SMILE C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 +64225 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +64225 InChIKey NQYDFAGFKCSWGI-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 +64226 SMILE C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 +64226 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +64226 InChIKey NQYDFAGFKCSWGI-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 +64229 SMILE CC1CCC(COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +64229 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64229 InChIKey BBKYOZJVRPOMGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64230 SMILE C[C@@H]1CC[C@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +64230 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64230 InChIKey BBKYOZJVRPOMGL-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 +64232 SMILE C[C@H]1CC[C@@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +64232 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64232 InChIKey BBKYOZJVRPOMGL-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +64234 SMILE CC(=C)C(CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 +64234 InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +64234 InChIKey NJOIWWRMLFSDTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64235 SMILE C\C(CO)=C/CC\C(C)=C\CO C10H18O2 0 Marvin 26.1 7 2026-09-18 +64235 InChI InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ C10H18O2 0 Marvin 26.1 7 2026-09-18 +64235 InChIKey PREUOUJFXMCMSJ-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +64236 SMILE C\C(CC\C=C(/C)C=O)=C/CO C10H16O2 0 Marvin 26.1 7 2026-09-18 +64236 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +64236 InChIKey FRKZCCBKUZTFCA-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +64238 SMILE C\C(CO)=C/CC\C(C)=C\C=O C10H16O2 0 Marvin 26.1 7 2026-09-18 +64238 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +64238 InChIKey WTWGQWLNUNSMGM-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +64239 SMILE C\C(CC\C=C(/C)C=O)=C/C=O C10H14O2 0 Marvin 26.1 7 2026-09-18 +64239 InChI InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C10H14O2 0 Marvin 26.1 7 2026-09-18 +64239 InChIKey GRHWFPUCRVCMRY-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +64240 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +64240 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +64240 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-18 +64241 SMILE C[C@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +64241 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +64241 InChIKey FNKQXYHWGSIFBK-MRKVFDINSA-O Marvin 26.1 7 2026-09-18 +64253 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C38H58O4 0 Marvin 26.1 7 2026-09-18 +64253 InChI InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+ C38H58O4 0 Marvin 26.1 7 2026-09-18 +64253 InChIKey ZQXNZNKHQXLVCV-HGJBZHBGSA-N Marvin 26.1 7 2026-09-18 +64254 SMILE Oc1ccc(O)c2cc(ccc12)C([O-])=O C11H7O4 -1 Marvin 26.1 7 2026-09-18 +64254 InChI InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-18 +64254 InChIKey HVZYIHBMRFYBRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64258 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C36H66NO13 1 Marvin 26.1 7 2026-09-18 +64258 InChI InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1 C36H66NO13 1 Marvin 26.1 7 2026-09-18 +64258 InChIKey MWFRKHPRXPSWNT-QNPWSHAKSA-O Marvin 26.1 7 2026-09-18 +64259 SMILE C\C(C=O)=C/CCC(C)(O)C=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +64259 InChI InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +64259 InChIKey HRVZNWRZLYDLBU-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +64261 SMILE O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3 C15H25N2O 1 Marvin 26.1 7 2026-09-18 +64261 InChI InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-18 +64261 InChIKey JYIJIIVLEOETIQ-XDQVBPFNSA-O Marvin 26.1 7 2026-09-18 +64262 SMILE OC1[C@@H]2C[C@@H](CN3[C@@H]2CCCC3=O)[C@@H]2CCCC[NH+]12 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +64262 InChI InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +64262 InChIKey LCORZQTZVFOPGT-IZADBBIGSA-O Marvin 26.1 7 2026-09-18 +64263 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-18 +64263 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-18 +64263 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64266 SMILE CC12C3CC(CC13)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 +64266 InChI InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +64266 InChIKey RRBYUSWBLVXTQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64267 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 +64267 InChI InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H9,37,39,40,41,42,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 +64267 InChIKey PQADQNOTYWOPEF-XVKAKHOPSA-J Marvin 26.1 7 2026-09-18 +64268 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H68NO13 1 Marvin 26.1 7 2026-09-18 +64268 InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C37H68NO13 1 Marvin 26.1 7 2026-09-18 +64268 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-O Marvin 26.1 7 2026-09-18 +64270 SMILE OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O C14H13O7 -1 Marvin 26.1 7 2026-09-18 +64270 InChI InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C14H13O7 -1 Marvin 26.1 7 2026-09-18 +64270 InChIKey BAUPPZJHTWBQAS-ZZWXXDIBSA-M Marvin 26.1 7 2026-09-18 +64274 SMILE CC(=C)C1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +64274 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-18 +64274 InChIKey ZZVPZXLETLTSEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64278 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +64278 InChI InChI=1S/C29H23ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H4-,33,34,35,36,37,40,41,42,43,44,45,46,47,48)/q-1/p-3 C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +64278 InChIKey HGCKUBCDMMZCEL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +64279 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C37H68NO12 1 Marvin 26.1 7 2026-09-18 +64279 InChI InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 C37H68NO12 1 Marvin 26.1 7 2026-09-18 +64279 InChIKey IDRYSCOQVVUBIJ-PPGFLMPOSA-O Marvin 26.1 7 2026-09-18 +64280 SMILE CC(C)=CC\C=C(/C)C=C C10H16 0 Marvin 26.1 7 2026-09-18 +64280 InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ C10H16 0 Marvin 26.1 7 2026-09-18 +64280 InChIKey IHPKGUQCSIINRJ-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 +64282 SMILE C\C(C=C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C C20H32 0 Marvin 26.1 7 2026-09-18 +64282 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +64282 InChIKey VJVMMXUPZGOBSN-ZMYBETPQSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1 C19H19N5O6 0 Marvin 26.1 7 2026-09-18 +64286 InChIKey JSTYUEOJPRFLHR-SCFUHWHPSA-N Marvin 26.1 7 2026-09-18 +64292 SMILE COc1cc(\C=C\COC([*])=O)ccc1O C11H11O4 0 Marvin 26.1 7 2026-09-18 +64294 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O2 0 Marvin 26.1 7 2026-09-18 +64294 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +64294 InChIKey YIKKMWSQVKJCOP-ABXCMAEBSA-N Marvin 26.1 7 2026-09-18 +64315 SMILE CC1=CN2C(N1)=Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C2=O C13H13N5O7P -1 Marvin 26.1 7 2026-09-18 +64335 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-18 +64335 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-18 +64335 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +64344 SMILE CC(=O)c1c(O)cc(O)cc1O C8H8O4 0 Marvin 26.1 7 2026-09-18 +64344 InChI InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 C8H8O4 0 Marvin 26.1 7 2026-09-18 +64344 InChIKey XLEYFDVVXLMULC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64351 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +64351 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +64351 InChIKey GUBGYTABKSRVRQ-OKIQBEFVSA-N Marvin 26.1 7 2026-09-18 +64353 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 +64353 InChI InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-6/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 +64353 InChIKey OGVYJNPFVHQJJS-CFRASDGPSA-H Marvin 26.1 7 2026-09-18 +64361 SMILE C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 +64361 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +64361 InChIKey PHWISBHSBNDZDX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +64379 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 +64381 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +64396 SMILE CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO6P 0 Marvin 26.1 7 2026-09-18 +64396 InChI InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,26,28H,5-11,14-25H2,1-4H3/b13-12-/t26-/m1/s1 C26H54NO6P 0 Marvin 26.1 7 2026-09-18 +64396 InChIKey XWYSLMAMRKYUFH-HTOVTZSWSA-N Marvin 26.1 7 2026-09-18 +64428 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +64479 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +64482 SMILE C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C10H18NO8P 0 Marvin 26.1 7 2026-09-18 +64489 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C22H46NO7P 0 Marvin 26.1 7 2026-09-18 +64489 InChI InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-18 +64489 InChIKey VXUOFDJKYGDUJI-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 +64496 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H52NO6P 0 Marvin 26.1 7 2026-09-18 +64496 InChI InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1 C24H52NO6P 0 Marvin 26.1 7 2026-09-18 +64496 InChIKey VLBPIWYTPAXCFJ-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 +64530 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 +64530 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 +64530 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +64531 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-18 +64531 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-18 +64531 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-18 +64552 SMILE CCC(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +64552 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +64552 InChIKey AFENDNXGAFYKQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64555 SMILE OC\C=C\c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +64555 InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C9H10O2 0 Marvin 26.1 7 2026-09-18 +64555 InChIKey PTNLHDGQWUGONS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +64557 SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 +64557 InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-18 +64557 InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +64558 SMILE CSCCC([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +64558 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +64558 InChIKey FFEARJCKVFRZRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64563 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +64572 SMILE C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H16NO8P 0 Marvin 26.1 7 2026-09-18 +64573 SMILE C[NH2+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H14NO8P 0 Marvin 26.1 7 2026-09-18 +64583 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6P 0 Marvin 26.1 7 2026-09-18 +64612 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H12NO8P 0 Marvin 26.1 7 2026-09-18 +64615 SMILE [*]C(=O)OC[C@H](COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +64642 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +64642 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +64642 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-18 +64643 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-18 +64643 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-18 +64643 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-18 +64675 SMILE [O-]C(=O)C(=O)C=CCC(=O)c1ccccc1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 +64675 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 +64675 InChIKey QPGAZPBFRAAJBD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64677 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-18 +64677 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-18 +64677 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-18 +64683 SMILE OC[C@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 +64688 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 +64688 InChI InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +64688 InChIKey SVAPNGMAOHQQFJ-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 +64691 SMILE C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H24O 0 Marvin 26.1 7 2026-09-18 +64691 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +64691 InChIKey PIUSZJFEZXYOAT-QTVXIADOSA-N Marvin 26.1 7 2026-09-18 +64716 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +64717 SMILE OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-18 +64717 InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6+ C6H14O8P -1 Marvin 26.1 7 2026-09-18 +64717 InChIKey LLCSXHMJULHSJN-OLQVQODUSA-M Marvin 26.1 7 2026-09-18 +64718 SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 +64719 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([*])=O C6H15N4O 2 Marvin 26.1 7 2026-09-18 +64720 SMILE [NH3+][C@@H](CC([O-])=O)C([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +64721 SMILE [NH3+][C@@H](CCC([O-])=O)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 +64722 SMILE NC(=O)CC[C@H]([NH3+])C([*])=O C5H10N2O2 1 Marvin 26.1 7 2026-09-18 +64723 SMILE [NH3+]CC([*])=O C2H5NO 1 Marvin 26.1 7 2026-09-18 +64731 SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 +64738 SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 +64739 SMILE C[C@@H](O)[C@H]([NH3+])C([*])=O C4H9NO2 1 Marvin 26.1 7 2026-09-18 +64741 SMILE CC(C)[C@H]([NH3+])C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 +64743 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C12H17O16P2 -2 Marvin 26.1 7 2026-09-18 +64755 SMILE [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 +64755 InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 +64755 InChIKey KCXVZYZYPLLWCC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +64757 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO C19H38O4 0 Marvin 26.1 7 2026-09-18 +64757 InChI InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1 C19H38O4 0 Marvin 26.1 7 2026-09-18 +64757 InChIKey QHZLMUACJMDIAE-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 +64760 SMILE OC[C@@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 +64765 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +64765 InChI InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +64765 InChIKey ZWZWYGMENQVNFU-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +64771 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12P -1 Marvin 26.1 7 2026-09-18 +64781 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C38H63O6P -2 Marvin 26.1 7 2026-09-18 +64781 InChI InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1 C38H63O6P -2 Marvin 26.1 7 2026-09-18 +64781 InChIKey CVJYKALOCTYTRR-HNNRUBMXSA-L Marvin 26.1 7 2026-09-18 +64782 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +64782 InChI InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +64782 InChIKey PLQMEXSCSAIXGB-SAXRGWBVSA-M Marvin 26.1 7 2026-09-18 +64783 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 +64783 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +64783 InChIKey CZSSHKCZSDDOAH-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 +64784 SMILE CC1=CC(=O)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +64784 InChI InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17-,19+,23+,24+,25-,29+/m0/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +64784 InChIKey QRPFCCJPSQOMPY-WNZSEHGDSA-I Marvin 26.1 7 2026-09-18 +64785 SMILE CC1=CC(=O)O[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 +64785 InChI InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17-,18-,23-,24-,25+,29-/m1/s1 C31H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 +64785 InChIKey QVDBPCIECHFDHZ-GBKDGTAPSA-I Marvin 26.1 7 2026-09-18 +64786 SMILE CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64786 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64786 InChIKey UNOCSJVDJYDPTN-FWWHASMVSA-N Marvin 26.1 7 2026-09-18 +64787 SMILE CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64787 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +64787 InChIKey UNOCSJVDJYDPTN-XSSZXYGBSA-N Marvin 26.1 7 2026-09-18 +64789 SMILE OC1CCC(=CC(=O)C([O-])=O)C=C1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +64789 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +64789 InChIKey MPMDLNLJFJLITQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64790 SMILE OC1CCC(CC(=O)C([O-])=O)C=C1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 +64790 InChI InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 +64790 InChIKey ABMPOYCAXJZJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +64791 SMILE [NH3+]C(CC1CCC(O)C=C1)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-18 +64791 InChI InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13) C9H15NO3 0 Marvin 26.1 7 2026-09-18 +64791 InChIKey IDAZNKKJQCQDMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +64792 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-18 +64792 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-18 +64792 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 +64793 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-18 +64793 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-18 +64793 InChIKey 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InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +64925 InChIKey MYWAIWDQTCHPTH-LJAIZBFVSA-M Marvin 26.1 7 2026-09-18 +64940 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO12P -1 Marvin 26.1 7 2026-09-18 +64941 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO11P -1 Marvin 26.1 7 2026-09-18 +64971 SMILE CC(C)C(=C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O C30H44O2 0 Marvin 26.1 7 2026-09-18 +64971 InChI InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19,21,24,26-28H,3,12-18H2,1-2,4-7H3/b9-8+/t21-,24+,26-,27+,28+,29+,30-/m1/s1 C30H44O2 0 Marvin 26.1 7 2026-09-18 +64971 InChIKey BHQJNSKSHBXZQJ-UUIIXSECSA-N Marvin 26.1 7 2026-09-18 +64975 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C C46H80O2 0 Marvin 26.1 7 2026-09-18 +64975 InChI InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1 C46H80O2 0 Marvin 26.1 7 2026-09-18 +64975 InChIKey DCWBURAGFIEWDG-GBMCFCNUSA-N Marvin 26.1 7 2026-09-18 +64976 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=CC=C2C1)[C@H](C)\C=C\[C@H](C)C(C)C C44H74O2 0 Marvin 26.1 7 2026-09-18 +64976 InChI InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1 C44H74O2 0 Marvin 26.1 7 2026-09-18 +64976 InChIKey OJDWINNMESMCGK-NXCSPJMSSA-N Marvin 26.1 7 2026-09-18 +64981 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 +64981 InChI InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-3/t13-,15-,16?/m0/s1 C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 +64981 InChIKey IYKWLNJKMRZQJG-JFXOEICMSA-K Marvin 26.1 7 2026-09-18 +64982 SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 +64997 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16P -1 Marvin 26.1 7 2026-09-18 +64998 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 +64998 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 +64998 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +64999 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-18 +64999 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-18 +64999 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +65002 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-18 +65002 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-18 +65002 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-18 +65003 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +65003 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +65003 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-18 +65004 SMILE COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 +65004 InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 +65004 InChIKey PUETUDUXMCLALY-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 +65010 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-18 +65010 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-18 +65010 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-18 +65015 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-18 +65015 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-18 +65015 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-18 +65016 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-18 +65016 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-18 +65016 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-18 +65028 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +65028 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +65028 InChIKey NSKGQURZWSPSBC-VVPCINPTSA-R Marvin 26.1 7 2026-09-18 +65030 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-18 +65030 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-18 +65030 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-18 +65031 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-18 +65031 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-18 +65031 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 +65032 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +65032 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +65032 InChIKey FZMIVISXXWRICN-SKNXHYNKSA-O Marvin 26.1 7 2026-09-18 +65034 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +65034 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +65034 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-18 +65036 SMILE CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H17N2 1 Marvin 26.1 7 2026-09-18 +65036 InChI InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1 C16H17N2 1 Marvin 26.1 7 2026-09-18 +65036 InChIKey CATKRDCRCIXECQ-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +65037 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-18 +65037 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +65037 InChIKey BGVUIJDZTQIJIO-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +65040 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +65040 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +65040 InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-18 +65042 SMILE C[NH+]1CC(C)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2 1 Marvin 26.1 7 2026-09-18 +65042 InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +65042 InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O Marvin 26.1 7 2026-09-18 +65045 SMILE C[C@@H]1C[C@H]2[C@@H](CC3=CNc4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +65045 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +65045 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-18 +65052 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +65052 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +65052 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 +65055 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C28H51O13P -1 Marvin 26.1 7 2026-09-18 +65059 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +65059 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +65059 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 +65060 SMILE CCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +65060 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b8-7-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +65060 InChIKey GIIFECKTWKZXGU-FJXLYLFVSA-I Marvin 26.1 7 2026-09-18 +65063 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 +65063 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 +65063 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 +65066 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 +65066 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 +65066 InChIKey YRIPSPRNAZBQAG-VFEJOPGXSA-M Marvin 26.1 7 2026-09-18 +65067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O C55H88O8P -1 Marvin 26.1 7 2026-09-18 +65067 InChI InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C55H88O8P -1 Marvin 26.1 7 2026-09-18 +65067 InChIKey UXICLCQXEMXOGQ-JOAXIEPRSA-M Marvin 26.1 7 2026-09-18 +65068 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-18 +65068 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-18 +65068 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 +65069 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H16N2O3 2 Marvin 26.1 7 2026-09-18 +65069 InChI InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C6H16N2O3 2 Marvin 26.1 7 2026-09-18 +65069 InChIKey DTFAJAKTSMLKAT-JDCCYXBGSA-P Marvin 26.1 7 2026-09-18 +65070 SMILE [NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O C7H19N3O2 2 Marvin 26.1 7 2026-09-18 +65070 InChI InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1 C7H19N3O2 2 Marvin 26.1 7 2026-09-18 +65070 InChIKey KFJYMJZJSUORBX-LURJTMIESA-P Marvin 26.1 7 2026-09-18 +65071 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +65071 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +65071 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 +65072 SMILE [NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-18 +65072 InChI InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C8H21N3O2 2 Marvin 26.1 7 2026-09-18 +65072 InChIKey ICLFWLHIBPQMFT-ZETCQYMHSA-P Marvin 26.1 7 2026-09-18 +65073 SMILE CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C20H42NO2 1 Marvin 26.1 7 2026-09-18 +65073 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-18 +65073 InChIKey FVOLNXKBISLPQY-IBGZPJMESA-O Marvin 26.1 7 2026-09-18 +65074 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC C46H92NO4 -1 Marvin 26.1 7 2026-09-18 +65074 InChI InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/p-1/t43-,44+,46-/m0/s1 C46H92NO4 -1 Marvin 26.1 7 2026-09-18 +65074 InChIKey XXCJZFVZHPNILU-DTLWHLCPSA-M Marvin 26.1 7 2026-09-18 +65076 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H30N4O6 4 Marvin 26.1 7 2026-09-18 +65076 InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H30N4O6 4 Marvin 26.1 7 2026-09-18 +65076 InChIKey SYJXFKPQNSDJLI-HKEUSBCWSA-R Marvin 26.1 7 2026-09-18 +65077 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +65077 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +65077 InChIKey PGBHMTALBVVCIT-VZXHOKRSSA-T Marvin 26.1 7 2026-09-18 +65078 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 +65078 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 +65078 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +65079 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 +65079 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-18 +65079 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-18 +65080 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 +65080 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 +65080 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-18 +65081 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-18 +65081 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-18 +65081 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +65082 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 +65082 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 +65082 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-18 +65084 SMILE CCCCCCCCCCCCCCCCC(O)C=O C18H36O2 0 Marvin 26.1 7 2026-09-18 +65084 InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h17-18,20H,2-16H2,1H3 C18H36O2 0 Marvin 26.1 7 2026-09-18 +65084 InChIKey UXRGRFSIHMNRDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +65085 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +65085 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +65085 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-18 +65086 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C26H49N6O15 1 Marvin 26.1 7 2026-09-18 +65086 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-18 +65086 InChIKey YGLNWHGPOZHVMV-BHZFYAMWSA-O Marvin 26.1 7 2026-09-18 +65089 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO11P -2 Marvin 26.1 7 2026-09-18 +65089 InChI InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-2/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO11P -2 Marvin 26.1 7 2026-09-18 +65089 InChIKey ORSGBBKDFSRJSQ-PCIXLOPBSA-L Marvin 26.1 7 2026-09-18 +65091 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO11P -2 Marvin 26.1 7 2026-09-18 +65091 InChI InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-2/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO11P -2 Marvin 26.1 7 2026-09-18 +65091 InChIKey SJUUDDANVVUTJD-LOTZUYGHSA-L Marvin 26.1 7 2026-09-18 +65094 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-18 +65094 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-2/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-18 +65094 InChIKey XYCNASUKVOVNSX-JZZCRTNLSA-L Marvin 26.1 7 2026-09-18 +65097 SMILE CCCCCCCCCCCCCCC(O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 +65097 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +65097 InChIKey JGHSBPIZNUXPLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +65102 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +65107 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C34H68NO4 -1 Marvin 26.1 7 2026-09-18 +65107 InChI InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/p-1/t31-,32+,34-/m0/s1 C34H68NO4 -1 Marvin 26.1 7 2026-09-18 +65107 InChIKey IVBULNXGVIHEKN-MVIDNBQJSA-M Marvin 26.1 7 2026-09-18 +65111 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +65115 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +65115 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +65115 InChIKey FYBVHNZJDVUVLJ-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 +65117 SMILE C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-18 +65117 InChI InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-2/t8-,10-,11-,12-/m1/s1 C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-18 +65117 InChIKey FOYCPAILIPEVBT-HJQYOEGKSA-L Marvin 26.1 7 2026-09-18 +65211 SMILE CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-18 +65211 InChI InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-18 +65211 InChIKey IJFVSSZAOYLHEE-SSEXGKCCSA-N Marvin 26.1 7 2026-09-18 +65213 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +65214 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 +65218 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H]1O C10H16O12P -1 Marvin 26.1 7 2026-09-18 +65221 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC C25H46O13P -1 Marvin 26.1 7 2026-09-18 +65221 InChI InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/p-1/t17-,20-,21-,22+,23-,24-,25-/m1/s1 C25H46O13P -1 Marvin 26.1 7 2026-09-18 +65221 InChIKey UPUKKDCTWWVPCJ-OZRWLNDDSA-M Marvin 26.1 7 2026-09-18 +65222 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCC C32H60NO8 -1 Marvin 26.1 7 2026-09-18 +65222 InChI InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/p-1/b21-19+/t25-,26+,27+,29+,30-,31+,32+/m0/s1 C32H60NO8 -1 Marvin 26.1 7 2026-09-18 +65222 InChIKey LCEXEEHGNKGJES-KHEBUCLESA-M Marvin 26.1 7 2026-09-18 +65244 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +65244 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 +65244 InChIKey NBZANZVJRKXVBH-NHWXEJKLSA-N Marvin 26.1 7 2026-09-18 +65249 SMILE [NH3+]CCCC[C@H]([NH3+])C([*])=O C6H15N2O 2 Marvin 26.1 7 2026-09-18 +65250 SMILE [NH3+][C@@H](CS)C([*])=O C3H7NOS 1 Marvin 26.1 7 2026-09-18 +65263 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])([*])=O)N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C20H24N4O14P2 -2 Marvin 26.1 7 2026-09-18 +65264 SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +65280 SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 +65285 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +65286 SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5S 0 Marvin 26.1 7 2026-09-18 +65295 SMILE [O-]C(=O)c1ccccc1C(=O)N[*] C8H5NO3 -1 Marvin 26.1 7 2026-09-18 +65296 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +6530 SMILE CC12CCCC(C)(C)C3C(CCC13)C2=C C15H24 0 Marvin 26.1 7 2026-09-18 +6530 InChI InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +6530 InChIKey PDSNLYSELAIEBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +65314 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1C1=CNC(=O)NC1=O C9H10N2O8P -1 Marvin 26.1 7 2026-09-18 +65315 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=O C9H10N2O8P -1 Marvin 26.1 7 2026-09-18 +65317 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +65341 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +65341 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +65341 InChIKey KGIJOOYOSFUGPC-XTDASVJISA-M Marvin 26.1 7 2026-09-18 +65342 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +65342 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +65342 InChIKey MEASLHGILYBXFO-XTDASVJISA-M Marvin 26.1 7 2026-09-18 +6570 SMILE CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 +6570 InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +6570 InChIKey MQYXUWHLBZFQQO-QGTGJCAVSA-N Marvin 26.1 7 2026-09-18 +65737 SMILE COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-18 +65737 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ C20H18O5 0 Marvin 26.1 7 2026-09-18 +65737 InChIKey HJTVQHVGMGKONQ-LUZURFALSA-N Marvin 26.1 7 2026-09-18 +6641 SMILE COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(O)c4-c2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-18 +6641 InChI InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +6641 InChIKey YLRXAIKMLINXQY-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +66470 SMILE C1Oc2ccc(cc2O1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1 C20H18O6 0 Marvin 26.1 7 2026-09-18 +66470 InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 C20H18O6 0 Marvin 26.1 7 2026-09-18 +66470 InChIKey PEYUIKBAABKQKQ-AFHBHXEDSA-N Marvin 26.1 7 2026-09-18 +66878 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +66878 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +66878 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +66879 SMILE O=CCCC(=O)c1cccnc1 C9H9NO2 0 Marvin 26.1 7 2026-09-18 +66879 InChI InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C9H9NO2 0 Marvin 26.1 7 2026-09-18 +66879 InChIKey CFONOJVUTZAMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +66881 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 +66881 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 +66881 InChIKey YRIPSPRNAZBQAG-VSQGLHABSA-M Marvin 26.1 7 2026-09-18 +66882 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +66882 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +66882 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +66884 SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +66887 SMILE O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 +66887 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3- C9H8O6 -2 Marvin 26.1 7 2026-09-18 +66887 InChIKey RFENOVFRMPRRJI-YDCWOTKKSA-L Marvin 26.1 7 2026-09-18 +66888 SMILE O\C(=C/C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 +66888 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3- C9H6O6 -2 Marvin 26.1 7 2026-09-18 +66888 InChIKey WCJYZUFKKTYNLB-ARITWGJRSA-L Marvin 26.1 7 2026-09-18 +66893 SMILE Oc1ccc(cn1)C(=O)CCC([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +66893 InChI InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +66893 InChIKey OMAJIMAYOJBLJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +66896 SMILE CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 +66896 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 +66896 InChIKey UDJVKSCOEHSXBZ-LDWIPMOCSA-N Marvin 26.1 7 2026-09-18 +66898 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +66898 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +66898 InChIKey QPRQNCDEPWLQRO-NIKQCJNBSA-N Marvin 26.1 7 2026-09-18 +669 SMILE CC(O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +669 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +669 InChIKey WAPNOHKVXSQRPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +66905 SMILE OC[C@H]1O[C@@H](Oc2cc3O\C(=C/c4ccc(O)c(O)c4)C(=O)c3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 +66905 InChI InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 +66905 InChIKey AMJCTDBATIKENQ-YRDFTBLNSA-N Marvin 26.1 7 2026-09-18 +66907 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=Cc4cc(O)c(O)c(O)c4)C(=O)c3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O12 0 Marvin 26.1 7 2026-09-18 +66907 InChI InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/t14-,18-,19+,20-,21-/m1/s1 C21H20O12 0 Marvin 26.1 7 2026-09-18 +66907 InChIKey SFXSFWVZPKEDPA-LNCSSOGTSA-N Marvin 26.1 7 2026-09-18 +66909 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 +66909 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 +66909 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-18 +66914 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +66914 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +66914 InChIKey HSCJRCZFDFQWRP-ABVWGUQPSA-K Marvin 26.1 7 2026-09-18 +66915 SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +66915 InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +66915 InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-18 +66918 SMILE CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +66918 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +66918 InChIKey ZKQRGSXITBHHPC-VVQHAZRASA-N Marvin 26.1 7 2026-09-18 +66926 SMILE [O-][N+](=O)c1ccc(C=O)cc1 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InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +67026 InChIKey IXAQOQZEOGMIQS-SSQFXEBMSA-M Marvin 26.1 7 2026-09-18 +67027 SMILE CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C38H77NO3 0 Marvin 26.1 7 2026-09-18 +67027 InChI InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1 C38H77NO3 0 Marvin 26.1 7 2026-09-18 +67027 InChIKey ZWAUSWHRQBSECP-PQQNNWGCSA-N Marvin 26.1 7 2026-09-18 +67029 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C38H76NO4 -1 Marvin 26.1 7 2026-09-18 +67029 InChI InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)/p-1/t35-,36+,38-/m0/s1 C38H76NO4 -1 Marvin 26.1 7 2026-09-18 +67029 InChIKey HFJJUTILDZFUOE-BEAALGTASA-M Marvin 26.1 7 2026-09-18 +67031 SMILE CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +67031 InChI InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +67031 InChIKey UXVRTOKOJOMENI-WLPVFMORSA-M Marvin 26.1 7 2026-09-18 +67033 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C36H73NO3 0 Marvin 26.1 7 2026-09-18 +67033 InChI InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1 C36H73NO3 0 Marvin 26.1 7 2026-09-18 +67033 InChIKey KZTJQXAANJHSCE-OIDHKYIRSA-N Marvin 26.1 7 2026-09-18 +67034 SMILE CCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C36H72NO4 -1 Marvin 26.1 7 2026-09-18 +67034 InChI InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32H2,1-2H3,(H,37,41)/p-1/t33-,34+,35?/m0/s1 C36H72NO4 -1 Marvin 26.1 7 2026-09-18 +67034 InChIKey TWVUZTCVZAHCIE-GWDKEWMYSA-M Marvin 26.1 7 2026-09-18 +67035 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C36H72NO4 -1 Marvin 26.1 7 2026-09-18 +67035 InChI InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/p-1/t33-,34+,36-/m0/s1 C36H72NO4 -1 Marvin 26.1 7 2026-09-18 +67035 InChIKey IEZRNEGTKRQRFV-LFBNJJMOSA-M Marvin 26.1 7 2026-09-18 +67042 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCC C34H69NO3 0 Marvin 26.1 7 2026-09-18 +67042 InChI InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 C34H69NO3 0 Marvin 26.1 7 2026-09-18 +67042 InChIKey GCGTXOVNNFGTPQ-JHOUSYSJSA-N Marvin 26.1 7 2026-09-18 +67043 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCCCCCCCCCCCC C34H68NO4 -1 Marvin 26.1 7 2026-09-18 +67043 InChI InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35,39)/p-1/t31-,32+,33?/m0/s1 C34H68NO4 -1 Marvin 26.1 7 2026-09-18 +67043 InChIKey NQXMVCBJWMTLGK-XIWRNSNHSA-M Marvin 26.1 7 2026-09-18 +67045 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-18 +67045 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-18 +67045 InChIKey UDTSZXVRDXQARY-IOWSJCHKSA-N Marvin 26.1 7 2026-09-18 +67090 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H50N2O6P 0 Marvin 26.1 7 2026-09-18 +67108 SMILE CCCCCCCCCCCCCCC[C@@H](O)C[NH3+] C17H38NO 1 Marvin 26.1 7 2026-09-18 +67108 InChI InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/p+1/t17-/m1/s1 C17H38NO 1 Marvin 26.1 7 2026-09-18 +67108 InChIKey UGVBFHUWZNNKIK-QGZVFWFLSA-O Marvin 26.1 7 2026-09-18 +67109 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+] C18H40NO 1 Marvin 26.1 7 2026-09-18 +67109 InChI InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/p+1/t17-,18+/m0/s1 C18H40NO 1 Marvin 26.1 7 2026-09-18 +67109 InChIKey YRYJJIXWWQLGGV-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 +67134 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +67134 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +67134 InChIKey KCAODEOZHCZEBC-TUHJILAWSA-J Marvin 26.1 7 2026-09-18 +67135 SMILE [O-][N+](=O)c1ncc[nH]1 C3H3N3O2 0 Marvin 26.1 7 2026-09-18 +67135 InChI InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) C3H3N3O2 0 Marvin 26.1 7 2026-09-18 +67135 InChIKey YZEUHQHUFTYLPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +67136 SMILE CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 +67136 InChI InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 +67136 InChIKey WVOLTBSCXRRQFR-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +67138 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +67138 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +67138 InChIKey LFTYTUAZOPRMMI-NESSUJCYSA-J Marvin 26.1 7 2026-09-18 +67139 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +67139 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +67139 InChIKey DVTPRYHENFBCII-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 +6714 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +6714 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +6714 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-18 +67140 SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +67143 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 +67143 InChI InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-4/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 +67143 InChIKey RTAGLZBJCCVJET-UQTMIEBXSA-J Marvin 26.1 7 2026-09-18 +67145 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 +67145 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 +67145 InChIKey GJSSYQDXZLZOLR-IMKJFWDFSA-O Marvin 26.1 7 2026-09-18 +67146 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +67146 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +67146 InChIKey JUXRVSRUBIFVKE-CIGJXOAISA-O Marvin 26.1 7 2026-09-18 +67147 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc([C@H]2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-18 +67147 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-18 +67147 InChIKey OSICWVVWEXKSBD-LFAYTRTRSA-O Marvin 26.1 7 2026-09-18 +67148 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +67148 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +67148 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +67152 SMILE O\C(=C/C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 +67152 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3- C5H5O3 -1 Marvin 26.1 7 2026-09-18 +67152 InChIKey VHTQQDXPNUTMNB-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +67153 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-18 +67153 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-18 +67153 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-18 +67154 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +67154 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +67154 InChIKey HKSHEXWQPGOEAT-ZKINDDDQSA-N Marvin 26.1 7 2026-09-18 +67158 SMILE [NH3+][C@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +67158 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +67158 InChIKey UJOYFRCOTPUKAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +67177 SMILE CCCCCCCCCCCCCCCC(=O)C[NH3+] C17H36NO 1 Marvin 26.1 7 2026-09-18 +67177 InChI InChI=1S/C17H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h2-16,18H2,1H3/p+1 C17H36NO 1 Marvin 26.1 7 2026-09-18 +67177 InChIKey MVSICBRQHSIVQP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +67182 SMILE C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1 C35H58O 0 Marvin 26.1 7 2026-09-18 +67182 InChI InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1 C35H58O 0 Marvin 26.1 7 2026-09-18 +67182 InChIKey XKBZJGQFALBSTF-HVUBKZQBSA-N Marvin 26.1 7 2026-09-18 +67188 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +67188 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ C40H56 0 Marvin 26.1 7 2026-09-18 +67188 InChIKey OENHQHLEOONYIE-BVZAMQQESA-N Marvin 26.1 7 2026-09-18 +67190 SMILE 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InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +67261 InChIKey ZFXICKRXPZTFPB-FZHFFJAKSA-H Marvin 26.1 7 2026-09-18 +67262 SMILE COc1cc(CCC(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O C21H22O6 0 Marvin 26.1 7 2026-09-18 +67262 InChI InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+ C21H22O6 0 Marvin 26.1 7 2026-09-18 +67262 InChIKey MUYJSOCNDLUHPJ-XVNBXDOJSA-N Marvin 26.1 7 2026-09-18 +67263 SMILE COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O C21H24O6 0 Marvin 26.1 7 2026-09-18 +67263 InChI InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3 C21H24O6 0 Marvin 26.1 7 2026-09-18 +67263 InChIKey LBTVHXHERHESKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +67269 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 +67269 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 +67269 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +67274 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C5H12NO6P 0 Marvin 26.1 7 2026-09-18 +67347 SMILE COc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1 C17H14O6 0 Marvin 26.1 7 2026-09-18 +67347 InChI InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1 C17H14O6 0 Marvin 26.1 7 2026-09-18 +67347 InChIKey LZMRDTLRSDRUSU-SJORKVTESA-N Marvin 26.1 7 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InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H60O6 0 Marvin 26.1 7 2026-09-18 +67554 InChIKey NPJICTMALKLTFW-OFUAXYCQSA-N Marvin 26.1 7 2026-09-18 +67939 SMILE CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +67939 InChI InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +67939 InChIKey PSZDOEIIIJFCFE-OSQDELBUSA-N Marvin 26.1 7 2026-09-18 +67987 SMILE 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InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +67991 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 +68194 SMILE Cc1c2COC(=O)c2c(O)cc1O C9H8O4 0 Marvin 26.1 7 2026-09-18 +68194 InChI InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3 C9H8O4 0 Marvin 26.1 7 2026-09-18 +68194 InChIKey GXYQICKPCCBIIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +68383 SMILE CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C C35H58O6 0 Marvin 26.1 7 2026-09-18 +68383 InChI InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H58O6 0 Marvin 26.1 7 2026-09-18 +68383 InChIKey VWDLOXMZIGUBKM-AUGXRQBFSA-N Marvin 26.1 7 2026-09-18 +68438 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 +68438 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 +68438 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-18 +68483 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +68483 InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +68483 InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-18 +68492 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +68492 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +68492 InChIKey UIVJXHWSIFBBCY-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 +68493 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +68493 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +68493 InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 +685 SMILE CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +68501 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +68501 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +68501 InChIKey UIVJXHWSIFBBCY-LPGAPTBISA-L Marvin 26.1 7 2026-09-18 +68506 SMILE [NH3+][C@@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +68506 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +68506 InChIKey UJOYFRCOTPUKAK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +68546 SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +68560 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 +68560 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 +68560 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-18 +68576 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +68576 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +68576 InChIKey ZOSQFDVXNQFKBY-ONRKHWABSA-K Marvin 26.1 7 2026-09-18 +68623 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +68623 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +68623 InChIKey LFTYTUAZOPRMMI-ZYQOOJPVSA-J Marvin 26.1 7 2026-09-18 +68624 SMILE C\C(C=C)=C\C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O 0 Marvin 26.1 7 2026-09-18 +68624 InChI InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +68624 InChIKey ZAZVCYBIABTSJR-SZAPHMHZSA-N Marvin 26.1 7 2026-09-18 +68625 SMILE C[C@@H]1CC[C@@H](C=C(C)C)C2=C(C)CC[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +68625 InChI InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +68625 InChIKey MZZFDMZYIBWOOA-KWCYVHTRSA-N Marvin 26.1 7 2026-09-18 +68636 SMILE CC(=O)C=Cc1ccc(O)cc1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +68636 InChI InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3 C10H10O2 0 Marvin 26.1 7 2026-09-18 +68636 InChIKey OCNIKEFATSKIBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +68645 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +68645 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +68645 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-18 +68649 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3[C@@H](O)C(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +68649 InChI InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +68649 InChIKey WBLTVUMJMJIOGQ-YCGCYHNXSA-M Marvin 26.1 7 2026-09-18 +68650 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +68650 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +68650 InChIKey DCFDRCCHOOORSB-DSKWVYQCSA-M Marvin 26.1 7 2026-09-18 +68651 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 +68651 InChI InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-5/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1 C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 +68651 InChIKey YKMPJLRXZZMPEK-PTNPFIJJSA-I Marvin 26.1 7 2026-09-18 +68652 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 +68652 InChI InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-4/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1 C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 +68652 InChIKey XKBQJSBUHZIVDD-SKYXNNIUSA-J Marvin 26.1 7 2026-09-18 +68653 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-18 +68653 InChI InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-8/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-/m1/s1 C105H165N7O36P2 -8 Marvin 26.1 7 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SAOJPWFHRMUCFN-UQOMUDLDSA-N Marvin 26.1 7 2026-09-18 +68667 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +68667 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +68667 InChIKey NPNUFJAVOOONJE-QWAJQTJBSA-N Marvin 26.1 7 2026-09-18 +68669 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +68669 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +68669 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-18 +68670 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +68670 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +68670 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-18 +68671 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@]2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@@H](O)[C@@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16P -2 Marvin 26.1 7 2026-09-18 +68672 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C65H105N2O11P2 -3 Marvin 26.1 7 2026-09-18 +68672 InChI InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-3/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1 C65H105N2O11P2 -3 Marvin 26.1 7 2026-09-18 +68672 InChIKey IUPUBECBZWCNJL-DBXODTDNSA-K Marvin 26.1 7 2026-09-18 +68675 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +68675 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +68675 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-18 +68684 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-18 +68684 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-18 +68684 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +68686 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +68686 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +68686 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-18 +68687 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +68687 InChI InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +68687 InChIKey OXGUIUWFXGIWNM-TXICZTDVSA-K Marvin 26.1 7 2026-09-18 +68688 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +68688 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +68688 InChIKey AAAFZMYJJHWUPN-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 +6877 SMILE COc1ccc(\C=C\C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-18 +6877 InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C11H14O2 0 Marvin 26.1 7 2026-09-18 +6877 InChIKey NNWHUJCUHAELCL-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +68823 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O16P4 -5 Marvin 26.1 7 2026-09-18 +68823 InChI InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 C6H11O16P4 -5 Marvin 26.1 7 2026-09-18 +68823 InChIKey UXNHAIRVTPGNPL-KVTDHHQDSA-I Marvin 26.1 7 2026-09-18 +68828 SMILE CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+] C18H38NO 1 Marvin 26.1 7 2026-09-18 +68828 InChI InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/p+1/t17-/m0/s1 C18H38NO 1 Marvin 26.1 7 2026-09-18 +68828 InChIKey HNOAUFBMSISHIO-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +69021 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H32O7 0 Marvin 26.1 7 2026-09-18 +69021 InChI InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1 C26H32O7 0 Marvin 26.1 7 2026-09-18 +69021 InChIKey RBGYOLFHIDJTOX-VMXKAMJHSA-N Marvin 26.1 7 2026-09-18 +69022 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@@]31C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-18 +69022 InChI InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1 C26H34O7 0 Marvin 26.1 7 2026-09-18 +69022 InChIKey BNDPVNXDSQOTOY-OKCDOLPESA-N Marvin 26.1 7 2026-09-18 +69023 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H36O6 0 Marvin 26.1 7 2026-09-18 +69023 InChI InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H36O6 0 Marvin 26.1 7 2026-09-18 +69023 InChIKey IRPHRMHQEPXQQF-RFMSQVAGSA-N Marvin 26.1 7 2026-09-18 +69024 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H38O6 0 Marvin 26.1 7 2026-09-18 +69024 InChI InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 C26H38O6 0 Marvin 26.1 7 2026-09-18 +69024 InChIKey NNHHTFDBMMPBSL-JFPRQHOTSA-N Marvin 26.1 7 2026-09-18 +69025 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-18 +69025 InChI InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23+,24-,25-,26-/m0/s1 C26H34O7 0 Marvin 26.1 7 2026-09-18 +69025 InChIKey IWYHWTWGKBGNTO-GSISZECUSA-N Marvin 26.1 7 2026-09-18 +69026 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H36O7 0 Marvin 26.1 7 2026-09-18 +69026 InChI InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H36O7 0 Marvin 26.1 7 2026-09-18 +69026 InChIKey XBLDTXYFLHSWHN-RFMSQVAGSA-N Marvin 26.1 7 2026-09-18 +69042 SMILE CC(C)=CCc1cc2C=CC(=O)Oc2cc1O C14H14O3 0 Marvin 26.1 7 2026-09-18 +69042 InChI InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 C14H14O3 0 Marvin 26.1 7 2026-09-18 +69042 InChIKey FIDUIAPDSKSUGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +6907 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +6907 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +6907 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +69080 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC C19H34O2 0 Marvin 26.1 7 2026-09-18 +69080 InChI InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- C19H34O2 0 Marvin 26.1 7 2026-09-18 +69080 InChIKey WTTJVINHCBCLGX-NQLNTKRDSA-N Marvin 26.1 7 2026-09-18 +69081 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)CO C19H38O4 0 Marvin 26.1 7 2026-09-18 +69081 InChI InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 C19H38O4 0 Marvin 26.1 7 2026-09-18 +69081 InChIKey QHZLMUACJMDIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +691622 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-18 +691622 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-18 +691622 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +7 SMILE CC1=CC[C@@H]2[C@H](C1)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 +7 InChI InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +7 InChIKey BQOFWKZOCNGFEC-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +70315 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C31H52O 0 Marvin 26.1 7 2026-09-18 +70315 InChI InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +70315 InChIKey XJLZCPIILZRCPS-ANMPWZFDSA-N Marvin 26.1 7 2026-09-18 +70399 SMILE CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=N[C@]123)C(C)(C)C=C C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 +70399 InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/p-1/b17-10+/t22-,23-/m1/s1 C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 +70399 InChIKey JTJJJLSLKZFEPJ-WSHSOXHMSA-M Marvin 26.1 7 2026-09-18 +70467 SMILE COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +70467 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +70467 InChIKey KUSXBOZNRPQEON-GWKPYITFSA-N Marvin 26.1 7 2026-09-18 +70731 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +70731 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +70731 InChIKey DZOGQXKQLXAPND-XHUKORKBSA-I Marvin 26.1 7 2026-09-18 +70757 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +70757 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +70757 InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-18 +70758 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 +70758 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 +70758 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-18 +70760 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C38H62O2 0 Marvin 26.1 7 2026-09-18 +70760 InChI InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+ C38H62O2 0 Marvin 26.1 7 2026-09-18 +70760 InChIKey FXKDHZXYYBPLHI-TUTABMRPSA-N Marvin 26.1 7 2026-09-18 +70763 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +70763 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 +70763 InChIKey UFPHFKCTOZIAFY-RTRZQXHFSA-L Marvin 26.1 7 2026-09-18 +70771 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-18 +70771 InChI InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t16-,17+/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-18 +70771 InChIKey LZKPPSAEINBHRP-KORIGIIASA-O Marvin 26.1 7 2026-09-18 +70775 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C23H46N2O6P 0 Marvin 26.1 7 2026-09-18 +70776 SMILE CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C23H48N2O7P 0 Marvin 26.1 7 2026-09-18 +70779 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +70779 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +70779 InChIKey IZHNAGBQRXWHMT-QLLAZOAUSA-M Marvin 26.1 7 2026-09-18 +70780 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-18 +70780 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 +70780 InChIKey QNHNMKVZFMGGJB-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 +70783 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +70783 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +70783 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-18 +70784 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +70784 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +70784 InChIKey JHEDABDMLBOYRG-YGBYUOMUSA-K Marvin 26.1 7 2026-09-18 +70785 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +70785 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +70785 InChIKey JHEDABDMLBOYRG-VZRUIPTFSA-K Marvin 26.1 7 2026-09-18 +70786 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C30H50 0 Marvin 26.1 7 2026-09-18 +70786 InChI InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 +70786 InChIKey LRCNPQXZCZKGDI-OFGMELEWSA-N Marvin 26.1 7 2026-09-18 +70787 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +70787 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +70787 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 +70788 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C([O-])=O C15H17O4 -1 Marvin 26.1 7 2026-09-18 +70788 InChI InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C15H17O4 -1 Marvin 26.1 7 2026-09-18 +70788 InChIKey VDWJABPVVAYLBS-BPYAMOTFSA-M Marvin 26.1 7 2026-09-18 +70789 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-18 +70789 InChI InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C15H17O5 -1 Marvin 26.1 7 2026-09-18 +70789 InChIKey UUDKOVSZNMZKND-BDAURDKOSA-M Marvin 26.1 7 2026-09-18 +70790 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-18 +70790 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-18 +70790 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-18 +70791 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 +70791 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 +70791 InChIKey PMPVQIRORLICIO-HDPLZVLRSA-H Marvin 26.1 7 2026-09-18 +70792 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 +70792 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 +70792 InChIKey VRQQVVAJGCEBJL-WTEINHRPSA-H Marvin 26.1 7 2026-09-18 +70793 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 +70793 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 +70793 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +70815 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C24H44NO8 0 Marvin 26.1 7 2026-09-18 +70819 SMILE CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 +70819 InChI InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 +70819 InChIKey IGQBPDJNUXPEMT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +70827 SMILE CC(C)CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +70827 InChI InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +70827 InChIKey TZHWAJXXUMOTBV-VTINEICCSA-I Marvin 26.1 7 2026-09-18 +70828 SMILE CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-18 +70828 InChI InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-16,19H,3-14,18H2,1-2H3/p+1/t16-/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-18 +70828 InChIKey RGDAORVPVAQJHT-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +70829 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C17H38NO2 1 Marvin 26.1 7 2026-09-18 +70829 InChI InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/p+1/t16-,17+/m0/s1 C17H38NO2 1 Marvin 26.1 7 2026-09-18 +70829 InChIKey VFYHIOGWELBGIK-DLBZAZTESA-O Marvin 26.1 7 2026-09-18 +70838 SMILE CC(C)CCCCCCCCCCCCCC([O-])=O C17H33O2 -1 Marvin 26.1 7 2026-09-18 +70838 InChI InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 C17H33O2 -1 Marvin 26.1 7 2026-09-18 +70838 InChIKey IIUXHTGBZYEGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +70845 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C18H36NO3 0 Marvin 26.1 7 2026-09-18 +70846 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3 0 Marvin 26.1 7 2026-09-18 +70856 SMILE [O-]C(=O)c1ccccc1[*] C7H4O2 -1 Marvin 26.1 7 2026-09-18 +70859 SMILE C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +70859 InChI InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +70859 InChIKey ZMLAXRVFMBEJIF-GCTGHDABSA-M Marvin 26.1 7 2026-09-18 +70860 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-18 +70860 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C31H52 0 Marvin 26.1 7 2026-09-18 +70860 InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N Marvin 26.1 7 2026-09-18 +70861 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-18 +70861 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C32H54 0 Marvin 26.1 7 2026-09-18 +70861 InChIKey LYHFPFHWBXEUPX-AHFVBISTSA-N Marvin 26.1 7 2026-09-18 +70863 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 +70863 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 +70863 InChIKey UJRFKENHJISTAF-KHZPPISQSA-N Marvin 26.1 7 2026-09-18 +70864 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 +70864 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31-/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 +70864 InChIKey FJYZTSTYDFHWJY-NXBLYNSFSA-N Marvin 26.1 7 2026-09-18 +70865 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 +70865 InChI InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1 C32H54 0 Marvin 26.1 7 2026-09-18 +70865 InChIKey YIERDWVPDSIPLW-HDQHPOANSA-N Marvin 26.1 7 2026-09-18 +70980 SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +70980 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +70980 InChIKey VIWKEBOLLIEAIL-AGCMQPJKSA-I Marvin 26.1 7 2026-09-18 +70989 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H14N3O6 -1 Marvin 26.1 7 2026-09-18 +70989 InChI InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/p-1/t6-,8-,9-,10-/m1/s1 C11H14N3O6 -1 Marvin 26.1 7 2026-09-18 +70989 InChIKey NIDVTARKFBZMOT-PEBGCTIMSA-M Marvin 26.1 7 2026-09-18 +70990 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +70990 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14?,15-,20-,21-,22+,26-/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +70990 InChIKey OTEACGAEDCIMBS-FOLKQPSDSA-H Marvin 26.1 7 2026-09-18 +70991 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C17H35NO5P -1 Marvin 26.1 7 2026-09-18 +70991 InChI InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/p-1/b13-11+/t16-,17+/m0/s1 C17H35NO5P -1 Marvin 26.1 7 2026-09-18 +70991 InChIKey KGHLSJONZZZQPJ-KORIGIIASA-M Marvin 26.1 7 2026-09-18 +70995 SMILE CC(C)CCCCCCCCC\C=C\C=O C15H28O 0 Marvin 26.1 7 2026-09-18 +70995 InChI InChI=1S/C15H28O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h10,12,14-15H,3-9,11,13H2,1-2H3/b12-10+ C15H28O 0 Marvin 26.1 7 2026-09-18 +70995 InChIKey XCQVBFWYULNOQE-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-18 +71002 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4COC(=O)C4)C3)O[C@@H]2C)O[C@@H]1C C41H66O14 0 Marvin 26.1 7 2026-09-18 +71002 InChI InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3/t19-,20-,21-,22?,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H66O14 0 Marvin 26.1 7 2026-09-18 +71002 InChIKey QYVJGQUFXQMOOE-WAFGNDRNSA-N Marvin 26.1 7 2026-09-18 +71004 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)[C@@H]1COC(=O)C1 C23H36O5 0 Marvin 26.1 7 2026-09-18 +71004 InChI InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1 C23H36O5 0 Marvin 26.1 7 2026-09-18 +71004 InChIKey MWPLZPAHTHIKQB-YNFYBLEISA-N Marvin 26.1 7 2026-09-18 +71007 SMILE CCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C16H34NO2 1 Marvin 26.1 7 2026-09-18 +71007 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15,18H,2-14,17H2,1H3/p+1/t15-/m0/s1 C16H34NO2 1 Marvin 26.1 7 2026-09-18 +71007 InChIKey RYNAFXPWYRVRJV-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +71008 SMILE CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C14H30NO2 1 Marvin 26.1 7 2026-09-18 +71008 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/p+1/t13-/m0/s1 C14H30NO2 1 Marvin 26.1 7 2026-09-18 +71008 InChIKey GFRQGVULYBEAES-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +71009 SMILE CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C16H36NO2 1 Marvin 26.1 7 2026-09-18 +71009 InChI InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/p+1/t15-,16+/m0/s1 C16H36NO2 1 Marvin 26.1 7 2026-09-18 +71009 InChIKey ZKLREJQHRKUJHD-JKSUJKDBSA-O Marvin 26.1 7 2026-09-18 +71010 SMILE CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C14H32NO2 1 Marvin 26.1 7 2026-09-18 +71010 InChI InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/p+1/t13-,14+/m0/s1 C14H32NO2 1 Marvin 26.1 7 2026-09-18 +71010 InChIKey JDTJDLPFECSKQJ-UONOGXRCSA-O Marvin 26.1 7 2026-09-18 +71030 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C17H37NO5P -1 Marvin 26.1 7 2026-09-18 +71030 InChI InChI=1S/C17H38NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H2,20,21,22)/p-1/t16-,17+/m0/s1 C17H37NO5P -1 Marvin 26.1 7 2026-09-18 +71030 InChIKey NWNOHXIGPZLKDY-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +71034 SMILE CC(C)CCCCCCCCCCCC=O C15H30O 0 Marvin 26.1 7 2026-09-18 +71034 InChI InChI=1S/C15H30O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h14-15H,3-13H2,1-2H3 C15H30O 0 Marvin 26.1 7 2026-09-18 +71034 InChIKey KEKMLOYOUUVRDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +71044 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +71044 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +71044 InChIKey ZFXICKRXPZTFPB-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +71045 SMILE Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-18 +71045 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ C19H16O4 0 Marvin 26.1 7 2026-09-18 +71045 InChIKey PREBVFJICNPEKM-YDWXAUTNSA-N Marvin 26.1 7 2026-09-18 +71156 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C18H33NO6P -2 Marvin 26.1 7 2026-09-18 +71175 SMILE OC[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +71175 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +71175 InChIKey YQIFAMYNGGOTFB-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 +71177 SMILE OC[C@H](O)[C@@H](O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +71177 InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +71177 InChIKey XHIXPVCTDRNTTC-YQVKZWHSSA-N Marvin 26.1 7 2026-09-18 +71185 SMILE COC(=O)C(CC#N)c1ccccc1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +71185 InChI InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +71185 InChIKey POZIFRPMDFGLIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +71188 SMILE O=C1CCC(C1)C#N C6H7NO 0 Marvin 26.1 7 2026-09-18 +71188 InChI InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +71188 InChIKey RJDDBRGASHENKL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +71189 SMILE N#CCNCC#N C4H5N3 0 Marvin 26.1 7 2026-09-18 +71189 InChI InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2 C4H5N3 0 Marvin 26.1 7 2026-09-18 +71189 InChIKey BSRDNMMLQYNQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +71190 SMILE COC(=O)C(CC([O-])=O)c1ccccc1 C11H11O4 -1 Marvin 26.1 7 2026-09-18 +71190 InChI InChI=1S/C11H12O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/p-1 C11H11O4 -1 Marvin 26.1 7 2026-09-18 +71190 InChIKey KFUIOHIUIZFOOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71191 SMILE [O-]C(=O)C1CCC(=O)C1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 +71191 InChI InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 +71191 InChIKey RDSNBKRWKBMPOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71192 SMILE [O-]C(=O)CNCC#N C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +71192 InChI InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +71192 InChIKey QGLKBDIZFCYGIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71198 SMILE O\C(=C/C=C/C=O)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 +71198 InChI InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-18 +71198 InChIKey KGLCZTRXNNGESL-WFTYEQLWSA-M Marvin 26.1 7 2026-09-18 +71199 SMILE OCP(O)([O-])=O CH4O4P -1 Marvin 26.1 7 2026-09-18 +71199 InChI InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 CH4O4P -1 Marvin 26.1 7 2026-09-18 +71199 InChIKey GTTBQSNGUYHPNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71201 SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +71201 InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +71201 InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71211 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +71211 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +71211 InChIKey FZWJGTSJBJBNKS-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 +71234 SMILE CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C18H36NO4 0 Marvin 26.1 7 2026-09-18 +71237 SMILE [O-]C(=O)c1cccs1 C5H3O2S -1 Marvin 26.1 7 2026-09-18 +71237 InChI InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C5H3O2S -1 Marvin 26.1 7 2026-09-18 +71237 InChIKey QERYCTSHXKAMIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71242 SMILE COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +71242 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,18-,19-,20?,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +71242 InChIKey CHQAJZULNPRMEN-FZEDXVDRSA-I Marvin 26.1 7 2026-09-18 +71259 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 +71259 InChI InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 +71259 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +71261 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8S -1 Marvin 26.1 7 2026-09-18 +71265 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 +71265 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 +71265 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +71266 SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 +71266 InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 +71266 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71277 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC([O-])=NCCSC(=O)C(=S)CCC([O-])=O C26H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-18 +71277 InChI InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,18-,19-,20?,24-/m1/s1 C26H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-18 +71277 InChIKey XGUNDVGKYLCWSV-FZEDXVDRSA-H Marvin 26.1 7 2026-09-18 +71286 SMILE [NH3+]CCc1ccc(O)c(c1)[N+]([O-])=O C8H11N2O3 1 Marvin 26.1 7 2026-09-18 +71286 InChI InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2/p+1 C8H11N2O3 1 Marvin 26.1 7 2026-09-18 +71286 InChIKey IUCYCHQMRZWPGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +71287 SMILE [O-]c1ccc(CC=O)cc1[N+]([O-])=O C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +71287 InChI InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +71287 InChIKey OXYOFULKSNCNRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71302 SMILE O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12MoN5O8PS2 0 Marvin 26.1 7 2026-09-18 +71302 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H12MoN5O8PS2 0 Marvin 26.1 7 2026-09-18 +71302 InChIKey VUKICSJFFDCESC-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 +71304 SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 +71305 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 +71305 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 +71305 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 +71308 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 +71308 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 +71308 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-18 +71310 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 +71310 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 +71310 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-18 +71315 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 +71315 InChI InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 +71315 InChIKey YSOAJKLNVFWXBW-UEVOBBHASA-L Marvin 26.1 7 2026-09-18 +71316 SMILE C[C@@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-18 +71316 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +71316 InChIKey CCVJVKWZZMMBHB-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 +71320 SMILE CN1C(Cc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C17H16N2O2 0 Marvin 26.1 7 2026-09-18 +71320 InChI InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20) C17H16N2O2 0 Marvin 26.1 7 2026-09-18 +71320 InChIKey KSQNKZMAMGACTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +71321 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-18 +71321 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-18 +71321 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-18 +71332 SMILE [O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O C8H5NO5 -2 Marvin 26.1 7 2026-09-18 +71332 InChI InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-18 +71332 InChIKey QBHBHOSRLDPIHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +71335 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +71335 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +71335 InChIKey YZBBUYKPTHDZHF-KNVGNIICSA-N Marvin 26.1 7 2026-09-18 +71339 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 +71339 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 +71339 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-18 +71358 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 +71358 InChI InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-11/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 +71358 InChIKey BJRIMGIVIIHCDH-UGSCTMCDSA-C Marvin 26.1 7 2026-09-18 +71361 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(O)nc12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +71361 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +71361 InChIKey QFGWDFAYOAGQDH-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +71362 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +71362 InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +71362 InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +71363 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +71363 InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +71363 InChIKey JYHPIPMSJVTYAP-KVQBGUIXSA-K Marvin 26.1 7 2026-09-18 +71365 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H58N4O12 0 Marvin 26.1 7 2026-09-18 +71365 InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 C43H58N4O12 0 Marvin 26.1 7 2026-09-18 +71365 InChIKey JQXXHWHPUNPDRT-WLSIYKJHSA-N Marvin 26.1 7 2026-09-18 +71393 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C22H28N9O13P3S -2 Marvin 26.1 7 2026-09-18 +71393 InChI InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1 C22H28N9O13P3S -2 Marvin 26.1 7 2026-09-18 +71393 InChIKey FGOYXNBJKMNPDH-SAJUPQAESA-L Marvin 26.1 7 2026-09-18 +71395 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H12N5O8P -2 Marvin 26.1 7 2026-09-18 +71395 InChI InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H12N5O8P -2 Marvin 26.1 7 2026-09-18 +71395 InChIKey CGCGQFDYTLYDPF-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +71399 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C120H216N4O45P2 -4 Marvin 26.1 7 2026-09-18 +71399 InChI InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1 C120H216N4O45P2 -4 Marvin 26.1 7 2026-09-18 +71399 InChIKey RYVJLJVPSMBXLB-SWFLZAEGSA-J Marvin 26.1 7 2026-09-18 +71402 SMILE OP([O-])(=O)CC(=O)C([O-])=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 +71402 InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 +71402 InChIKey CHDDAVCOAOFSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +71406 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +71406 InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +71406 InChIKey UCTWMZQNUQWSLP-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +71407 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71407 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71407 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +71408 SMILE CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71408 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71408 InChIKey WZMAIEGYXCOYSH-FWBOWLIOSA-I Marvin 26.1 7 2026-09-18 +71410 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71410 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71410 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +71412 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71412 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71412 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-18 +71427 SMILE CC(C)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71427 InChI InChI=1S/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t23-,27-,28-,29+,33-/m1/s1 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71427 InChIKey SAZRNJMTRRCRJX-QYIUPXBKSA-I Marvin 26.1 7 2026-09-18 +71430 SMILE CC(C)CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71430 InChI InChI=1S/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71430 InChIKey MAMJAMHAMPVLFR-VTINEICCSA-I Marvin 26.1 7 2026-09-18 +71435 SMILE CC(C)CCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71435 InChI InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t24?,25-,29-,30-,31+,35-/m1/s1 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71435 InChIKey LWXQJJYOZWNPDR-ZJHONPRDSA-I Marvin 26.1 7 2026-09-18 +71445 SMILE CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71445 InChI InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71445 InChIKey RNYKJLHCAKTRHT-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 +71446 SMILE CC(C)CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71446 InChI InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t26?,27-,31-,32-,33+,37-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71446 InChIKey UXWUSXRGWGOULX-JKWRZQDASA-I Marvin 26.1 7 2026-09-18 +71451 SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71451 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71451 InChIKey RKCOGGUHKPTOQJ-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 +71455 SMILE CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71455 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29?,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71455 InChIKey KNSVYMFEJLUJST-MJMSVFGZSA-I Marvin 26.1 7 2026-09-18 +71456 SMILE CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71456 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31?,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71456 InChIKey VNJQSRVXTRJVAZ-NGZXMKLGSA-I Marvin 26.1 7 2026-09-18 +71460 SMILE CC(C)CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71460 InChI InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b15-13+/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71460 InChIKey BRWSZHQQYCLCAA-LJMZAVAKSA-I Marvin 26.1 7 2026-09-18 +71461 SMILE CC(C)CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71461 InChI InChI=1S/C38H68N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71461 InChIKey AZUNRVWJJVHLJB-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 +71462 SMILE CC(C)CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71462 InChI InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b17-15+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71462 InChIKey VBRJJZPJXKSQLS-ISKWTRNVSA-I Marvin 26.1 7 2026-09-18 +71464 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-18 +71464 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-18 +71464 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +71465 SMILE CCCCCC\C=C/CCCCCCCC(O)=NCCO C18H35NO2 0 Marvin 26.1 7 2026-09-18 +71465 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7- C18H35NO2 0 Marvin 26.1 7 2026-09-18 +71465 InChIKey WFRLANWAASSSFV-FPLPWBNLSA-N Marvin 26.1 7 2026-09-18 +71466 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCO C20H39NO2 0 Marvin 26.1 7 2026-09-18 +71466 InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- C20H39NO2 0 Marvin 26.1 7 2026-09-18 +71466 InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +71467 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H35NO2 0 Marvin 26.1 7 2026-09-18 +71467 InChI InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15- C22H35NO2 0 Marvin 26.1 7 2026-09-18 +71467 InChIKey OVKKNJPJQKTXIT-JLNKQSITSA-N Marvin 26.1 7 2026-09-18 +71481 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71481 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71481 InChIKey DJFXNRBQUUFIOS-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 +71487 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +71487 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +71487 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 +71489 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71489 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71489 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-18 +71490 SMILE CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52N4O14 -6 Marvin 26.1 7 2026-09-18 +71490 InChI InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1 C44H52N4O14 -6 Marvin 26.1 7 2026-09-18 +71490 InChIKey NNXVOJHDIACVHI-DLNMIVMTSA-H Marvin 26.1 7 2026-09-18 +71491 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71491 InChI InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +71491 InChIKey VVLBCJHQULSXJN-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 +71492 SMILE O[C@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 +71492 InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +71492 InChIKey PAFLSMZLRSPALU-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +71493 SMILE Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-18 +71493 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +71493 InChIKey DOUMFZQKYFQNTF-WUTVXBCWSA-M Marvin 26.1 7 2026-09-18 +71494 SMILE C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +71494 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +71494 InChIKey OJGPEAXUHQRLNC-CEPLBNANSA-N Marvin 26.1 7 2026-09-18 +71498 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O8 0 Marvin 26.1 7 2026-09-18 +71498 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 C15H18O8 0 Marvin 26.1 7 2026-09-18 +71498 InChIKey DSNCQKUYZOSARM-QVLXMGEUSA-N Marvin 26.1 7 2026-09-18 +71500 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +71500 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +71500 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 +71501 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +71501 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +71501 InChIKey HLYRGTJGHUAMMH-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 +71502 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26 -1 Marvin 26.1 7 2026-09-18 +71505 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O C30H24O12 0 Marvin 26.1 7 2026-09-18 +71511 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +71511 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +71511 InChIKey RDFLLVCQYHQOBU-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 +71512 SMILE COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O9 0 Marvin 26.1 7 2026-09-18 +71512 InChI InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 C14H18O9 0 Marvin 26.1 7 2026-09-18 +71512 InChIKey YROOZUQRTLHXIO-DIACKHNESA-N Marvin 26.1 7 2026-09-18 +71513 SMILE OC[C@H]1O[C@@H](OC2=C(OC3=CC(C=C([O-])C3=C2)=[O+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +71513 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +71513 InChIKey ULXBEUBSYSSVTP-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 +71516 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C26H28O15 0 Marvin 26.1 7 2026-09-18 +71516 InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1 C26H28O15 0 Marvin 26.1 7 2026-09-18 +71516 InChIKey ZPPQIOUITZSYAO-MNOAYJSQSA-N Marvin 26.1 7 2026-09-18 +71517 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H77NO8P -1 Marvin 26.1 7 2026-09-18 +71517 InChI InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C46H77NO8P -1 Marvin 26.1 7 2026-09-18 +71517 InChIKey UPNGZNGTSDAVMT-JAQDALRISA-M Marvin 26.1 7 2026-09-18 +71519 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C36H34O16 0 Marvin 26.1 7 2026-09-18 +71533 SMILE CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C20H17O7 -1 Marvin 26.1 7 2026-09-18 +71533 InChI InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +71533 InChIKey XIJDBHLQUYAZJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71536 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 +71536 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +71536 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 +71537 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-18 +71537 InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20H16O7 0 Marvin 26.1 7 2026-09-18 +71537 InChIKey RYFFZJHGQCKWMV-YUNKPMOVSA-N Marvin 26.1 7 2026-09-18 +71541 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 +71541 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 +71541 InChIKey PSXQJZDFWDKBIP-KMPPVSSLSA-M Marvin 26.1 7 2026-09-18 +71542 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 +71542 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 +71542 InChIKey SQTAVUCHOVVOFD-OBRBSRNPSA-M Marvin 26.1 7 2026-09-18 +71550 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +71550 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +71550 InChIKey FLRPNSKUGCVRRB-IINKENNYSA-N Marvin 26.1 7 2026-09-18 +71567 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-18 +71567 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 +71567 InChIKey WVXOMPRLWLXFAP-DDMWTQRYSA-M Marvin 26.1 7 2026-09-18 +71570 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 +71570 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 +71570 InChIKey PSXQJZDFWDKBIP-MNVVPKPGSA-M Marvin 26.1 7 2026-09-18 +71573 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 +71573 InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 +71573 InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-18 +71576 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C C30H48O3 0 Marvin 26.1 7 2026-09-18 +71576 InChI InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-18 +71576 InChIKey JCGXIYQLRYPHDG-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 +71577 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-18 +71577 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-18 +71577 InChIKey OTKNPGBTQXVJNH-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 +71579 SMILE CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O C15H14N3O2 -1 Marvin 26.1 7 2026-09-18 +71579 InChI InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+ C15H14N3O2 -1 Marvin 26.1 7 2026-09-18 +71579 InChIKey CEQFOVLGLXCDCX-WUKNDPDISA-M Marvin 26.1 7 2026-09-18 +71586 SMILE CCCCCCCC\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71586 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +71586 InChIKey QADUDNMSWUFMGZ-ROGIYNEGSA-I Marvin 26.1 7 2026-09-18 +71589 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 +71589 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H33O2 -1 Marvin 26.1 7 2026-09-18 +71589 InChIKey HOBAELRKJCKHQD-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +71590 SMILE CCCCCCCC\C=C/C=C/CC([O-])=O C14H23O2 -1 Marvin 26.1 7 2026-09-18 +71590 InChI InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+ C14H23O2 -1 Marvin 26.1 7 2026-09-18 +71590 InChIKey YRUMHTHCEZRHTN-XAZJVICWSA-M Marvin 26.1 7 2026-09-18 +71596 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 +71596 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 +71596 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +71606 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C42H38O24 -2 Marvin 26.1 7 2026-09-18 +71606 InChI InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H38O24 -2 Marvin 26.1 7 2026-09-18 +71606 InChIKey PJBHNEIXNNZROX-QBMVVDGVSA-L Marvin 26.1 7 2026-09-18 +71608 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 +71608 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 +71608 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +71609 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 +71609 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 +71609 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-18 +71618 SMILE CC(C)C[C@@H]1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-18 +71618 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1 C15H18N2O2 0 Marvin 26.1 7 2026-09-18 +71618 InChIKey JYJCBJDZVMKEFV-VWLVURMCSA-N Marvin 26.1 7 2026-09-18 +71624 SMILE C[Te]([O-])(=O)=O CH3O3Te -1 Marvin 26.1 7 2026-09-18 +71624 InChI InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3Te -1 Marvin 26.1 7 2026-09-18 +71624 InChIKey DPPANEFZFQYGIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71670 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +71670 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +71670 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +71673 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +71673 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +71673 InChIKey BRGMHAYQAZFZDJ-KEWYIRBNSA-K Marvin 26.1 7 2026-09-18 +71674 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +71674 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +71674 InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 +71677 SMILE CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 +71677 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/p-2/t4-/m0/s1 C5H7O7P -2 Marvin 26.1 7 2026-09-18 +71677 InChIKey DTZHMTDUIGHESZ-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +71681 SMILE [NH3+][C@H](CCC([O-])=N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +71681 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m1/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +71681 InChIKey OWQDWQKWSLFFFR-PHDIDXHHSA-K Marvin 26.1 7 2026-09-18 +71682 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +71682 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +71682 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71685 SMILE O[C@@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +71685 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m0/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +71685 InChIKey WXSKVKPSMAHCSG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +71688 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 +71688 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +71688 InChIKey KKOXKGNSUHTUBV-HUUCEWRRSA-N Marvin 26.1 7 2026-09-18 +71959 SMILE Nc1cc(O)cc(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +71959 InChI InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +71959 InChIKey QPEJHSFTZVMSJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +71963 SMILE [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H9NO4 0 Marvin 26.1 7 2026-09-18 +71963 InChI InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 +71963 InChIKey NTKDYXWKDJOXSZ-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +71964 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +71964 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +71964 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-18 +71965 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 +71965 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 +71965 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-18 +71980 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/c1cc(\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO C42H58NO 1 Marvin 26.1 7 2026-09-18 +71980 InChI InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+ C42H58NO 1 Marvin 26.1 7 2026-09-18 +71980 InChIKey WPWFMRDPTDEJJA-FAXVYDRBSA-N Marvin 26.1 7 2026-09-18 +71984 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C21H42NO3 0 Marvin 26.1 7 2026-09-18 +71985 SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C21H42NO4 0 Marvin 26.1 7 2026-09-18 +71986 SMILE CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C21H40NO3 0 Marvin 26.1 7 2026-09-18 +72019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C46H93NO3 0 Marvin 26.1 7 2026-09-18 +72019 InChI InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1 C46H93NO3 0 Marvin 26.1 7 2026-09-18 +72019 InChIKey LTRSBAYPGMPMNS-YWPUXERESA-N Marvin 26.1 7 2026-09-18 +72290 SMILE CC1=NC=C(C[n+]2cccc(CCO)c2C)C(=[NH2+])N1 C14H20N4O 2 Marvin 26.1 7 2026-09-18 +72290 InChI InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1/p+1 C14H20N4O 2 Marvin 26.1 7 2026-09-18 +72290 InChIKey PZWYDZMWPANLMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +72330 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 +72330 InChI InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +72330 InChIKey FMFAICDKESPFNH-NQMBQAPESA-N Marvin 26.1 7 2026-09-18 +72331 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 +72331 InChI 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CC(C)=C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N1CCC[C@H]1C2=O C21H23N3O2 0 Marvin 26.1 7 2026-09-18 +72767 InChI InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1 C21H23N3O2 0 Marvin 26.1 7 2026-09-18 +72767 InChIKey LQXCSIKDOISJTI-BZSNNMDCSA-N Marvin 26.1 7 2026-09-18 +72775 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +72775 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +72775 InChIKey QPJVMBTYPHYUOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +72776 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O C15H26O 0 Marvin 26.1 7 2026-09-18 +72776 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +72776 InChIKey PXMCURAOQSNMOZ-MDKMTUDGSA-N Marvin 26.1 7 2026-09-18 +72777 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +72777 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +72777 InChIKey FBQANDYMCCZFCT-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +72778 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-18 +72778 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-18 +72778 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +72780 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 +72780 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 +72780 InChIKey FZRXVWLUOHYRDR-RDKWKEIWSA-G Marvin 26.1 7 2026-09-18 +72781 SMILE OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-18 +72781 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-18 +72781 InChIKey NABVFHUVYXEKSQ-OGADHKOYSA-N Marvin 26.1 7 2026-09-18 +72782 SMILE COC(=O)Cc1c[nH]c2ccccc12 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +72782 InChI InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +72782 InChIKey KTHADMDGDNYQRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +72788 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 +72788 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 +72788 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-18 +72826 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H40O9P -1 Marvin 26.1 7 2026-09-18 +72826 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-18 +72826 InChIKey LUTDZDAPSDZVAL-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 +72827 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-18 +72827 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-18 +72827 InChIKey HFJVKBVEKQHVTO-XZOQPEGZSA-M Marvin 26.1 7 2026-09-18 +72828 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 +72828 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 +72828 InChIKey FQQQKGAFQIIGLQ-SNZQZGEVSA-M Marvin 26.1 7 2026-09-18 +72829 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC C38H74O10P -1 Marvin 26.1 7 2026-09-18 +72829 InChI InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35-,36+/m0/s1 C38H74O10P -1 Marvin 26.1 7 2026-09-18 +72829 InChIKey BIABMEZBCHDPBV-MPQUPPDSSA-M Marvin 26.1 7 2026-09-18 +72830 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C36H70O10P -1 Marvin 26.1 7 2026-09-18 +72830 InChI InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/p-1/t33-,34+/m0/s1 C36H70O10P -1 Marvin 26.1 7 2026-09-18 +72830 InChIKey ZAXBYLHGBBMAAY-SZAHLOSFSA-M Marvin 26.1 7 2026-09-18 +72831 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC C40H78O10P -1 Marvin 26.1 7 2026-09-18 +72831 InChI InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1 C40H78O10P -1 Marvin 26.1 7 2026-09-18 +72831 InChIKey WYVBOKLMHDFYQD-QPPIDDCLSA-M Marvin 26.1 7 2026-09-18 +72832 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H76O10P -1 Marvin 26.1 7 2026-09-18 +72832 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 +72832 InChIKey GTCKEWVHTGGUSN-HGWHEPCSSA-M Marvin 26.1 7 2026-09-18 +72833 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C25H48O12P -1 Marvin 26.1 7 2026-09-18 +72833 InChI InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/p-1/t18-,20-,21-,22+,23-,24-,25-/m1/s1 C25H48O12P -1 Marvin 26.1 7 2026-09-18 +72833 InChIKey UOXRPRZMAROFPH-OAOCPRPWSA-M Marvin 26.1 7 2026-09-18 +72834 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C45H78O13P -1 Marvin 26.1 7 2026-09-18 +72834 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/p-1/b13-11-,18-17-,22-20-,28-26-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 +72834 InChIKey KIQYUSYSJTUGFZ-LSLODQAYSA-M Marvin 26.1 7 2026-09-18 +72835 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H78O13P -1 Marvin 26.1 7 2026-09-18 +72835 InChI InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/p-1/t33-,36-,37-,38+,39-,40-,41-/m1/s1 C41H78O13P -1 Marvin 26.1 7 2026-09-18 +72835 InChIKey IBUKXRINTKQBRQ-KCKFLZCVSA-M Marvin 26.1 7 2026-09-18 +72836 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C43H82O13P -1 Marvin 26.1 7 2026-09-18 +72836 InChI InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/p-1/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H82O13P -1 Marvin 26.1 7 2026-09-18 +72836 InChIKey NEXFZIYXCPIHEF-BHIZUYRXSA-M Marvin 26.1 7 2026-09-18 +72837 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O13P -1 Marvin 26.1 7 2026-09-18 +72837 InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H80O13P -1 Marvin 26.1 7 2026-09-18 +72837 InChIKey PDLAMJKMOKWLAJ-KTBSNPQYSA-M Marvin 26.1 7 2026-09-18 +72838 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78O13P -1 Marvin 26.1 7 2026-09-18 +72838 InChI InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H78O13P -1 Marvin 26.1 7 2026-09-18 +72838 InChIKey BSNJSZUDOMPYIR-CUKLWHKZSA-M Marvin 26.1 7 2026-09-18 +72839 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H78O10P -1 Marvin 26.1 7 2026-09-18 +72839 InChI InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1 C40H78O10P -1 Marvin 26.1 7 2026-09-18 +72839 InChIKey KBPVYRBBONZJHF-QPPIDDCLSA-M Marvin 26.1 7 2026-09-18 +72840 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H74O10P -1 Marvin 26.1 7 2026-09-18 +72840 InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-/t37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-18 +72840 InChIKey ATBOMIWRCZXYSZ-WLGRLVTESA-M Marvin 26.1 7 2026-09-18 +72841 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-18 +72841 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 +72841 InChIKey PAZGBAOHGQRCBP-HGWHEPCSSA-M Marvin 26.1 7 2026-09-18 +72845 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H80O10P -1 Marvin 26.1 7 2026-09-18 +72845 InChI InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/p-1/b20-18-/t39-,40+/m0/s1 C42H80O10P -1 Marvin 26.1 7 2026-09-18 +72845 InChIKey ZEFGRNLJASLRBZ-QIJYXWHJSA-M Marvin 26.1 7 2026-09-18 +72857 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O C37H71O8P -2 Marvin 26.1 7 2026-09-18 +72857 InChI InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/p-2/t35-/m1/s1 C37H71O8P -2 Marvin 26.1 7 2026-09-18 +72857 InChIKey GASPGIDKILJBMM-PGUFJCEWSA-L Marvin 26.1 7 2026-09-18 +72858 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C33H63O8P -2 Marvin 26.1 7 2026-09-18 +72858 InChI InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1 C33H63O8P -2 Marvin 26.1 7 2026-09-18 +72858 InChIKey GLOXZZHEZYKXNV-WJOKGBTCSA-L Marvin 26.1 7 2026-09-18 +72859 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C35H67O8P -2 Marvin 26.1 7 2026-09-18 +72859 InChI InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 C35H67O8P -2 Marvin 26.1 7 2026-09-18 +72859 InChIKey PORPENFLTBBHSG-MGBGTMOVSA-L Marvin 26.1 7 2026-09-18 +72860 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-18 +72860 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b13-11-,18-17-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-18 +72860 InChIKey YQMUIZXKIKXZHD-UMKNCJEQSA-L Marvin 26.1 7 2026-09-18 +72864 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H67O8P -2 Marvin 26.1 7 2026-09-18 +72864 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 +72864 InChIKey SPYWWYSOADUXOQ-YABMZCMSSA-L Marvin 26.1 7 2026-09-18 +72944 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +72944 InChI InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +72944 InChIKey MOWMHIINUAQFMU-DNBVWFFRSA-R Marvin 26.1 7 2026-09-18 +72945 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-18 +72945 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-18 +72945 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-18 +72946 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H36N2O13 2 Marvin 26.1 7 2026-09-18 +72946 InChI InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/p+2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1 C18H36N2O13 2 Marvin 26.1 7 2026-09-18 +72946 InChIKey LSQKHXZMWRRDRU-GUKOCFKPSA-P Marvin 26.1 7 2026-09-18 +72947 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +72947 InChI InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +72947 InChIKey NZCOZAMBHLSNDW-HNDNCJINSA-Q Marvin 26.1 7 2026-09-18 +72948 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +72948 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +72948 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +72949 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +72949 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +72949 InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 +72950 SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 +72950 InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 +72950 InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +72951 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 +72951 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 +72951 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-18 +72956 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC C30H59NO3 0 Marvin 26.1 7 2026-09-18 +72956 InChI InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1 C30H59NO3 0 Marvin 26.1 7 2026-09-18 +72956 InChIKey HXFPPRPLRSPNIB-VARSQMIESA-N Marvin 26.1 7 2026-09-18 +72957 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H63NO3 0 Marvin 26.1 7 2026-09-18 +72957 InChI InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1 C32H63NO3 0 Marvin 26.1 7 2026-09-18 +72957 InChIKey ZKRPGPZHULJLKJ-JHRQRACZSA-N Marvin 26.1 7 2026-09-18 +72959 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C34H67NO3 0 Marvin 26.1 7 2026-09-18 +72959 InChI InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 C34H67NO3 0 Marvin 26.1 7 2026-09-18 +72959 InChIKey YDNKGFDKKRUKPY-TURZORIXSA-N Marvin 26.1 7 2026-09-18 +72960 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCCCCCC C30H58NO6P -2 Marvin 26.1 7 2026-09-18 +72960 InChI 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InChI InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 C44H80NO8P 0 Marvin 26.1 7 2026-09-18 +73003 InChIKey IIZPXYDJLKNOIY-JXPKJXOSSA-N Marvin 26.1 7 2026-09-18 +73004 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-18 +73004 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-18 +73004 InChIKey YVYMBNSKXOXSKW-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 +73005 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C37H74NO8P 0 Marvin 26.1 7 2026-09-18 +73005 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 C37H74NO8P 0 Marvin 26.1 7 2026-09-18 +73005 InChIKey SLKDGVPOSSLUAI-PGUFJCEWSA-N Marvin 26.1 7 2026-09-18 +73006 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[NH3+] C39H78NO8P 0 Marvin 26.1 7 2026-09-18 +73006 InChI InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-18 +73006 InChIKey RPJZYOHZALDGKI-DIPNUNPCSA-N Marvin 26.1 7 2026-09-18 +73007 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C39H76NO8P 0 Marvin 26.1 7 2026-09-18 +73007 InChI 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2026-09-18 +73389 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +73389 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +73418 SMILE OC[C@H](O)COC(O)[*] C4H9O4 0 Marvin 26.1 7 2026-09-18 +73432 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCC C36H68NO8 -1 Marvin 26.1 7 2026-09-18 +73432 InChI InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/p-1/b25-23+/t29-,30+,31+,33-,34-,35+,36+/m0/s1 C36H68NO8 -1 Marvin 26.1 7 2026-09-18 +73432 InChIKey IYCYEZLMOLRFAN-XSXRAWBPSA-M Marvin 26.1 7 2026-09-18 +73482 SMILE CC([O-])=N[C@@H](CSC1=C(N)C(=O)C=C2Oc3ccc(C=O)cc3N=C12)C([O-])=O C18H13N3O6S -2 Marvin 26.1 7 2026-09-18 +73482 InChI InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/p-2/t11-/m0/s1 C18H13N3O6S -2 Marvin 26.1 7 2026-09-18 +73482 InChIKey CBXHEDPBKOZZSI-NSHDSACASA-L Marvin 26.1 7 2026-09-18 +73483 SMILE CC([O-])=N[C@@H](CSC1=C(N)C(=O)C=C2Oc3ccc(cc3N=C12)C([O-])=O)C([O-])=O C18H12N3O7S -3 Marvin 26.1 7 2026-09-18 +73483 InChI InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/t10-/m0/s1 C18H12N3O7S -3 Marvin 26.1 7 2026-09-18 +73483 InChIKey KUPQDUIOULXTJZ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +73500 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +73500 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +73500 InChIKey VDDFXUMTXCQMFM-NVQRUNIKSA-I Marvin 26.1 7 2026-09-18 +73504 SMILE CCCCCCCC\C=C/CCCCCCCCO C18H36O 0 Marvin 26.1 7 2026-09-18 +73504 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- C18H36O 0 Marvin 26.1 7 2026-09-18 +73504 InChIKey ALSTYHKOOCGGFT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +73532 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-18 +73532 InChI InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-18 +73532 InChIKey OPLVZTYVQUWKHB-SDBHATRESA-L Marvin 26.1 7 2026-09-18 +73533 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 +73533 InChI InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1 C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 +73533 InChIKey VXMXKDAHJURHEN-SDBHATRESA-M Marvin 26.1 7 2026-09-18 +73534 SMILE CCCCC\C=C/C\C=C/CCCCCCCCO C18H34O 0 Marvin 26.1 7 2026-09-18 +73534 InChI InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9- C18H34O 0 Marvin 26.1 7 2026-09-18 +73534 InChIKey JXNPEDYJTDQORS-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 +73542 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C11H13N5O7P -1 Marvin 26.1 7 2026-09-18 +73543 SMILE CN1c2nc(C)c(CC[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c12 C18H22N6O9P -1 Marvin 26.1 7 2026-09-18 +73544 SMILE COC(=O)N[C@@H](CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O11P -1 Marvin 26.1 7 2026-09-18 +73550 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n2c1CC[C@H]([NH3+])C([O-])=O C17H20N6O9P -1 Marvin 26.1 7 2026-09-18 +73599 SMILE CSC([C@H]([NH2+][*])C([*])=O)C([O-])=O C5H7NO3S 0 Marvin 26.1 7 2026-09-18 +73603 SMILE CN1c2nc(C)c(CC(O)[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c12 C18H22N6O10P -1 Marvin 26.1 7 2026-09-18 +73672 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 +73672 InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 +73672 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L Marvin 26.1 7 2026-09-18 +73673 SMILE [O-]C(=O)[C@@H]1CCC(=O)O1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +73673 InChI InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/p-1/t3-/m0/s1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +73673 InChIKey QVADRSWDTZDDGR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +73674 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 +73674 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 +73674 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +73675 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C19H40N5O12 3 Marvin 26.1 7 2026-09-18 +73675 InChI InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C19H40N5O12 3 Marvin 26.1 7 2026-09-18 +73675 InChIKey PRWQRPNQDIKFBR-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 +73678 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-18 +73678 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-18 +73678 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-18 +73679 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-18 +73679 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-18 +73679 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-18 +73682 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 +73682 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 +73682 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-18 +73709 SMILE CC[C@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +73709 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +73709 InChIKey AFENDNXGAFYKQO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +73779 SMILE [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O C7H12N2O3 0 Marvin 26.1 7 2026-09-18 +73779 InChI InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 C7H12N2O3 0 Marvin 26.1 7 2026-09-18 +73779 InChIKey KZNQNBZMBZJQJO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +73784 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 +73784 InChI InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 +73784 InChIKey IEFJWDNGDZAYNZ-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +73786 SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +73786 InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +73786 InChIKey CXISPYVYMQWFLE-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +73802 SMILE [O-][N+](=O)C1=CCCCC1 C6H9NO2 0 Marvin 26.1 7 2026-09-18 +73802 InChI InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2 C6H9NO2 0 Marvin 26.1 7 2026-09-18 +73802 InChIKey DJBRXNRKYAWTBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +73850 SMILE CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO6P 0 Marvin 26.1 7 2026-09-18 +73850 InChI InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/b20-18-/t24-/m1/s1 C24H50NO6P 0 Marvin 26.1 7 2026-09-18 +73850 InChIKey HTZINLFNXLXRBC-CQLBIITFSA-N Marvin 26.1 7 2026-09-18 +73851 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H48NO7P 0 Marvin 26.1 7 2026-09-18 +73851 InChI InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 C24H48NO7P 0 Marvin 26.1 7 2026-09-18 +73851 InChIKey LFUDDCMNKWEORN-ZXEGGCGDSA-N Marvin 26.1 7 2026-09-18 +73852 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73852 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73852 InChIKey VMAJWSSWCPBIJY-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 +73856 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +73856 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +73856 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 +73857 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73857 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73857 InChIKey WSALICWLARPULC-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 +73858 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-18 +73858 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-18 +73858 InChIKey IHNKQIMGVNPMTC-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 +7386 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +7386 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +7386 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +73862 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +73862 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +73862 InChIKey JWZLRYCDDXHXDL-LCMHIRPZSA-I Marvin 26.1 7 2026-09-18 +73863 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73863 InChI InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73863 InChIKey SLYKKQSPRFJDAF-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 +73870 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +73870 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +73870 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 +73871 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73871 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73871 InChIKey UQPANOGFYCZRAV-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 +73873 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C30H50NO7P 0 Marvin 26.1 7 2026-09-18 +73873 InChI InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1 C30H50NO7P 0 Marvin 26.1 7 2026-09-18 +73873 InChIKey LSOWKZULVQWMLY-APPDJCNMSA-N Marvin 26.1 7 2026-09-18 +73883 SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +73883 InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +73883 InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-18 +73927 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C C30H50O5 0 Marvin 26.1 7 2026-09-18 +73927 InChI InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1 C30H50O5 0 Marvin 26.1 7 2026-09-18 +73927 InChIKey FZEXGDDBXLBRTD-AYIMTCTASA-N Marvin 26.1 7 2026-09-18 +73931 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 +73931 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 +73931 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 +73932 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +73932 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +73932 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-18 +73933 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +73933 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +73933 InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-18 +73934 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +73934 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +73934 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +73935 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 +73935 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 +73935 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +73936 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +73936 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +73936 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 +73937 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-18 +73937 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-18 +73937 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-18 +73938 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +73938 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +73938 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-18 +73939 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +73939 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +73939 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +73943 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +73943 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +73943 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +73953 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-18 +73953 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-18 +73953 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +73954 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-18 +73954 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-18 +73954 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +73955 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-18 +73955 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-18 +73955 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-18 +73957 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-18 +73957 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-18 +73957 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 +73962 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +73962 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +73962 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +73973 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +73973 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +73973 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 +73976 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73976 InChI InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73976 InChIKey BGWXEUDZICRUBP-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 +73977 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73977 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73977 InChIKey JJSJTIWFKNSCHC-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 +73980 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73980 InChI InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +73980 InChIKey VOMUIFOBQMYJPJ-CPIGOPAHSA-I Marvin 26.1 7 2026-09-18 +73984 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +73984 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +73984 InChIKey UUCCUHBMBRNBLG-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 +73986 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +73986 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +73986 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 +73987 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +73987 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +73987 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-18 +73988 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +73988 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +73988 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-18 +73990 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO C21H40O4 0 Marvin 26.1 7 2026-09-18 +73990 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-18 +73990 InChIKey UPWGQKDVAURUGE-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +73991 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +73991 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +73991 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-18 +73993 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +73993 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +73993 InChIKey UQYSJTDLRLYPNU-OOXGFABVSA-J Marvin 26.1 7 2026-09-18 +73995 SMILE [NH3+][C@@H](CCc1ncc(C[C@H]([NH2+][*])C([*])=O)[nH]1)C([O-])=O C10H15N4O3 1 Marvin 26.1 7 2026-09-18 +73996 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +73996 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +73996 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-18 +73997 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 +73997 InChI InChI=1S/C18H27N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 +73997 InChIKey LYAUULHYMIMPRX-XEDXKBCUSA-K Marvin 26.1 7 2026-09-18 +73998 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-18 +73998 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 +73998 InChIKey SCNLPRDASXIFJK-BSAOHMCWSA-L Marvin 26.1 7 2026-09-18 +73999 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +73999 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +73999 InChIKey CZOSTDZGCCEZTJ-WMHOIYFHSA-N Marvin 26.1 7 2026-09-18 +74000 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC C40H78NO8P 0 Marvin 26.1 7 2026-09-18 +74000 InChI InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-/t38-/m1/s1 C40H78NO8P 0 Marvin 26.1 7 2026-09-18 +74000 InChIKey QIBZFHLFHCIUOT-NPBIGWJUSA-N Marvin 26.1 7 2026-09-18 +74001 SMILE CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO C21H44O3 0 Marvin 26.1 7 2026-09-18 +74001 InChI InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 C21H44O3 0 Marvin 26.1 7 2026-09-18 +74001 InChIKey OGBUMNBNEWYMNJ-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +74004 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +74004 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +74004 InChIKey JXITWCJAPKTFER-DDEUYAGPSA-K Marvin 26.1 7 2026-09-18 +74006 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 +74006 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 +74006 InChIKey ZEUIOZPPYUDCRR-YLALLHFRSA-K Marvin 26.1 7 2026-09-18 +74011 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74011 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74011 InChIKey ASKKPQKSCFYPPP-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 +74012 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74012 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74012 InChIKey PUWDUOCPCWFEFG-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 +74020 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H52O8 0 Marvin 26.1 7 2026-09-18 +74020 InChI InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H52O8 0 Marvin 26.1 7 2026-09-18 +74020 InChIKey WXMARHKAXWRNDM-GAMIEDRGSA-N Marvin 26.1 7 2026-09-18 +74023 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C45H72O16 0 Marvin 26.1 7 2026-09-18 +74023 InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H72O16 0 Marvin 26.1 7 2026-09-18 +74023 InChIKey VNONINPVFQTJOC-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-18 +74026 SMILE C[C@@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74O17 0 Marvin 26.1 7 2026-09-18 +74026 InChI InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74O17 0 Marvin 26.1 7 2026-09-18 +74026 InChIKey HTURSHLCTQHPMM-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-18 +74034 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74034 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74034 InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-18 +74054 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74054 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74054 InChIKey DFYFQQXXTCLFNG-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 +74068 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74068 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74068 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 +74069 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74069 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74069 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 +74070 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74070 InChI InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74070 InChIKey TWKFVJBYYSLPHE-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 +74071 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74071 InChI InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74071 InChIKey OYATWRUGHUAXMW-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 +74083 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74083 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74083 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 +74084 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74084 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74084 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 +74086 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74086 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74086 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 +74087 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74087 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74087 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 +74100 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCC\C=C/CCCCCCCC C36H71NO3 0 Marvin 26.1 7 2026-09-18 +74100 InChI InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-/t34-,35+/m0/s1 C36H71NO3 0 Marvin 26.1 7 2026-09-18 +74100 InChIKey MJQIARGPQMNBGT-WWUCIAQXSA-N Marvin 26.1 7 2026-09-18 +74115 SMILE CCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74115 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25?,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74115 InChIKey KCYAHSOGWAZYJF-QGGHQSAPSA-I Marvin 26.1 7 2026-09-18 +74116 SMILE CCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74116 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,31-,32-,33+,37-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74116 InChIKey OJQMIXCIJFLULT-WRPLWBMRSA-I Marvin 26.1 7 2026-09-18 +74117 SMILE CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74117 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31?,32-,35-,36-,37+,41-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74117 InChIKey TXHBQUJRFDOFJT-FBLBILBLSA-I Marvin 26.1 7 2026-09-18 +74118 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74118 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33?,34-,37-,38-,39+,43-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74118 InChIKey RFMGUQJXIXHESC-YPMIVOHTSA-I Marvin 26.1 7 2026-09-18 +74119 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +74119 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +74119 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +74128 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74128 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74128 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 +74130 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-18 +74130 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-18 +74130 InChIKey YUULKFVZRXQHPM-ATHUGRIKSA-N Marvin 26.1 7 2026-09-18 +74132 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC C44H87NO3 0 Marvin 26.1 7 2026-09-18 +74132 InChI InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1 C44H87NO3 0 Marvin 26.1 7 2026-09-18 +74132 InChIKey CTSPXOBSUIWAAB-SNMLQRCYSA-N Marvin 26.1 7 2026-09-18 +74134 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74134 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74134 InChIKey JVXVVYLDZADSQX-UNLUTKPOSA-I Marvin 26.1 7 2026-09-18 +74141 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74141 InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74141 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 +74143 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +74143 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +74143 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-18 +74146 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +74151 SMILE CCCCCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C19H36NO2S 1 Marvin 26.1 7 2026-09-18 +74153 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +74153 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +74153 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-18 +74155 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 +74155 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 +74155 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74156 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +74156 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +74156 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74158 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +74158 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +74158 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +74160 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 +74161 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +74162 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 +74164 SMILE [O-][N+](=O)C1CCCCC1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +74164 InChI InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +74164 InChIKey NJNQUTDUIPVROZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +74165 SMILE C\C=C\C=C C5H8 0 Marvin 26.1 7 2026-09-18 +74165 InChI InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ C5H8 0 Marvin 26.1 7 2026-09-18 +74165 InChIKey PMJHHCWVYXUKFD-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +74166 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-18 +74166 InChI InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/p+1/b14-13+/t16-,17+/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-18 +74166 InChIKey RBEJCQPPFCKTRZ-LHMZYYNSSA-O Marvin 26.1 7 2026-09-18 +74167 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC C41H81NO3 0 Marvin 26.1 7 2026-09-18 +74167 InChI InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+/t39-,40+/m0/s1 C41H81NO3 0 Marvin 26.1 7 2026-09-18 +74167 InChIKey OWQPALVMZWREMV-PUYNVXOJSA-N Marvin 26.1 7 2026-09-18 +74168 SMILE OC[C@H]1OC(=O)[C@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +74168 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +74168 InChIKey CUOKHACJLGPRHD-BXXZVTAOSA-N Marvin 26.1 7 2026-09-18 +74169 SMILE C[C@H]([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-18 +74169 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1 C3H8N2O 0 Marvin 26.1 7 2026-09-18 +74169 InChIKey HQMLIDZJXVVKCW-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +74185 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3 0 Marvin 26.1 7 2026-09-18 +74214 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +74214 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +74214 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-18 +74215 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)[*] C23H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +74216 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 +74224 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 +74224 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +74224 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74228 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74228 InChI InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74228 InChIKey ZNUFFDLELVUGGI-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 +74229 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74229 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4,7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74229 InChIKey UFOLUPGZIVIRNI-NXZKYKDTSA-I Marvin 26.1 7 2026-09-18 +74230 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74230 InChI InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74230 InChIKey KBXFXYVDMGJPST-BNZYNTMKSA-I Marvin 26.1 7 2026-09-18 +74233 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74233 InChI InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74233 InChIKey XGEVUTCMPBIGMN-BNZYNTMKSA-I Marvin 26.1 7 2026-09-18 +74243 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H52O12P -1 Marvin 26.1 7 2026-09-18 +74243 InChI InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H52O12P -1 Marvin 26.1 7 2026-09-18 +74243 InChIKey MXAFDFDAIFZFET-CZDOQZASSA-M Marvin 26.1 7 2026-09-18 +74245 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C47H80O13P -1 Marvin 26.1 7 2026-09-18 +74245 InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b7-5-,13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H80O13P -1 Marvin 26.1 7 2026-09-18 +74245 InChIKey SUYDNPBYMBTSMM-LLZKZNPQSA-M Marvin 26.1 7 2026-09-18 +74246 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74246 InChI InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74246 InChIKey JPTNEMJACWNTHI-PWNBCAMESA-I Marvin 26.1 7 2026-09-18 +74247 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74247 InChI InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4,7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74247 InChIKey WPHHFWCXOZFJJJ-PWNBCAMESA-I Marvin 26.1 7 2026-09-18 +74249 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74249 InChI InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74249 InChIKey GIBNFNNIFHXPAH-QHRZQZEYSA-I Marvin 26.1 7 2026-09-18 +74254 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74254 InChI InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74254 InChIKey HJUCRMBCCUXJJG-VDFNWWPHSA-I Marvin 26.1 7 2026-09-18 +74257 SMILE C[C@@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H]([NH2+][*])C([*])=O C21H26N5O10P 0 Marvin 26.1 7 2026-09-18 +74259 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74259 InChI InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74259 InChIKey UOHRTBRFHCUNEG-VDFNWWPHSA-I Marvin 26.1 7 2026-09-18 +74260 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74260 InChI InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74260 InChIKey NQJHFQKOXOKOME-QHRZQZEYSA-I Marvin 26.1 7 2026-09-18 +74261 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74261 InChI InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74261 InChIKey KBBHZGUAXMCNED-WHAHIZGXSA-I Marvin 26.1 7 2026-09-18 +74262 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74262 InChI InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4,7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74262 InChIKey JDXCYLYZGNBUBN-WHAHIZGXSA-I Marvin 26.1 7 2026-09-18 +74263 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74263 InChI InChI=1S/C59H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74263 InChIKey ZEEUUVSXEIWXBC-YGXFSRDHSA-I Marvin 26.1 7 2026-09-18 +74264 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74264 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74264 InChIKey FJWJALRUNNZIBB-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 +74265 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74265 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74265 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 +74269 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 +74272 SMILE CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74272 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74272 InChIKey HIVSMYZAMUNFKZ-PDQACDDGSA-I Marvin 26.1 7 2026-09-18 +74275 SMILE COC(=O)[C@@H]([NH3+])CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n12 C19H25N6O9P 0 Marvin 26.1 7 2026-09-18 +74276 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74276 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74276 InChIKey IJFLXRCJWPKGKJ-IGYWURMESA-I Marvin 26.1 7 2026-09-18 +74278 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74278 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74278 InChIKey DEHLMTDDPWDRDR-ODUGITAYSA-I Marvin 26.1 7 2026-09-18 +74279 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74279 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74279 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-18 +74280 SMILE CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74280 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,20-,21-,22+,26-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74280 InChIKey VAAHKRMGOFIORX-RLVCGTLZSA-I Marvin 26.1 7 2026-09-18 +74281 SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74281 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74281 InChIKey GGUUXBBWTGIIGE-KESUDTCVSA-I Marvin 26.1 7 2026-09-18 +74282 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74282 InChI InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74282 InChIKey CXUKHIHKLFZEFF-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 +74283 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74283 InChI InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74283 InChIKey IZDHERUQVKFIRY-OIWJCRNUSA-I Marvin 26.1 7 2026-09-18 +74285 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74285 InChI InChI=1S/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74285 InChIKey XZJYJSSUQOWWAC-OIWJCRNUSA-I Marvin 26.1 7 2026-09-18 +74286 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74286 InChI InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74286 InChIKey ZXWSUHYGFMIIBP-TUGBWWEVSA-I Marvin 26.1 7 2026-09-18 +74287 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74287 InChI InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74287 InChIKey VSWHXAABAUMXIZ-TUGBWWEVSA-I Marvin 26.1 7 2026-09-18 +74288 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74288 InChI InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74288 InChIKey SJGYKRZVARNDFR-CCCQGKLYSA-I Marvin 26.1 7 2026-09-18 +74289 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74289 InChI InChI=1S/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74289 InChIKey AZSLDHILIKNKKU-CCCQGKLYSA-I Marvin 26.1 7 2026-09-18 +74290 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74290 InChI InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74290 InChIKey KAXXEGHBFGJKMS-HCKQOBBTSA-I Marvin 26.1 7 2026-09-18 +74291 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74291 InChI InChI=1S/C55H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4-7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74291 InChIKey RUPACIGRXCXRPD-HCKQOBBTSA-I Marvin 26.1 7 2026-09-18 +74292 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74292 InChI InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74292 InChIKey JMBIRQSFRFXQDX-GEMDTXPYSA-I Marvin 26.1 7 2026-09-18 +74293 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74293 InChI InChI=1S/C57H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4-7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74293 InChIKey FLEXVBLUUFFABO-GEMDTXPYSA-I Marvin 26.1 7 2026-09-18 +74294 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74294 InChI InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74294 InChIKey AHHDQEJMPXMIQP-WMVBGHTASA-I Marvin 26.1 7 2026-09-18 +74296 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74296 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74296 InChIKey HEJOXXLSCAQQGQ-CNUSVTAZSA-I Marvin 26.1 7 2026-09-18 +74297 SMILE CCCCCC\C=C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74297 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74297 InChIKey AHZCZESKRQDJSS-CQBJTUNBSA-I Marvin 26.1 7 2026-09-18 +74298 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74298 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74298 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-18 +74299 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +74299 InChI InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ C20H34O 0 Marvin 26.1 7 2026-09-18 +74299 InChIKey IQDXAJNQKSIPGB-HQSZAHFGSA-N Marvin 26.1 7 2026-09-18 +74304 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74304 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74304 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 +74305 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74305 InChI InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74305 InChIKey ZPEHOKYKIUTRAM-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 +74306 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74306 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74306 InChIKey GDFIQBSSDWNLSB-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 +74307 SMILE CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74307 InChI InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74307 InChIKey DRABUZIHHACUPI-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 +74308 SMILE CCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74308 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h10-11,25-27,31-33,37,48-49H,4-9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b11-10-/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74308 InChIKey QVENOJALUCULON-VYZXCZBTSA-I Marvin 26.1 7 2026-09-18 +74309 SMILE CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74309 InChI InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74309 InChIKey VLBCUOVMSMAIJC-VTINEICCSA-I Marvin 26.1 7 2026-09-18 +74310 SMILE CCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74310 InChI InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b9-8-/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74310 InChIKey XMPFXBHKBOCKOI-IKTIRWBQSA-I Marvin 26.1 7 2026-09-18 +74311 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74311 InChI InChI=1S/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 C49H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74311 InChIKey ZGSDUFJFPPNTJJ-WWHNOTAJSA-I Marvin 26.1 7 2026-09-18 +74312 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74312 InChI InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74312 InChIKey VBQUMILRYSEOOQ-WWHNOTAJSA-I Marvin 26.1 7 2026-09-18 +74313 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74313 InChI InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1 C51H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74313 InChIKey BFUZZODUNWZTTG-OOTIUQQPSA-I Marvin 26.1 7 2026-09-18 +74315 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74315 InChI InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74315 InChIKey CPVCHMGNFDZZTI-OOTIUQQPSA-I Marvin 26.1 7 2026-09-18 +74316 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74316 InChI InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 C53H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74316 InChIKey AZGXVSZAGKTMIU-RRVBCPTNSA-I Marvin 26.1 7 2026-09-18 +74317 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74317 InChI InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74317 InChIKey WFUHXHKCMNTWFI-RRVBCPTNSA-I Marvin 26.1 7 2026-09-18 +74318 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74318 InChI InChI=1S/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1 C55H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74318 InChIKey DSDSWZHOYIWIQK-MPCBISQCSA-I Marvin 26.1 7 2026-09-18 +74319 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74319 InChI InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74319 InChIKey FXRHOTNQXWRAIF-MPCBISQCSA-I Marvin 26.1 7 2026-09-18 +74320 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74320 InChI InChI=1S/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1 C57H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74320 InChIKey CQOJMVGIWJUDPZ-JSNRCNKJSA-I Marvin 26.1 7 2026-09-18 +74322 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C C16H26 0 Marvin 26.1 7 2026-09-18 +74322 InChI InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ C16H26 0 Marvin 26.1 7 2026-09-18 +74322 InChIKey CWLVBFJCJXHUCF-RNPYNJAESA-N Marvin 26.1 7 2026-09-18 +74328 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74328 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74328 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 +74329 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74329 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74329 InChIKey UERYNYFAFQPKQI-TYDLXKLOSA-I Marvin 26.1 7 2026-09-18 +74334 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74334 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74334 InChIKey MUBUSEARPWRSQN-BUSXXEPMSA-I Marvin 26.1 7 2026-09-18 +74335 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H45O13P -1 Marvin 26.1 7 2026-09-18 +74337 SMILE [NH3+][C@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +74337 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +74337 InChIKey DCXYFEDJOCDNAF-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +74338 SMILE CC(C)[C@@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +74338 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +74338 InChIKey KZSNJWFQEVHDMF-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +74339 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74339 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b13-12-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74339 InChIKey PVZUHJMOMJKUEF-HATLACBZSA-I Marvin 26.1 7 2026-09-18 +74340 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C25H52NO7P 0 Marvin 26.1 7 2026-09-18 +74340 InChI InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 C25H52NO7P 0 Marvin 26.1 7 2026-09-18 +74340 InChIKey SRRQPVVYXBTRQK-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 +74344 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-18 +74344 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-18 +74344 InChIKey LAXQYRRMGGEGOH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-18 +74354 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C29H33NO10 0 Marvin 26.1 7 2026-09-18 +74354 InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 C29H33NO10 0 Marvin 26.1 7 2026-09-18 +74354 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N Marvin 26.1 7 2026-09-18 +74359 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +74359 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +74359 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +74361 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +74361 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +74361 InChIKey PKYGGJJSPHKEPX-SOSDAJRSSA-J Marvin 26.1 7 2026-09-18 +74362 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +74362 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +74362 InChIKey ULCYRFMKALIVKM-BIBXUMTPSA-J Marvin 26.1 7 2026-09-18 +74363 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 +74363 InChI InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-2/t3-,4-/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 +74363 InChIKey XAEWTDMGFGHWFK-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 +74387 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 +74387 InChI InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 +74387 InChIKey HJCMDXDYPOUFDY-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +74388 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +74388 InChI InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +74388 InChIKey XZWXFWBHYRFLEF-FSPLSTOPSA-M Marvin 26.1 7 2026-09-18 +74389 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +74389 InChI InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +74389 InChIKey RDIKFPRVLJLMER-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +74390 SMILE C[C@@H](O)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C7H13N2O4 -1 Marvin 26.1 7 2026-09-18 +74390 InChI InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/p-1/t3-,4+,5-/m0/s1 C7H13N2O4 -1 Marvin 26.1 7 2026-09-18 +74390 InChIKey BUQICHWNXBIBOG-LMVFSUKVSA-M Marvin 26.1 7 2026-09-18 +74391 SMILE [NH3+]CC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C6H9N3O4 -2 Marvin 26.1 7 2026-09-18 +74391 InChI InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/p-2/t3-/m0/s1 C6H9N3O4 -2 Marvin 26.1 7 2026-09-18 +74391 InChIKey FUESBOMYALLFNI-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +74392 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H11N3O4 -2 Marvin 26.1 7 2026-09-18 +74392 InChI InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t4-/m0/s1 C7H11N3O4 -2 Marvin 26.1 7 2026-09-18 +74392 InChIKey PNMUAGGSDZXTHX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +74393 SMILE CSCC[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3S -1 Marvin 26.1 7 2026-09-18 +74393 InChI InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1 C7H13N2O3S -1 Marvin 26.1 7 2026-09-18 +74393 InChIKey PFMUCCYYAAFKTH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +74394 SMILE CSCC[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 +74394 InChI InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 +74394 InChIKey JHKXZYLNVJRAAJ-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +74408 SMILE CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O C14H15O4 -1 Marvin 26.1 7 2026-09-18 +74408 InChI InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C14H15O4 -1 Marvin 26.1 7 2026-09-18 +74408 InChIKey VRMYGSOHQOAIFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74411 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +74414 SMILE CC(CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +74414 InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +74414 InChIKey PHENTZNALBMCQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74415 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C15H19N5O6P -1 Marvin 26.1 7 2026-09-18 +74416 SMILE CC(C)=CCNc1nc([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C15H18N5O6PS -2 Marvin 26.1 7 2026-09-18 +74417 SMILE CSc1nc2n(cnc2c(NCC=C(C)C)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C16H22N5O6PS 0 Marvin 26.1 7 2026-09-18 +74418 SMILE C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H17N6O10P -2 Marvin 26.1 7 2026-09-18 +74419 SMILE C[C@@H](O)[C@H](NC(=O)Nc1[nH+]c([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H17N6O10PS -2 Marvin 26.1 7 2026-09-18 +74420 SMILE CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C([O-])=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c2n1 C16H19N6O10PS -2 Marvin 26.1 7 2026-09-18 +74422 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O)c2cc3OCOc3cc12 C21H20O8 0 Marvin 26.1 7 2026-09-18 +74422 InChI InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 +74422 InChIKey YVCVYCSAAZQOJI-JHQYFNNDSA-N Marvin 26.1 7 2026-09-18 +74424 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74424 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74424 InChIKey BEEQBBPNTYBGDP-BUSXXEPMSA-I Marvin 26.1 7 2026-09-18 +74426 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74426 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74426 InChIKey GPKHWNMCLWDFOL-VCMLSESPSA-I Marvin 26.1 7 2026-09-18 +74427 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74427 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74427 InChIKey HPMVBGKWFWCZAY-LEAJHPDKSA-I Marvin 26.1 7 2026-09-18 +74434 SMILE CN(C)c1nc2n(c[n+](C)c2c([O-])[nH+]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H19N5O8P -1 Marvin 26.1 7 2026-09-18 +74434 InChI InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/p-1/t6-,8-,9-,12-/m1/s1 C13H19N5O8P -1 Marvin 26.1 7 2026-09-18 +74434 InChIKey ZKNRLOCMOKOKHW-WOUKDFQISA-M Marvin 26.1 7 2026-09-18 +74443 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1CCC(=O)NC1=O C9H12N2O8P -1 Marvin 26.1 7 2026-09-18 +74445 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O7P -1 Marvin 26.1 7 2026-09-18 +74447 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 +74449 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N5O6P -1 Marvin 26.1 7 2026-09-18 +74450 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC C42H81NO3 0 Marvin 26.1 7 2026-09-18 +74450 InChI InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1 C42H81NO3 0 Marvin 26.1 7 2026-09-18 +74450 InChIKey VJSBNBBOSZJDKB-KPEYJIHVSA-N Marvin 26.1 7 2026-09-18 +74454 SMILE [NH3+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C10H14N3O7PS 0 Marvin 26.1 7 2026-09-18 +74455 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C11H16N3O7PS 0 Marvin 26.1 7 2026-09-18 +74457 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +74463 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O C9H16O11P -1 Marvin 26.1 7 2026-09-18 +74475 SMILE CCCCCCCCCCCCCCCC(O)=N C16H33NO 0 Marvin 26.1 7 2026-09-18 +74475 InChI InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) C16H33NO 0 Marvin 26.1 7 2026-09-18 +74475 InChIKey HSEMFIZWXHQJAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +74477 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O6P 0 Marvin 26.1 7 2026-09-18 +74478 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 +74480 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O7P 0 Marvin 26.1 7 2026-09-18 +74481 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C11H13N5O7P -1 Marvin 26.1 7 2026-09-18 +74483 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N=C1N C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 +74486 SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 +74491 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=[NH2+] C11H14N5O6P 0 Marvin 26.1 7 2026-09-18 +74493 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C12H15N5O6P -1 Marvin 26.1 7 2026-09-18 +74495 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(N)=NC1=O C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 +74497 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H14N5O6P 0 Marvin 26.1 7 2026-09-18 +74502 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 +74506 SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 +74508 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O10P -1 Marvin 26.1 7 2026-09-18 +74511 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O10P -1 Marvin 26.1 7 2026-09-18 +74513 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C12H15N5O7P -1 Marvin 26.1 7 2026-09-18 +74535 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)N=C([O-])CCCCCCCCCCCCC\C=C/CCCCCCCC C47H92N2O6P -1 Marvin 26.1 7 2026-09-18 +74535 InChI InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p-1/b21-20-,40-38+/t45-,46+/m0/s1 C47H92N2O6P -1 Marvin 26.1 7 2026-09-18 +74535 InChIKey WKZHECFHXLTOLJ-QYKFWSDSSA-M Marvin 26.1 7 2026-09-18 +74543 SMILE Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N5O6P -1 Marvin 26.1 7 2026-09-18 +74544 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 +74544 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 +74544 InChIKey WRGQSWVCFNIUNZ-GDCKJWNLSA-L Marvin 26.1 7 2026-09-18 +74546 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 +74546 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 +74546 InChIKey MHUWZNTUIIFHAS-DSSVUWSHSA-L Marvin 26.1 7 2026-09-18 +74547 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 +74547 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-/t20-/m1/s1 C21H37O7P -2 Marvin 26.1 7 2026-09-18 +74547 InChIKey ZQTAMPRZFOOEEP-KKFOGOCZSA-L Marvin 26.1 7 2026-09-18 +74548 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C39H69O8P -2 Marvin 26.1 7 2026-09-18 +74548 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-18 +74548 InChIKey FIJDZRJJPLMKEQ-VCAYUJMESA-L Marvin 26.1 7 2026-09-18 +74549 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-18 +74549 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b4-3-,7-6-,10-9-/t20-/m1/s1 C21H35O7P -2 Marvin 26.1 7 2026-09-18 +74549 InChIKey DVNZKWQUAXJYGB-LVTNFWOSSA-L Marvin 26.1 7 2026-09-18 +74550 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])([O-])=O C39H67O8P -2 Marvin 26.1 7 2026-09-18 +74550 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 +74550 InChIKey LXKCDRKFJMBKAN-DEXHSTLTSA-L Marvin 26.1 7 2026-09-18 +74551 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C37H69O8P -2 Marvin 26.1 7 2026-09-18 +74551 InChI InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1 C37H69O8P -2 Marvin 26.1 7 2026-09-18 +74551 InChIKey ZSXHMDPHNCOWSV-QEJMHMKOSA-L Marvin 26.1 7 2026-09-18 +74552 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C39H73O8P -2 Marvin 26.1 7 2026-09-18 +74552 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-18 +74552 InChIKey XIERONXOJKEALF-PXYGFXEISA-L Marvin 26.1 7 2026-09-18 +74554 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C20H39O7P -2 Marvin 26.1 7 2026-09-18 +74554 InChI InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/p-2/t19-/m1/s1 C20H39O7P -2 Marvin 26.1 7 2026-09-18 +74554 InChIKey AXKVUJMUBAXXKG-LJQANCHMSA-L Marvin 26.1 7 2026-09-18 +74556 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C38H71O8P -2 Marvin 26.1 7 2026-09-18 +74556 InChI InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1 C38H71O8P -2 Marvin 26.1 7 2026-09-18 +74556 InChIKey NSSGSPXMZNTFGQ-QJEXQQAGSA-L Marvin 26.1 7 2026-09-18 +74558 SMILE CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C38H71O8P -2 Marvin 26.1 7 2026-09-18 +74558 InChI InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1 C38H71O8P -2 Marvin 26.1 7 2026-09-18 +74558 InChIKey PWVGZLUPKLWHNU-QJEXQQAGSA-L Marvin 26.1 7 2026-09-18 +74560 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O8P -2 Marvin 26.1 7 2026-09-18 +74560 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-18 +74560 InChIKey HHMKVXGZZUOMHM-XZRWTQCASA-L Marvin 26.1 7 2026-09-18 +74563 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H69O8P -2 Marvin 26.1 7 2026-09-18 +74563 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,19-17-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-18 +74563 InChIKey MVSJLGUSXDKOAR-PKJIHPHSSA-L Marvin 26.1 7 2026-09-18 +74565 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H41O7P -2 Marvin 26.1 7 2026-09-18 +74565 InChI InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-18 +74565 InChIKey LAYXSTYJRSVXIH-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 +74578 SMILE CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C36H67O8P -2 Marvin 26.1 7 2026-09-18 +74578 InChI InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H2,39,40,41)/p-2/b18-17-/t34-/m1/s1 C36H67O8P -2 Marvin 26.1 7 2026-09-18 +74578 InChIKey CTDPEXWSWAIKJE-RZCWWDNZSA-L Marvin 26.1 7 2026-09-18 +74579 SMILE CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C35H65O8P -2 Marvin 26.1 7 2026-09-18 +74579 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 +74579 InChIKey SOEWBJRWWSGRKM-NTEJXHNLSA-L Marvin 26.1 7 2026-09-18 +74581 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-18 +74581 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1 C21H35O7P -2 Marvin 26.1 7 2026-09-18 +74581 InChIKey KWFUSJZUJLGPTO-ZJVPVJIZSA-L Marvin 26.1 7 2026-09-18 +74582 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C39H67O8P -2 Marvin 26.1 7 2026-09-18 +74582 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-,25-23-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 +74582 InChIKey PMILXINPEBVJKS-FCFBPKLPSA-L Marvin 26.1 7 2026-09-18 +74583 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H45O7P -2 Marvin 26.1 7 2026-09-18 +74583 InChI InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/p-2/t22-/m1/s1 C23H45O7P -2 Marvin 26.1 7 2026-09-18 +74583 InChIKey NWCZIQDBEQKZSD-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 +74584 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C41H77O8P -2 Marvin 26.1 7 2026-09-18 +74584 InChI InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1 C41H77O8P -2 Marvin 26.1 7 2026-09-18 +74584 InChIKey CHEVROLFHYXCIJ-PIIKPTFNSA-L Marvin 26.1 7 2026-09-18 +74586 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-18 +74586 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 +74586 InChIKey IZDWXHIHOWRUTO-NTEJXHNLSA-L Marvin 26.1 7 2026-09-18 +74596 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*] C12H21NO13P -1 Marvin 26.1 7 2026-09-18 +74604 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +74604 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +74604 InChIKey BFYVNQYQCUGISK-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +74617 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H45NO9P -1 Marvin 26.1 7 2026-09-18 +74617 InChI InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1 C24H45NO9P -1 Marvin 26.1 7 2026-09-18 +74617 InChIKey JZWNYZVVZXZRRH-YFKVPUFHSA-M Marvin 26.1 7 2026-09-18 +74631 SMILE [NH3+]CCSP([O-])([O-])=O C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 +74631 InChI InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 +74631 InChIKey RZPNFYXFSHGGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +7466 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 +7466 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 +7466 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-18 +74663 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74663 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +74663 InChIKey QKZQPYCWWGFPSM-NXZKYKDTSA-I Marvin 26.1 7 2026-09-18 +74667 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C42H82NO8P 0 Marvin 26.1 7 2026-09-18 +74667 InChI InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 C42H82NO8P 0 Marvin 26.1 7 2026-09-18 +74667 InChIKey RRVPPYNAZJRZFR-VYOBOKEXSA-N Marvin 26.1 7 2026-09-18 +74669 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-18 +74669 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-18 +74669 InChIKey SNKAWJBJQDLSFF-NVKMUCNASA-N Marvin 26.1 7 2026-09-18 +74670 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H82NO8P 0 Marvin 26.1 7 2026-09-18 +74670 InChI InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1 C44H82NO8P 0 Marvin 26.1 7 2026-09-18 +74670 InChIKey GDWULUGDXGHJIJ-VJHNMZKJSA-N Marvin 26.1 7 2026-09-18 +74671 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C46H82NO8P 0 Marvin 26.1 7 2026-09-18 +74671 InChI InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,31,33,44H,6-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1 C46H82NO8P 0 Marvin 26.1 7 2026-09-18 +74671 InChIKey ZAYXPDDGEIJGGW-VSDNDEBUSA-N Marvin 26.1 7 2026-09-18 +74691 SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74691 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74691 InChIKey ROOFWBIMBMJYGA-DSAUMYHJSA-I Marvin 26.1 7 2026-09-18 +74692 SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74692 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74692 InChIKey KRTIFNFQCJTGMV-DYAVHEMFSA-I Marvin 26.1 7 2026-09-18 +74693 SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74693 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +74693 InChIKey UVJKZCSQLMWPMV-LQJAWXTISA-I Marvin 26.1 7 2026-09-18 +74694 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 +74694 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7-/t18-/m1/s1 C19H35O7P -2 Marvin 26.1 7 2026-09-18 +74694 InChIKey GLGQZYWTNAOWHT-JTHGQSKGSA-L Marvin 26.1 7 2026-09-18 +74697 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-18 +74697 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/p-2/b16-14-,18-17-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-18 +74697 InChIKey ABDVMXLJKAKVKI-YFFVWHPVSA-L Marvin 26.1 7 2026-09-18 +74851 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C12H14N2O10P -1 Marvin 26.1 7 2026-09-18 +74853 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-18 +74853 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-18 +74853 InChIKey REWAKYJADCBFMU-BMCGWPBGSA-M Marvin 26.1 7 2026-09-18 +74882 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O10P -2 Marvin 26.1 7 2026-09-18 +74890 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 +74892 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H75NO10P -1 Marvin 26.1 7 2026-09-18 +74892 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-18 +74892 InChIKey MWONMGIZXLAUBR-QUBHBNJHSA-M Marvin 26.1 7 2026-09-18 +74894 SMILE CN1C(=[NH2+])C=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H14N3O7P 0 Marvin 26.1 7 2026-09-18 +74896 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([*])=O)O[C@H]1[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 +74897 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H75NO10P -1 Marvin 26.1 7 2026-09-18 +74897 InChI InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,40-41H,3-10,12,14-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1 C44H75NO10P -1 Marvin 26.1 7 2026-09-18 +74897 InChIKey PVENTVZLUAWWEI-OXBTWZGPSA-M Marvin 26.1 7 2026-09-18 +74898 SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])([*])=O)O[C@H]1[*] C6H10O6P -1 Marvin 26.1 7 2026-09-18 +74900 SMILE CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N3O8P -1 Marvin 26.1 7 2026-09-18 +74901 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +74901 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +74901 InChIKey JSCZUPSIMWRJHP-KQQJSZDRSA-M Marvin 26.1 7 2026-09-18 +74902 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C42H79NO10P -1 Marvin 26.1 7 2026-09-18 +74902 InChI InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-/t38-,39+/m1/s1 C42H79NO10P -1 Marvin 26.1 7 2026-09-18 +74902 InChIKey VYDABBXFPODZIE-IAJQVIMPSA-M Marvin 26.1 7 2026-09-18 +74904 SMILE CC(C)CCC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 +74904 InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 +74904 InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74905 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +74905 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +74905 InChIKey WTBFLCSPLLEDEM-JIDRGYQWSA-M Marvin 26.1 7 2026-09-18 +74909 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C40H75NO10P -1 Marvin 26.1 7 2026-09-18 +74909 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-18 +74909 InChIKey ILJAXXNZNFOOQA-DAQGAKHBSA-M Marvin 26.1 7 2026-09-18 +74917 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H38O8P -2 Marvin 26.1 7 2026-09-18 +74920 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H36O8P -2 Marvin 26.1 7 2026-09-18 +74922 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C24H36O8P -2 Marvin 26.1 7 2026-09-18 +74926 SMILE OC1OCC=C2OC(=O)C=C12 C7H6O4 0 Marvin 26.1 7 2026-09-18 +74926 InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C7H6O4 0 Marvin 26.1 7 2026-09-18 +74926 InChIKey ZRWPUFFVAOMMNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +74928 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H69O8P -2 Marvin 26.1 7 2026-09-18 +74928 InChI InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1 C41H69O8P -2 Marvin 26.1 7 2026-09-18 +74928 InChIKey LDECSGZEUCWTGS-XSMDNWERSA-L Marvin 26.1 7 2026-09-18 +74931 SMILE Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H13O7 -1 Marvin 26.1 7 2026-09-18 +74931 InChI InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 C20H13O7 -1 Marvin 26.1 7 2026-09-18 +74931 InChIKey BJSNGVYBQJIGRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +74937 SMILE CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C41H77O8P -2 Marvin 26.1 7 2026-09-18 +74937 InChI InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1 C41H77O8P -2 Marvin 26.1 7 2026-09-18 +74937 InChIKey BQDYVNRXQDSZSP-PIIKPTFNSA-L Marvin 26.1 7 2026-09-18 +74938 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-18 +74938 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-18 +74938 InChIKey XBFQFMCUPHZKTI-NZRYSPDRSA-L Marvin 26.1 7 2026-09-18 +74941 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C41H69O8P -2 Marvin 26.1 7 2026-09-18 +74941 InChI InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m1/s1 C41H69O8P -2 Marvin 26.1 7 2026-09-18 +74941 InChIKey WPZWVFHOVBEOOI-RQOUDQJUSA-L Marvin 26.1 7 2026-09-18 +74946 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +74946 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +74946 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-18 +74958 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +74958 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +74958 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +74960 SMILE COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +74960 InChI InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +74960 InChIKey FTODBIPDTXRIGS-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +74963 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H80NO8P 0 Marvin 26.1 7 2026-09-18 +74963 InChI 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InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1 C22H43NO9P -1 Marvin 26.1 7 2026-09-18 +75020 InChIKey XIVOBOJQPNEUSC-UXHICEINSA-M Marvin 26.1 7 2026-09-18 +75023 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2 -2 Marvin 26.1 7 2026-09-18 +75026 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C42H84NO8P 0 Marvin 26.1 7 2026-09-18 +75026 InChI InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 C42H84NO8P 0 Marvin 26.1 7 2026-09-18 +75026 InChIKey BYSIMVBIJVBVPA-RRHRGVEJSA-N Marvin 26.1 7 2026-09-18 +75028 SMILE 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InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +75031 InChIKey ZGNVQERQNSXHHO-AOGDOVIASA-M Marvin 26.1 7 2026-09-18 +75032 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H73NO10P -1 Marvin 26.1 7 2026-09-18 +75032 InChI InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,38-39H,3-10,12,14-16,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,18-17-,22-20-,28-26-/t38-,39+/m1/s1 C42H73NO10P -1 Marvin 26.1 7 2026-09-18 +75032 InChIKey DKLQKRSJZISZKW-KNFJROLASA-M Marvin 26.1 7 2026-09-18 +75034 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H86NO8P 0 Marvin 26.1 7 2026-09-18 +75034 InChI InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1 C44H86NO8P 0 Marvin 26.1 7 2026-09-18 +75034 InChIKey ATHVAWFAEPLPPQ-VRDBWYNSSA-N Marvin 26.1 7 2026-09-18 +75036 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +75036 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +75036 InChIKey BBYWOYAFBUOUFP-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 +75038 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C41H80NO8P 0 Marvin 26.1 7 2026-09-18 +75038 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1 C41H80NO8P 0 Marvin 26.1 7 2026-09-18 +75038 InChIKey JQKOHRZNEOQNJE-DJEJVYNPSA-N Marvin 26.1 7 2026-09-18 +75051 SMILE Nc1ccc(Cl)cc1O C6H6ClNO 0 Marvin 26.1 7 2026-09-18 +75051 InChI InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C6H6ClNO 0 Marvin 26.1 7 2026-09-18 +75051 InChIKey FZCQMIRJCGWWCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +75052 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +75052 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 +75052 InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-18 +75057 SMILE [NH3+]\C(=C\C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 +75057 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 +75057 InChIKey YEIFVAPTZWXPNE-GRSRPBPQSA-N Marvin 26.1 7 2026-09-18 +75062 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +75062 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +75062 InChIKey RFVFQQWKPSOBED-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 +75063 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C29H49NO8P 0 Marvin 26.1 7 2026-09-18 +75065 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C27H42NO10P -1 Marvin 26.1 7 2026-09-18 +75066 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C25H42NO10P -1 Marvin 26.1 7 2026-09-18 +75067 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C26H43NO8P 0 Marvin 26.1 7 2026-09-18 +75069 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H43NO8P 0 Marvin 26.1 7 2026-09-18 +75076 SMILE CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C33H61O8P -2 Marvin 26.1 7 2026-09-18 +75076 InChI InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/p-2/b16-15-/t31-/m1/s1 C33H61O8P -2 Marvin 26.1 7 2026-09-18 +75076 InChIKey JKNXYEIOFCBSHD-AHVPQQLLSA-L Marvin 26.1 7 2026-09-18 +75104 SMILE CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C40H75O8P -2 Marvin 26.1 7 2026-09-18 +75104 InChI InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/p-2/b20-18-/t38-/m1/s1 C40H75O8P -2 Marvin 26.1 7 2026-09-18 +75104 InChIKey UNOREBDSQVPLRN-CFFKTVTHSA-L Marvin 26.1 7 2026-09-18 +75105 SMILE CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +75105 InChI InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t29-,33-,34-,35+,39-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +75105 InChIKey YUJZGRUJMWKAJF-ZOUGCNRJSA-I Marvin 26.1 7 2026-09-18 +75116 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C28H49O13P -1 Marvin 26.1 7 2026-09-18 +75121 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +75121 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +75121 InChIKey HEJOXXLSCAQQGQ-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 +75122 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 +75122 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b16-14-,19-17-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 +75122 InChIKey WXGVPSHYGAKQHX-YFPMXLMLSA-L Marvin 26.1 7 2026-09-18 +75123 SMILE CCCCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +75123 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +75123 InChIKey BHTGEVYSRPHECT-AMGQQMSVSA-I Marvin 26.1 7 2026-09-18 +75124 SMILE CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C39H71O8P -2 Marvin 26.1 7 2026-09-18 +75124 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,24,26,37H,3-16,18,20-23,25,27-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,26-24-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 +75124 InChIKey ZMGRHCLBKXXQTN-KTIVZMCLSA-L Marvin 26.1 7 2026-09-18 +75137 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2 -2 Marvin 26.1 7 2026-09-18 +75139 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H50O16P2 -2 Marvin 26.1 7 2026-09-18 +75140 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H49O17P2 -2 Marvin 26.1 7 2026-09-18 +75158 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-18 +75158 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-18 +75158 InChIKey BVJSKAUUFXBDOB-LEWJYISDSA-M Marvin 26.1 7 2026-09-18 +75160 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC C37H70O13P -1 Marvin 26.1 7 2026-09-18 +75160 InChI InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/p-1/t29-,32-,33-,34+,35-,36-,37-/m1/s1 C37H70O13P -1 Marvin 26.1 7 2026-09-18 +75160 InChIKey OOIYGIBLKJXABS-AVVBPMCPSA-M Marvin 26.1 7 2026-09-18 +75161 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C38H72O10P -1 Marvin 26.1 7 2026-09-18 +75161 InChI InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,43,44)/p-1/b17-16-/t35-,36+/m0/s1 C38H72O10P -1 Marvin 26.1 7 2026-09-18 +75161 InChIKey GKSUEOBCMJKHAW-XONOHRBRSA-M Marvin 26.1 7 2026-09-18 +75163 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 +75163 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 +75163 InChIKey DSNRWDQKZIEDDB-SQYFZQSCSA-M Marvin 26.1 7 2026-09-18 +75173 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO C25H45O10P -1 Marvin 26.1 7 2026-09-18 +7518 SMILE C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 +7518 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +7518 InChIKey ZDKZHVNKFOXMND-NBEYISGCSA-N Marvin 26.1 7 2026-09-18 +75201 SMILE CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C23H40O16P2 -2 Marvin 26.1 7 2026-09-18 +75203 SMILE CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C24H39O17P2 -2 Marvin 26.1 7 2026-09-18 +75204 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 +75204 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 +75204 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +75205 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H47O17P2 -2 Marvin 26.1 7 2026-09-18 +75207 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C27H48O16P2 -2 Marvin 26.1 7 2026-09-18 +75208 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H52O16P2 -2 Marvin 26.1 7 2026-09-18 +75209 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H48O16P2 -2 Marvin 26.1 7 2026-09-18 +75210 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-18 +75210 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-18 +75210 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +75216 SMILE CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H56NO6P 0 Marvin 26.1 7 2026-09-18 +75216 InChI InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1 C26H56NO6P 0 Marvin 26.1 7 2026-09-18 +75216 InChIKey XKBJVQHMEXMFDZ-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 +75219 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +75219 InChI InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 +75219 InChIKey XPAXRSJGGFVTFM-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 +75220 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O C28H56NO8P 0 Marvin 26.1 7 2026-09-18 +75220 InChI InChI=1S/C28H56NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-24-27(37-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h27H,6-25H2,1-5H3/t27-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-18 +75220 InChIKey ILLILTKBYHPOIA-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 +75230 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75230 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75230 InChIKey ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 +75231 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +75231 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +75231 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-18 +75232 SMILE CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75232 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75232 InChIKey SGTUOBURCVMACZ-WHKAPZRYSA-M Marvin 26.1 7 2026-09-18 +75233 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75233 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18+,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75233 InChIKey SGTUOBURCVMACZ-MEVKQHDMSA-M Marvin 26.1 7 2026-09-18 +75234 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75234 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75234 InChIKey DWNBPRRXEVJMPO-OANGEUSWSA-M Marvin 26.1 7 2026-09-18 +75235 SMILE CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75235 InChI InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +75235 InChIKey FMRVHRPEVIVXKX-ZJIVTKJASA-M Marvin 26.1 7 2026-09-18 +75238 SMILE CCCCC\C=C/CCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H45NO8P 0 Marvin 26.1 7 2026-09-18 +75239 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C22H41NO8P 0 Marvin 26.1 7 2026-09-18 +75240 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C25H47NO8P 0 Marvin 26.1 7 2026-09-18 +75241 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C23H40NO10P -1 Marvin 26.1 7 2026-09-18 +75242 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C25H44NO10P -1 Marvin 26.1 7 2026-09-18 +75243 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O13P -1 Marvin 26.1 7 2026-09-18 +75245 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C46H86NO7P 0 Marvin 26.1 7 2026-09-18 +75245 InChI InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1 C46H86NO7P 0 Marvin 26.1 7 2026-09-18 +75245 InChIKey GBNPCIWXLWZJGA-IGBSIYCFSA-N Marvin 26.1 7 2026-09-18 +75263 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C14H27NO8P 0 Marvin 26.1 7 2026-09-18 +75264 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H47NO8P 0 Marvin 26.1 7 2026-09-18 +75265 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C22H43NO8P 0 Marvin 26.1 7 2026-09-18 +75266 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H78O10P -1 Marvin 26.1 7 2026-09-18 +75266 InChI InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1 C44H78O10P -1 Marvin 26.1 7 2026-09-18 +75266 InChIKey GGSONEYZZWVXFY-QPQYMHNXSA-M Marvin 26.1 7 2026-09-18 +75279 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C25H49NO8P 0 Marvin 26.1 7 2026-09-18 +75280 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO C23H43O10P -1 Marvin 26.1 7 2026-09-18 +75284 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +75284 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +75284 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +75285 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +75285 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +75285 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +75287 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +75287 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +75287 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +75288 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +75288 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +75288 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +75290 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C42H86NO7P 0 Marvin 26.1 7 2026-09-18 +75290 InChI InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 C42H86NO7P 0 Marvin 26.1 7 2026-09-18 +75290 InChIKey GTFLTTXDLGEBAI-VQJSHJPSSA-N Marvin 26.1 7 2026-09-18 +75291 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-18 +75291 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-18 +75291 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-18 +75294 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-18 +75294 InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-18 +75294 InChIKey JJSZXCSTFDBBBZ-HUESYALOSA-N Marvin 26.1 7 2026-09-18 +75296 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O C27H32NO10 1 Marvin 26.1 7 2026-09-18 +75296 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 +75296 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-18 +75297 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 +75297 InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 +75297 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O Marvin 26.1 7 2026-09-18 +75300 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC C34H68NO8P 0 Marvin 26.1 7 2026-09-18 +75300 InChI InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1 C34H68NO8P 0 Marvin 26.1 7 2026-09-18 +75300 InChIKey WHXGUMQFAMJVSQ-JGCGQSQUSA-N Marvin 26.1 7 2026-09-18 +75301 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C30H60NO8P 0 Marvin 26.1 7 2026-09-18 +75301 InChI 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11S -1 Marvin 26.1 7 2026-09-18 +75957 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +75957 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +75957 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-18 +75963 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +75963 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +75963 InChIKey ATHQCOUEZPBNLP-JWYJDYCQSA-I Marvin 26.1 7 2026-09-18 +75967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 +75967 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 +75967 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-18 +75970 SMILE Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +75970 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +75970 InChIKey FUQPZSKOSARDNY-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 +75989 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +75989 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +75989 InChIKey XHMJOUIAFHJHBW-UKFBFLRUSA-M Marvin 26.1 7 2026-09-18 +75990 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C20H31O17P2 -2 Marvin 26.1 7 2026-09-18 +75992 SMILE O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C11H13O8P -2 Marvin 26.1 7 2026-09-18 +75992 InChI InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 +75992 InChIKey BOXHYNMLHLGCCA-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +75993 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C19H32O16P2 -2 Marvin 26.1 7 2026-09-18 +75994 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C28H47O17P2 -2 Marvin 26.1 7 2026-09-18 +75995 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C32H47O17P2 -2 Marvin 26.1 7 2026-09-18 +75996 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C31H48O16P2 -2 Marvin 26.1 7 2026-09-18 +75999 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 +75999 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +75999 InChIKey MPYHGNAJOKCMAQ-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +76001 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 +76001 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +76001 InChIKey MPYHGNAJOKCMAQ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +76044 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C30H59O3 -1 Marvin 26.1 7 2026-09-18 +76044 InChI InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1 C30H59O3 -1 Marvin 26.1 7 2026-09-18 +76044 InChIKey IRPZBVZGZKVXHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76054 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)N=C(C)[O-] C38H70NO4 -1 Marvin 26.1 7 2026-09-18 +76054 InChI InChI=1S/C38H71NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b19-18-,32-30+/t36-,37+/m0/s1 C38H70NO4 -1 Marvin 26.1 7 2026-09-18 +76054 InChIKey IBQLHKWKIJLREV-DGQRKESPSA-M Marvin 26.1 7 2026-09-18 +76055 SMILE CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(C)=O C39H74O5 0 Marvin 26.1 7 2026-09-18 +76055 InChI InChI=1S/C39H74O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38H,4-17,19,21-36H2,1-3H3/b20-18-/t38-/m1/s1 C39H74O5 0 Marvin 26.1 7 2026-09-18 +76055 InChIKey OBAWASFTPOOJOU-CFFKTVTHSA-N Marvin 26.1 7 2026-09-18 +76061 SMILE CCCCCCCCCCCCCCCCOCC(O)CO C19H40O3 0 Marvin 26.1 7 2026-09-18 +76061 InChI InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3 C19H40O3 0 Marvin 26.1 7 2026-09-18 +76061 InChIKey OOWQBDFWEXAXPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76062 SMILE CCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC C37H72O4 0 Marvin 26.1 7 2026-09-18 +76062 InChI InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-35-36(38)34-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17- C37H72O4 0 Marvin 26.1 7 2026-09-18 +76062 InChIKey OHCUOFSNZQBCEP-ZPHPHTNESA-N Marvin 26.1 7 2026-09-18 +76063 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC C20H42O3 0 Marvin 26.1 7 2026-09-18 +76063 InChI InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1 C20H42O3 0 Marvin 26.1 7 2026-09-18 +76063 InChIKey XAWCMDFDFNRKGK-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 +76064 SMILE CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC C38H74O4 0 Marvin 26.1 7 2026-09-18 +76064 InChI InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-38(39)42-36-37(40-3)35-41-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,37H,4-17,19,21-36H2,1-3H3/b20-18-/t37-/m1/s1 C38H74O4 0 Marvin 26.1 7 2026-09-18 +76064 InChIKey CEVZNCTVUSCKBM-XZRWTQCASA-N Marvin 26.1 7 2026-09-18 +76065 SMILE CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/CCCCCCCC C37H70O5 0 Marvin 26.1 7 2026-09-18 +76065 InChI InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17- C37H70O5 0 Marvin 26.1 7 2026-09-18 +76065 InChIKey DOZKMFVMCATMEH-ZCXUNETKSA-N Marvin 26.1 7 2026-09-18 +76068 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C38H70NO3 -1 Marvin 26.1 7 2026-09-18 +76068 InChI InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,40)/p-1/b19-17-,20-18- C38H70NO3 -1 Marvin 26.1 7 2026-09-18 +76068 InChIKey HPOADJBREZVSHW-CLFAGFIQSA-M Marvin 26.1 7 2026-09-18 +76070 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C40H68NO3 -1 Marvin 26.1 7 2026-09-18 +76070 InChI InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/p-1/b13-11-,19-17-,21-18-,23-22-,29-27- C40H68NO3 -1 Marvin 26.1 7 2026-09-18 +76070 InChIKey IYVTXYPWJWVMDY-JNDMHECXSA-M Marvin 26.1 7 2026-09-18 +76071 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO7P 0 Marvin 26.1 7 2026-09-18 +76071 InChI InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 C26H52NO7P 0 Marvin 26.1 7 2026-09-18 +76071 InChIKey SULIDBRAXVDKBU-PTGWMXDISA-N Marvin 26.1 7 2026-09-18 +76073 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C44H86NO8P 0 Marvin 26.1 7 2026-09-18 +76073 InChI InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-/t42-/m1/s1 C44H86NO8P 0 Marvin 26.1 7 2026-09-18 +76073 InChIKey NMJCSTNQFYPVOR-VHONOUADSA-N Marvin 26.1 7 2026-09-18 +76074 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](N=C(C)[O-])[C@H](O)\C=C\CCCCCCCCCCCCC C38H72NO4 -1 Marvin 26.1 7 2026-09-18 +76074 InChI InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b32-30+/t36-,37+/m0/s1 C38H72NO4 -1 Marvin 26.1 7 2026-09-18 +76074 InChIKey GQVQVSKCUMRWET-PQCGLYSKSA-M Marvin 26.1 7 2026-09-18 +76076 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-18 +76076 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-18 +76076 InChIKey IQGPMZRCLCCXAG-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 +76077 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](N=C(C)[O-])[C@H](O)\C=C\CCCCCCCCCCCCC C36H68NO4 -1 Marvin 26.1 7 2026-09-18 +76077 InChI InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/p-1/b30-28+/t34-,35+/m0/s1 C36H68NO4 -1 Marvin 26.1 7 2026-09-18 +76077 InChIKey YHEINVWEQIWYCT-LQSBSTQLSA-M Marvin 26.1 7 2026-09-18 +76078 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-18 +76078 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 C24H50NO7P 0 Marvin 26.1 7 2026-09-18 +76078 InChIKey NEGQHKSYEYVFTD-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 +76079 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-18 +76079 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-18 +76079 InChIKey IGJKYDBBINVMLH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-18 +76080 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)N=C(C)[O-] C40H68NO4 -1 Marvin 26.1 7 2026-09-18 +76080 InChI InChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/p-1/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1 C40H68NO4 -1 Marvin 26.1 7 2026-09-18 +76080 InChIKey CMAAWROGDNJKGL-HLDXBUSGSA-M Marvin 26.1 7 2026-09-18 +76083 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +76084 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +76084 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +76084 InChIKey LSUXCWJOIAWGOU-FTJOPAKQSA-N Marvin 26.1 7 2026-09-18 +76085 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C30H50NO7P 0 Marvin 26.1 7 2026-09-18 +76085 InChI InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1 C30H50NO7P 0 Marvin 26.1 7 2026-09-18 +76085 InChIKey FTLVGMFFHDRYDI-APPDJCNMSA-N Marvin 26.1 7 2026-09-18 +76086 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)N=C(C)[O-] C38H68NO4 -1 Marvin 26.1 7 2026-09-18 +76086 InChI InChI=1S/C38H69NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b14-12-,19-18-,32-30+/t36-,37+/m0/s1 C38H68NO4 -1 Marvin 26.1 7 2026-09-18 +76086 InChIKey GGAKJIWSJJGHDP-HLWMWBLXSA-M Marvin 26.1 7 2026-09-18 +76087 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)N=C(C)[O-] C42H68NO4 -1 Marvin 26.1 7 2026-09-18 +76087 InChI InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/p-1/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1 C42H68NO4 -1 Marvin 26.1 7 2026-09-18 +76087 InChIKey CBCJAPNRANPOIX-GRUWYVAUSA-M Marvin 26.1 7 2026-09-18 +76088 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +76088 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +76088 InChIKey NOVZJYYJYIFXJC-MZMPXXGTSA-N Marvin 26.1 7 2026-09-18 +76090 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-18 +76090 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-18 +76090 InChIKey SVRBKLJIDJHADS-USWSLJGRSA-N Marvin 26.1 7 2026-09-18 +76091 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO7P 0 Marvin 26.1 7 2026-09-18 +76091 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H44NO7P 0 Marvin 26.1 7 2026-09-18 +76091 InChIKey YWOCITMXHHTBAW-XSQXPFHXSA-N Marvin 26.1 7 2026-09-18 +7610 SMILE CC\C=C/CC\C=C\C=O C9H14O 0 Marvin 26.1 7 2026-09-18 +7610 InChI InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ C9H14O 0 Marvin 26.1 7 2026-09-18 +7610 InChIKey HZYHMHHBBBSGHB-ODYTWBPASA-N Marvin 26.1 7 2026-09-18 +76104 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +76104 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +76104 InChIKey JPUKWEQWGBDDQB-DTGCRPNFSA-M Marvin 26.1 7 2026-09-18 +76150 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +76150 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +76150 InChIKey JQXGCBKGIBTCHY-KITAFTRQSA-M Marvin 26.1 7 2026-09-18 +76151 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC=O C17H28O 0 Marvin 26.1 7 2026-09-18 +76151 InChI InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- C17H28O 0 Marvin 26.1 7 2026-09-18 +76151 InChIKey NIPNNUONNZABRE-PDBXOOCHSA-N Marvin 26.1 7 2026-09-18 +76152 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O C17H27O2 -1 Marvin 26.1 7 2026-09-18 +76152 InChI InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)/p-1/b4-3-,7-6-,10-9- C17H27O2 -1 Marvin 26.1 7 2026-09-18 +76152 InChIKey FAFSAZIEJFMBBY-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +76161 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +76161 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +76161 InChIKey BFDKCISGMFXZOW-KITAFTRQSA-M Marvin 26.1 7 2026-09-18 +76166 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +76168 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO[*] C5H13NO6P 0 Marvin 26.1 7 2026-09-18 +76171 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCCC([*])=C C15H23O8P -1 Marvin 26.1 7 2026-09-18 +76176 SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +76177 SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +76202 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 +76202 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m0/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 +76202 InChIKey CVZKYDYRJQYYDJ-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +76222 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC([*])=O)NC([*])=O C20H35NO4 0 Marvin 26.1 7 2026-09-18 +76225 SMILE OC(CO[*])COC([*])=O C4H6O4 0 Marvin 26.1 7 2026-09-18 +76226 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCC C24H49NO3 0 Marvin 26.1 7 2026-09-18 +76226 InChI InChI=1S/C24H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h22-23,26-27H,3-21H2,1-2H3,(H,25,28)/t22-,23+/m0/s1 C24H49NO3 0 Marvin 26.1 7 2026-09-18 +76226 InChIKey VUMHYWBWYSPQMM-XZOQPEGZSA-N Marvin 26.1 7 2026-09-18 +76245 SMILE CC1=C(O)C(=O)C(=C)O1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +76245 InChI InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 +76245 InChIKey NPMQEIOINVDLMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76247 SMILE CC1OC(C)=C(O)C1=O C6H8O3 0 Marvin 26.1 7 2026-09-18 +76247 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 +76247 InChIKey INAXVXBDKKUCGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76251 SMILE 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InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76271 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +76272 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H]1O C20H17O10 -1 Marvin 26.1 7 2026-09-18 +76272 InChI InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O10 -1 Marvin 26.1 7 2026-09-18 +76272 InChIKey RNVUDWOQYYWXBJ-BWYUNELBSA-M Marvin 26.1 7 2026-09-18 +76273 SMILE [O-]C(=O)CCCCCCCCCCC([O-])=O C12H20O4 -2 Marvin 26.1 7 2026-09-18 +76273 InChI InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/p-2 C12H20O4 -2 Marvin 26.1 7 2026-09-18 +76273 InChIKey TVIDDXQYHWJXFK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76275 SMILE C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +76275 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +76275 InChIKey NPFKVELMLMVECN-LEBCEQFGSA-K Marvin 26.1 7 2026-09-18 +76276 SMILE [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O C16H28O4 -2 Marvin 26.1 7 2026-09-18 +76276 InChI InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 C16H28O4 -2 Marvin 26.1 7 2026-09-18 +76276 InChIKey QQHJDPROMQRDLA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76278 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O5 0 Marvin 26.1 7 2026-09-18 +76278 InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8-,9-,11-/m1/s1 C11H14N4O5 0 Marvin 26.1 7 2026-09-18 +76278 InChIKey KTJBZZQXMDSXRU-PNHWDRBUSA-N Marvin 26.1 7 2026-09-18 +76280 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +76280 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +76280 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-18 +76281 SMILE [O-]C(=O)CCCCCCCCCCCCC([O-])=O C14H24O4 -2 Marvin 26.1 7 2026-09-18 +76281 InChI InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)/p-2 C14H24O4 -2 Marvin 26.1 7 2026-09-18 +76281 InChIKey HQHCYKULIHKCEB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76282 SMILE [O-]C(=O)CCCCCCC([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-18 +76282 InChI InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2 C8H12O4 -2 Marvin 26.1 7 2026-09-18 +76282 InChIKey TYFQFVWCELRYAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76283 SMILE [O-]C(=O)CCCCCCCCC([O-])=O C10H16O4 -2 Marvin 26.1 7 2026-09-18 +76283 InChI InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/p-2 C10H16O4 -2 Marvin 26.1 7 2026-09-18 +76283 InChIKey CXMXRPHRNRROMY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76291 SMILE CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76291 InChI InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76291 InChIKey WLDUTYVSAGSKIV-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +76292 SMILE CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76292 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b10-9+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76292 InChIKey HBLOTZDYPZAZLE-OWQWVSLFSA-I Marvin 26.1 7 2026-09-18 +76297 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCC C36H68NO8 -1 Marvin 26.1 7 2026-09-18 +76297 InChI InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/p-1/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1 C36H68NO8 -1 Marvin 26.1 7 2026-09-18 +76297 InChIKey IYCYEZLMOLRFAN-IUGLYQEMSA-M Marvin 26.1 7 2026-09-18 +76298 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O C22H41O3 -1 Marvin 26.1 7 2026-09-18 +76298 InChI InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1 C22H41O3 -1 Marvin 26.1 7 2026-09-18 +76298 InChIKey PYBWSGBQPKXKOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76299 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C22H40O4 -2 Marvin 26.1 7 2026-09-18 +76299 InChI InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 C22H40O4 -2 Marvin 26.1 7 2026-09-18 +76299 InChIKey DGXRZJSPDXZJFG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +763 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O4 0 Marvin 26.1 7 2026-09-18 +763 InChI InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 +763 InChIKey CXDWHYOBSJTRJU-SRWWVFQWSA-N Marvin 26.1 7 2026-09-18 +76304 SMILE OCCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O3 -1 Marvin 26.1 7 2026-09-18 +76304 InChI InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-18 +76304 InChIKey IBPVZXPSTLXWCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76305 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C26H51O3 -1 Marvin 26.1 7 2026-09-18 +76305 InChI InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1 C26H51O3 -1 Marvin 26.1 7 2026-09-18 +76305 InChIKey GGDUSUKUCOFETL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76307 SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +76309 SMILE OC(=O)[*]C=O C2H2O3 0 Marvin 26.1 7 2026-09-18 +76311 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O C26H49O3 -1 Marvin 26.1 7 2026-09-18 +76311 InChI InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)/p-1 C26H49O3 -1 Marvin 26.1 7 2026-09-18 +76311 InChIKey UWQBXHRRMZPENW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76312 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C26H48O4 -2 Marvin 26.1 7 2026-09-18 +76312 InChI InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2 C26H48O4 -2 Marvin 26.1 7 2026-09-18 +76312 InChIKey JJWZFUFNJNGKAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76315 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCC([O-])=O C33H50N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76315 InChI InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/t21-,26-,27-,28+,32-/m1/s1 C33H50N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76315 InChIKey AWMCEAXIMVYOKU-HTKIKNFPSA-H Marvin 26.1 7 2026-09-18 +76316 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCC([O-])=O C31H46N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76316 InChI InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t19-,24-,25-,26+,30-/m1/s1 C31H46N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76316 InChIKey JZXNELIZHJCEFA-PVMJKYSESA-H Marvin 26.1 7 2026-09-18 +76317 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC([O-])=O C29H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76317 InChI InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76317 InChIKey DBCRIBJPCBKAME-NOQDIWQESA-H Marvin 26.1 7 2026-09-18 +76327 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76327 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76327 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +76330 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCC([O-])=O C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76330 InChI InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/b8-6+/t17-,22-,23-,24+,28-/m1/s1 C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76330 InChIKey UUCJVAJRAMBJMP-WBKFOJBMSA-H Marvin 26.1 7 2026-09-18 +76333 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCC([O-])=O C29H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76333 InChI InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t16-,17+,22+,23+,24-,28+/m0/s1 C29H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76333 InChIKey CYUBPHQYPCCGFQ-HZHINSRMSA-H Marvin 26.1 7 2026-09-18 +76335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCC([O-])=O C29H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76335 InChI InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76335 InChIKey YBYNWPGFFKQFTA-NOQDIWQESA-H Marvin 26.1 7 2026-09-18 +76340 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCC([O-])=O C33H48N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76340 InChI InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/b12-10+/t21-,26-,27-,28+,32-/m1/s1 C33H48N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76340 InChIKey HDHLFIYFSWIQDJ-PZNLSDOMSA-H Marvin 26.1 7 2026-09-18 +76342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCC([O-])=O C33H50N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76342 InChI InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-6/t20-,21+,26+,27+,28-,32+/m0/s1 C33H50N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76342 InChIKey OOBIFVLIQDTVQU-IWSLRNGJSA-H Marvin 26.1 7 2026-09-18 +76346 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O C33H48N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76346 InChI InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-6/t21-,26-,27-,28+,32-/m1/s1 C33H48N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76346 InChIKey GTCFNNJOLWAWQQ-HTKIKNFPSA-H Marvin 26.1 7 2026-09-18 +76347 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCC([O-])=O C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76347 InChI InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/b10-8+/t19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +76347 InChIKey JHQDYQPTIXKJBS-KWJGNTRJSA-H Marvin 26.1 7 2026-09-18 +76348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCC([O-])=O C31H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76348 InChI InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-6/t18-,19+,24+,25+,26-,30+/m0/s1 C31H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76348 InChIKey HYEKPXJYCGYZEG-BBJTXHABSA-H Marvin 26.1 7 2026-09-18 +76349 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCC([O-])=O C31H44N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76349 InChI InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-6/t19-,24-,25-,26+,30-/m1/s1 C31H44N7O20P3S -6 Marvin 26.1 7 2026-09-18 +76349 InChIKey KWGOAMVVCDRMMC-PVMJKYSESA-H Marvin 26.1 7 2026-09-18 +76356 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76356 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76356 InChIKey JJCGUWRDULVWQG-DRXNPIJBSA-I Marvin 26.1 7 2026-09-18 +76360 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76360 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76360 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-18 +76364 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76364 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76364 InChIKey UYOKHWFEUAJFMG-UIYHDVLFSA-I Marvin 26.1 7 2026-09-18 +76366 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76366 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76366 InChIKey NNEPPYNERZEJEE-VUGYPBMHSA-I Marvin 26.1 7 2026-09-18 +76367 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76367 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76367 InChIKey UIAGUJIMVQPSDP-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 +76368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76368 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76368 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-18 +76373 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76373 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29-,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76373 InChIKey KNSVYMFEJLUJST-AFMYZWIISA-I Marvin 26.1 7 2026-09-18 +76374 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76374 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76374 InChIKey WZMAIEGYXCOYSH-MKPUJKMASA-I Marvin 26.1 7 2026-09-18 +76375 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76375 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31-,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76375 InChIKey VNJQSRVXTRJVAZ-ZUIQSSPPSA-I Marvin 26.1 7 2026-09-18 +76377 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76377 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76377 InChIKey QIBKBVRVOFIKLN-YSOWJFSKSA-I Marvin 26.1 7 2026-09-18 +76378 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76378 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36-,40-,41-,42+,46-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76378 InChIKey GBMJOTOUUWGTIA-CSLACTSSSA-I Marvin 26.1 7 2026-09-18 +76382 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76382 InChI InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t37-,38-,42-,43-,44+,48-/m1/s1 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76382 InChIKey NTFBHMWCTYUQPR-LAOISBJJSA-I Marvin 26.1 7 2026-09-18 +76383 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76383 InChI InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76383 InChIKey IAMWJUVDPJPLLO-UPCCKGTFSA-I Marvin 26.1 7 2026-09-18 +76384 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76384 InChI InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t39-,40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76384 InChIKey OOHJFDLXKWKOIL-YRELWKTGSA-I Marvin 26.1 7 2026-09-18 +76385 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76385 InChI InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76385 InChIKey LXCAGLOJPFZAKV-OGGZNINVSA-I Marvin 26.1 7 2026-09-18 +76386 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76386 InChI InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76386 InChIKey QKSUSCCLLRTYKE-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 +76387 SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76387 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76387 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-I Marvin 26.1 7 2026-09-18 +76388 SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76388 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76388 InChIKey LAECEUXZOONXDY-NWGWHIGPSA-I Marvin 26.1 7 2026-09-18 +76389 SMILE CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76389 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76389 InChIKey FIPHCVZAQUEADL-OFJXWJRPSA-I Marvin 26.1 7 2026-09-18 +76391 SMILE CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76391 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76391 InChIKey UYOUIGJQABBRNN-IGGPOGQHSA-I Marvin 26.1 7 2026-09-18 +76392 SMILE CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76392 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76392 InChIKey SOQFCYAWKYIIHN-DQUKXGFZSA-I Marvin 26.1 7 2026-09-18 +76393 SMILE CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76393 InChI InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76393 InChIKey VXYLAQGCUVCPNJ-KXWYWQGCSA-I Marvin 26.1 7 2026-09-18 +76408 SMILE CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76408 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76408 InChIKey MNTSLNSVZACNCX-JPDDAYGWSA-I Marvin 26.1 7 2026-09-18 +76409 SMILE CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76409 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76409 InChIKey JLHULLPFTGLIGF-DBYUABGNSA-I Marvin 26.1 7 2026-09-18 +76410 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76410 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76410 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 +76411 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76411 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76411 InChIKey GFVFSXUAKLZOGC-NULWUIHISA-I Marvin 26.1 7 2026-09-18 +76412 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76412 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76412 InChIKey WQDZFNIBNFNRLF-XBLGNFGOSA-I Marvin 26.1 7 2026-09-18 +76415 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76415 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76415 InChIKey JHXLRLHTJYMVBK-DHDHVEHBSA-I Marvin 26.1 7 2026-09-18 +76416 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76416 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76416 InChIKey XSIBQUOFLNIVEK-XPBIURITSA-I Marvin 26.1 7 2026-09-18 +76417 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76417 InChI InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76417 InChIKey DMYSJGJJPTXMAW-JJKILJMSSA-I Marvin 26.1 7 2026-09-18 +76418 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76418 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76418 InChIKey AVRCOFDAWHWKMB-MNTHWFIHSA-I Marvin 26.1 7 2026-09-18 +76419 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76419 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76419 InChIKey IRVMODBKXAVSDS-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 +76420 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76420 InChI InChI=1S/C47H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76420 InChIKey JGQXTWKIPSTHPW-RRFHJBMGSA-I Marvin 26.1 7 2026-09-18 +76421 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76421 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4-7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76421 InChIKey KUHKGOMDGCAMJH-WJKIVSLESA-I Marvin 26.1 7 2026-09-18 +76422 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76422 InChI InChI=1S/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76422 InChIKey DJFYUJGCXYXLHR-USTMILFWSA-I Marvin 26.1 7 2026-09-18 +76428 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76428 InChI InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4-7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76428 InChIKey JXEUFGLQOCIMLF-SFEDFVPASA-I Marvin 26.1 7 2026-09-18 +76430 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76430 InChI InChI=1S/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76430 InChIKey YBZJYHMAYFENAR-XQDVMTGESA-I Marvin 26.1 7 2026-09-18 +76431 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76431 InChI InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4-7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76431 InChIKey PMUFZKASJXZMSD-BOTRCYAPSA-I Marvin 26.1 7 2026-09-18 +76432 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76432 InChI InChI=1S/C53H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76432 InChIKey WGVPAMMHPYEHJA-HLEWXMEVSA-I Marvin 26.1 7 2026-09-18 +76434 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76434 InChI InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76434 InChIKey JUNGIIYCLWKIRQ-DDUAQYCJSA-I Marvin 26.1 7 2026-09-18 +76435 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76435 InChI InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76435 InChIKey FHKKUUCZVAKCBE-QQFDMKDCSA-I Marvin 26.1 7 2026-09-18 +76436 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76436 InChI InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4-7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76436 InChIKey XBHYONKUMYHCHT-QWCIKKMASA-I Marvin 26.1 7 2026-09-18 +76437 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76437 InChI InChI=1S/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76437 InChIKey MIEDBYSONFBPDU-CJBYYQFHSA-I Marvin 26.1 7 2026-09-18 +76438 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76438 InChI InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76438 InChIKey FLCCMDDFGTYXEW-PGAAPNDCSA-I Marvin 26.1 7 2026-09-18 +76440 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76440 InChI InChI=1S/C59H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1 C59H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76440 InChIKey JVYBMQPWZSJJSQ-FNQBGYQWSA-I Marvin 26.1 7 2026-09-18 +76441 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76441 InChI InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4-7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76441 InChIKey JDCTVUCXUCAFBQ-BHEHYQGESA-I Marvin 26.1 7 2026-09-18 +76442 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76442 InChI InChI=1S/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76442 InChIKey MPHRLJCMLNJAFD-WMVBGHTASA-I Marvin 26.1 7 2026-09-18 +76455 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76455 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76455 InChIKey AUKMTTJFPKEFDQ-IVICTRQZSA-I Marvin 26.1 7 2026-09-18 +76456 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76456 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76456 InChIKey YJKOIKYLHSMLHC-ATRRWJJYSA-I Marvin 26.1 7 2026-09-18 +76457 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76457 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76457 InChIKey PCGPHLMAAZKQFQ-DZWSBZNUSA-I Marvin 26.1 7 2026-09-18 +76458 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76458 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76458 InChIKey PTROMSLVPFEIQJ-QPYOYMCKSA-I Marvin 26.1 7 2026-09-18 +76460 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76460 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76460 InChIKey KIDYDCLNVXONEF-PYBSMVOOSA-I Marvin 26.1 7 2026-09-18 +76461 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76461 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76461 InChIKey HGVXUTAEZALTIG-HKHRKLHHSA-I Marvin 26.1 7 2026-09-18 +76462 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76462 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76462 InChIKey DRQAURCKCKDINZ-KPYXOPPTSA-I Marvin 26.1 7 2026-09-18 +76464 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76464 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76464 InChIKey MMZJVINJFSRJOK-CYNJBPNESA-I Marvin 26.1 7 2026-09-18 +76466 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76466 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76466 InChIKey YDSCSXCRXINHHW-FZEVWMMTSA-I Marvin 26.1 7 2026-09-18 +76467 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76467 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76467 InChIKey SGFMOELYADHXRG-PUSKVLHNSA-I Marvin 26.1 7 2026-09-18 +76468 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76468 InChI InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76468 InChIKey WNZUYTLVQKWXFO-RQCCYJGESA-I Marvin 26.1 7 2026-09-18 +76469 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76469 InChI InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76469 InChIKey ALJKNJFIRAHTKQ-SXPOZTQLSA-I Marvin 26.1 7 2026-09-18 +76470 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76470 InChI InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76470 InChIKey ZFKMTILXBWNELO-YFDUICMCSA-I Marvin 26.1 7 2026-09-18 +76471 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76471 InChI InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76471 InChIKey LMOWYHIJZNHOAB-MYOGIKSTSA-I Marvin 26.1 7 2026-09-18 +76473 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76473 InChI InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76473 InChIKey KPOSZALBEXIMSM-JMHZWYDESA-I Marvin 26.1 7 2026-09-18 +76474 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76474 InChI InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76474 InChIKey NROCEZUQNQCDIT-HAZLEPNUSA-I Marvin 26.1 7 2026-09-18 +76475 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76475 InChI InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76475 InChIKey IGBKAKZHTGQNCW-QPNOSJOJSA-I Marvin 26.1 7 2026-09-18 +76476 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76476 InChI InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76476 InChIKey NPZZFOOSWPVLIC-AJNZEXSOSA-I Marvin 26.1 7 2026-09-18 +76477 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76477 InChI InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76477 InChIKey OWCSYUWJRXXMQT-KBHDNHGZSA-I Marvin 26.1 7 2026-09-18 +76478 SMILE CCCC(=O)OCC(CO[*])O[*] C7H12O4 0 Marvin 26.1 7 2026-09-18 +76479 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76479 InChI InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76479 InChIKey HCKSDWYBQHGZRR-IAZRHCADSA-I Marvin 26.1 7 2026-09-18 +76481 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76481 InChI InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76481 InChIKey RRPYBLLFANVYFK-JPSCZFTLSA-I Marvin 26.1 7 2026-09-18 +76483 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76483 InChI InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 C59H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76483 InChIKey YGURXRLJAPLDGC-IQFANKKTSA-I Marvin 26.1 7 2026-09-18 +76484 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76484 InChI InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76484 InChIKey RERZAECWBHIRBM-YGXFSRDHSA-I Marvin 26.1 7 2026-09-18 +76491 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76491 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76491 InChIKey HJHGIVNGUOBMSF-BDGXUZSASA-I Marvin 26.1 7 2026-09-18 +76493 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76493 InChI InChI=1S/C47H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76493 InChIKey ZMHVUCWDQCOLOQ-MPZIDFMYSA-I Marvin 26.1 7 2026-09-18 +76494 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76494 InChI InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-38,42-44,48,57,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76494 InChIKey DLISGWFAFHLYFB-YNVXCXPQSA-I Marvin 26.1 7 2026-09-18 +76495 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76495 InChI InChI=1S/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76495 InChIKey HPQINHSADAKRGK-DSARFXJESA-I Marvin 26.1 7 2026-09-18 +76496 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76496 InChI InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76496 InChIKey LWQPMSHNJXBNDV-JAGNYNQQSA-I Marvin 26.1 7 2026-09-18 +76497 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76497 InChI InChI=1S/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76497 InChIKey NCGGYQPDQZXXHV-HFIYAFHYSA-I Marvin 26.1 7 2026-09-18 +76502 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76502 InChI InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76502 InChIKey SNXAVBGPAGYISO-ALHQLESVSA-I Marvin 26.1 7 2026-09-18 +76503 SMILE CCCC(=O)OCC(O)CO C7H14O4 0 Marvin 26.1 7 2026-09-18 +76503 InChI InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3 C7H14O4 0 Marvin 26.1 7 2026-09-18 +76503 InChIKey RIEABXYBQSLTFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76504 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76504 InChI InChI=1S/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76504 InChIKey KAFBLEUUSSNJSY-QLMIOEOTSA-I Marvin 26.1 7 2026-09-18 +76505 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76505 InChI InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-44,48-50,54,63,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76505 InChIKey OVNZLBLXWFFQEJ-HLDRNNPKSA-I Marvin 26.1 7 2026-09-18 +76506 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76506 InChI InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76506 InChIKey ARTZEKYRPKEAEJ-QEGLSQQWSA-I Marvin 26.1 7 2026-09-18 +76513 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76513 InChI InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76513 InChIKey XWQWNHYCZCOINL-XGXBGGTPSA-I Marvin 26.1 7 2026-09-18 +76514 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76514 InChI InChI=1S/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76514 InChIKey AXFJADSOKDNKNX-BRRBPCAFSA-I Marvin 26.1 7 2026-09-18 +76515 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76515 InChI InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76515 InChIKey YLCNUSFRBOPINH-JSNRCNKJSA-I Marvin 26.1 7 2026-09-18 +76526 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76526 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76526 InChIKey QFOMSXVUILWRSA-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +76527 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +76527 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +76527 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-18 +76528 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 +76533 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2 -2 Marvin 26.1 7 2026-09-18 +76545 SMILE CCC(=[NH2+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +76545 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +76545 InChIKey WRBRCYPPGUCRHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76552 SMILE CCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76552 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76552 InChIKey CQXSJFXWARGOBE-PCRJDALTSA-I Marvin 26.1 7 2026-09-18 +76555 SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76555 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76555 InChIKey OUROWZUTGFHRJE-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 +76557 SMILE CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76557 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76557 InChIKey SCDXBWNPJAGEEK-ORSZBQJQSA-I Marvin 26.1 7 2026-09-18 +76558 SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76558 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76558 InChIKey OPMPWWFMNYWBGF-PKYBCSRXSA-I Marvin 26.1 7 2026-09-18 +76559 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76559 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b10-9-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76559 InChIKey YOTWNHFOPMWWQA-VNNCJAHTSA-I Marvin 26.1 7 2026-09-18 +76561 SMILE CCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76561 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +76561 InChIKey MNTYKYKLBOOZFS-ZCOJPPKVSA-I Marvin 26.1 7 2026-09-18 +76562 SMILE CCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76562 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76562 InChIKey UODBMTONMVKPGP-XGJFVXMKSA-I Marvin 26.1 7 2026-09-18 +76563 SMILE CCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76563 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,28-30,34-36,40,51-52H,4-8,11-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-9-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +76563 InChIKey UZVWVONIQVFUPF-VNNCJAHTSA-I Marvin 26.1 7 2026-09-18 +76565 SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 +76565 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 +76565 InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76585 SMILE [*]OC[C@H](COC([*])=O)OC([*])=O C5H5O5 0 Marvin 26.1 7 2026-09-18 +76590 SMILE O[C@H](CO[*])COP([O-])(=O)O[*] C3H6O6P -1 Marvin 26.1 7 2026-09-18 +76591 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +76591 InChI InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +76591 InChIKey FYHRJWMENCALJY-YSQMORBQSA-N Marvin 26.1 7 2026-09-18 +76592 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +76592 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +76592 InChIKey RXMHNAKZMGJANZ-GNENNHQYSA-N Marvin 26.1 7 2026-09-18 +76593 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCC\C=C/[*] C14H21O8P -1 Marvin 26.1 7 2026-09-18 +76594 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCC1CC1[*] C15H23O8P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +76613 InChIKey CBWALJHXHCJYTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76614 SMILE CCCCCCCCCCCCCCCC(O)CC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +76614 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +76614 InChIKey POMQYTSPMKEQNB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76615 SMILE OCCCCCCCCCCCCCCCC(O)CC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +76615 InChI InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +76615 InChIKey WDMZPXGZMRNVCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76616 SMILE CCCCCCCCCC(O)CC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +76616 InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +76616 InChIKey MUCMKTPAZLSKTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76618 SMILE OCCCCCCCCCC(O)CC([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-18 +76618 InChI InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)/p-1 C12H23O4 -1 Marvin 26.1 7 2026-09-18 +76618 InChIKey JGEFOCOPBYAGDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76619 SMILE C[*]C(O)=O C2H4O2 0 Marvin 26.1 7 2026-09-18 +76624 SMILE OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +76624 InChI InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +76624 InChIKey NNDIXBJHNLFJJP-DTLRTWKJSA-M Marvin 26.1 7 2026-09-18 +76625 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +76625 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +76625 InChIKey DXOYQVHGIODESM-KROJNAHFSA-M Marvin 26.1 7 2026-09-18 +76627 SMILE CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +76627 InChI InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +76627 InChIKey XFUXZHQUWPFWPR-TWVHMNNTSA-M Marvin 26.1 7 2026-09-18 +76628 SMILE CC(O)CCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +76628 InChI InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +76628 InChIKey KQGAHNAFXMVSGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76633 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76633 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76633 InChIKey GPQVVJQEBXAKBJ-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 +76634 SMILE CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76634 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76634 InChIKey GPQVVJQEBXAKBJ-VDTDYMMTSA-M Marvin 26.1 7 2026-09-18 +76635 SMILE CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76635 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76635 InChIKey GPQVVJQEBXAKBJ-YQLHGUCYSA-M Marvin 26.1 7 2026-09-18 +76636 SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76636 InChI InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76636 InChIKey SQEKYOLLXDEHLF-LJFNSOSFSA-M Marvin 26.1 7 2026-09-18 +76639 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +76639 InChI InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13- C20H29O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-18 +76722 InChIKey RPGJJWLCCOPDAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76724 SMILE CCCCCCCCCCCCCCCCC(O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +76724 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +76724 InChIKey KIHBGTRZFAVZRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76732 SMILE CCCCCCCCCCCCCCCCCCC(O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 +76732 InChI InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/p-1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 +76732 InChIKey CPLYLXYEVLGWFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +76800 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO8 1 Marvin 26.1 7 2026-09-18 +76800 InChI InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 +76800 InChIKey UZQBOFAUUTZOQE-VSLWXVDYSA-O Marvin 26.1 7 2026-09-18 +76801 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO7 1 Marvin 26.1 7 2026-09-18 +76801 InChI InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1 C28H48NO7 1 Marvin 26.1 7 2026-09-18 +76801 InChIKey OXFYAOOMMKGGAI-JLTOUBQASA-O Marvin 26.1 7 2026-09-18 +76802 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-18 +76802 InChI InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-18 +76802 InChIKey BMKVJAXXBOWJEE-BPFVPZITSA-O Marvin 26.1 7 2026-09-18 +76803 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-18 +76803 InChI InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-18 +76803 InChIKey FERSDKADYZRIAA-CQGKBTLCSA-O Marvin 26.1 7 2026-09-18 +76804 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO C31H52NO10 1 Marvin 26.1 7 2026-09-18 +76804 InChI InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO10 1 Marvin 26.1 7 2026-09-18 +76804 InChIKey WGUJDBLMJBJUQU-VKRLOHBMSA-O Marvin 26.1 7 2026-09-18 +76810 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C37H62NO14 1 Marvin 26.1 7 2026-09-18 +76810 InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-18 +76810 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O Marvin 26.1 7 2026-09-18 +76814 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +76814 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +76814 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-18 +76819 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-18 +76819 InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-18 +76819 InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-18 +76820 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-18 +76820 InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-18 +76820 InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-18 +76821 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +76821 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +76821 InChIKey KFEUJDWYNGMDBV-KTNASFDVSA-M Marvin 26.1 7 2026-09-18 +76825 SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-18 +76825 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-18 +76825 InChIKey JYTUSYBCFIZPBE-ZNLUKOTNSA-M Marvin 26.1 7 2026-09-18 +76839 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +76839 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +76839 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-18 +76842 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 +76842 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 +76842 InChIKey MYPYJXKWCTUITO-LYRMYLQWSA-H Marvin 26.1 7 2026-09-18 +76844 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-18 +76844 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-18 +76844 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-18 +76846 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 +76846 InChI InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 +76846 InChIKey DKGYTSKPMLWLEI-FIZOKRMRSA-M Marvin 26.1 7 2026-09-18 +76849 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12 C11H16O4 0 Marvin 26.1 7 2026-09-18 +76849 InChI InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1 C11H16O4 0 Marvin 26.1 7 2026-09-18 +76849 InChIKey GGFAHFSRIITJIJ-NONSRLQASA-N Marvin 26.1 7 2026-09-18 +76851 SMILE O=C1ONC=C1 C3H3NO2 0 Marvin 26.1 7 2026-09-18 +76851 InChI InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H C3H3NO2 0 Marvin 26.1 7 2026-09-18 +76851 InChIKey HZVPJXOQDCOJRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76855 SMILE [NH3+][C@@H](CN1OC(=O)C=C1)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +76855 InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +76855 InChIKey BDHFFHBFJUZSBF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +76856 SMILE [NH3+][C@@H](CC1=CNOC1=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +76856 InChI InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +76856 InChIKey LVNJBTYSYFSYFG-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +76864 SMILE C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +76864 InChI InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +76864 InChIKey IRZQDMYEJPNDEN-CBAPKCEASA-N Marvin 26.1 7 2026-09-18 +76892 SMILE [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 +76892 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 +76892 InChIKey HRGFAEUWEMDRRZ-RIZHWKQXSA-F Marvin 26.1 7 2026-09-18 +76894 SMILE [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 +76894 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 +76894 InChIKey KJTFTWQSEBLIPM-RIZHWKQXSA-H Marvin 26.1 7 2026-09-18 +76913 SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +76921 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 +76921 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +76921 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +76922 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-18 +76922 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +76922 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +76928 SMILE OC(=O)CC[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 +76931 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H11N2O8 -5 Marvin 26.1 7 2026-09-18 +76931 InChI InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-5/t6-,7-/m0/s1 C11H11N2O8 -5 Marvin 26.1 7 2026-09-18 +76931 InChIKey OPVPGKGADVGKTG-BQBZGAKWSA-I Marvin 26.1 7 2026-09-18 +76935 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 +76935 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 +76935 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-18 +76941 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] C3H8NO5P -1 Marvin 26.1 7 2026-09-18 +76942 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-18 +76942 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-18 +76942 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-18 +76943 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 +76943 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76943 InChIKey NERNKRPBSOBEHC-ATPOGHATSA-N Marvin 26.1 7 2026-09-18 +76944 SMILE CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +76944 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76944 InChIKey CECREIRZLPLYDM-RAUXBKROSA-N Marvin 26.1 7 2026-09-18 +76945 SMILE CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +76945 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76945 InChIKey CECREIRZLPLYDM-QGZVKYPTSA-N Marvin 26.1 7 2026-09-18 +76948 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +76948 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76948 InChIKey CECREIRZLPLYDM-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 +76950 SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 +76950 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76950 InChIKey NERNKRPBSOBEHC-PGHZQYBFSA-N Marvin 26.1 7 2026-09-18 +76952 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 +76952 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76952 InChIKey NERNKRPBSOBEHC-HZEYQZKKSA-N Marvin 26.1 7 2026-09-18 +76954 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +76954 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +76954 InChIKey CECREIRZLPLYDM-PIKOESSRSA-N Marvin 26.1 7 2026-09-18 +76978 SMILE CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC C27H50O6 0 Marvin 26.1 7 2026-09-18 +76978 InChI InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 C27H50O6 0 Marvin 26.1 7 2026-09-18 +76978 InChIKey VLPFTAMPNXLGLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +76979 SMILE CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-18 +76979 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 C19H36O5 0 Marvin 26.1 7 2026-09-18 +76979 InChIKey ZQBULZYTDGUSSK-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +76981 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-18 +76981 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-18 +76981 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +76982 SMILE CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-18 +76982 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m1/s1 C19H36O5 0 Marvin 26.1 7 2026-09-18 +76982 InChIKey ZQBULZYTDGUSSK-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 +77000 SMILE CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C36H68O10P -1 Marvin 26.1 7 2026-09-18 +77000 InChI InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h15-16,33-34,37-38H,3-14,17-32H2,1-2H3,(H,41,42)/p-1/b16-15-/t33-,34+/m0/s1 C36H68O10P -1 Marvin 26.1 7 2026-09-18 +77000 InChIKey NJBICDZLLUNWQC-WYRVCTHCSA-M Marvin 26.1 7 2026-09-18 +77001 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC C34H66O10P -1 Marvin 26.1 7 2026-09-18 +77001 InChI InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1 C34H66O10P -1 Marvin 26.1 7 2026-09-18 +77001 InChIKey JEFIPDXUAUIVAD-AJQTZOPKSA-M Marvin 26.1 7 2026-09-18 +77015 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +77015 InChI InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +77015 InChIKey DTRUULZFBQUZPD-OAKYPOHLSA-M Marvin 26.1 7 2026-09-18 +77016 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-18 +77016 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-18 +77016 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 +77017 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +77017 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +77017 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M Marvin 26.1 7 2026-09-18 +77033 SMILE OCCCCCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +77033 InChI InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +77033 InChIKey JOSXCARTDOQGLV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77037 SMILE C[C@H]([NH+](C)C)C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 +77038 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O C35H54N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77038 InChI InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-6/t22-,23+,28+,29+,30-,34+/m0/s1 C35H54N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77038 InChIKey FFGRDSVMHUQCLS-FPTUOSRSSA-H Marvin 26.1 7 2026-09-18 +77039 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCCCC([O-])=O C35H52N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77039 InChI InChI=1S/C35H58N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h12,14,21-23,28-30,34,47-48H,3-11,13,15-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-6/b14-12+/t23-,28-,29-,30+,34-/m1/s1 C35H52N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77039 InChIKey SFSYDKBWVPWWFQ-KHXGTSCESA-H Marvin 26.1 7 2026-09-18 +77041 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O C35H52N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77041 InChI InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-6/t23-,28-,29-,30+,34-/m1/s1 C35H52N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77041 InChIKey BBFDWYFIECYVAX-XIOMLZLPSA-H Marvin 26.1 7 2026-09-18 +77047 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-18 +77047 InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C46H78NO17 1 Marvin 26.1 7 2026-09-18 +77047 InChIKey WBPYTXDJUQJLPQ-VMXQISHHSA-O Marvin 26.1 7 2026-09-18 +77061 SMILE CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77061 InChI InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t20?,21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77061 InChIKey YGNKJFPEXQCWDB-ANHZDMDASA-I Marvin 26.1 7 2026-09-18 +77063 SMILE CC(C)CCCC(C)CCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-18 +77063 InChI InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-18 +77063 InChIKey VZPIUNDOWLDCTC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77073 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-18 +77073 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-18 +77073 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-18 +77074 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C29H34NO11 1 Marvin 26.1 7 2026-09-18 +77074 InChI InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/p+1/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C29H34NO11 1 Marvin 26.1 7 2026-09-18 +77074 InChIKey KPBSBYSJFXROOJ-FUXNZPHBSA-O Marvin 26.1 7 2026-09-18 +77075 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCCCCCC([O-])=O C37H56N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77075 InChI InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/b16-14+/t25-,30-,31-,32+,36-/m1/s1 C37H56N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77075 InChIKey SJBSPCRLRGPAHQ-OHCWBFRRSA-H Marvin 26.1 7 2026-09-18 +77076 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C28H31NO11 0 Marvin 26.1 7 2026-09-18 +77076 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H31NO11 0 Marvin 26.1 7 2026-09-18 +77076 InChIKey ROYGEIBVSIXOBH-QWWLYEKJSA-N Marvin 26.1 7 2026-09-18 +77077 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-18 +77077 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-18 +77077 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-18 +77079 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77079 InChI InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t24-,25-,30-,31-,32+,36-/m1/s1 C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77079 InChIKey QNUDSTASHBDCFR-BCGNJVCZSA-H Marvin 26.1 7 2026-09-18 +77080 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77080 InChI InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t24-,25+,30+,31+,32-,36+/m0/s1 C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77080 InChIKey QNUDSTASHBDCFR-SVVIZOHVSA-H Marvin 26.1 7 2026-09-18 +77081 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O C37H56N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77081 InChI InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H56N7O20P3S -6 Marvin 26.1 7 2026-09-18 +77081 InChIKey IXGAITYGUGEYTF-CCAJQFMUSA-H Marvin 26.1 7 2026-09-18 +77084 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCC([O-])=O C35H54N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77084 InChI InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-6/t23-,28-,29-,30+,34-/m1/s1 C35H54N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77084 InChIKey TVXJIGZINAEEEG-XIOMLZLPSA-H Marvin 26.1 7 2026-09-18 +77085 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77085 InChI InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 +77085 InChIKey GTCSHNMTNCXODY-CCAJQFMUSA-H Marvin 26.1 7 2026-09-18 +77086 SMILE CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C19H37NO4 0 Marvin 26.1 7 2026-09-18 +77086 InChI InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 C19H37NO4 0 Marvin 26.1 7 2026-09-18 +77086 InChIKey FUJLYHJROOYKRA-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 +77087 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O C23H42NO6 -1 Marvin 26.1 7 2026-09-18 +77087 InChI InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/p-1/t20-/m1/s1 C23H42NO6 -1 Marvin 26.1 7 2026-09-18 +77087 InChIKey UNHCPLSWMNPZTD-HXUWFJFHSA-M Marvin 26.1 7 2026-09-18 +77091 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O8P -2 Marvin 26.1 7 2026-09-18 +77091 InChI InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1 C41H71O8P -2 Marvin 26.1 7 2026-09-18 +77091 InChIKey AXJKOPKPNZMCIN-GSEBOFAUSA-L Marvin 26.1 7 2026-09-18 +77092 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccccc3)cc2[nH]1 C15H13N3O2S 0 Marvin 26.1 7 2026-09-18 +77092 InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O2S 0 Marvin 26.1 7 2026-09-18 +77092 InChIKey HDDSHPAODJUKPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77093 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H76O5 0 Marvin 26.1 7 2026-09-18 +77093 InChI InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t41-/m0/s1 C43H76O5 0 Marvin 26.1 7 2026-09-18 +77093 InChIKey OUGXERRDRINUQU-AICYSBPGSA-N Marvin 26.1 7 2026-09-18 +77094 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H75O8P -2 Marvin 26.1 7 2026-09-18 +77094 InChI InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/p-2/b14-12-,20-18-,26-24-,32-30-/t41-/m1/s1 C43H75O8P -2 Marvin 26.1 7 2026-09-18 +77094 InChIKey BUASSZKGBZNMSS-GCHPDOOSSA-L Marvin 26.1 7 2026-09-18 +77096 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H68O5 0 Marvin 26.1 7 2026-09-18 +77096 InChI InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1 C39H68O5 0 Marvin 26.1 7 2026-09-18 +77096 InChIKey YJEMDFYSDGNQNM-NDUZERMISA-N Marvin 26.1 7 2026-09-18 +77097 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H72O5 0 Marvin 26.1 7 2026-09-18 +77097 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1 C39H72O5 0 Marvin 26.1 7 2026-09-18 +77097 InChIKey AJMZUFBKADIAKC-SKTOPKGQSA-N Marvin 26.1 7 2026-09-18 +77098 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 +77098 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,20-18-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 +77098 InChIKey QYYWMYCDFOLKKH-DAKWMOBOSA-L Marvin 26.1 7 2026-09-18 +77099 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77099 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77099 InChIKey XYJPSQPVCBNZHT-DHBXAFLLSA-I Marvin 26.1 7 2026-09-18 +77125 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H68O5 0 Marvin 26.1 7 2026-09-18 +77125 InChI InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1 C43H68O5 0 Marvin 26.1 7 2026-09-18 +77125 InChIKey FVXRWZPVZULNCQ-ZPRYGCIXSA-N Marvin 26.1 7 2026-09-18 +77126 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H67O8P -2 Marvin 26.1 7 2026-09-18 +77126 InChI InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H2,46,47,48)/p-2/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m1/s1 C43H67O8P -2 Marvin 26.1 7 2026-09-18 +77126 InChIKey GDYHKPCXCBYUMI-UUSMYCRBSA-L Marvin 26.1 7 2026-09-18 +77127 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H68O5 0 Marvin 26.1 7 2026-09-18 +77127 InChI InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1 C39H68O5 0 Marvin 26.1 7 2026-09-18 +77127 InChIKey MQGBAQLIFKSMEM-ZHARMHCNSA-N Marvin 26.1 7 2026-09-18 +77128 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H67O8P -2 Marvin 26.1 7 2026-09-18 +77128 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 +77128 InChIKey OBXRDFNCKFWKNY-UCEXZFFASA-L Marvin 26.1 7 2026-09-18 +77129 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H72O5 0 Marvin 26.1 7 2026-09-18 +77129 InChI InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1 C43H72O5 0 Marvin 26.1 7 2026-09-18 +77129 InChIKey LBDXVTOFXXDOGH-KXYFHQNYSA-N Marvin 26.1 7 2026-09-18 +77130 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H71O8P -2 Marvin 26.1 7 2026-09-18 +77130 InChI InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1 C43H71O8P -2 Marvin 26.1 7 2026-09-18 +77130 InChIKey SFHGEOGVGJYLEK-USQBYQOHSA-L Marvin 26.1 7 2026-09-18 +77132 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +77132 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +77132 InChIKey QFBWOLBPVQLZEH-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 +77133 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +77133 InChI InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +77133 InChIKey QTQNAYQDKCBJTC-VRPWFDPXSA-M Marvin 26.1 7 2026-09-18 +77134 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O C6H10O11PS -3 Marvin 26.1 7 2026-09-18 +77134 InChI InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1 C6H10O11PS -3 Marvin 26.1 7 2026-09-18 +77134 InChIKey IZVMCURFIBVEOJ-VRPWFDPXSA-K Marvin 26.1 7 2026-09-18 +77135 SMILE OC(CS([O-])(=O)=O)C=O C3H5O5S -1 Marvin 26.1 7 2026-09-18 +77135 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-18 +77135 InChIKey GVEIZEMJOBQMCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77136 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H81O16P2 -3 Marvin 26.1 7 2026-09-18 +77136 InChI InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1 C47H81O16P2 -3 Marvin 26.1 7 2026-09-18 +77136 InChIKey ROKMWIUSHIHOGI-BWTMTLBLSA-K Marvin 26.1 7 2026-09-18 +77137 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O19P3 -5 Marvin 26.1 7 2026-09-18 +77137 InChI InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1 C47H80O19P3 -5 Marvin 26.1 7 2026-09-18 +77137 InChIKey CNWINRVXAYPOMW-FCNJXWMTSA-I Marvin 26.1 7 2026-09-18 +77138 SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 +77138 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 +77138 InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77139 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H83O16P2 -3 Marvin 26.1 7 2026-09-18 +77139 InChI InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b20-18-/t37-,40-,41+,42-,43-,44+,45+/m1/s1 C45H83O16P2 -3 Marvin 26.1 7 2026-09-18 +77139 InChIKey HGTWQOJDTOGJCZ-OWWMKGAESA-K Marvin 26.1 7 2026-09-18 +77140 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H82O19P3 -5 Marvin 26.1 7 2026-09-18 +77140 InChI InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/p-5/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1 C45H82O19P3 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InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 +77142 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +77143 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 +77143 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 +77143 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +77144 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +77144 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +77144 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-18 +77145 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +77145 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +77145 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 +77146 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-18 +77146 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-18 +77146 InChIKey FVIZARNDLVOMSU-IRFFNABBSA-N Marvin 26.1 7 2026-09-18 +77147 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-18 +77147 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-18 +77147 InChIKey CKUVNOCSBYYHIS-IRFFNABBSA-N Marvin 26.1 7 2026-09-18 +77148 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)C(C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O C48H82O18 0 Marvin 26.1 7 2026-09-18 +77148 InChI InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 +77148 InChIKey PWAOOJDMFUQOKB-WCZZMFLVSA-N Marvin 26.1 7 2026-09-18 +77149 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C47H80O18 0 Marvin 26.1 7 2026-09-18 +77149 InChI InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 C47H80O18 0 Marvin 26.1 7 2026-09-18 +77149 InChIKey LLPWNQMSUYAGQI-OOSPGMBYSA-N Marvin 26.1 7 2026-09-18 +77150 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C36H62O9 0 Marvin 26.1 7 2026-09-18 +77150 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 +77150 InChIKey XNGXWSFSJIQMNC-FIYORUNESA-N Marvin 26.1 7 2026-09-18 +77152 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C53H90O22 0 Marvin 26.1 7 2026-09-18 +77152 InChI InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1 C53H90O22 0 Marvin 26.1 7 2026-09-18 +77152 InChIKey NODILNFGTFIURN-GZPRDHCNSA-N Marvin 26.1 7 2026-09-18 +77156 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +77156 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +77156 InChIKey YIYRCZFIJNGYOG-QINBLQPGSA-N Marvin 26.1 7 2026-09-18 +77157 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C41H70O12 0 Marvin 26.1 7 2026-09-18 +77157 InChI InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1 C41H70O12 0 Marvin 26.1 7 2026-09-18 +77157 InChIKey YNBYFOIDLBTOMW-QHNUHGIDSA-N Marvin 26.1 7 2026-09-18 +77158 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H82O13P -1 Marvin 26.1 7 2026-09-18 +77158 InChI InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H82O13P -1 Marvin 26.1 7 2026-09-18 +77158 InChIKey KZVRAFHIKMDULK-HAVSRZFESA-M Marvin 26.1 7 2026-09-18 +77159 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 +77159 InChI InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b14-12-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 +77159 InChIKey OUZMDNVZLWWNFQ-JSYSIXJVSA-K Marvin 26.1 7 2026-09-18 +77160 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H81O16P2 -3 Marvin 26.1 7 2026-09-18 +77160 InChI InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44-,45-,46+,47-/m1/s1 C47H81O16P2 -3 Marvin 26.1 7 2026-09-18 +77160 InChIKey JUNGBTKNDVCWEU-VQMOLPRYSA-K Marvin 26.1 7 2026-09-18 +77163 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H84O13P -1 Marvin 26.1 7 2026-09-18 +77163 InChI InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H84O13P -1 Marvin 26.1 7 2026-09-18 +77163 InChIKey YOBFISPJJWPPTK-BAAZTTAESA-M Marvin 26.1 7 2026-09-18 +77164 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H83O16P2 -3 Marvin 26.1 7 2026-09-18 +77164 InChI InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H83O16P2 -3 Marvin 26.1 7 2026-09-18 +77164 InChIKey FPKZCWDLBBWPJN-SFKOHRRUSA-K Marvin 26.1 7 2026-09-18 +77165 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H78O13P -1 Marvin 26.1 7 2026-09-18 +77165 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 +77165 InChIKey JTPRPYYVVJBCFF-KCTNQGFXSA-M Marvin 26.1 7 2026-09-18 +77166 SMILE CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2[*] C19H25O 0 Marvin 26.1 7 2026-09-18 +77167 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H77O16P2 -3 Marvin 26.1 7 2026-09-18 +77167 InChI InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11-14,17-20,37,40-45,48-51H,3-10,15-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H77O16P2 -3 Marvin 26.1 7 2026-09-18 +77167 InChIKey LJVKYBOCYGSTNZ-XDXVSMCASA-K Marvin 26.1 7 2026-09-18 +77184 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H70O4 0 Marvin 26.1 7 2026-09-18 +77184 InChI InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1 C39H70O4 0 Marvin 26.1 7 2026-09-18 +77184 InChIKey XJABYZRQSHIMPE-ZJLQSMOZSA-N Marvin 26.1 7 2026-09-18 +77185 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C37H72O4 0 Marvin 26.1 7 2026-09-18 +77185 InChI InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1 C37H72O4 0 Marvin 26.1 7 2026-09-18 +77185 InChIKey ZDRGKGZHXIWXJD-MEVCPPAWSA-N Marvin 26.1 7 2026-09-18 +77186 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H69O7P -2 Marvin 26.1 7 2026-09-18 +77186 InChI InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/p-2/b13-11-,19-17-,22-21-,28-26-/t38-/m1/s1 C39H69O7P -2 Marvin 26.1 7 2026-09-18 +77186 InChIKey AWCDTVVTUFGJRU-JVFFOJBASA-L Marvin 26.1 7 2026-09-18 +77187 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C37H71O7P -2 Marvin 26.1 7 2026-09-18 +77187 InChI InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41)/p-2/b19-17-/t36-/m1/s1 C37H71O7P -2 Marvin 26.1 7 2026-09-18 +77187 InChIKey ZZDYNTYJHKJVHN-QJEXQQAGSA-L Marvin 26.1 7 2026-09-18 +77190 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCC C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +77190 InChI InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/t36-,37-,41-,42-,43-/m1/s1 C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +77190 InChIKey ITYHVANGBZMQML-BQUKFSKHSA-K Marvin 26.1 7 2026-09-18 +77220 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 +77220 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 +77220 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +77223 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 +77223 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-18 +77223 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +77224 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 +77224 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-18 +77224 InChIKey YUFFSWGQGVEMMI-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +77225 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 +77225 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 +77225 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +77226 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 +77226 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- C22H33O2 -1 Marvin 26.1 7 2026-09-18 +77226 InChIKey AVKOENOBFIYBSA-WMPRHZDHSA-M Marvin 26.1 7 2026-09-18 +77240 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O27 0 Marvin 26.1 7 2026-09-18 +77250 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77250 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77250 InChIKey XYJPSQPVCBNZHT-TUKYSRJDSA-I Marvin 26.1 7 2026-09-18 +77251 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +77251 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +77251 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-18 +77253 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C81H148O17P2 -2 Marvin 26.1 7 2026-09-18 +77253 InChI InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 C81H148O17P2 -2 Marvin 26.1 7 2026-09-18 +77253 InChIKey TWHQNHQPSCPQNY-WVRHUKEESA-L Marvin 26.1 7 2026-09-18 +77256 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C45H84O15P2 -2 Marvin 26.1 7 2026-09-18 +77256 InChI InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1 C45H84O15P2 -2 Marvin 26.1 7 2026-09-18 +77256 InChIKey TZWVVHWEXQUYPT-YDAWRACYSA-L Marvin 26.1 7 2026-09-18 +77257 SMILE CCCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77257 InChI InChI=1S/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t25-,26+,29+,30+,31-,35+/m0/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77257 InChIKey FWYJQYHZZHUZRP-CQCJWWKRSA-I Marvin 26.1 7 2026-09-18 +77259 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C63H116O16P2 -2 Marvin 26.1 7 2026-09-18 +77259 InChI InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H116O16P2 -2 Marvin 26.1 7 2026-09-18 +77259 InChIKey NGKFXJNJRVPYMN-IYJDKBLTSA-L Marvin 26.1 7 2026-09-18 +77268 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +77268 InChI InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +77268 InChIKey PAHGJZDQXIOYTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77272 SMILE O[C@H](COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +77274 SMILE O[C@H](CO[*])COC([*])=O C4H6O4 0 Marvin 26.1 7 2026-09-18 +77275 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77275 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28-,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77275 InChIKey XYJPSQPVCBNZHT-RNTOLYROSA-I Marvin 26.1 7 2026-09-18 +77283 SMILE O[C@H](CO\C=C/[*])COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +77284 SMILE [O-]P([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C6H7O7P -2 Marvin 26.1 7 2026-09-18 +77286 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C11H20NO7P 0 Marvin 26.1 7 2026-09-18 +77287 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C10H21NO6P 0 Marvin 26.1 7 2026-09-18 +77288 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C7H15NO6P 0 Marvin 26.1 7 2026-09-18 +77290 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C8H14NO7P 0 Marvin 26.1 7 2026-09-18 +77291 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H47NO7P 0 Marvin 26.1 7 2026-09-18 +77292 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H80NO7P 0 Marvin 26.1 7 2026-09-18 +77292 InChI InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,39-36-/t43-/m1/s1 C44H80NO7P 0 Marvin 26.1 7 2026-09-18 +77292 InChIKey IOYKZPNDXIIXLN-LOQSCQKMSA-N Marvin 26.1 7 2026-09-18 +77293 SMILE CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77293 InChI InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77293 InChIKey WLOASZHRLIOYIA-TXRROMTDSA-I Marvin 26.1 7 2026-09-18 +77294 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C28H53NO7P 0 Marvin 26.1 7 2026-09-18 +77295 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C27H45NO7P 0 Marvin 26.1 7 2026-09-18 +77296 SMILE OC[C@@H](CO\C=C/[*])OC([*])=O C6H8O4 0 Marvin 26.1 7 2026-09-18 +77297 SMILE OC[C@H](O)CO\C=C/[*] C5H9O3 0 Marvin 26.1 7 2026-09-18 +77301 SMILE CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C15H29NO7P 0 Marvin 26.1 7 2026-09-18 +77302 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H49NO7P 0 Marvin 26.1 7 2026-09-18 +77303 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C23H45NO7P 0 Marvin 26.1 7 2026-09-18 +77304 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C26H51NO7P 0 Marvin 26.1 7 2026-09-18 +77310 SMILE CCCCCCCCCCCC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77310 InChI InChI=1S/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b25-16+/t26-,29-,30-,31+,35-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77310 InChIKey WNGGEBDAVYDQDR-CKZWSVNZSA-I Marvin 26.1 7 2026-09-18 +77342 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H45NO9P -1 Marvin 26.1 7 2026-09-18 +77342 InChI InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)34-21(18-26)19-32-35(30,31)33-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1 C24H45NO9P -1 Marvin 26.1 7 2026-09-18 +77342 InChIKey QQHKVAJCQFQGMF-YFKVPUFHSA-M Marvin 26.1 7 2026-09-18 +77350 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-18 +77350 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 +77350 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-18 +77351 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-18 +77351 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-18 +77351 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-18 +77352 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO7 1 Marvin 26.1 7 2026-09-18 +77352 InChI InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1 C25H44NO7 1 Marvin 26.1 7 2026-09-18 +77352 InChIKey HUKYPYXOBINMND-HYUJHOPRSA-O Marvin 26.1 7 2026-09-18 +77353 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO7 1 Marvin 26.1 7 2026-09-18 +77353 InChI InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1 C25H44NO7 1 Marvin 26.1 7 2026-09-18 +77353 InChIKey UEIVQYHYALXCBD-OTUJEKPESA-O Marvin 26.1 7 2026-09-18 +77354 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-18 +77354 InChI 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InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 C25H32O13 0 Marvin 26.1 7 2026-09-18 +7747 InChIKey RFWGABANNQMHMZ-ZCHJGGQASA-N Marvin 26.1 7 2026-09-18 +77470 SMILE CCCCCCCCCCCCCCCCCO C17H36O 0 Marvin 26.1 7 2026-09-18 +77470 InChI InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 C17H36O 0 Marvin 26.1 7 2026-09-18 +77470 InChIKey GOQYKNQRPGWPLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77471 SMILE CCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C20H39O6P -2 Marvin 26.1 7 2026-09-18 +77471 InChI InChI=1S/C20H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24/h2-19H2,1H3,(H2,22,23,24)/p-2 C20H39O6P -2 Marvin 26.1 7 2026-09-18 +77471 InChIKey RSIYSAVOBAUEIJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +77472 SMILE CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C21H41O6P -2 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CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O C21H35O6P -2 Marvin 26.1 7 2026-09-18 +77475 InChI InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b4-3-,7-6-,10-9- C21H35O6P -2 Marvin 26.1 7 2026-09-18 +77475 InChIKey XPPNSIXWMCDITM-PDBXOOCHSA-L Marvin 26.1 7 2026-09-18 +77492 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 +77492 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-18 +77492 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +77493 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-18 +77493 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9- C21H35O7P -2 Marvin 26.1 7 2026-09-18 +77493 InChIKey AHOBMSZBVSJMAH-HZJYTTRNSA-L Marvin 26.1 7 2026-09-18 +77494 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O C23H35O7P -2 Marvin 26.1 7 2026-09-18 +77494 InChI InChI=1S/C23H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15- C23H35O7P -2 Marvin 26.1 7 2026-09-18 +77494 InChIKey CVBWKWVHFOVIMT-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 +77537 SMILE CCCCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77537 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77537 InChIKey XDUHQPOXLUAVEE-MBEFLBOUSA-I Marvin 26.1 7 2026-09-18 +77545 SMILE CCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77545 InChI InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b16-15+/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77545 InChIKey BUFWYEICGKLDLP-OUZMRWKYSA-I Marvin 26.1 7 2026-09-18 +77547 SMILE CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77547 InChI InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77547 InChIKey IZWCGXGZGYKDHR-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 +77548 SMILE CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77548 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77548 InChIKey CAVMKINPGRCURL-PHHHIDLGSA-I Marvin 26.1 7 2026-09-18 +77549 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77549 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77549 InChIKey BEQWCBBSKHMRCA-HENMZMGOSA-I Marvin 26.1 7 2026-09-18 +77551 SMILE CCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77551 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b18-17+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77551 InChIKey YDHQUKOTPYJJSE-WSFAOELFSA-I Marvin 26.1 7 2026-09-18 +77552 SMILE CCCCCCCC\C=C\CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77552 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77552 InChIKey REOYMONHGHULEY-RTEUONABSA-I Marvin 26.1 7 2026-09-18 +77553 SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77553 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77553 InChIKey REOYMONHGHULEY-PPSVNWDXSA-I Marvin 26.1 7 2026-09-18 +77558 SMILE CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77558 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77558 InChIKey XNZJYLZAYIJRPB-KMRZWPGYSA-I Marvin 26.1 7 2026-09-18 +77559 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77559 InChI InChI=1S/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +77559 InChIKey HTSMCTDWAPSBNO-CWGSFJFBSA-I Marvin 26.1 7 2026-09-18 +77580 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O C19H39O6P -2 Marvin 26.1 7 2026-09-18 +77580 InChI InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/p-2/t19-/m1/s1 C19H39O6P -2 Marvin 26.1 7 2026-09-18 +77580 InChIKey XLVRFPVHQPHXAA-LJQANCHMSA-L Marvin 26.1 7 2026-09-18 +77587 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +77587 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +77587 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +77589 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] C3H5O6P -2 Marvin 26.1 7 2026-09-18 +77593 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 +77593 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 +77593 InChIKey ZOOLJLSXNRZLDH-GDCKJWNLSA-L Marvin 26.1 7 2026-09-18 +776 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +776 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 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[NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +77633 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +77633 InChIKey CTNZOGJNVIFEBA-MOKAZRKYSA-L Marvin 26.1 7 2026-09-18 +77634 SMILE [NH3+]\C(=C\C=C/C=O)C([O-])=O C6H7NO3 0 Marvin 26.1 7 2026-09-18 +77634 InChI InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+ C6H7NO3 0 Marvin 26.1 7 2026-09-18 +77634 InChIKey QCGTZPZKJPTAEP-REDYYMJGSA-N Marvin 26.1 7 2026-09-18 +77636 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +77638 SMILE OC1CC([O-])=CC(=O)C1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 +77645 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 +77647 SMILE Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O C13H10O5 0 Marvin 26.1 7 2026-09-18 +77647 InChI InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H C13H10O5 0 Marvin 26.1 7 2026-09-18 +77647 InChIKey QWRYPHZJTWQLFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77657 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 +77657 InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 +77657 InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-18 +77658 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +77658 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +77658 InChIKey CTNZOGJNVIFEBA-UPSUJEDGSA-L Marvin 26.1 7 2026-09-18 +77659 SMILE Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +77659 InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 C15H10O5 0 Marvin 26.1 7 2026-09-18 +77659 InChIKey RHMXXJGYXNZAPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77660 SMILE Oc1c([O-])c2cc([nH]c2c2c(cc([nH+]c12)C([O-])=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +77660 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +77660 InChIKey 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InChI InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +77769 InChIKey WGWGXVOAFMLMJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77770 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 +77770 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 +77770 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77771 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C32H38O20 0 Marvin 26.1 7 2026-09-18 +77771 InChI InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1 C32H38O20 0 Marvin 26.1 7 2026-09-18 +77771 InChIKey RAHCBDLMLRVOBZ-KMLVFDMGSA-N Marvin 26.1 7 2026-09-18 +77772 SMILE C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C27H31NO4 0 Marvin 26.1 7 2026-09-18 +77772 InChI InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +77772 InChIKey BYVVOONSAAQMKI-RFKCMYLBSA-N Marvin 26.1 7 2026-09-18 +77786 SMILE CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO C19H42NO2 1 Marvin 26.1 7 2026-09-18 +77786 InChI 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2026-09-18 +77798 SMILE [NH2+]=C1NC(=[NH2+])NC(=[NH2+])N1 C3H9N6 3 Marvin 26.1 7 2026-09-18 +77798 InChI InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+3 C3H9N6 3 Marvin 26.1 7 2026-09-18 +77798 InChIKey JDSHMPZPIAZGSV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +77800 SMILE Oc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +77800 InChI InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +77800 InChIKey ZCTNPCRBEWXCGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77802 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +77802 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +77802 InChIKey HQIDPEYTETUCNF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +77803 SMILE [NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +77803 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1 C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +77803 InChIKey KACPVQQHDVBVFC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77804 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C22H21O10 -1 Marvin 26.1 7 2026-09-18 +77804 InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/p-1/t16-,19-,20+,21-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 +77804 InChIKey LFEUICHQZGNOHD-RECXWPGBSA-M Marvin 26.1 7 2026-09-18 +77805 SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 +77805 InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 +77805 InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 +77810 SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 +77811 SMILE [O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H5O8P -2 Marvin 26.1 7 2026-09-18 +77812 SMILE [O-]C(=O)CCCCCCCC=O C9H15O3 -1 Marvin 26.1 7 2026-09-18 +77812 InChI InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C9H15O3 -1 Marvin 26.1 7 2026-09-18 +77812 InChIKey WLGDDELKYAWBBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77824 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-18 +77824 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-18 +77824 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-18 +77825 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C33H30O24 -4 Marvin 26.1 7 2026-09-18 +77825 InChI InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1 C33H30O24 -4 Marvin 26.1 7 2026-09-18 +77825 InChIKey AEYXZGCDWDUIKX-OFFAAIFBSA-J Marvin 26.1 7 2026-09-18 +77826 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +77826 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +77826 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 +77827 SMILE [NH3+]CC[*] C2H7N 1 Marvin 26.1 7 2026-09-18 +77828 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 +77828 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 +77828 InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-18 +77830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C26H43NO9P -1 Marvin 26.1 7 2026-09-18 +77830 InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1 C26H43NO9P -1 Marvin 26.1 7 2026-09-18 +77830 InChIKey ITIDLBCKKSNAPK-RRJHOXOUSA-M Marvin 26.1 7 2026-09-18 +77831 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC C27H54NO8P 0 Marvin 26.1 7 2026-09-18 +77831 InChI InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1 C27H54NO8P 0 Marvin 26.1 7 2026-09-18 +77831 InChIKey NYXYISVRSYAJDW-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 +77832 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC C28H56NO8P 0 Marvin 26.1 7 2026-09-18 +77832 InChI InChI=1S/C28H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-18 +77832 InChIKey FFLOXQLYEUNLJS-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 +77833 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC C29H58NO8P 0 Marvin 26.1 7 2026-09-18 +77833 InChI InChI=1S/C29H58NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-18 +77833 InChIKey GJOJUVBYCFSGJT-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 +77838 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O17 0 Marvin 26.1 7 2026-09-18 +77838 InChI InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-18 +77838 InChIKey XCTGXGVGJYACEI-LCENJUANSA-N Marvin 26.1 7 2026-09-18 +77840 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12 C20H8O10 -2 Marvin 26.1 7 2026-09-18 +77840 InChI InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 +77840 InChIKey OOELZGXRYRWDSC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +77842 SMILE OC1=CC(=O)C([O-])=CC(=C1)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-18 +77842 InChI InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-18 +77842 InChIKey ANEBWDNUQVPSJT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +77843 SMILE CC1=CN([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +77843 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +77843 InChIKey XXYIANZGUOSQHY-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +77844 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H40O22 0 Marvin 26.1 7 2026-09-18 +77844 InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C33H40O22 0 Marvin 26.1 7 2026-09-18 +77844 InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N Marvin 26.1 7 2026-09-18 +77846 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-18 +77846 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-18 +77846 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77848 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +77848 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +77848 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +77851 SMILE [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +77851 InChI InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +77851 InChIKey LMKSRFWSQAKTOE-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +77857 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 +77857 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 +77857 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 +77858 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-18 +77858 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-18 +77858 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77859 SMILE [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +77859 InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +77859 InChIKey ZRHONLCTYUYMIQ-TZFCGSKZSA-M Marvin 26.1 7 2026-09-18 +77860 SMILE [NH3+][C@@H](CC#N)C([O-])=O C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +77860 InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +77860 InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +77862 SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +77862 InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +77862 InChIKey YRRAGUMVDQQZIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77869 SMILE C\C=C\C=C\C([O-])=O C6H7O2 -1 Marvin 26.1 7 2026-09-18 +77869 InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+ C6H7O2 -1 Marvin 26.1 7 2026-09-18 +77869 InChIKey WSWCOQWTEOXDQX-MQQKCMAXSA-M Marvin 26.1 7 2026-09-18 +77870 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 +77870 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 +77870 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-18 +77871 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 +77871 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 +77871 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G Marvin 26.1 7 2026-09-18 +77872 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47N4O16 -7 Marvin 26.1 7 2026-09-18 +77872 InChI InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 C44H47N4O16 -7 Marvin 26.1 7 2026-09-18 +77872 InChIKey SOHWQLUTRKYCGZ-YTMGQXKNSA-G Marvin 26.1 7 2026-09-18 +77873 SMILE C\C1=C2\[NH+]=C(/C=C3\[NH+]=C(\C(\C)=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 +77873 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 +77873 InChIKey MYMATQFDUQLSCD-IPUCCYEASA-I Marvin 26.1 7 2026-09-18 +77874 SMILE C\C1=C2\N[C@@](C)([C@@H]3N=C(\C(C)=C4/[NH+]=C(\C=C5/[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 +77874 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 +77874 InChIKey JJMDOVLPFPOLFZ-IPUCCYEASA-I Marvin 26.1 7 2026-09-18 +77875 SMILE [O-]C(=O)CC(=[NH2+])C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-18 +77875 InChI InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-18 +77875 InChIKey NMUOATVLLQEYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77876 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C25H22O13 -2 Marvin 26.1 7 2026-09-18 +77876 InChI InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 C25H22O13 -2 Marvin 26.1 7 2026-09-18 +77876 InChIKey VRCBYTZZZFFKEN-RBZNUJCTSA-L Marvin 26.1 7 2026-09-18 +77877 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H8O10 -2 Marvin 26.1 7 2026-09-18 +77877 InChI InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 +77877 InChIKey NOKUEYSCIIGRDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +77885 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +77885 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +77885 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-18 +77886 SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-18 +77886 InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +77886 InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77887 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O C24H21O15 -1 Marvin 26.1 7 2026-09-18 +77887 InChI InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1 C24H21O15 -1 Marvin 26.1 7 2026-09-18 +77887 InChIKey FNFHDAUGLIPVPU-XQKZCQIMSA-M Marvin 26.1 7 2026-09-18 +77888 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5 0 Marvin 26.1 7 2026-09-18 +77889 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@@H](OO)\C=C\C=C/CCCCC C37H67NO7 0 Marvin 26.1 7 2026-09-18 +77890 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H56NO9P 0 Marvin 26.1 7 2026-09-18 +77890 InChI InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/t27-/m1/s1 C29H56NO9P 0 Marvin 26.1 7 2026-09-18 +77890 InChIKey RKIDALSACBQVTN-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 +77891 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@H]1O[C@@H]1\C=C\[C@H](O)CCCCC C37H67NO7 0 Marvin 26.1 7 2026-09-18 +77893 SMILE [O-]C(=O)CCC1N=CNC1=O C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +77893 InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +77893 InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +77894 SMILE CC=[N+]([O-])[O-] C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +77894 InChI InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +77894 InChIKey YERBBVNYIKLXDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77895 SMILE CCCCC\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +77895 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +77895 InChIKey NPDSHTNEKLQQIJ-WXUVIADPSA-M Marvin 26.1 7 2026-09-18 +77896 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +77896 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +77896 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 +77897 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +77897 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +77897 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-18 +77899 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-18 +77899 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 +77899 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +77900 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 +77900 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +77900 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-18 +77901 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H44O21 0 Marvin 26.1 7 2026-09-18 +77904 SMILE CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O C20H20O6 0 Marvin 26.1 7 2026-09-18 +77904 InChI InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3 C20H20O6 0 Marvin 26.1 7 2026-09-18 +77904 InChIKey CIFXLTLZYCPTJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77906 SMILE CN(C)c1ccc(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 +77906 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 +77906 InChIKey DYKFCLLONBREIL-KVUCHLLUSA-M Marvin 26.1 7 2026-09-18 +77907 SMILE CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-18 +77907 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O8 0 Marvin 26.1 7 2026-09-18 +77907 InChIKey JGXCLZAVTLWCBF-LXGOIASLSA-N Marvin 26.1 7 2026-09-18 +77913 SMILE CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +77913 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +77913 InChIKey LIYCOTUUWOESJK-AZFZJQGOSA-M Marvin 26.1 7 2026-09-18 +77919 SMILE CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +77919 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +77919 InChIKey RBULXUYPQCFJSA-CJSXLYMMSA-M Marvin 26.1 7 2026-09-18 +77927 SMILE CCCCCCCC(C)=O C9H18O 0 Marvin 26.1 7 2026-09-18 +77927 InChI InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3 C9H18O 0 Marvin 26.1 7 2026-09-18 +77927 InChIKey VKCYHJWLYTUGCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +77931 SMILE O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]3O[C@H](C[O+]=C([O-])C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C41H44O22 0 Marvin 26.1 7 2026-09-18 +77931 InChI InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1 C41H44O22 0 Marvin 26.1 7 2026-09-18 +77931 InChIKey AVYXHYMPVRRQIG-AHMSEWCKSA-N Marvin 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CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H54NO15 1 Marvin 26.1 7 2026-09-18 +77980 InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H54NO15 1 Marvin 26.1 7 2026-09-18 +77980 InChIKey USZYSDMBJDPRIF-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 +77981 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 +77981 InChI 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OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +77983 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +77983 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-18 +77984 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +77984 InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +77984 InChIKey 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InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1 C43H74NO8P 0 Marvin 26.1 7 2026-09-18 +78261 InChIKey MPWUZHVZZKSTPV-MADBQMNMSA-N Marvin 26.1 7 2026-09-18 +78262 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C44H73NO10P -1 Marvin 26.1 7 2026-09-18 +78262 InChI InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1 C44H73NO10P -1 Marvin 26.1 7 2026-09-18 +78262 InChIKey PWBBJQOVCTWPIM-FAYDGCQZSA-M Marvin 26.1 7 2026-09-18 +78263 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO7P 0 Marvin 26.1 7 2026-09-18 +78263 InChI InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1 C45H78NO7P 0 Marvin 26.1 7 2026-09-18 +78263 InChIKey FIJFPUAJUDAZEY-MNDXXDKYSA-N Marvin 26.1 7 2026-09-18 +78264 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H77NO9P -1 Marvin 26.1 7 2026-09-18 +78264 InChI InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1 C46H77NO9P -1 Marvin 26.1 7 2026-09-18 +78264 InChIKey PVBBVCZTXMHVIW-IJFXEMRPSA-M Marvin 26.1 7 2026-09-18 +78265 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H77NO10P -1 Marvin 26.1 7 2026-09-18 +78265 InChI InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1 C46H77NO10P -1 Marvin 26.1 7 2026-09-18 +78265 InChIKey LYYHRRPTEXPVOR-SYEOQEKUSA-M Marvin 26.1 7 2026-09-18 +78266 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO8P 0 Marvin 26.1 7 2026-09-18 +78266 InChI InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1 C45H78NO8P 0 Marvin 26.1 7 2026-09-18 +78266 InChIKey XYYHNDVKALDFHQ-OXHZBIAZSA-N Marvin 26.1 7 2026-09-18 +78267 SMILE O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 +78267 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 +78267 InChIKey QUURPCHWPQNNGL-FONMRSAGSA-L Marvin 26.1 7 2026-09-18 +78268 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H78NO8P 0 Marvin 26.1 7 2026-09-18 +78268 InChI InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-18 +78268 InChIKey ANRKEHNWXKCXDB-BHFWLYLHSA-N Marvin 26.1 7 2026-09-18 +78269 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H77NO10P -1 Marvin 26.1 7 2026-09-18 +78269 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-18 +78269 InChIKey SVOUGFFDROZBJI-DNALCEECSA-M Marvin 26.1 7 2026-09-18 +78272 SMILE C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +78272 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 +78272 InChIKey FPIPGXGPPPQFEQ-MKOSUFFBSA-N Marvin 26.1 7 2026-09-18 +78273 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +78273 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 +78273 InChIKey NCYCYZXNIZJOKI-MKOSUFFBSA-N Marvin 26.1 7 2026-09-18 +78274 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O C20H30O 0 Marvin 26.1 7 2026-09-18 +78274 InChI InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +78274 InChIKey QXNWVJOHUAQHLM-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +78275 SMILE [NH3+][C@@H](CCCNO)C([O-])=O C5H12N2O3 0 Marvin 26.1 7 2026-09-18 +78275 InChI InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 C5H12N2O3 0 Marvin 26.1 7 2026-09-18 +78275 InChIKey OZMJDTPATROLQC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +78276 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-18 +78276 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1 C31H46O3 0 Marvin 26.1 7 2026-09-18 +78276 InChIKey RYJLHGDNDDQPAO-BHQHQDIUSA-N Marvin 26.1 7 2026-09-18 +78277 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O2 0 Marvin 26.1 7 2026-09-18 +78277 InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ C31H40O2 0 Marvin 26.1 7 2026-09-18 +78277 InChIKey DKHGMERMDICWDU-GHDNBGIDSA-N Marvin 26.1 7 2026-09-18 +78278 SMILE C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O3 0 Marvin 26.1 7 2026-09-18 +78278 InChI InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H40O3 0 Marvin 26.1 7 2026-09-18 +78278 InChIKey RPXZMNAKSDAWRS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-18 +78281 SMILE Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12 C12H9O4 -1 Marvin 26.1 7 2026-09-18 +78281 InChI InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 +78281 InChIKey BLBGRTHACSTGEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78282 SMILE COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1 C13H11O4 -1 Marvin 26.1 7 2026-09-18 +78282 InChI InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1 C13H11O4 -1 Marvin 26.1 7 2026-09-18 +78282 InChIKey LYGUXQMPYLCEGL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78283 SMILE COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C28H28O15 0 Marvin 26.1 7 2026-09-18 +78283 InChI InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1 C28H28O15 0 Marvin 26.1 7 2026-09-18 +78283 InChIKey QIJXKOOPLDVFLW-DWENXZEQSA-N Marvin 26.1 7 2026-09-18 +78285 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC C29H30O15 0 Marvin 26.1 7 2026-09-18 +78285 InChI InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 C29H30O15 0 Marvin 26.1 7 2026-09-18 +78285 InChIKey HDQAHAYFRSTUFM-LMEYJBJCSA-N Marvin 26.1 7 2026-09-18 +78286 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC C30H32O15 0 Marvin 26.1 7 2026-09-18 +78286 InChI InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1 C30H32O15 0 Marvin 26.1 7 2026-09-18 +78286 InChIKey NIRLIWMQNRJEDG-RARRKIFNSA-N Marvin 26.1 7 2026-09-18 +78287 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C31H34O15 0 Marvin 26.1 7 2026-09-18 +78287 InChI InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1 C31H34O15 0 Marvin 26.1 7 2026-09-18 +78287 InChIKey GDMKCWSZMAFALT-WNSZSYCKSA-N Marvin 26.1 7 2026-09-18 +78290 SMILE [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +78290 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +78290 InChIKey JZKXXXDKRQWDET-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +78293 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12 C25H42O 0 Marvin 26.1 7 2026-09-18 +78293 InChI InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1 C25H42O 0 Marvin 26.1 7 2026-09-18 +78293 InChIKey JNYWQVTXIGGOTC-AIKDQUDGSA-N Marvin 26.1 7 2026-09-18 +78294 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 +78296 SMILE [NH3+][C@@H](CC([*])=O)c1cc(O)c(O)c(Cl)c1 C9H10ClNO3 1 Marvin 26.1 7 2026-09-18 +78297 SMILE [NH3+][C@@H](CC([*])=O)c1ccc(O)c(Cl)c1 C9H10ClNO2 1 Marvin 26.1 7 2026-09-18 +78301 SMILE C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +78301 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +78301 InChIKey XPIWJCQKSXFPJI-WYVHVMBXSA-L Marvin 26.1 7 2026-09-18 +78302 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +78302 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +78302 InChIKey GLUZBIYLBPDBPE-QUTCXQLSSA-K Marvin 26.1 7 2026-09-18 +78303 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C36H46NO13 1 Marvin 26.1 7 2026-09-18 +78303 InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/p+1/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C36H46NO13 1 Marvin 26.1 7 2026-09-18 +78303 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-O Marvin 26.1 7 2026-09-18 +78311 SMILE CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +78311 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +78311 InChIKey KMQGFEBCBYXSPZ-OABWHSJTSA-M Marvin 26.1 7 2026-09-18 +78312 SMILE [O-]C(=O)c1cccc2Nc3ccccc3Nc12 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 +78312 InChI InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 +78312 InChIKey RWCXEOMFBZOODX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78313 SMILE CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 +78313 InChI InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/p-1 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 +78313 InChIKey FDBMKUZJJZNEBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78314 SMILE CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 +78314 InChI InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 +78314 InChIKey DVPQPQUTSYCKEZ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +78318 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]2n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H]1O C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 +78318 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 +78318 InChIKey WNOJCGJDUNTHQE-INFSMZHSSA-J Marvin 26.1 7 2026-09-18 +78324 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +78324 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +78324 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78325 SMILE CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +78325 InChI InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +78325 InChIKey FPRPRBFSKMFXRV-JWVNNVTNSA-M Marvin 26.1 7 2026-09-18 +78326 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-18 +78326 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-18 +78326 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78327 SMILE [O-]c1ccc2C(=O)C(=COc2c1)c1ccc2OCOc2c1 C16H9O5 -1 Marvin 26.1 7 2026-09-18 +78327 InChI InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2/p-1 C16H9O5 -1 Marvin 26.1 7 2026-09-18 +78327 InChIKey KNJNBKINYHZUGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78328 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)c(O)c([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +78328 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +78328 InChIKey JVXZRQGOGOXCEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78329 SMILE CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +78329 InChI InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t17-,18+,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +78329 InChIKey WRFBDEURXXFJRY-ZREXUFMBSA-M Marvin 26.1 7 2026-09-18 +78338 SMILE COc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +78338 InChI InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +78338 InChIKey XLTFNNCXVBYBSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78340 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C41H80NO7P 0 Marvin 26.1 7 2026-09-18 +78340 InChI InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40H,3-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-18-,36-33-/t40-/m1/s1 C41H80NO7P 0 Marvin 26.1 7 2026-09-18 +78340 InChIKey XVYPOHCSLJZFED-QZEVRULJSA-N Marvin 26.1 7 2026-09-18 +78341 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H79NO9P -1 Marvin 26.1 7 2026-09-18 +78341 InChI InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/b20-18-,35-33-/t39-,40+/m1/s1 C42H79NO9P -1 Marvin 26.1 7 2026-09-18 +78341 InChIKey WBKLUOHQBQPPBN-SCHMGOCJSA-M Marvin 26.1 7 2026-09-18 +78342 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H78NO7P 0 Marvin 26.1 7 2026-09-18 +78342 InChI InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1 C43H78NO7P 0 Marvin 26.1 7 2026-09-18 +78342 InChIKey URPXXNCTXCOATD-FXMFQVEGSA-N Marvin 26.1 7 2026-09-18 +78343 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H77NO9P -1 Marvin 26.1 7 2026-09-18 +78343 InChI InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1 C44H77NO9P -1 Marvin 26.1 7 2026-09-18 +78343 InChIKey SLORVBLJZVLUCO-IRWABPSZSA-M Marvin 26.1 7 2026-09-18 +78345 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +78345 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +78345 InChIKey IPSYCGBKVMUNSL-SOOFDHNKSA-J Marvin 26.1 7 2026-09-18 +78346 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +78346 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +78346 InChIKey KTVPXOYAKDPRHY-SOOFDHNKSA-L Marvin 26.1 7 2026-09-18 +78347 SMILE CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-18 +78347 InChI InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1 C20H21O5 -1 Marvin 26.1 7 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InChI=1S/C20H34O/c1-13(2)15-8-10-19(4)12-16-14(3)6-7-18(16)20(5,21)11-9-17(15)19/h9,13-16,18,21H,6-8,10-12H2,1-5H3/b17-9-/t14-,15-,16-,18-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +78352 InChIKey JEGYHIKVYHOKQY-PNDCXJIESA-N Marvin 26.1 7 2026-09-18 +78355 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O)C([O-])=O C9H13NO9P -1 Marvin 26.1 7 2026-09-18 +78357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-18 +78357 InChI InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 C34H47N7O19P3S 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InChI=1S/C28H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-24-26(38-28(32)20-19-27(30)31)25-37-39(33,34)36-23-21-29(2,3)4/h26H,5-25H2,1-4H3,(H-,30,31,33,34)/p-1/t26-/m1/s1 C28H55NO9P -1 Marvin 26.1 7 2026-09-18 +78369 InChIKey ZSRRCEDBZQNHMN-AREMUKBSSA-M Marvin 26.1 7 2026-09-18 +78370 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3[C@@](C)(O)C\C=C1/2 C20H34O3 0 Marvin 26.1 7 2026-09-18 +78370 InChI InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m0/s1 C20H34O3 0 Marvin 26.1 7 2026-09-18 +78370 InChIKey MSKFOQCDNOFJAT-VCRXIKTMSA-N Marvin 26.1 7 2026-09-18 +78371 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O C29H57NO9P -1 Marvin 26.1 7 2026-09-18 +78371 InChI InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/p-1/t27-/m1/s1 C29H57NO9P -1 Marvin 26.1 7 2026-09-18 +78371 InChIKey GWFNYULHWQKAID-HHHXNRCGSA-M Marvin 26.1 7 2026-09-18 +78375 SMILE [NH3+][C@@H](CCC([O-])=[NH+]c1ccccc1)C([O-])=O C11H14N2O3 0 Marvin 26.1 7 2026-09-18 +78375 InChI InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 C11H14N2O3 0 Marvin 26.1 7 2026-09-18 +78375 InChIKey VMNRUJGOLBSEPK-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +78376 SMILE COc1cc(C)c2ccc(O)c(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)[nH+]cnc34)c2c1 C34H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +78376 InChI InChI=1S/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/t22-,26-,27-,28+,32-/m1/s1 C34H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +78376 InChIKey NZEXFTJEVMQGIT-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +78378 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO16 1 Marvin 26.1 7 2026-09-18 +78378 InChI InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3/p+1/t17-,18-,19-,23-,25-,26-,27-,28-,29-,30-,34-,35+,39+,40+,42+/m0/s1 C42H56NO16 1 Marvin 26.1 7 2026-09-18 +78378 InChIKey DEGUCPPGAZTULS-UJSHPDKWSA-O Marvin 26.1 7 2026-09-18 +78385 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O C21H41O7P -2 Marvin 26.1 7 2026-09-18 +78385 InChI InChI=1S/C21H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-21(28-20(2)22)19-27-29(23,24)25/h21H,3-19H2,1-2H3,(H2,23,24,25)/p-2/t21-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-18 +78385 InChIKey LFXXHOKHXNWYDX-OAQYLSRUSA-L Marvin 26.1 7 2026-09-18 +78387 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +78387 InChI InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +78387 InChIKey LEBRETLBLINJDM-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 +78390 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H46NO6P 0 Marvin 26.1 7 2026-09-18 +78390 InChI InChI=1S/C21H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h21,23H,2-20,22H2,1H3,(H,24,25)/t21-/m1/s1 C21H46NO6P 0 Marvin 26.1 7 2026-09-18 +78390 InChIKey OKXWJISJKQKUTN-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 +78397 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1nc(O)nc([O-])c1\N=C\C=O C11H15N4O7 -1 Marvin 26.1 7 2026-09-18 +78397 InChI InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/p-1/b12-1+/t5-,6+,8-/m0/s1 C11H15N4O7 -1 Marvin 26.1 7 2026-09-18 +78397 InChIKey PUEQUELBQOQOOV-GJQDMXJLSA-M Marvin 26.1 7 2026-09-18 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[O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7 -2 Marvin 26.1 7 2026-09-18 +78513 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)n1cnc2c(N)ncnc12 C16H26N9O7P 1 Marvin 26.1 7 2026-09-18 +78515 SMILE N[C@@H](CC(N)=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H19N7O8P 0 Marvin 26.1 7 2026-09-18 +78516 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@H]1O C14H17N6O9P -1 Marvin 26.1 7 2026-09-18 +78517 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])C[S-])[C@H]1O C13H19N6O7PS 1 Marvin 26.1 7 2026-09-18 +78520 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@H]1O C15H19N6O9P -1 Marvin 26.1 7 2026-09-18 +78521 SMILE NC(=O)CC[C@H]([NH3+])C(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)n1cnc2c(N)ncnc12 C15H21N7O8P 0 Marvin 26.1 7 2026-09-18 +78522 SMILE 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C61H101N4O34 -2 Marvin 26.1 7 2026-09-18 +78551 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@H]1O C13H17N6O11P2 -2 Marvin 26.1 7 2026-09-18 +78552 SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +78556 SMILE C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C22H32N8O8P 0 Marvin 26.1 7 2026-09-18 +78565 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H102N3O33 0 Marvin 26.1 7 2026-09-18 +78566 SMILE CC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C12H23NO7P 0 Marvin 26.1 7 2026-09-18 +78568 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31 -1 Marvin 26.1 7 2026-09-18 +78569 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39 -2 Marvin 26.1 7 2026-09-18 +78571 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C78H127N5O47 -3 Marvin 26.1 7 2026-09-18 +78572 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C89H143N6O55 -4 Marvin 26.1 7 2026-09-18 +78573 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])C[SeH])[C@H]1O C13H18N6O7PSe 0 Marvin 26.1 7 2026-09-18 +78588 SMILE COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C C22H26O5 0 Marvin 26.1 7 2026-09-18 +78588 InChI InChI=1S/C22H26O5/c1-7-22(5,10-8-9-12(2)3)17-15(23)11-14-16(20(17)26)18(24)13(4)21(27-6)19(14)25/h7,9,11,23,26H,1,8,10H2,2-6H3 C22H26O5 0 Marvin 26.1 7 2026-09-18 +78588 InChIKey VOXTWWMONIHUIK-UHFFFAOYSA-N 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InChIKey DYVGYXXLXQESJE-XPLLOJBJSA-N Marvin 26.1 7 2026-09-18 +78595 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O C21H28O5 0 Marvin 26.1 7 2026-09-18 +78595 InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-16,18,24,26H,3-8,10H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 +78595 InChIKey JIELFMXLFHFDRT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-18 +78596 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)C=O C21H26O5 0 Marvin 26.1 7 2026-09-18 +78596 InChI InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,11,14-15,18,26H,3-8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C21H26O5 0 Marvin 26.1 7 2026-09-18 +78596 InChIKey DJLICGGNASJAQR-ZPOLXVRWSA-N Marvin 26.1 7 2026-09-18 +78597 SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +78598 SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2 0 Marvin 26.1 7 2026-09-18 +78599 SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([*])=O)C([O-])=O C7H10N2O4 0 Marvin 26.1 7 2026-09-18 +78600 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H28O4 0 Marvin 26.1 7 2026-09-18 +78600 InChI InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H28O4 0 Marvin 26.1 7 2026-09-18 +78600 InChIKey FUFLCEKSBBHCMO-KJQYFISQSA-N Marvin 26.1 7 2026-09-18 +78601 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O C21H26O4 0 Marvin 26.1 7 2026-09-18 +78601 InChI InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-16,19H,3-8,10H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H26O4 0 Marvin 26.1 7 2026-09-18 +78601 InChIKey GWUQLPRDKICNSB-KJQYFISQSA-N Marvin 26.1 7 2026-09-18 +78602 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +78602 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +78602 InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-M Marvin 26.1 7 2026-09-18 +78603 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O C24H37O4 -1 Marvin 26.1 7 2026-09-18 +78603 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +78603 InChIKey DXOCDBGWDZAYRQ-QCXZXCEPSA-M Marvin 26.1 7 2026-09-18 +78604 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +78604 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +78604 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-18 +78605 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H37O4 -1 Marvin 26.1 7 2026-09-18 +78605 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +78605 InChIKey DXOCDBGWDZAYRQ-AURDAFMXSA-M Marvin 26.1 7 2026-09-18 +78607 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C62H105N3O35 -1 Marvin 26.1 7 2026-09-18 +78608 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +78611 SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +78611 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +78611 InChIKey QHHKKMYHDBRONY-RMNRSTNRSA-I Marvin 26.1 7 2026-09-18 +78612 SMILE CC(C)C[C@H](NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C([O-])=O C17H31N4O5S2 0 Marvin 26.1 7 2026-09-18 +78613 SMILE CC(C)C[C@@H]1NC(=O)[C@H](CS\C=C/NC(=O)[C@@H](NC1=O)C(C)C)[NH2+][*] C16H28N4O3S 1 Marvin 26.1 7 2026-09-18 +78619 SMILE O.O.[Fe] FeHO2 0 Marvin 26.1 7 2026-09-18 +78619 InChI InChI=1S/Fe.2H2O/h;2*1H2 FeHO2 0 Marvin 26.1 7 2026-09-18 +78619 InChIKey HDMKAUUMGFGBRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +78620 SMILE COc1cc(C([O-])=O)c2cccc(C)c2c1 C13H11O3 -1 Marvin 26.1 7 2026-09-18 +78620 InChI InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/p-1 C13H11O3 -1 Marvin 26.1 7 2026-09-18 +78620 InChIKey LBYWDHUJYQYMJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78625 SMILE [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O C8H6NO5 -1 Marvin 26.1 7 2026-09-18 +78625 InChI InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H6NO5 -1 Marvin 26.1 7 2026-09-18 +78625 InChIKey NABDJFSYSZIMMH-PBFISZAISA-M Marvin 26.1 7 2026-09-18 +78628 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +78628 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13?,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +78628 InChIKey ITRSBJZNLOYNNR-RMNRSTNRSA-H Marvin 26.1 7 2026-09-18 +78630 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +78630 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 +78630 InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-M Marvin 26.1 7 2026-09-18 +78636 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-18 +78636 InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-2/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-18 +78636 InChIKey LYGPBZVKGHHTIE-JZUNINQASA-L Marvin 26.1 7 2026-09-18 +78640 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 +78640 InChI InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 +78640 InChIKey HFUYHHROXLKXRR-FKTIEMRLSA-M Marvin 26.1 7 2026-09-18 +78646 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C39H78N2O6P -1 Marvin 26.1 7 2026-09-18 +78646 InChI InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p-1/b32-30+/t37-,38+/m0/s1 C39H78N2O6P -1 Marvin 26.1 7 2026-09-18 +78646 InChIKey RWKUXQNLWDTSLO-GWQJGLRPSA-M Marvin 26.1 7 2026-09-18 +78647 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)N=C([O-])CCCCCCCCCCCCCCC C39H80N2O6P -1 Marvin 26.1 7 2026-09-18 +78647 InChI InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p-1/t37-,38+/m0/s1 C39H80N2O6P -1 Marvin 26.1 7 2026-09-18 +78647 InChIKey QHZIGNLCLJPLCU-QPPIDDCLSA-M Marvin 26.1 7 2026-09-18 +78650 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C39H80N2O7P -1 Marvin 26.1 7 2026-09-18 +78650 InChI InChI=1S/C39H81N2O7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(43)40-36(35-48-49(45,46)47-34-33-41(3,4)5)39(44)37(42)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39,42,44H,6-35H2,1-5H3,(H-,40,43,45,46)/p-1/t36-,37+,39-/m0/s1 C39H80N2O7P -1 Marvin 26.1 7 2026-09-18 +78650 InChIKey AEPRVLRKSXEZQJ-UIJXAYEMSA-M Marvin 26.1 7 2026-09-18 +78651 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H50N2O7P 0 Marvin 26.1 7 2026-09-18 +78654 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])N=C([O-])CCCCCCCCCCCCCCC C36H74N2O6P -1 Marvin 26.1 7 2026-09-18 +78654 InChI InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/p-1/t34-,35+/m0/s1 C36H74N2O6P -1 Marvin 26.1 7 2026-09-18 +78654 InChIKey BXUACRNRHHRDQP-OIDHKYIRSA-M Marvin 26.1 7 2026-09-18 +78655 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H44N2O6P 0 Marvin 26.1 7 2026-09-18 +78656 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC C36H74N2O7P -1 Marvin 26.1 7 2026-09-18 +78656 InChI InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/p-1/t33-,34+,36-/m0/s1 C36H74N2O7P -1 Marvin 26.1 7 2026-09-18 +78656 InChIKey JDUVQRDXHABMAD-LFBNJJMOSA-M Marvin 26.1 7 2026-09-18 +78657 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H44N2O7P 0 Marvin 26.1 7 2026-09-18 +78663 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78663 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78663 InChIKey DCYIEPVBULEBTJ-URMZFEJISA-I Marvin 26.1 7 2026-09-18 +78664 SMILE CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78664 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78664 InChIKey NZYUEBLTGZPFJL-JZLOKNPHSA-I Marvin 26.1 7 2026-09-18 +78666 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +78666 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +78666 InChIKey DYVGYXXLXQESJE-WTVMURBBSA-N Marvin 26.1 7 2026-09-18 +78670 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78670 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78670 InChIKey IDZIQDSITPCMGI-YJDSXOKISA-I Marvin 26.1 7 2026-09-18 +78673 SMILE CC(C)(OO)c1ccccc1 C9H12O2 0 Marvin 26.1 7 2026-09-18 +78673 InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 +78673 InChIKey YQHLDYVWEZKEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +78680 SMILE C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78680 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78680 InChIKey UIYRZFVFYYEGIW-OHYBMVPISA-I Marvin 26.1 7 2026-09-18 +78684 SMILE CC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78684 InChI InChI=1S/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1 C36H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78684 InChIKey VMSIJBGASRPFNJ-RIVUYYTISA-I Marvin 26.1 7 2026-09-18 +78690 SMILE CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78690 InChI InChI=1S/C38H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h7-8,10-11,25-27,31-33,37,48-49H,4-6,9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b8-7-,11-10-/t27-,31-,32-,33+,37-/m1/s1 C38H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78690 InChIKey ZCWCVEASRCTNOG-USRQLYQFSA-I Marvin 26.1 7 2026-09-18 +78717 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +78717 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +78717 InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-18 +78718 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +78718 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +78718 InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-18 +78723 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H22N6O8P 0 Marvin 26.1 7 2026-09-18 +78762 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H50O12P -1 Marvin 26.1 7 2026-09-18 +78762 InChI InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H50O12P -1 Marvin 26.1 7 2026-09-18 +78762 InChIKey UGDOFRYHDCDVHD-FRWBGTIISA-M Marvin 26.1 7 2026-09-18 +78765 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O13P -1 Marvin 26.1 7 2026-09-18 +78765 InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H80O13P -1 Marvin 26.1 7 2026-09-18 +78765 InChIKey SHIZRFSRTKXRQL-PJBFRWFCSA-M Marvin 26.1 7 2026-09-18 +78768 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C40H69O8P -2 Marvin 26.1 7 2026-09-18 +78768 InChI InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,23-21-,29-27-/t38-/m1/s1 C40H69O8P -2 Marvin 26.1 7 2026-09-18 +78768 InChIKey SPYZTQDHIWEAMO-HGDFTCGVSA-L Marvin 26.1 7 2026-09-18 +78776 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 +78778 SMILE CCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +78779 SMILE CCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +78783 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +78784 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 +78785 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 +78795 SMILE CCCCCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 +78795 InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 +78795 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78796 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +78796 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +78796 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78798 SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +78809 SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 +78810 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-18 +78810 InChI InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-18 +78810 InChIKey UIELPOKGTOHFNL-AVWHJSSGSA-N Marvin 26.1 7 2026-09-18 +78811 SMILE CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78811 InChI InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +78811 InChIKey CHVYGJMBUXUTSX-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +78813 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C39H76NO8P 0 Marvin 26.1 7 2026-09-18 +78813 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 C39H76NO8P 0 Marvin 26.1 7 2026-09-18 +78813 InChIKey DVXMEPWDARXHCX-OTMQOFQLSA-N Marvin 26.1 7 2026-09-18 +78814 SMILE CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +78814 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +78814 InChIKey MFWTZMQSTYTELL-XHYHITGYSA-N Marvin 26.1 7 2026-09-18 +78818 SMILE CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O10PS 0 Marvin 26.1 7 2026-09-18 +78820 SMILE CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +78822 SMILE CC(C)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +78823 SMILE CCC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +78824 SMILE CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +78826 SMILE CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +78827 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +78832 SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +78832 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +78832 InChIKey JSFATNQSLKRBCI-USWFWKISSA-M Marvin 26.1 7 2026-09-18 +78836 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +78836 InChI InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +78836 InChIKey GCZRCCHPLVMMJE-WXMXURGXSA-M Marvin 26.1 7 2026-09-18 +78837 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +78837 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +78837 InChIKey JSFATNQSLKRBCI-UDQWCNDOSA-M Marvin 26.1 7 2026-09-18 +78844 SMILE CSCC[C@H](NC=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H22N6O8PS 0 Marvin 26.1 7 2026-09-18 +78845 SMILE COC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +78846 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O C21H35N3O11PS -1 Marvin 26.1 7 2026-09-18 +78847 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 +78847 InChI InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 +78847 InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-18 +78884 SMILE CC(C)C1(O)CCC(C)=CC1 C10H18O 0 Marvin 26.1 7 2026-09-18 +78884 InChI InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +78884 InChIKey WRYLYDPHFGVWKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +78902 SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-18 +78902 InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-18 +78902 InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +78904 SMILE CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 +78904 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +78904 InChIKey OGQJUYXFIOFTMA-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 +78907 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H77O13P2 -3 Marvin 26.1 7 2026-09-18 +78907 InChI InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/b19-17-,20-18-/t39-,40+/m0/s1 C42H77O13P2 -3 Marvin 26.1 7 2026-09-18 +78907 InChIKey FRKGQUQUVYQCIV-SQYFZQSCSA-K Marvin 26.1 7 2026-09-18 +78911 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 +78911 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21-,22-,23-,24+,25-/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 +78911 InChIKey LKXJHTKDXMQMDM-DICZBTHZSA-K Marvin 26.1 7 2026-09-18 +78930 SMILE CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O C16H26O16P2 -3 Marvin 26.1 7 2026-09-18 +78931 SMILE CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C16H27O13P -1 Marvin 26.1 7 2026-09-18 +78934 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 +78934 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20+,21+,22-,23-,24-,25+/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 +78934 InChIKey LKXJHTKDXMQMDM-UCGOVMIJSA-K Marvin 26.1 7 2026-09-18 +78948 SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +78948 InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 +78948 InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +7896 SMILE CCCCCCCCCCCCCCCC([O-])=O C16H31O2 -1 Marvin 26.1 7 2026-09-18 +7896 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 C16H31O2 -1 Marvin 26.1 7 2026-09-18 +7896 InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +78981 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)C1=O C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 +78981 InChI InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 +78981 InChIKey OYJZKJWFDYJVEF-OOOKLUETSA-J Marvin 26.1 7 2026-09-18 +78983 SMILE CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +78984 SMILE CC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +78985 SMILE CCC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +78986 SMILE CC(C)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +78987 SMILE CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +78988 SMILE CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +78994 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 +78994 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 +78994 InChIKey UZMPYXSDDZXMAI-LNNNXZRXSA-I Marvin 26.1 7 2026-09-18 +78995 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 +78995 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 +78995 InChIKey SZPQTEWIRPXBTC-KFOWTEFUSA-K Marvin 26.1 7 2026-09-18 +79005 SMILE COC(=O)[C@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)[N+](C)(C)C C14H25N4O3 3 Marvin 26.1 7 2026-09-18 +79007 SMILE CCCCCCCCCCCCCCCCCCCCCCC([O-])=O C23H45O2 -1 Marvin 26.1 7 2026-09-18 +79007 InChI InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1 C23H45O2 -1 Marvin 26.1 7 2026-09-18 +79007 InChIKey XEZVDURJDFGERA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +79008 SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +79008 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +79008 InChIKey SNICXCGAKADSCV-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 +79010 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +79010 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +79010 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-18 +79021 SMILE CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +79021 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +79021 InChIKey LGTVDWICXIBIOI-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 +79027 SMILE [O-]C1=CC(=O)C(C[C@H]([NH2+][*])C([*])=O)=CC1=O C9H7NO4 0 Marvin 26.1 7 2026-09-18 +79031 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O C19H31O4 -1 Marvin 26.1 7 2026-09-18 +79031 InChI InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H31O4 -1 Marvin 26.1 7 2026-09-18 +79031 InChIKey NYKUCCPVLWRDEZ-VCWNUMGPSA-M Marvin 26.1 7 2026-09-18 +79032 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C=C[C@H]2C1 C33H56N3O11PS 0 Marvin 26.1 7 2026-09-18 +79034 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 C19H28O4 0 Marvin 26.1 7 2026-09-18 +79034 InChI InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H28O4 0 Marvin 26.1 7 2026-09-18 +79034 InChIKey ZDFOBOYQVYMVCW-IRUSZSJRSA-N Marvin 26.1 7 2026-09-18 +79035 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 +79035 InChI InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 +79035 InChIKey FJQFRDAWQRBFCG-IRUSZSJRSA-M Marvin 26.1 7 2026-09-18 +79036 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 +79036 InChI InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 +79036 InChIKey MRKCPMGQBNMKTA-GBRHIFDWSA-M Marvin 26.1 7 2026-09-18 +79038 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C24H37O6 -1 Marvin 26.1 7 2026-09-18 +79038 InChI InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 C24H37O6 -1 Marvin 26.1 7 2026-09-18 +79038 InChIKey QLJODMDSTUBWDW-BXMDZJJMSA-M Marvin 26.1 7 2026-09-18 +79044 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 +79044 InChI InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 +79044 InChIKey RPDSFBJYUHLDNI-MHMDBQTNSA-M Marvin 26.1 7 2026-09-18 +79063 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O C30H34O4 -2 Marvin 26.1 7 2026-09-18 +79063 InChI InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ C30H34O4 -2 Marvin 26.1 7 2026-09-18 +79063 InChIKey YMOJEHLMENKTSQ-GVCQAPIFSA-L Marvin 26.1 7 2026-09-18 +79064 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-18 +79064 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-18 +79064 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-18 +79065 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 +79065 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 +79065 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-18 +79066 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +79066 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +79066 InChIKey LJFYQZQUAULRDF-FDGSXQGBSA-M Marvin 26.1 7 2026-09-18 +79068 SMILE C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H64O24 0 Marvin 26.1 7 2026-09-18 +79068 InChI InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 C44H64O24 0 Marvin 26.1 7 2026-09-18 +79068 InChIKey SEBIKDIMAPSUBY-RTJKDTQDSA-N Marvin 26.1 7 2026-09-18 +79071 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([Se-])[nH]1)C([O-])=O C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 +79071 InChI InChI=1S/C9H15N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 +79071 InChIKey MTIQLELFQVCRSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +79072 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +79072 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,18+,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +79072 InChIKey QPXXPLNAYDQELM-QNXXGYPUSA-M Marvin 26.1 7 2026-09-18 +79080 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +79080 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +79080 InChIKey ITPHOIFCAFNCLL-QKKXKWKRSA-L Marvin 26.1 7 2026-09-18 +79081 SMILE [O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1 C3H3O9P2 -3 Marvin 26.1 7 2026-09-18 +79081 InChI InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/p-3/t2-/m1/s1 C3H3O9P2 -3 Marvin 26.1 7 2026-09-18 +79081 InChIKey PZJOIILIPTVGFU-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +79172 SMILE O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O C12H9O5 -1 Marvin 26.1 7 2026-09-18 +79172 InChI InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+ C12H9O5 -1 Marvin 26.1 7 2026-09-18 +79172 InChIKey MWGXDZHCLRMDFE-TZFLZTJBSA-M Marvin 26.1 7 2026-09-18 +79174 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 +79174 InChI 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26.1 7 2026-09-18 +82334 InChIKey BATOPAZDIZEVQF-MQQKCMAXSA-N Marvin 26.1 7 2026-09-18 +8240 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-18 +8240 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-18 +8240 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +82420 SMILE [O-][N+](=O)c1cccc(Cl)c1 C6H4ClNO2 0 Marvin 26.1 7 2026-09-18 +82420 InChI InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H C6H4ClNO2 0 Marvin 26.1 7 2026-09-18 +82420 InChIKey KMAQZIILEGKYQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +82605 SMILE CCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC C17H29O16P2 -3 Marvin 26.1 7 2026-09-18 +82605 InChI InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/p-3/t9-,12-,13-,14-,15-,16+,17-/m1/s1 C17H29O16P2 -3 Marvin 26.1 7 2026-09-18 +82605 InChIKey NKJZZWLREOAJGO-FBVWBLDGSA-K Marvin 26.1 7 2026-09-18 +82606 SMILE CCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC C17H30O13P -1 Marvin 26.1 7 2026-09-18 +82606 InChI InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/p-1/t9-,12-,13-,14+,15-,16-,17-/m1/s1 C17H30O13P -1 Marvin 26.1 7 2026-09-18 +82606 InChIKey SFURGELIJOUFHC-XXEWDYRMSA-M Marvin 26.1 7 2026-09-18 +82612 SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 +82620 SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5P -1 Marvin 26.1 7 2026-09-18 +82626 SMILE CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +82626 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]5CO)[C@H](O)[C@H]4O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C52H82N4O39 -2 Marvin 26.1 7 2026-09-18 +82639 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C41H66N3O31 -1 Marvin 26.1 7 2026-09-18 +82643 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C21H33N2O16 -1 Marvin 26.1 7 2026-09-18 +82657 SMILE [NH3+]CCCC[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O 3 Marvin 26.1 7 2026-09-18 +82683 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3S -1 Marvin 26.1 7 2026-09-18 +82685 SMILE O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12MoN5O7PS3 0 Marvin 26.1 7 2026-09-18 +82685 InChI InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H12MoN5O7PS3 0 Marvin 26.1 7 2026-09-18 +82685 InChIKey DGWROKACVVSIEY-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 +82693 SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C11H18N4O3 2 Marvin 26.1 7 2026-09-18 +82695 SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH2+][*])C([*])=O)c[nH]1)C([O-])=O C12H19N4O3 1 Marvin 26.1 7 2026-09-18 +82696 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C13H22N4O3 2 Marvin 26.1 7 2026-09-18 +82697 SMILE C[N+](C)(C)[C@@H](CCc1[nH+]c(C[C@H]([NH2+][*])C([*])=O)cn1[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C28H43N10O15P2 1 Marvin 26.1 7 2026-09-18 +82703 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 +82703 InChI InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-2/t10-,11-,12-,31?/m0/s1 C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 +82703 InChIKey SJHLSLUUWIBQNS-TYLCEOGASA-L Marvin 26.1 7 2026-09-18 +82705 SMILE C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 +82705 InChI InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1 C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 +82705 InChIKey WUKYFFAYSLDGLI-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +82706 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 +82706 InChI InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 +82706 InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N Marvin 26.1 7 2026-09-18 +82710 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +82728 SMILE [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 +82728 InChI InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1 C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 +82728 InChIKey CHVJBWUZNCGHCS-VCNVLXLASA-N Marvin 26.1 7 2026-09-18 +82735 SMILE COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O11PS 0 Marvin 26.1 7 2026-09-18 +82743 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=[Se])NC1=O C11H16N3O7PSe 0 Marvin 26.1 7 2026-09-18 +82744 SMILE O[NH+]=C[*] CH3NO 1 Marvin 26.1 7 2026-09-18 +82748 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C9H11N3O7P -1 Marvin 26.1 7 2026-09-18 +82750 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H80O2 0 Marvin 26.1 7 2026-09-18 +82750 InChI InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H80O2 0 Marvin 26.1 7 2026-09-18 +82750 InChIKey XHRPOTDGOASDJS-XNTGVSEISA-N Marvin 26.1 7 2026-09-18 +82751 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H76O2 0 Marvin 26.1 7 2026-09-18 +82751 InChI InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H76O2 0 Marvin 26.1 7 2026-09-18 +82751 InChIKey IMXSFYNMSOULQS-BEDFLICRSA-N Marvin 26.1 7 2026-09-18 +82757 SMILE Cc1cccc2c(C([O-])=O)c(O)ccc12 C12H9O3 -1 Marvin 26.1 7 2026-09-18 +82757 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-18 +82757 InChIKey KKMAZNUSFFWQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +82759 SMILE CCCCC[C@@H](CC=O)C(C)=O C10H18O2 0 Marvin 26.1 7 2026-09-18 +82759 InChI InChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +82759 InChIKey BMGJNRYEOPZWHH-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +82764 SMILE CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +82765 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC C19H35O11P2 -3 Marvin 26.1 7 2026-09-18 +82765 InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/t17-/m1/s1 C19H35O11P2 -3 Marvin 26.1 7 2026-09-18 +82765 InChIKey MBDSUZSCJLRKPC-QGZVFWFLSA-K Marvin 26.1 7 2026-09-18 +82766 SMILE OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 +82766 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 +82766 InChIKey AQTKXCPRNZDOJU-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-18 +82767 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 +82767 InChI InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 +82767 InChIKey PXLPZQRJCCAXJV-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +82769 SMILE [NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+] C12H35N5 4 Marvin 26.1 7 2026-09-18 +82769 InChI InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C12H35N5 4 Marvin 26.1 7 2026-09-18 +82769 InChIKey BELZJFWUNQWBES-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +82770 SMILE [NH3+]CCCCN(CCC[NH3+])CCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 +82770 InChI InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 +82770 InChIKey CAARYRKDWMNHCB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +82771 SMILE [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C13H38N5 5 Marvin 26.1 7 2026-09-18 +82771 InChI InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4 C13H38N5 5 Marvin 26.1 7 2026-09-18 +82771 InChIKey FMTAVYOBEGHWPT-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +82772 SMILE [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])CCC[NH3+] C13H37N5 4 Marvin 26.1 7 2026-09-18 +82772 InChI InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+4 C13H37N5 4 Marvin 26.1 7 2026-09-18 +82772 InChIKey UAGCUQRCYLGHHF-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +82773 SMILE CC(CCO)(CC([O-])=O)OP([O-])([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 +82773 InChI InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 +82773 InChIKey VWCNCYQNEAUWMQ-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 +82774 SMILE CC(CCOP(O)([O-])=O)(CC([O-])=O)OP([O-])([O-])=O C6H10O10P2 -4 Marvin 26.1 7 2026-09-18 +82774 InChI InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-4/t6-/m1/s1 C6H10O10P2 -4 Marvin 26.1 7 2026-09-18 +82774 InChIKey DKXZSGIZFNWMLJ-ZCFIWIBFSA-J Marvin 26.1 7 2026-09-18 +82775 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +82775 InChI InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +82775 InChIKey IPJDTNIZLKTLEU-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +82795 SMILE COC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10NO3 1 Marvin 26.1 7 2026-09-18 +82798 SMILE CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-18 +82798 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+ C20H32 0 Marvin 26.1 7 2026-09-18 +82798 InChIKey SHVZFTWRFOQOFU-GDVLXBNMSA-N Marvin 26.1 7 2026-09-18 +82799 SMILE C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-18 +82799 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +82799 InChIKey ZJWQYSDAWSDJRA-QPHFJTKNSA-N Marvin 26.1 7 2026-09-18 +82800 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-18 +82800 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +82800 InChIKey VWSPQDDPRITBAM-KPGNMOGWSA-N Marvin 26.1 7 2026-09-18 +82801 SMILE C\C1=C/CC\C(C)=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC1 C20H34O 0 Marvin 26.1 7 2026-09-18 +82801 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +82801 InChIKey BAHYVRQOLFYWAA-CRVSJLGISA-N Marvin 26.1 7 2026-09-18 +82810 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-18 +82810 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-18 +82810 InChIKey GFUGOEQVSHGJMI-IOWSJCHKSA-N Marvin 26.1 7 2026-09-18 +82811 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC C34H69NO3 0 Marvin 26.1 7 2026-09-18 +82811 InChI InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 C34H69NO3 0 Marvin 26.1 7 2026-09-18 +82811 InChIKey LNDIPJDWEYOMHO-JHOUSYSJSA-N Marvin 26.1 7 2026-09-18 +82815 SMILE CSCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +82815 InChI InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +82815 InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +82827 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H48O2 0 Marvin 26.1 7 2026-09-18 +82827 InChI InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +82827 InChIKey STHRNDDZYFUIDO-OSQDELBUSA-N Marvin 26.1 7 2026-09-18 +82828 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 +82828 InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +82828 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-18 +82831 SMILE NC1=Nc2c(c(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C17H22N5O9P 0 Marvin 26.1 7 2026-09-18 +82833 SMILE NC1=Nc2c(c(C[NH3+])cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C12H16N5O7P 0 Marvin 26.1 7 2026-09-18 +82834 SMILE NC1=Nc2c(c(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C17H22N5O10P 0 Marvin 26.1 7 2026-09-18 +82841 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCC C26H53NO3 0 Marvin 26.1 7 2026-09-18 +82841 InChI InChI=1S/C26H53NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,27,30)/t24-,25+/m0/s1 C26H53NO3 0 Marvin 26.1 7 2026-09-18 +82841 InChIKey LGOFBZUQIUVJFS-LOSJGSFVSA-N Marvin 26.1 7 2026-09-18 +82842 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCC C26H52NO4 -1 Marvin 26.1 7 2026-09-18 +82842 InChI InChI=1S/C26H53NO4/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-24(29)26(31)23(22-28)27-25(30)21-19-16-8-6-4-2/h23-24,26,28-29,31H,3-22H2,1-2H3,(H,27,30)/p-1/t23-,24+,26-/m0/s1 C26H52NO4 -1 Marvin 26.1 7 2026-09-18 +82842 InChIKey XQNJLWJVISBYSS-GSLIJJQTSA-M Marvin 26.1 7 2026-09-18 +82850 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C#N)C(=O)N1 C12H11N5O7P -1 Marvin 26.1 7 2026-09-18 +82852 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=N[C-]2C1=NC=NC2=O C10H9N4O7P -2 Marvin 26.1 7 2026-09-18 +82869 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O3 0 Marvin 26.1 7 2026-09-18 +82875 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@H](O)C(C)C C45H76O3 0 Marvin 26.1 7 2026-09-18 +82875 InChI InChI=1S/C45H76O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(47)48-37-29-31-44(5)36(33-37)24-25-38-40-27-26-39(45(40,6)32-30-41(38)44)35(4)23-28-42(46)34(2)3/h11-12,14-15,24,34-35,37-42,46H,7-10,13,16-23,25-33H2,1-6H3/b12-11-,15-14-/t35-,37+,38+,39-,40+,41+,42+,44+,45-/m1/s1 C45H76O3 0 Marvin 26.1 7 2026-09-18 +82875 InChIKey MATQTXQZPPLBEJ-KTBYLDBTSA-N Marvin 26.1 7 2026-09-18 +82881 SMILE CCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C17H34NO3 0 Marvin 26.1 7 2026-09-18 +82883 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C5H7O6P -1 Marvin 26.1 7 2026-09-18 +82894 SMILE Clc1ccc(CO[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 +82894 InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/p+1/t18-/m0/s1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 +82894 InChIKey BYBLEWFAAKGYCD-SFHVURJKSA-O Marvin 26.1 7 2026-09-18 +82897 SMILE Clc1ccc(CO[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 +82897 InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/p+1/t18-/m1/s1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 +82897 InChIKey BYBLEWFAAKGYCD-GOSISDBHSA-O Marvin 26.1 7 2026-09-18 +82904 SMILE Nc1ccccc1C(=O)C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +82904 InChI InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +82904 InChIKey MQMWPBBDMIYYMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +82916 SMILE [O-]C(=O)CCc1c[nH]c2ccccc12 C11H10NO2 -1 Marvin 26.1 7 2026-09-18 +82916 InChI InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1 C11H10NO2 -1 Marvin 26.1 7 2026-09-18 +82916 InChIKey GOLXRNDWAUTYKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +82919 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H48NO8 0 Marvin 26.1 7 2026-09-18 +82921 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C39H75O8P -2 Marvin 26.1 7 2026-09-18 +82921 InChI InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 C39H75O8P -2 Marvin 26.1 7 2026-09-18 +82921 InChIKey YFWHNAWEOZTIPI-DIPNUNPCSA-L Marvin 26.1 7 2026-09-18 +82924 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C47H67O8P -2 Marvin 26.1 7 2026-09-18 +82924 InChI InChI=1S/C47H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/p-2/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m1/s1 C47H67O8P -2 Marvin 26.1 7 2026-09-18 +82924 InChIKey YUDIFVLBAGUYSQ-LKFRDWELSA-L Marvin 26.1 7 2026-09-18 +82925 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C47H68O5 0 Marvin 26.1 7 2026-09-18 +82925 InChI InChI=1S/C47H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m0/s1 C47H68O5 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2026-09-18 +83100 SMILE SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2S2 1 Marvin 26.1 7 2026-09-18 +83111 SMILE CC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C16H29N2O3S2 1 Marvin 26.1 7 2026-09-18 +83120 SMILE [O-]C(=O)CCC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C18H30N2O5S2 0 Marvin 26.1 7 2026-09-18 +83139 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83142 SMILE CC(C)C(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C18H33N2O3S2 1 Marvin 26.1 7 2026-09-18 +83143 SMILE [NH3+]CSCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C15H31N3O2S2 2 Marvin 26.1 7 2026-09-18 +83144 SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 +83145 SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C17H26N4O5S 0 Marvin 26.1 7 2026-09-18 +83148 SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +83175 SMILE CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H38NO3 1 Marvin 26.1 7 2026-09-18 +83175 InChI InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10+/t16-,17+,18-/m0/s1 C18H38NO3 1 Marvin 26.1 7 2026-09-18 +83175 InChIKey CQKNELOTFUSOTP-HMTIOLNVSA-O Marvin 26.1 7 2026-09-18 +83203 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 +83203 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/p-2 C21H39O7P -2 Marvin 26.1 7 2026-09-18 +83203 InChIKey GTPATKZCXDKGQS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +83223 SMILE CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +83224 SMILE CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8 0 Marvin 26.1 7 2026-09-18 +83226 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H13N4O4P 0 Marvin 26.1 7 2026-09-18 +83228 SMILE [*][NH2+][C@@H]([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 +83234 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H50NO7 1 Marvin 26.1 7 2026-09-18 +83234 InChI InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H50NO7 1 Marvin 26.1 7 2026-09-18 +83234 InChIKey FIFSBOWKHSUGDL-ZTJQIGGLSA-O Marvin 26.1 7 2026-09-18 +83241 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +83241 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +83241 InChIKey MCKAJXMRULSUKI-CNWJWELYSA-J Marvin 26.1 7 2026-09-18 +83242 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +83242 InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6- C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +83242 InChIKey PUVHMWJJTITUGO-FICORBCRSA-J Marvin 26.1 7 2026-09-18 +83243 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H79O22P4 -7 Marvin 26.1 7 2026-09-18 +83243 InChI InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/p-7/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44-,45+,46-,47-/m1/s1 C47H79O22P4 -7 Marvin 26.1 7 2026-09-18 +83243 InChIKey BRGYSCORDHSZEK-WWZVCVIKSA-G Marvin 26.1 7 2026-09-18 +83244 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCC C24H46NO4 -1 Marvin 26.1 7 2026-09-18 +83244 InChI InChI=1S/C24H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h17,19,21-23,26-28H,3-16,18,20H2,1-2H3,(H,25,29)/p-1/b19-17+/t21-,22+,23?/m0/s1 C24H46NO4 -1 Marvin 26.1 7 2026-09-18 +83244 InChIKey FEGZDPQHPXJRTR-HFYDYZBHSA-M Marvin 26.1 7 2026-09-18 +83245 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 +83246 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])C(O)CCCC C30H56NO9 -1 Marvin 26.1 7 2026-09-18 +83246 InChI InChI=1S/C30H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h17,19,22-28,30,32-37H,3-16,18,20-21H2,1-2H3,(H,31,38)/p-1/b19-17+/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1 C30H56NO9 -1 Marvin 26.1 7 2026-09-18 +83246 InChIKey VAXTVBSQQLTFHH-DIMREOEMSA-M Marvin 26.1 7 2026-09-18 +83247 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)[*] C20H40NO4 0 Marvin 26.1 7 2026-09-18 +83248 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCC C24H48NO4 -1 Marvin 26.1 7 2026-09-18 +83248 InChI InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h21-23,26-28H,3-20H2,1-2H3,(H,25,29)/p-1/t21-,22+,23?/m0/s1 C24H48NO4 -1 Marvin 26.1 7 2026-09-18 +83248 InChIKey IBQAJPHETRMPLD-ZVTBYLAHSA-M Marvin 26.1 7 2026-09-18 +83249 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H50NO9 0 Marvin 26.1 7 2026-09-18 +83257 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])C(O)CCCC C30H58NO9 -1 Marvin 26.1 7 2026-09-18 +83257 InChI InChI=1S/C30H59NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1-2H3,(H,31,38)/p-1/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1 C30H58NO9 -1 Marvin 26.1 7 2026-09-18 +83257 InChIKey BJZNHNFMFBYHQS-RGKFGAROSA-M Marvin 26.1 7 2026-09-18 +83259 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C40H76NO8 -1 Marvin 26.1 7 2026-09-18 +83259 InChI InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/p-1/b29-27+/t33-,34+,35+,37-,38-,39+,40+/m0/s1 C40H76NO8 -1 Marvin 26.1 7 2026-09-18 +83259 InChIKey VJLLLMIZEJJZTE-DKZZKAIRSA-M Marvin 26.1 7 2026-09-18 +83264 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 +83273 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 +83274 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-18 +83274 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-18 +83274 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-18 +83276 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 +83276 InChI InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-18 +83276 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-18 +83334 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +83334 InChI InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+ C20H33O4 -1 Marvin 26.1 7 2026-09-18 +83334 InChIKey CZOASFIZEHMKCK-VHBNVGGOSA-M Marvin 26.1 7 2026-09-18 +83336 SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +83336 InChI InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 +83336 InChIKey OAGAUECBCOAGOL-BGKMTWLOSA-M Marvin 26.1 7 2026-09-18 +83342 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +83342 InChI InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 +83342 InChIKey NBHLHVQEXIPLAI-XCHAJGETSA-M Marvin 26.1 7 2026-09-18 +83343 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +83343 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +83343 InChIKey ZNHVWPKMFKADKW-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 +83344 SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO C21H34O4 0 Marvin 26.1 7 2026-09-18 +83344 InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+ C21H34O4 0 Marvin 26.1 7 2026-09-18 +83344 InChIKey GNTURDCSUKZVNZ-WIAJBTPCSA-N Marvin 26.1 7 2026-09-18 +83348 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC([O-])=O)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C35H36MgN4O5 2 Marvin 26.1 7 2026-09-18 +83348 InChI InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t17-,21-,31?;/m0./s1 C35H36MgN4O5 2 Marvin 26.1 7 2026-09-18 +83348 InChIKey BSBJNJQHIHPJEU-WGZOUYNISA-N Marvin 26.1 7 2026-09-18 +83349 SMILE [Mg++].COC(=O)C1C([O-])=C2C(C)=C3\C=C4/N\C(=C/C5=[NH+]/C(=C\C6=N/C(/[C@@H](CCC([O-])=O)[C@@H]6C)=C1\C2=[NH+]3)/C(C)=C5C=C)C(C)=C4C=C C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 +83349 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31,37,42H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t17-,21-,31?;/m0./s1 C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 +83349 InChIKey NXBKNFHQBGZYEI-WGZOUYNISA-N Marvin 26.1 7 2026-09-18 +83350 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/C(CCC([O-])=O)=C4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 +83350 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-; C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 +83350 InChIKey AQMIPGYAKVAWJI-OVIFBKGPSA-N Marvin 26.1 7 2026-09-18 +83356 SMILE [Mg++].CCC1=C2\C=C3/N=C4\C(\C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(\C=C4/[N-]\C(=C/C(=[NH+]2)C1=C[O-])C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 +83356 InChI InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-1/t16-,20-,31?;/m0./s1 C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 +83356 InChIKey QPDWBRHRBKXUNS-SVPNVKDSSA-M Marvin 26.1 7 2026-09-18 +83357 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 +83357 InChI InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,36-37,40H,1,8-10,14H2,2-6H3,(H,41,42);/q;+2/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;/t16-,20-,31?;/m0./s1 C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 +83357 InChIKey XSCIIJKYKQTGAH-RTYFSNMGSA-M Marvin 26.1 7 2026-09-18 +83358 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C41H82N2O6P -1 Marvin 26.1 7 2026-09-18 +83358 InChI InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p-1/b34-32+/t39-,40+/m0/s1 C41H82N2O6P -1 Marvin 26.1 7 2026-09-18 +83358 InChIKey LKQLRGMMMAHREN-YJFXYUILSA-M Marvin 26.1 7 2026-09-18 +83360 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C47H94N2O6P -1 Marvin 26.1 7 2026-09-18 +83360 InChI InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p-1/b40-38+/t45-,46+/m0/s1 C47H94N2O6P -1 Marvin 26.1 7 2026-09-18 +83360 InChIKey QEDPUVGSSDPBMD-XTAIVQBESA-M Marvin 26.1 7 2026-09-18 +83373 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]\C(=C/C4=N\C(\[C@@H](CCC([O-])=O)[C@@H]4C)=C4\C(C(=O)OC)C([O-])=C5C(C)=C(\C=C1/N2)[NH+]=C45)\C(C)=C3C=C C35H38MgN4O5 2 Marvin 26.1 7 2026-09-18 +83373 InChI InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t16-,17+,20-,21+,31?;/m1./s1 C35H38MgN4O5 2 Marvin 26.1 7 2026-09-18 +83373 InChIKey IPWLOHGOSGSUNK-DZLVPIMDSA-N Marvin 26.1 7 2026-09-18 +83377 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 +83377 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 +83377 InChIKey AJKVQKOUBHTGRS-MKSFNABCSA-N Marvin 26.1 7 2026-09-18 +83383 SMILE O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +83383 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +83383 InChIKey YLKFQNUGXOLRNI-KXMYSMCESA-M Marvin 26.1 7 2026-09-18 +83384 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +83384 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +83384 InChIKey YLKFQNUGXOLRNI-QDQPNEQZSA-M Marvin 26.1 7 2026-09-18 +83385 SMILE O=Cc1ccc(C=O)o1 C6H4O3 0 Marvin 26.1 7 2026-09-18 +83385 InChI InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H C6H4O3 0 Marvin 26.1 7 2026-09-18 +83385 InChIKey PXJJKVNIMAZHCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +83386 SMILE OC(O)c1ccc(C=O)o1 C6H6O4 0 Marvin 26.1 7 2026-09-18 +83386 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H C6H6O4 0 Marvin 26.1 7 2026-09-18 +83386 InChIKey FJQLSMXKPJRYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +83387 SMILE [O-]C(=O)c1ccc(C=O)o1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +83387 InChI InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +83387 InChIKey SHNRXUWGUKDPMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83388 SMILE OC(O)c1ccc(o1)C([O-])=O C6H5O5 -1 Marvin 26.1 7 2026-09-18 +83388 InChI InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1 C6H5O5 -1 Marvin 26.1 7 2026-09-18 +83388 InChIKey NJXYMGTXZMAACL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83389 SMILE [O-]C(=O)c1ccc(o1)C([O-])=O C6H2O5 -2 Marvin 26.1 7 2026-09-18 +83389 InChI InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C6H2O5 -2 Marvin 26.1 7 2026-09-18 +83389 InChIKey CHTHALBTIRVDBM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +83397 SMILE NC(=O)NCCC[C@H]([NH2+][*])C([*])=O C6H12N3O2 1 Marvin 26.1 7 2026-09-18 +83402 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C5H7O10P2 -4 Marvin 26.1 7 2026-09-18 +83407 SMILE [O-]P([O-])(=O)OCc1coc(C=O)c1 C6H5O6P -2 Marvin 26.1 7 2026-09-18 +83407 InChI InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2 C6H5O6P -2 Marvin 26.1 7 2026-09-18 +83407 InChIKey XUMMAWMKFFMZAH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +83408 SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6P -1 Marvin 26.1 7 2026-09-18 +83410 SMILE [NH3+]C([*])C(=O)O[*] C2H4NO2 1 Marvin 26.1 7 2026-09-18 +83411 SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +83412 SMILE [NH3+][C@@H](CCCNC([*])=O)C(=O)O[*] C6H11N2O3 1 Marvin 26.1 7 2026-09-18 +83414 SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 +83416 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H43O22P4 -7 Marvin 26.1 7 2026-09-18 +83416 InChI InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-7/t17-,20+,21+,22-,23+,24-,25-/m1/s1 C25H43O22P4 -7 Marvin 26.1 7 2026-09-18 +83416 InChIKey ANFYVAHJWGJYAT-QLCNXWICSA-G Marvin 26.1 7 2026-09-18 +83417 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 +83417 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22+,23+,24+,25+/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 +83417 InChIKey XLNCEHRXXWQMPK-AWGZLWLLSA-I Marvin 26.1 7 2026-09-18 +83419 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 +83419 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 +83419 InChIKey XLNCEHRXXWQMPK-MJUMVPIBSA-I Marvin 26.1 7 2026-09-18 +83420 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H75O22P4 -7 Marvin 26.1 7 2026-09-18 +83420 InChI InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38-,39+,40-,41-/m1/s1 C41H75O22P4 -7 Marvin 26.1 7 2026-09-18 +83420 InChIKey ZSZXYWFCIKKZBT-IVYVYLGESA-G Marvin 26.1 7 2026-09-18 +83421 SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +83422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 +83422 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38+,39+,40+,41+/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 +83422 InChIKey HKWJHKSHEWVOSS-OMDJCSNQSA-I Marvin 26.1 7 2026-09-18 +83423 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 +83423 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37+,38+,39-,40-,41-/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 +83423 InChIKey HKWJHKSHEWVOSS-MRQSADPDSA-I Marvin 26.1 7 2026-09-18 +83425 SMILE [NH3+][C@@H](CCC([O-])=NCCc1ccc(O)cc1)C([O-])=O C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 +83425 InChI InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1 C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 +83425 InChIKey ICIIWGMCNMZIQX-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +83431 SMILE [NH3+]Cc1cc(COP([O-])([O-])=O)co1 C6H9NO5P -1 Marvin 26.1 7 2026-09-18 +83431 InChI InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1 C6H9NO5P -1 Marvin 26.1 7 2026-09-18 +83431 InChIKey UAFNGMRXHNAKEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83433 SMILE O[C@@H]1[C@@H]2CO[C@H]1[C@H](O)[C@H](O)O2 C6H10O5 0 Marvin 26.1 7 2026-09-18 +83433 InChI InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +83433 InChIKey DCQFFOLNJVGHLW-DSOBHZJASA-N Marvin 26.1 7 2026-09-18 +83435 SMILE O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +83435 InChI InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +83435 InChIKey ZDDQAAZBPZGPRB-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 +83436 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 +83436 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37+,38-,39-,40+,41+/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 +83436 InChIKey UJVUMTUBMCYKBK-JULCEDCESA-K Marvin 26.1 7 2026-09-18 +83439 SMILE NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +83439 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +83439 InChIKey YWGYOCPWFDUKSA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +83440 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +83441 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PS 0 Marvin 26.1 7 2026-09-18 +83466 SMILE C[NH+]=C([O-])Nc1ccc(Cl)c(Cl)c1 C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 +83466 InChI InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 +83466 InChIKey IDQHRQQSSQDLTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +83468 SMILE C[NH+]=C(O)Nc1ccc(cc1)C(C)C C11H17N2O 1 Marvin 26.1 7 2026-09-18 +83468 InChI InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-18 +83468 InChIKey DOULWWSSZVEPIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +83545 SMILE NC(=[NH2+])NCCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C14H25N7O6P 1 Marvin 26.1 7 2026-09-18 +83550 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C31H59O8P -2 Marvin 26.1 7 2026-09-18 +83550 InChI InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 C31H59O8P -2 Marvin 26.1 7 2026-09-18 +83550 InChIKey OZSITQMWYBNPMW-GDLZYMKVSA-L Marvin 26.1 7 2026-09-18 +83561 SMILE [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]([*])C([*])=O C11H13N2O2 1 Marvin 26.1 7 2026-09-18 +83562 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2 2 Marvin 26.1 7 2026-09-18 +83563 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +83568 SMILE CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-18 +83568 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/p+1/b5-4-,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 +83568 InChIKey KWDXKYNWAKMLKK-YQDZIVAPSA-O Marvin 26.1 7 2026-09-18 +83577 SMILE CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C46H76N7O19P3S -6 Marvin 26.1 7 2026-09-18 +83577 InChI InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-6/t33?,34-,37-,38-,39+,43-/m1/s1 C46H76N7O19P3S -6 Marvin 26.1 7 2026-09-18 +83577 InChIKey HFDIRCRWBDBZGJ-YPMIVOHTSA-H Marvin 26.1 7 2026-09-18 +83578 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 +83578 InChI InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-6/t35?,36-,39-,40-,41+,45-/m1/s1 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 +83578 InChIKey VUYDEKMWDHLSSI-RVNPWDOLSA-H Marvin 26.1 7 2026-09-18 +83580 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H110O16P2 -2 Marvin 26.1 7 2026-09-18 +83580 InChI InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H110O16P2 -2 Marvin 26.1 7 2026-09-18 +83580 InChIKey XGVZPSSAPUZKKQ-GJZMZSJTSA-L Marvin 26.1 7 2026-09-18 +83581 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C81H140O17P2 -2 Marvin 26.1 7 2026-09-18 +83581 InChI InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 C81H140O17P2 -2 Marvin 26.1 7 2026-09-18 +83581 InChIKey LSHJMDWWJIYXEM-XGJIDDIWSA-L Marvin 26.1 7 2026-09-18 +83582 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C81H142O17P2 -2 Marvin 26.1 7 2026-09-18 +83582 InChI InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1 C81H142O17P2 -2 Marvin 26.1 7 2026-09-18 +83582 InChIKey WSEKMBMSQDAXBT-NBWTYSCASA-L Marvin 26.1 7 2026-09-18 +83583 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C79H140O17P2 -2 Marvin 26.1 7 2026-09-18 +83583 InChI InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-38,73-75,80H,5-20,24,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b25-21-,26-22-,27-23-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1 C79H140O17P2 -2 Marvin 26.1 7 2026-09-18 +83583 InChIKey PPNASYWUDWBRIL-CPPVQQPJSA-L Marvin 26.1 7 2026-09-18 +83586 SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +83622 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 +83623 SMILE CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C22H36N5O8P 0 Marvin 26.1 7 2026-09-18 +83623 InChI InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1 C22H36N5O8P 0 Marvin 26.1 7 2026-09-18 +83623 InChIKey IKBWVSPLSBIYSK-CIVUBGFFSA-N Marvin 26.1 7 2026-09-18 +83624 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8P 1 Marvin 26.1 7 2026-09-18 +83626 SMILE CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C24H40N5O8P 0 Marvin 26.1 7 2026-09-18 +83626 InChI InChI=1S/C24H40N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(30)37-38(33,34)35-14-17-20(31)21(32)24(36-17)29-16-28-19-22(25)26-15-27-23(19)29/h15-17,20-21,24,31-32H,2-14H2,1H3,(H,33,34)(H2,25,26,27)/t17-,20-,21-,24-/m1/s1 C24H40N5O8P 0 Marvin 26.1 7 2026-09-18 +83626 InChIKey BAGJLYSFNJZQIG-FGSUIDRYSA-N Marvin 26.1 7 2026-09-18 +83627 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C26H44N5O8P 0 Marvin 26.1 7 2026-09-18 +83627 InChI InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1 C26H44N5O8P 0 Marvin 26.1 7 2026-09-18 +83627 InChIKey CMRDSXPYXCUXMI-VJUOEERUSA-N Marvin 26.1 7 2026-09-18 +83628 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +83641 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC C18H30O3 0 Marvin 26.1 7 2026-09-18 +83641 InChI InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1 C18H30O3 0 Marvin 26.1 7 2026-09-18 +83641 InChIKey RQIDGZHMTWSMMC-TZNPKLQUSA-N Marvin 26.1 7 2026-09-18 +83665 SMILE [NH3+][C@@H](CCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H24N5O8P 0 Marvin 26.1 7 2026-09-18 +83670 SMILE CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC([O-])=O C34H65O4 -1 Marvin 26.1 7 2026-09-18 +83670 InChI InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1 C34H65O4 -1 Marvin 26.1 7 2026-09-18 +83670 InChIKey MHQWHZLXDBVXML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83677 SMILE CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O C34H65O4 -1 Marvin 26.1 7 2026-09-18 +83677 InChI InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1 C34H65O4 -1 Marvin 26.1 7 2026-09-18 +83677 InChIKey XXHBLSWAKHZVLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83683 SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 +83690 SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 +83697 SMILE [*]NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H8N2O2 1 Marvin 26.1 7 2026-09-18 +83714 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H110O16P2 -2 Marvin 26.1 7 2026-09-18 +83714 InChI InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-55-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58?,59-,60-/m1/s1 C63H110O16P2 -2 Marvin 26.1 7 2026-09-18 +83714 InChIKey XARGTWYFEICLKW-IXDQOWSYSA-L Marvin 26.1 7 2026-09-18 +83715 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H112O16P2 -2 Marvin 26.1 7 2026-09-18 +83715 InChI InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H112O16P2 -2 Marvin 26.1 7 2026-09-18 +83715 InChIKey LKULZYCPFBKXJL-SIWAFVFNSA-L Marvin 26.1 7 2026-09-18 +83717 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC C40H76NO8P 0 Marvin 26.1 7 2026-09-18 +83717 InChI InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1 C40H76NO8P 0 Marvin 26.1 7 2026-09-18 +83717 InChIKey GPWHCUUIQMGELX-VHQDNGOZSA-N Marvin 26.1 7 2026-09-18 +83718 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-18 +83718 InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-18 +83718 InChIKey NRJAVPSFFCBXDT-HUESYALOSA-N Marvin 26.1 7 2026-09-18 +83721 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83723 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83724 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83725 SMILE [Hg+]C[*] CH2Hg 1 Marvin 26.1 7 2026-09-18 +83726 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83727 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83728 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83736 SMILE C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H19O4 -1 Marvin 26.1 7 2026-09-18 +83736 InChI InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,10+,13-/m0/s1 C13H19O4 -1 Marvin 26.1 7 2026-09-18 +83736 InChIKey PTOAZNZPJAHUEF-XHSYRHOGSA-M Marvin 26.1 7 2026-09-18 +83738 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C34H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 +83738 InChI InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 C34H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 +83738 InChIKey AKNIQSRWPADUMX-ODLRQIBISA-I Marvin 26.1 7 2026-09-18 +83739 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C40H42FeN6O6S2 0 Marvin 26.1 7 2026-09-18 +83767 SMILE CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +83767 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +83767 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +83777 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +83777 InChI InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +83777 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 +83783 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83783 InChI InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83783 InChIKey ZTTWNLYNWGRGDZ-DYKZFCTDSA-I Marvin 26.1 7 2026-09-18 +83792 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83792 InChI InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83792 InChIKey CJJBDUCNUMWUJX-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 +83793 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83793 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83793 InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 +83794 SMILE C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +83794 InChI InChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +83794 InChIKey PBSYGNWZDBQCKM-MMYXXXJSSA-I Marvin 26.1 7 2026-09-18 +83795 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83795 InChI InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83795 InChIKey VVJMBDPTYGWBEY-YQUCNGBHSA-I Marvin 26.1 7 2026-09-18 +83797 SMILE C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 +83797 InChI InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/p-1/t14-,17-,18+,19-,22+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 +83797 InChIKey HPKHSOHEPOWJGC-DQUFGQPPSA-M Marvin 26.1 7 2026-09-18 +83819 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83819 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +83819 InChIKey QHTNQHCVKNUPEI-ZAXAEIALSA-I Marvin 26.1 7 2026-09-18 +83833 SMILE [*]C(=O)[C@@H]1CCCN1C([*])=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +83834 SMILE [*]C(=O)[C@@H]1CCCN1C([*])=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +83836 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +83836 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +83836 InChIKey DRDCJEIZVLVWNC-SLBWPEPYSA-K Marvin 26.1 7 2026-09-18 +83856 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc2OCOc2cc1OC C18H13O7 -1 Marvin 26.1 7 2026-09-18 +83856 InChI InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 C18H13O7 -1 Marvin 26.1 7 2026-09-18 +83856 InChIKey GYUPEJCNVAKZSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83859 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc(OC)c(OC)cc1OC C19H17O7 -1 Marvin 26.1 7 2026-09-18 +83859 InChI InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 C19H17O7 -1 Marvin 26.1 7 2026-09-18 +83859 InChIKey HCBHUSZRPOFQMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83860 SMILE C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +83860 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +83860 InChIKey CXUORUGFOXGJNY-NYJSJAOLSA-N Marvin 26.1 7 2026-09-18 +83861 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +83861 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +83861 InChIKey CXUORUGFOXGJNY-LUZKGJLSSA-N Marvin 26.1 7 2026-09-18 +83862 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H42O2 0 Marvin 26.1 7 2026-09-18 +83862 InChI InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H42O2 0 Marvin 26.1 7 2026-09-18 +83862 InChIKey BGGFPZPRXRJKGG-LUZKGJLSSA-N Marvin 26.1 7 2026-09-18 +83863 SMILE C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H42O2 0 Marvin 26.1 7 2026-09-18 +83863 InChI InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1 C27H42O2 0 Marvin 26.1 7 2026-09-18 +83863 InChIKey BGGFPZPRXRJKGG-NYJSJAOLSA-N Marvin 26.1 7 2026-09-18 +83865 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 +83865 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +83865 InChIKey SQGZFRITSMYKRH-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 +83866 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8 0 Marvin 26.1 7 2026-09-18 +83898 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 +83898 InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 +83898 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-18 +83900 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +83900 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +83900 InChIKey OJZCATPXPWFLHF-HPUCEMLMSA-F Marvin 26.1 7 2026-09-18 +83903 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +83903 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +83903 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-18 +83905 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 +83905 InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 +83905 InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-18 +83912 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +83912 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +83912 InChIKey SZWLBLZDTAZJIG-PIRUYWTCSA-F Marvin 26.1 7 2026-09-18 +83914 SMILE CC(CO)CCCCCCCCCCCCCC([O-])=O C17H33O3 -1 Marvin 26.1 7 2026-09-18 +83914 InChI InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/p-1 C17H33O3 -1 Marvin 26.1 7 2026-09-18 +83914 InChIKey ADEHZUFYJHOPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +83916 SMILE CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 +83916 InChI 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CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C28H51O13P -1 Marvin 26.1 7 2026-09-18 +83941 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 +83941 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6+,8+,9+,10+,11+,14?/m0/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 +83941 InChIKey ICMUIFDBEVJCQA-HAFAVUGZSA-K Marvin 26.1 7 2026-09-18 +83951 SMILE C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO C15H26O2 0 Marvin 26.1 7 2026-09-18 +83951 InChI InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+ C15H26O2 0 Marvin 26.1 7 2026-09-18 +83951 InChIKey FLIKBVTXNBEPQQ-RDUMTQBOSA-N Marvin 26.1 7 2026-09-18 +83952 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O C20H31O2 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C15H28O8P2/c1-13(7-5-9-15(3)12-16)6-4-8-14(2)10-11-22-25(20,21)23-24(17,18)19/h6,9-10,16H,4-5,7-8,11-12H2,1-3H3,(H,20,21)(H2,17,18,19)/p-3/b13-6+,14-10+,15-9+ C15H25O8P2 -3 Marvin 26.1 7 2026-09-18 +83958 InChIKey SYIRLGLBHJFFBK-RDUMTQBOSA-K Marvin 26.1 7 2026-09-18 +83960 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H34N9O14P2 1 Marvin 26.1 7 2026-09-18 +83963 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +83963 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +83963 InChIKey BWBRFVRXCBBDEH-ZTVLJYEESA-K Marvin 26.1 7 2026-09-18 +83968 SMILE CC([*])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +83969 SMILE CCCCCCCCCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +83969 InChI InChI=1S/C38H68N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(2)21-29(47)66-20-19-40-28(46)17-18-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t26?,27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +83969 InChIKey ZLODFYCZPXYUFC-JKWRZQDASA-I Marvin 26.1 7 2026-09-18 +83972 SMILE CC([*])CC([O-])=O C4H6O2 -1 Marvin 26.1 7 2026-09-18 +83976 SMILE CC([*])C(O)=O C3H5O2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +84024 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +84024 InChIKey JBSCUHKPLGKXKH-ILYOTBPNSA-M Marvin 26.1 7 2026-09-18 +84025 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +84025 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +84025 InChIKey DBWQSCSXHFNTMO-TYAUOURKSA-M Marvin 26.1 7 2026-09-18 +84026 SMILE CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +84026 InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +84026 InChIKey CCPPLLJZDQAOHD-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 +84027 SMILE CCCCC\C=C/CC(O)C(O)CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +84027 InChI InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b10-7- C18H33O4 -1 Marvin 26.1 7 2026-09-18 +84027 InChIKey XEBKSQSGNGRGDW-YFHOEESVSA-M Marvin 26.1 7 2026-09-18 +84028 SMILE CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +84028 InChI InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8- C18H33O4 -1 Marvin 26.1 7 2026-09-18 +84028 InChIKey CQSLTKIXAJTQGA-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 +84029 SMILE CCCCCC(O)C(O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +84029 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-18 +84029 InChIKey SYAWGTIVOGUZMM-ILYOTBPNSA-M Marvin 26.1 7 2026-09-18 +8403 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +8403 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +8403 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-18 +84031 SMILE CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +84031 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-18 +84031 InChIKey LRPPQRCHCPFBPE-KROJNAHFSA-M Marvin 26.1 7 2026-09-18 +84032 SMILE CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +84032 InChI 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7 2026-09-18 +84196 SMILE OC([*])CC([O-])=O C3H4O3 -1 Marvin 26.1 7 2026-09-18 +84197 SMILE CCCCCCCCCCCC(O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +84197 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +84197 InChIKey ATRNZOYKSNPPBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84198 SMILE CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84198 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23?,24-,28-,29-,30+,34-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84198 InChIKey OXBHKMHNDGRDCZ-JIFARLPCSA-I Marvin 26.1 7 2026-09-18 +84201 SMILE CCCCCCC(O)CCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +84201 InChI InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +84201 InChIKey ULQISTXYYBZJSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84202 SMILE CCCCCCC(O)CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84202 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84202 InChIKey MPIAMAMOXFUBTE-FWBOWLIOSA-I Marvin 26.1 7 2026-09-18 +84203 SMILE OCCCCCCCCCCCCCCC([O-])=O C15H29O3 -1 Marvin 26.1 7 2026-09-18 +84203 InChI InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)/p-1 C15H29O3 -1 Marvin 26.1 7 2026-09-18 +84203 InChIKey BZUNJUAMQZRJIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84205 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCO C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84205 InChI InChI=1S/C36H64N7O18P3S/c1-36(2,31(48)34(49)39-17-16-26(45)38-18-20-65-27(46)15-13-11-9-7-5-3-4-6-8-10-12-14-19-44)22-58-64(55,56)61-63(53,54)57-21-25-30(60-62(50,51)52)29(47)35(59-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,44,47-48H,3-22H2,1-2H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84205 InChIKey QFVWXEJCMKEMQT-VTINEICCSA-I Marvin 26.1 7 2026-09-18 +84207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCO C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84207 InChI InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84207 InChIKey ROZGNNDROQHXPF-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +84214 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC=C C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84214 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h4,18-20,24-26,30,41-42H,1,5-17H2,2-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84214 InChIKey BDHWPVPKCWWQPF-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +84234 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C41H80NO8P 0 Marvin 26.1 7 2026-09-18 +84234 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1 C41H80NO8P 0 Marvin 26.1 7 2026-09-18 +84234 InChIKey LICSIKXBSOVGBP-VEAYGOGPSA-N Marvin 26.1 7 2026-09-18 +84235 SMILE CCCCCCC(CO)CCCC C12H26O 0 Marvin 26.1 7 2026-09-18 +84235 InChI InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 C12H26O 0 Marvin 26.1 7 2026-09-18 +84235 InChIKey XMVBHZBLHNOQON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84246 SMILE CCCCCCCC1=CC(O)=CC(=O)O1 C12H18O3 0 Marvin 26.1 7 2026-09-18 +84246 InChI InChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3 C12H18O3 0 Marvin 26.1 7 2026-09-18 +84246 InChIKey DYBQTVWGTMHKLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84253 SMILE CCCCCCCCCCCCCCCC1=C(C)C(O)=CC(=O)O1 C21H36O3 0 Marvin 26.1 7 2026-09-18 +84253 InChI InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3 C21H36O3 0 Marvin 26.1 7 2026-09-18 +84253 InChIKey KDKNUCFOXSPDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84255 SMILE CCCCCCCCCCCCCCCCCC1=C(C)C(O)=CC(=O)O1 C23H40O3 0 Marvin 26.1 7 2026-09-18 +84255 InChI InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3 C23H40O3 0 Marvin 26.1 7 2026-09-18 +84255 InChIKey OQUNSAJGPYUYHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84268 SMILE CCCCCCCCC=O C9H18O 0 Marvin 26.1 7 2026-09-18 +84268 InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 C9H18O 0 Marvin 26.1 7 2026-09-18 +84268 InChIKey GYHFUZHODSMOHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84274 SMILE CCCCCCCCC\C=C\C([O-])=O C12H21O2 -1 Marvin 26.1 7 2026-09-18 +84274 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1/b11-10+ C12H21O2 -1 Marvin 26.1 7 2026-09-18 +84274 InChIKey PAWGRNGPMLVJQH-ZHACJKMWSA-M Marvin 26.1 7 2026-09-18 +84299 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-18 +84299 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-18 +84299 InChIKey RPXHXZNGZBHSMJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 +84300 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +84300 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +84300 InChIKey QZGYPUQNTDWNBR-XHYHITGYSA-N Marvin 26.1 7 2026-09-18 +84310 SMILE [NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C9H13NO4 0 Marvin 26.1 7 2026-09-18 +84310 InChI InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1 C9H13NO4 0 Marvin 26.1 7 2026-09-18 +84310 InChIKey KHVZXXWDPSCGEK-MGVQOFIGSA-N Marvin 26.1 7 2026-09-18 +84311 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C12H17N2O5 -1 Marvin 26.1 7 2026-09-18 +84311 InChI InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/p-1/t5-,6-,7-,9+,10-/m0/s1 C12H17N2O5 -1 Marvin 26.1 7 2026-09-18 +84311 InChIKey XFOUAXMJRHNTOP-PFQXTLEHSA-M Marvin 26.1 7 2026-09-18 +84315 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C8H17N5O3 1 Marvin 26.1 7 2026-09-18 +84320 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C12H17N4O5 -3 Marvin 26.1 7 2026-09-18 +84320 InChI InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/p-3/b4-3+/t7-,10-/m0/s1 C12H17N4O5 -3 Marvin 26.1 7 2026-09-18 +84320 InChIKey JAGLEOBXISHNNM-BRUQVKLWSA-K Marvin 26.1 7 2026-09-18 +84321 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 +84321 InChI InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/p-3/b5-4+/t7-,8-,11-/m0/s1 C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 +84321 InChIKey WSFQKSIBZODGPB-RWWNVWANSA-K Marvin 26.1 7 2026-09-18 +84322 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 +84322 InChI InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/p-3/b4-3+/t8-,9-/m0/s1 C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 +84322 InChIKey MJPKMDAPFRGJGV-FBFNWGNUSA-K Marvin 26.1 7 2026-09-18 +84323 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H74O2 0 Marvin 26.1 7 2026-09-18 +84323 InChI InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H74O2 0 Marvin 26.1 7 2026-09-18 +84323 InChIKey HODJWNWCVNUPAQ-XDOSKZMUSA-N Marvin 26.1 7 2026-09-18 +84330 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=O)C([O-])=O C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 +84330 InChI InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 +84330 InChIKey FYPSRFSOOLJBNE-QPHDTYRISA-L Marvin 26.1 7 2026-09-18 +84331 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 +84331 InChI InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 +84331 InChIKey TXNRYTCUNXUNFH-QPHDTYRISA-L 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C25H43NO18 0 Marvin 26.1 7 2026-09-18 +84363 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-18 +84363 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-18 +84404 SMILE O[C@H]([*])[C@H](COP([O-])([O-])=O)NC([*])=O C4H6NO6P -2 Marvin 26.1 7 2026-09-18 +84410 SMILE [NH3+][C@@H](CO)[C@H](O)[*] C3H9NO2 1 Marvin 26.1 7 2026-09-18 +84417 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC C35H64O5 0 Marvin 26.1 7 2026-09-18 +84417 InChI InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m0/s1 C35H64O5 0 Marvin 26.1 7 2026-09-18 +84417 InChIKey HSQHRRHRYJNSOC-DWCRPSDDSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H84O4 0 Marvin 26.1 7 2026-09-18 +84424 InChIKey NPCOQXAVBJJZBQ-WJNLUYJISA-N Marvin 26.1 7 2026-09-18 +84427 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC C32H61O8P -2 Marvin 26.1 7 2026-09-18 +84427 InChI InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/p-2/t30-/m1/s1 C32H61O8P -2 Marvin 26.1 7 2026-09-18 +84427 InChIKey DFLKNYVXFOLAJS-SSEXGKCCSA-L Marvin 26.1 7 2026-09-18 +84428 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C34H65O8P -2 Marvin 26.1 7 2026-09-18 +84428 InChI InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/p-2/t32-/m1/s1 C34H65O8P -2 Marvin 26.1 7 2026-09-18 +84428 InChIKey SILURWCVERGITL-JGCGQSQUSA-L Marvin 26.1 7 2026-09-18 +84429 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O C38H73O8P -2 Marvin 26.1 7 2026-09-18 +84429 InChI InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1 C38H73O8P -2 Marvin 26.1 7 2026-09-18 +84429 InChIKey VEIHRUNGGHIRIO-PSXMRANNSA-L Marvin 26.1 7 2026-09-18 +84430 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C36H69O8P -2 Marvin 26.1 7 2026-09-18 +84430 InChI InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1 C36H69O8P -2 Marvin 26.1 7 2026-09-18 +84430 InChIKey RWBVHFWDPWKJJF-UUWRZZSWSA-L Marvin 26.1 7 2026-09-18 +84431 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C43H66O4 0 Marvin 26.1 7 2026-09-18 +84431 InChI InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+ C43H66O4 0 Marvin 26.1 7 2026-09-18 +84431 InChIKey OHBHBMXNJCUMCR-DKCCAHEHSA-N Marvin 26.1 7 2026-09-18 +84432 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C44H68O4 0 Marvin 26.1 7 2026-09-18 +84432 InChI InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ C44H68O4 0 Marvin 26.1 7 2026-09-18 +84432 InChIKey PFIUSPPKANBDHQ-RJYQSXAYSA-N Marvin 26.1 7 2026-09-18 +84445 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3 0 Marvin 26.1 7 2026-09-18 +84450 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C42H61O4 -1 Marvin 26.1 7 2026-09-18 +84450 InChI InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ C42H61O4 -1 Marvin 26.1 7 2026-09-18 +84450 InChIKey LIEYLSGXGOXYTD-CTBYCIIYSA-M Marvin 26.1 7 2026-09-18 +84452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C47H69O4 -1 Marvin 26.1 7 2026-09-18 +84452 InChI InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ C47H69O4 -1 Marvin 26.1 7 2026-09-18 +84452 InChIKey ZTGCMYPRIIAXFD-LHSBZCSKSA-M Marvin 26.1 7 2026-09-18 +84454 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C43H63O4 -1 Marvin 26.1 7 2026-09-18 +84454 InChI InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C43H63O4 -1 Marvin 26.1 7 2026-09-18 +84454 InChIKey KYBJQEICWVEWIL-TUUMQRACSA-M Marvin 26.1 7 2026-09-18 +84456 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C48H71O4 -1 Marvin 26.1 7 2026-09-18 +84456 InChI InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C48H71O4 -1 Marvin 26.1 7 2026-09-18 +84456 InChIKey DZWHYPVPTJPQQX-MYCGWMCTSA-M Marvin 26.1 7 2026-09-18 +84461 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H75NO10P -1 Marvin 26.1 7 2026-09-18 +84461 InChI InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1 C43H75NO10P -1 Marvin 26.1 7 2026-09-18 +84461 InChIKey OKKIXHFYXNFPCT-XPFGEJOWSA-M Marvin 26.1 7 2026-09-18 +84462 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C23H45NO9P -1 Marvin 26.1 7 2026-09-18 +84462 InChI InChI=1S/C23H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h20-21,25H,2-19,24H2,1H3,(H,27,28)(H,29,30)/p-1/t20-,21+/m1/s1 C23H45NO9P -1 Marvin 26.1 7 2026-09-18 +84462 InChIKey RBXXJOPBVLMRSZ-RTWAWAEBSA-M Marvin 26.1 7 2026-09-18 +84465 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 +84466 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +84466 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +84466 InChIKey AGTPCXBHIGMTEU-NREGDSCDSA-M Marvin 26.1 7 2026-09-18 +84467 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H47NO9P -1 Marvin 26.1 7 2026-09-18 +84467 InChI InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/t21-,22+/m1/s1 C24H47NO9P -1 Marvin 26.1 7 2026-09-18 +84467 InChIKey ZPDQFUYPBVXUKS-YADHBBJMSA-M Marvin 26.1 7 2026-09-18 +84470 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C45H82NO8P 0 Marvin 26.1 7 2026-09-18 +84470 InChI InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,43H,6-13,15,17-19,21,23,25,27-29,31,33-42H2,1-5H3/b16-14-,22-20-,26-24-,32-30-/t43-/m1/s1 C45H82NO8P 0 Marvin 26.1 7 2026-09-18 +84470 InChIKey MHUZXLUKTLNHIX-GUNPMBPGSA-N Marvin 26.1 7 2026-09-18 +84472 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-18 +84472 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37?,38-/m1/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 +84472 InChIKey PAZGBAOHGQRCBP-DDDNOICHSA-M Marvin 26.1 7 2026-09-18 +84475 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-18 +84475 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20?,21-/m1/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-18 +84475 InChIKey BVJSKAUUFXBDOB-BPGUCPLFSA-M Marvin 26.1 7 2026-09-18 +84481 SMILE [*]C(=O)NCCOC([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +84483 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC([*])=O)NC(C)=O C21H38NO4 0 Marvin 26.1 7 2026-09-18 +84489 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-18 +84489 InChI InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40H,3-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-21-,29-27-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-18 +84489 InChIKey PWFGSGJBCRORHV-DVHMRFIGSA-N Marvin 26.1 7 2026-09-18 +84490 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C22H46NO7P 0 Marvin 26.1 7 2026-09-18 +84490 InChI InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-18 +84490 InChIKey RVNBVQKDPQVSOY-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 +84492 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-18 +84492 InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-18 +84492 InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 +84493 SMILE CC[*]C(O)=O C3H6O2 0 Marvin 26.1 7 2026-09-18 +84496 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C42H61O3 -1 Marvin 26.1 7 2026-09-18 +84496 InChI InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/p-1/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ C42H61O3 -1 Marvin 26.1 7 2026-09-18 +84496 InChIKey PEMFGDIFKKXFRG-PYHSYOTJSA-M Marvin 26.1 7 2026-09-18 +84497 SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +84502 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-18 +84502 InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-18 +84502 InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-18 +84503 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C57H85O3 -1 Marvin 26.1 7 2026-09-18 +84503 InChI InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ C57H85O3 -1 Marvin 26.1 7 2026-09-18 +84503 InChIKey CMPNJZREBHCPHN-LTNIBBDRSA-M Marvin 26.1 7 2026-09-18 +84509 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C41H62O 0 Marvin 26.1 7 2026-09-18 +84509 InChI InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 +84509 InChIKey CEOQUICSVHNIPJ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-18 +84510 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C51H78O 0 Marvin 26.1 7 2026-09-18 +84510 InChI InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C51H78O 0 Marvin 26.1 7 2026-09-18 +84510 InChIKey MQWDEJWAPBLVSY-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 +84511 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C56H86O 0 Marvin 26.1 7 2026-09-18 +84511 InChI InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C56H86O 0 Marvin 26.1 7 2026-09-18 +84511 InChIKey ITHUBQNZOUHCMG-GBBROCKZSA-N Marvin 26.1 7 2026-09-18 +84515 SMILE OCC(O)COP([O-])(=O)OC[C@H](O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-18 +84515 InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6?/m1/s1 C6H14O8P -1 Marvin 26.1 7 2026-09-18 +84515 InChIKey LLCSXHMJULHSJN-LWOQYNTDSA-M Marvin 26.1 7 2026-09-18 +84516 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C41H62O2 0 Marvin 26.1 7 2026-09-18 +84516 InChI InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+ C41H62O2 0 Marvin 26.1 7 2026-09-18 +84516 InChIKey OOYKEXOZUBWOSX-NFDZFSPWSA-N Marvin 26.1 7 2026-09-18 +84517 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C51H78O2 0 Marvin 26.1 7 2026-09-18 +84517 InChI InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ C51H78O2 0 Marvin 26.1 7 2026-09-18 +84517 InChIKey PKYZMVIVZPJXFM-XBVQZQHUSA-N Marvin 26.1 7 2026-09-18 +84518 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C56H86O2 0 Marvin 26.1 7 2026-09-18 +84518 InChI InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ C56H86O2 0 Marvin 26.1 7 2026-09-18 +84518 InChIKey CAUJTFNFOAMXRT-XRBHBMLSSA-N Marvin 26.1 7 2026-09-18 +84521 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C42H64O2 0 Marvin 26.1 7 2026-09-18 +84521 InChI InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C42H64O2 0 Marvin 26.1 7 2026-09-18 +84521 InChIKey YWVPPRXIDDCHCQ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-18 +84522 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 +84522 InChI InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C52H80O2 0 Marvin 26.1 7 2026-09-18 +84522 InChIKey XRYXRAOXVPWHHK-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 +84528 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C42H64O3 0 Marvin 26.1 7 2026-09-18 +84528 InChI InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C42H64O3 0 Marvin 26.1 7 2026-09-18 +84528 InChIKey WEGXYVFDOLUULO-TUUMQRACSA-N Marvin 26.1 7 2026-09-18 +84529 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O3 0 Marvin 26.1 7 2026-09-18 +84529 InChI InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O3 0 Marvin 26.1 7 2026-09-18 +84529 InChIKey SKAOREKNLOKWTC-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 +84530 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C43H66O3 0 Marvin 26.1 7 2026-09-18 +84530 InChI InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ C43H66O3 0 Marvin 26.1 7 2026-09-18 +84530 InChIKey ROHKDMWQXDHLDY-HOHOQCMASA-N Marvin 26.1 7 2026-09-18 +84531 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O3 0 Marvin 26.1 7 2026-09-18 +84531 InChI InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O3 0 Marvin 26.1 7 2026-09-18 +84531 InChIKey GLNRSJSLTUCXTP-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +84536 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C41H58O2 0 Marvin 26.1 7 2026-09-18 +84536 InChI InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +84536 InChIKey ZVENTDGZQVBWNA-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 +84537 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +84537 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +84537 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-18 +84539 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C40H56O2 0 Marvin 26.1 7 2026-09-18 +84539 InChI InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +84539 InChIKey UFAXPZAZHZPELJ-ROTSUDQPSA-N Marvin 26.1 7 2026-09-18 +84540 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +84540 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +84540 InChIKey FHKRUUVTZNTHKJ-NJIBTWPXSA-K Marvin 26.1 7 2026-09-18 +84541 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C56H82O2 0 Marvin 26.1 7 2026-09-18 +84541 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-18 +84541 InChIKey KNWZIPKBOGOFFC-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 +84542 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C55H80O2 0 Marvin 26.1 7 2026-09-18 +84542 InChI InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H80O2 0 Marvin 26.1 7 2026-09-18 +84542 InChIKey WJUVWMHFGHNQJZ-RNFPTGGASA-N Marvin 26.1 7 2026-09-18 +84544 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C61H90O2 0 Marvin 26.1 7 2026-09-18 +84544 InChI InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H90O2 0 Marvin 26.1 7 2026-09-18 +84544 InChIKey WLKIROMWGYXJMA-UQUNHUMXSA-N Marvin 26.1 7 2026-09-18 +84546 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C60H88O2 0 Marvin 26.1 7 2026-09-18 +84546 InChI InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H88O2 0 Marvin 26.1 7 2026-09-18 +84546 InChIKey FNBTZSJWSSLPPL-ALCXCGRTSA-N Marvin 26.1 7 2026-09-18 +84547 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C66H98O2 0 Marvin 26.1 7 2026-09-18 +84547 InChI InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H98O2 0 Marvin 26.1 7 2026-09-18 +84547 InChIKey ZXHQKRGMWKZWGN-RYZSZPJESA-N Marvin 26.1 7 2026-09-18 +84548 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C65H96O2 0 Marvin 26.1 7 2026-09-18 +84548 InChI InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H96O2 0 Marvin 26.1 7 2026-09-18 +84548 InChIKey WVRZWRAIHITKPI-SOKMHQJSSA-N Marvin 26.1 7 2026-09-18 +84550 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C71H106O2 0 Marvin 26.1 7 2026-09-18 +84550 InChI InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ C71H106O2 0 Marvin 26.1 7 2026-09-18 +84550 InChIKey FWFJGQGPMZXTLM-WPPIEQSHSA-N Marvin 26.1 7 2026-09-18 +84551 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C70H104O2 0 Marvin 26.1 7 2026-09-18 +84551 InChI InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H104O2 0 Marvin 26.1 7 2026-09-18 +84551 InChIKey NKCMHMXWLADGOV-RVHIBIGXSA-N Marvin 26.1 7 2026-09-18 +84552 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C76H114O2 0 Marvin 26.1 7 2026-09-18 +84552 InChI InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ C76H114O2 0 Marvin 26.1 7 2026-09-18 +84552 InChIKey ZLHYYDGAQJJTJL-HWRCDASFSA-N Marvin 26.1 7 2026-09-18 +84553 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C75H112O2 0 Marvin 26.1 7 2026-09-18 +84553 InChI InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H112O2 0 Marvin 26.1 7 2026-09-18 +84553 InChIKey HPJVTYODWHYFMV-ZNWIKROFSA-N Marvin 26.1 7 2026-09-18 +84554 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +84554 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +84554 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +84559 SMILE COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O5 0 Marvin 26.1 7 2026-09-18 +84559 InChI InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3 C7H6N2O5 0 Marvin 26.1 7 2026-09-18 +84559 InChIKey CVYZVNVPQRKDLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84561 SMILE [O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H3N2O5 -1 Marvin 26.1 7 2026-09-18 +84561 InChI InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1 C6H3N2O5 -1 Marvin 26.1 7 2026-09-18 +84561 InChIKey UFBJCMHMOXMLKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84571 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-18 +84571 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-18 +84571 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 +84572 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +84572 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +84572 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M Marvin 26.1 7 2026-09-18 +84587 SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 +84588 SMILE [*]\C=C\C=O C3H3O 0 Marvin 26.1 7 2026-09-18 +84589 SMILE COC1=C(C)C(=O)C2=C(C(COC([O-])=N)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 +84589 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/p-1/t7?,8-,14-,16+/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 +84589 InChIKey HYFMSAFINFJTFH-SQJNGSNISA-M Marvin 26.1 7 2026-09-18 +84590 SMILE COC1=C(C)C(=O)C2=C(C(COC([O-])=N)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 +84590 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t7?,8-,14-,16+,18?/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 +84590 InChIKey UZUUQCBCWDBYCG-QOJAKXPESA-M Marvin 26.1 7 2026-09-18 +84602 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 +84602 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 +84602 InChIKey WURMRKUXTPWSRM-GNZYJLLNSA-K Marvin 26.1 7 2026-09-18 +84603 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 +84603 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 +84603 InChIKey DZNALTJEOIIEJL-IBZXXNHPSA-K Marvin 26.1 7 2026-09-18 +84634 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H41NO4 0 Marvin 26.1 7 2026-09-18 +84634 InChI InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 C21H41NO4 0 Marvin 26.1 7 2026-09-18 +84634 InChIKey PSHXNVGSVNEJBD-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +84644 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H49NO4 0 Marvin 26.1 7 2026-09-18 +84644 InChI InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1 C25H49NO4 0 Marvin 26.1 7 2026-09-18 +84644 InChIKey FNPHNLNTJNMAEE-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 +84645 SMILE CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C27H53NO4 0 Marvin 26.1 7 2026-09-18 +84645 InChI InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/t25-/m1/s1 C27H53NO4 0 Marvin 26.1 7 2026-09-18 +84645 InChIKey SVJLJQBGUITFLI-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 +84647 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-18 +84647 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/b9-8-/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-18 +84647 InChIKey ABVVZYXTZLEOHP-OLHLWXQYSA-N Marvin 26.1 7 2026-09-18 +84649 SMILE CCCCCCCC\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-18 +84649 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-18 +84649 InChIKey NNCBVXBBLABOCB-SYGIOELKSA-N Marvin 26.1 7 2026-09-18 +84650 SMILE CCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84650 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84650 InChIKey MRVDZOHJMLTLHJ-STFCKWFXSA-I Marvin 26.1 7 2026-09-18 +84651 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H47NO4 0 Marvin 26.1 7 2026-09-18 +84651 InChI InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 C25H47NO4 0 Marvin 26.1 7 2026-09-18 +84651 InChIKey IPOLTUVFXFHAHI-WHIOSMTNSA-N Marvin 26.1 7 2026-09-18 +84654 SMILE CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C18H35NO4 0 Marvin 26.1 7 2026-09-18 +84654 InChI InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3/t15?,16-/m1/s1 C18H35NO4 0 Marvin 26.1 7 2026-09-18 +84654 InChIKey DDTDJDZHDFMZED-OEMAIJDKSA-N Marvin 26.1 7 2026-09-18 +84672 SMILE CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H10O8P -1 Marvin 26.1 7 2026-09-18 +84701 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC\C=C/CCCCCCCC C40H77NO3 0 Marvin 26.1 7 2026-09-18 +84701 InChI InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,33,35,38-39,42-43H,3-16,19-32,34,36-37H2,1-2H3,(H,41,44)/b18-17-,35-33+/t38-,39+/m0/s1 C40H77NO3 0 Marvin 26.1 7 2026-09-18 +84701 InChIKey YHMJTZZWEXBHQK-MUDOESHNSA-N Marvin 26.1 7 2026-09-18 +84716 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C40H76NO8 -1 Marvin 26.1 7 2026-09-18 +84716 InChI InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/p-1/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1 C40H76NO8 -1 Marvin 26.1 7 2026-09-18 +84716 InChIKey VJLLLMIZEJJZTE-NNTBDIJYSA-M Marvin 26.1 7 2026-09-18 +84719 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C42H80NO8 -1 Marvin 26.1 7 2026-09-18 +84719 InChI InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 C42H80NO8 -1 Marvin 26.1 7 2026-09-18 +84719 InChIKey YMYQEDCYNANIPI-DYJXBSQNSA-M Marvin 26.1 7 2026-09-18 +84720 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C42H80NO8 -1 Marvin 26.1 7 2026-09-18 +84720 InChI InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1 C42H80NO8 -1 Marvin 26.1 7 2026-09-18 +84720 InChIKey YMYQEDCYNANIPI-NMJNODIHSA-M Marvin 26.1 7 2026-09-18 +84728 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +84728 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 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OC1C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +84760 InChI InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5?,6+/m1/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +84760 InChIKey UQJFZAAGZAYVKZ-CERMHHMHSA-L Marvin 26.1 7 2026-09-18 +84782 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCCCC C40H78NO8 -1 Marvin 26.1 7 2026-09-18 +84782 InChI InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/p-1/t33-,34+,35+,37+,38-,39+,40+/m0/s1 C40H78NO8 -1 Marvin 26.1 7 2026-09-18 +84782 InChIKey BLGKYYVFGMKTEZ-UKDORTLVSA-M Marvin 26.1 7 2026-09-18 +84783 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCCCCCC C40H78NO8 -1 Marvin 26.1 7 2026-09-18 +84783 InChI InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/p-1/t33-,34+,35+,37-,38-,39+,40+/m0/s1 C40H78NO8 -1 Marvin 26.1 7 2026-09-18 +84783 InChIKey BLGKYYVFGMKTEZ-VEZWYSRTSA-M Marvin 26.1 7 2026-09-18 +84786 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC C42H78NO8P 0 Marvin 26.1 7 2026-09-18 +84786 InChI InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,40H,6-13,15,17-19,22-24,26,28-39H2,1-5H3/b16-14-,21-20-,27-25-/t40-/m1/s1 C42H78NO8P 0 Marvin 26.1 7 2026-09-18 +84786 InChIKey CNNSEHUKQJCGTE-UPPWDXJYSA-N Marvin 26.1 7 2026-09-18 +84788 SMILE C\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84788 InChI InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84788 InChIKey OUDBPEVXTMAWSG-VUJIAKIYSA-I Marvin 26.1 7 2026-09-18 +84789 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H78NO8P 0 Marvin 26.1 7 2026-09-18 +84789 InChI InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1 C42H78NO8P 0 Marvin 26.1 7 2026-09-18 +84789 InChIKey JMAYDGBZRHQJAT-QWFQJEORSA-N Marvin 26.1 7 2026-09-18 +84790 SMILE CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84790 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84790 InChIKey SKDDJNFRAZIJIG-SYLRIUJSSA-I Marvin 26.1 7 2026-09-18 +84791 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84791 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,21-22,30-32,36-38,42,53-54H,4,7,10,13,16,19-20,23-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,22-21+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84791 InChIKey SMXVAIMPVOMQLT-OBGVZRINSA-I Marvin 26.1 7 2026-09-18 +84793 SMILE CCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84793 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84793 InChIKey CQGVNMQHZQJNII-ZJZQAHHTSA-I Marvin 26.1 7 2026-09-18 +84813 SMILE [O-]C(=O)[C@@H]1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +84813 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/t4-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +84813 InChIKey HFXAFXVXPMUQCQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +84822 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-18 +84822 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-18 +84822 InChIKey FORFDCPQKJHEBF-VPUSDGANSA-N Marvin 26.1 7 2026-09-18 +84824 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +84834 SMILE CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C13H25NO4 0 Marvin 26.1 7 2026-09-18 +84834 InChI InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 C13H25NO4 0 Marvin 26.1 7 2026-09-18 +84834 InChIKey VVPRQWTYSNDTEA-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +84838 SMILE CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-18 +84838 InChI InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1 C11H21NO4 0 Marvin 26.1 7 2026-09-18 +84838 InChIKey LRCNOZRCYBNMEP-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +84840 SMILE CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 +84840 InChI InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t9?,10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 +84840 InChIKey IHCPDBBYTYJYIL-QVDQXJPCSA-N Marvin 26.1 7 2026-09-18 +84841 SMILE CC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H19NO5 0 Marvin 26.1 7 2026-09-18 +84841 InChI InChI=1S/C11H19NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h9H,5-7H2,1-4H3/t9-/m1/s1 C11H19NO5 0 Marvin 26.1 7 2026-09-18 +84841 InChIKey NGHNCQYFTPFRAD-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +84842 SMILE CC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO5 0 Marvin 26.1 7 2026-09-18 +84842 InChI InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m1/s1 C11H21NO5 0 Marvin 26.1 7 2026-09-18 +84842 InChIKey UEFRDQSMQXDWTO-YGPZHTELSA-N Marvin 26.1 7 2026-09-18 +84843 SMILE CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C16H31NO4 0 Marvin 26.1 7 2026-09-18 +84843 InChI InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/t13?,14-/m1/s1 C16H31NO4 0 Marvin 26.1 7 2026-09-18 +84843 InChIKey QBYXBONNCVATNQ-ARLHGKGLSA-N Marvin 26.1 7 2026-09-18 +84847 SMILE CC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84847 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +84847 InChIKey GPXWBKWDXPBLKS-LNSOOWQSSA-I Marvin 26.1 7 2026-09-18 +84850 SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +84850 InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +84850 InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +84866 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +84866 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +84866 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-18 +84879 SMILE N=O HNO 0 Marvin 26.1 7 2026-09-18 +84879 InChI InChI=1S/HNO/c1-2/h1H HNO 0 Marvin 26.1 7 2026-09-18 +84879 InChIKey ODUCDPQEXGNKDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84886 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 +84886 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 +84886 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-18 +84897 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-18 +84897 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-18 +84897 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84898 SMILE C\C=C\C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H19NO4 0 Marvin 26.1 7 2026-09-18 +84898 InChI InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m1/s1 C11H19NO4 0 Marvin 26.1 7 2026-09-18 +84898 InChIKey HQDBMDGXEZLSNK-VUHVRTRXSA-N Marvin 26.1 7 2026-09-18 +84900 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C20H15O7 -1 Marvin 26.1 7 2026-09-18 +84900 InChI InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C20H15O7 -1 Marvin 26.1 7 2026-09-18 +84900 InChIKey YUGKGSBEHZYJDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84904 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84904 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84904 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-I Marvin 26.1 7 2026-09-18 +84912 SMILE CC(C)[C@H](N=C([O-])[C@H](C[NH3+])N=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 +84912 InChI InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(3-13)15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t5-,6-,7+,8+/m0/s1 C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 +84912 InChIKey BQMJFERCSPVSGR-RULNZFCNSA-K Marvin 26.1 7 2026-09-18 +84913 SMILE [NH3+]C[C@H](N=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +84913 InChI InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3+,4+/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +84913 InChIKey NEROFFUGAIRXGM-PZGQECOJSA-L Marvin 26.1 7 2026-09-18 +84921 SMILE CCCCCC(O)CCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +84921 InChI InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +84921 InChIKey BNWKMHUFFKDAMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +84932 SMILE CCCCCCCCCCCCCCCC(=O)OCC C18H36O2 0 Marvin 26.1 7 2026-09-18 +84932 InChI InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 C18H36O2 0 Marvin 26.1 7 2026-09-18 +84932 InChIKey XIRNKXNNONJFQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84934 SMILE CCCCCC\C=C/CCCCCCCC(=O)OCC C18H34O2 0 Marvin 26.1 7 2026-09-18 +84934 InChI InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9- C18H34O2 0 Marvin 26.1 7 2026-09-18 +84934 InChIKey JELGPLUONQGOHF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +84936 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC C20H40O2 0 Marvin 26.1 7 2026-09-18 +84936 InChI InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 C20H40O2 0 Marvin 26.1 7 2026-09-18 +84936 InChIKey MVLVMROFTAUDAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84940 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC C20H38O2 0 Marvin 26.1 7 2026-09-18 +84940 InChI InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- C20H38O2 0 Marvin 26.1 7 2026-09-18 +84940 InChIKey LVGKNOAMLMIIKO-QXMHVHEDSA-N Marvin 26.1 7 2026-09-18 +84947 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 +84948 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC[*] C33H54N7O17P3S -3 Marvin 26.1 7 2026-09-18 +84949 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 +84952 SMILE CN1[C@H]2CN3C4=C(C(COC([O-])=N)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 +84952 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t6?,7-,13-,15+,17?/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 +84952 InChIKey SSPKMGDJOCSPSC-ALMAFIPMSA-L Marvin 26.1 7 2026-09-18 +84955 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C(C2COC([O-])=N)C(=O)C([O-])=C(C)C1=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 +84955 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h6-7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/p-2/t6?,7-,13-,15+/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 +84955 InChIKey WXARXUKKMUUSGN-ICJNJQFQSA-L Marvin 26.1 7 2026-09-18 +84962 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O3 0 Marvin 26.1 7 2026-09-18 +84962 InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1 C29H50O3 0 Marvin 26.1 7 2026-09-18 +84962 InChIKey URYLCCKXLNXSRS-XIRVVSDESA-N Marvin 26.1 7 2026-09-18 +84963 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +84963 InChI InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +84963 InChIKey QNBPVJMQPAQXML-WQSDRKHBSA-N Marvin 26.1 7 2026-09-18 +84966 SMILE CC(C)=CC(=O)CC(=C)C=C C10H14O 0 Marvin 26.1 7 2026-09-18 +84966 InChI InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +84966 InChIKey RPDIIOSMVGHNKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +84968 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 +84968 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37-,38-,39-,40+,41-/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 +84968 InChIKey SZPQTEWIRPXBTC-LNNNXZRXSA-K Marvin 26.1 7 2026-09-18 +84969 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H74O2 0 Marvin 26.1 7 2026-09-18 +84969 InChI InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H74O2 0 Marvin 26.1 7 2026-09-18 +84969 InChIKey XZFUGMCJZFRBKF-BDJFIEMMSA-N Marvin 26.1 7 2026-09-18 +84970 SMILE CC(C)=C[C@H](O)CC(=C)C=C C10H16O 0 Marvin 26.1 7 2026-09-18 +84970 InChI InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +84970 InChIKey NHMKYUHMPXBMFI-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +84973 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] C3H5O6P -2 Marvin 26.1 7 2026-09-18 +84975 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C25H43NO21P -1 Marvin 26.1 7 2026-09-18 +84975 InChI InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO21P -1 Marvin 26.1 7 2026-09-18 +84975 InChIKey VXXDSQWLTKKGLO-UGEKTDRHSA-M Marvin 26.1 7 2026-09-18 +84990 SMILE [O-]C(=O)C(C[C@H]([NH2+][*])C([*])=O)C([O-])=O C6H6NO5 -1 Marvin 26.1 7 2026-09-18 +84994 SMILE CS\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +84994 InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +84994 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-I Marvin 26.1 7 2026-09-18 +84995 SMILE CSC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 +84995 InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,15?,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 +84995 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-I Marvin 26.1 7 2026-09-18 +84996 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84996 InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 +84996 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +85006 SMILE COc1cc(\C=C\C(\O)=N\CCCC[NH2+]CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C29H39N3O8 0 Marvin 26.1 7 2026-09-18 +85006 InChI InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+ C29H39N3O8 0 Marvin 26.1 7 2026-09-18 +85006 InChIKey PMOOGLRNGWRADJ-GFULKKFKSA-N Marvin 26.1 7 2026-09-18 +85007 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCC[NH2+]CCC\N=C(/[O-])\C=C\c1ccc(O)cc1 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 +85007 InChI InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ C25H31N3O4 0 Marvin 26.1 7 2026-09-18 +85007 InChIKey QYBCBMVQSCJMSA-VOMDNODZSA-N Marvin 26.1 7 2026-09-18 +85008 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +85008 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +85008 InChIKey DMZOKBALNZWDKI-MATMFAIHSA-I Marvin 26.1 7 2026-09-18 +85014 SMILE CC(=O)CCC(C)=O C6H10O2 0 Marvin 26.1 7 2026-09-18 +85014 InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 C6H10O2 0 Marvin 26.1 7 2026-09-18 +85014 InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85027 SMILE [O-]P([O-])(=O)O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C5H6O9P2 -3 Marvin 26.1 7 2026-09-18 +85033 SMILE [Co+] Co 1 Marvin 26.1 7 2026-09-18 +85033 InChI InChI=1S/Co/q+1 Co 1 Marvin 26.1 7 2026-09-18 +85033 InChIKey BFVNPAKTAJENJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85035 SMILE [CH3].[Co++] CH3Co 2 Marvin 26.1 7 2026-09-18 +85035 InChI InChI=1S/CH3.Co/h1H3;/q;+2 CH3Co 2 Marvin 26.1 7 2026-09-18 +85035 InChIKey YMTZLGGIBUNCMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85072 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +85072 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +85072 InChIKey YKXHFAJZOFTAOC-DTXSUPOZSA-M Marvin 26.1 7 2026-09-18 +85090 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85090 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-20,28-30,34-36,40,51-52H,4-7,10,13,16,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-,20-19+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85090 InChIKey PHIGJHMEMQBUMA-MHBLKGGESA-I Marvin 26.1 7 2026-09-18 +85091 SMILE CCCCC\C=C/C\C=C/C\C=C/CC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85091 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,18-21,28-30,34-36,40,51-52H,4-7,10,13,16-17,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,19-18+,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85091 InChIKey VEOYVBZJFWTPAJ-AKGIYQAYSA-I Marvin 26.1 7 2026-09-18 +85097 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85099 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C/[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85100 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC[*] C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85101 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85108 SMILE CC\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85108 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85108 InChIKey XMHCCMXYCWOYHF-GRQFGQEHSA-I Marvin 26.1 7 2026-09-18 +85110 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85111 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\C[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85130 SMILE [O-]C1=[NH+][C-]2C([O-])=[NH+]C(=[NH2+])NC2=NC1 C6H7N5O2 0 Marvin 26.1 7 2026-09-18 +85130 InChI InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h9,12H,1H2,(H3,7,8,10,11,13) C6H7N5O2 0 Marvin 26.1 7 2026-09-18 +85130 InChIKey XMGJAINNZGPNJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85134 SMILE CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O6P -3 Marvin 26.1 7 2026-09-18 +85134 InChI InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3 C18H34O6P -3 Marvin 26.1 7 2026-09-18 +85134 InChIKey QZULXZYUVCCXJM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +85137 SMILE CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H32O6P -3 Marvin 26.1 7 2026-09-18 +85137 InChI InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9+ C18H32O6P -3 Marvin 26.1 7 2026-09-18 +85137 InChIKey UJCSYVRPPFDKQR-FMIVXFBMSA-K Marvin 26.1 7 2026-09-18 +85141 SMILE CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H32O6P -3 Marvin 26.1 7 2026-09-18 +85141 InChI InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9- C18H32O6P -3 Marvin 26.1 7 2026-09-18 +85141 InChIKey UJCSYVRPPFDKQR-XFXZXTDPSA-K Marvin 26.1 7 2026-09-18 +85150 SMILE CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +85150 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9- C18H33O3 -1 Marvin 26.1 7 2026-09-18 +85150 InChIKey WBHHMMIMDMUBKC-XFXZXTDPSA-M Marvin 26.1 7 2026-09-18 +85152 SMILE CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +85152 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9+ C18H33O3 -1 Marvin 26.1 7 2026-09-18 +85152 InChIKey WBHHMMIMDMUBKC-FMIVXFBMSA-M Marvin 26.1 7 2026-09-18 +85165 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O8 0 Marvin 26.1 7 2026-09-18 +85165 InChI InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 C23H38O8 0 Marvin 26.1 7 2026-09-18 +85165 InChIKey CSMKZOGJSGGURC-PKBBWAGBSA-N Marvin 26.1 7 2026-09-18 +85166 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O7 0 Marvin 26.1 7 2026-09-18 +85166 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 +85166 InChIKey XWDRGTGPJCBPGC-PKBBWAGBSA-N Marvin 26.1 7 2026-09-18 +85171 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H]([NH3+])[C@H](O)[*] C8H21N2O5P 1 Marvin 26.1 7 2026-09-18 +85173 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +85173 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +85173 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-18 +85174 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=NCCO)[C@@H](O)CC1=O C22H36NO5 -1 Marvin 26.1 7 2026-09-18 +85174 InChI InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1 C22H36NO5 -1 Marvin 26.1 7 2026-09-18 +85174 InChIKey KEYDJKSQFDUAGF-YIRKRNQHSA-M Marvin 26.1 7 2026-09-18 +85175 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=NCCO C22H38NO5 -1 Marvin 26.1 7 2026-09-18 +85175 InChI InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,20-,21-/m0/s1 C22H38NO5 -1 Marvin 26.1 7 2026-09-18 +85175 InChIKey XCVCLIRZZCGEMU-WMTHMIERSA-M Marvin 26.1 7 2026-09-18 +85189 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H34NO3 1 Marvin 26.1 7 2026-09-18 +85195 SMILE CCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +85195 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +85195 InChIKey IMYZYCNQZDBZBQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +85197 SMILE CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +85197 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +85197 InChIKey VACHUYIREGFMSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +85198 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H66NO3 -1 Marvin 26.1 7 2026-09-18 +85198 InChI InChI=1S/C38H67NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,31,33,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-30,32,34-35H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,22-20-,28-26-,33-31+/t36-,37+/m0/s1 C38H66NO3 -1 Marvin 26.1 7 2026-09-18 +85198 InChIKey JFUBEVZVSISOGF-DNLSVOTPSA-M Marvin 26.1 7 2026-09-18 +85204 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCC\C=C/CCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-18 +85204 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/p-1/b18-17-/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-18 +85204 InChIKey ATGQXSBKTQANOH-UWVGARPKSA-M Marvin 26.1 7 2026-09-18 +85206 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H68NO3 -1 Marvin 26.1 7 2026-09-18 +85206 InChI InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1 C38H68NO3 -1 Marvin 26.1 7 2026-09-18 +85206 InChIKey NXKPWQUXGKASPM-AJIQFNDCSA-M Marvin 26.1 7 2026-09-18 +85207 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H68NO4 -1 Marvin 26.1 7 2026-09-18 +85207 InChI InChI=1S/C38H69NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,35-36,38,40-41,43H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,21-20-,27-25-/t35-,36+,38-/m0/s1 C38H68NO4 -1 Marvin 26.1 7 2026-09-18 +85207 InChIKey MYFWOINCQDEQRM-RGSGCEEESA-M Marvin 26.1 7 2026-09-18 +85216 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O C7H11NO8P -1 Marvin 26.1 7 2026-09-18 +85217 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C39H74NO8P -2 Marvin 26.1 7 2026-09-18 +85217 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/p-2/b18-17-/t37-/m1/s1 C39H74NO8P -2 Marvin 26.1 7 2026-09-18 +85217 InChIKey VSRSTHVWSWNJCC-OTMQOFQLSA-L Marvin 26.1 7 2026-09-18 +85219 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C41H78NO8P -2 Marvin 26.1 7 2026-09-18 +85219 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39,43H,3-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-2/b20-18-/t39-/m1/s1 C41H78NO8P -2 Marvin 26.1 7 2026-09-18 +85219 InChIKey LIPZZWCCANYPKE-DJEJVYNPSA-L Marvin 26.1 7 2026-09-18 +85220 SMILE CSCC[C@@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +85220 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +85220 InChIKey XUYPXLNMDZIRQH-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +85221 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C43H82NO8P -2 Marvin 26.1 7 2026-09-18 +85221 InChI InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/p-2/b21-18-/t41-/m1/s1 C43H82NO8P -2 Marvin 26.1 7 2026-09-18 +85221 InChIKey FPTSLKCBYZXNAK-JHWHEROUSA-L Marvin 26.1 7 2026-09-18 +85222 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C41H76NO8P -2 Marvin 26.1 7 2026-09-18 +85222 InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-2/b19-17-,20-18-/t39-/m1/s1 C41H76NO8P -2 Marvin 26.1 7 2026-09-18 +85222 InChIKey UQJFAJZAVYKPEN-NYVOMTAGSA-L Marvin 26.1 7 2026-09-18 +85223 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H74NO8P -2 Marvin 26.1 7 2026-09-18 +85223 InChI InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1 C43H74NO8P -2 Marvin 26.1 7 2026-09-18 +85223 InChIKey BDNHSOIDIOSPIQ-ZRVIQYDLSA-L Marvin 26.1 7 2026-09-18 +85225 SMILE OC[C@@H](O)COP([O-])(=O)OCCNC([*])=O C6H12NO7P -1 Marvin 26.1 7 2026-09-18 +85226 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C21H42NO7P -2 Marvin 26.1 7 2026-09-18 +85226 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-2/t20-/m1/s1 C21H42NO7P -2 Marvin 26.1 7 2026-09-18 +85226 InChIKey FIXMIXZULLAMCB-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 +85227 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H46NO7P -2 Marvin 26.1 7 2026-09-18 +85227 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-2/t22-/m1/s1 C23H46NO7P -2 Marvin 26.1 7 2026-09-18 +85227 InChIKey GWPSWVKRTQYSAW-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 +85228 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H50NO7P -2 Marvin 26.1 7 2026-09-18 +85228 InChI InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/p-2/t24-/m1/s1 C25H50NO7P -2 Marvin 26.1 7 2026-09-18 +85228 InChIKey PWCYQOOJUCZCAO-XMMPIXPASA-L Marvin 26.1 7 2026-09-18 +85229 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H44NO7P -2 Marvin 26.1 7 2026-09-18 +85229 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b10-9-/t22-/m1/s1 C23H44NO7P -2 Marvin 26.1 7 2026-09-18 +85229 InChIKey VBNXVCGZJCGEKO-MZMPXXGTSA-L Marvin 26.1 7 2026-09-18 +85230 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H42NO7P -2 Marvin 26.1 7 2026-09-18 +85230 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-2/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H42NO7P -2 Marvin 26.1 7 2026-09-18 +85230 InChIKey PAGKVQGBMADPCS-XSQXPFHXSA-L Marvin 26.1 7 2026-09-18 +85231 SMILE CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O7P -2 Marvin 26.1 7 2026-09-18 +85231 InChI InChI=1S/C41H73O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,40H,3-10,12,14-16,21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,20-18-,24-22-,30-28-/t40-/m1/s1 C41H71O7P -2 Marvin 26.1 7 2026-09-18 +85231 InChIKey XXNDXYPDJRWJNS-WQOZCSOVSA-L Marvin 26.1 7 2026-09-18 +85232 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O C23H38O7 0 Marvin 26.1 7 2026-09-18 +85232 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 +85232 InChIKey AWSHXGOINMVSGP-LJAYCTNTSA-N Marvin 26.1 7 2026-09-18 +85236 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +85236 InChI InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +85236 InChIKey VHRUMKCAEVRUBK-GODQJPCRSA-M Marvin 26.1 7 2026-09-18 +85238 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O C23H34O5 0 Marvin 26.1 7 2026-09-18 +85238 InChI InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6+,21-13+/t19-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 +85238 InChIKey JGKIBUMNHSZUSL-SLDNAQRASA-N Marvin 26.1 7 2026-09-18 +85241 SMILE CCCCCCCC(=O)OCC(O)CO C11H22O4 0 Marvin 26.1 7 2026-09-18 +85241 InChI InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3 C11H22O4 0 Marvin 26.1 7 2026-09-18 +85241 InChIKey GHBFNMLVSPCDGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85250 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C27H42NO7P -2 Marvin 26.1 7 2026-09-18 +85250 InChI InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/p-2/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1 C27H42NO7P -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1 C30H61NO3 0 Marvin 26.1 7 2026-09-18 +85261 InChIKey UHWYQXNZIBLESO-URLMMPGGSA-N Marvin 26.1 7 2026-09-18 +85262 SMILE CCCCCCCCCCCCCC(O)=NCCO C16H33NO2 0 Marvin 26.1 7 2026-09-18 +85262 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19) C16H33NO2 0 Marvin 26.1 7 2026-09-18 +85262 InChIKey JHIXEZNTXMFXEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85263 SMILE CCCCCCCCCCCC(O)=NCCO C14H29NO2 0 Marvin 26.1 7 2026-09-18 +85263 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17) C14H29NO2 0 Marvin 26.1 7 2026-09-18 +85263 InChIKey QZXSMBBFBXPQHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85268 SMILE CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85268 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85268 InChIKey BSDNSNWHAZZYHM-KMYHARBQSA-I Marvin 26.1 7 2026-09-18 +85271 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-18 +85271 InChI InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/p-9/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-18 +85271 InChIKey FEIRMQZKCHCJCZ-OIPVZEHTSA-E Marvin 26.1 7 2026-09-18 +85275 SMILE CCC1=C(C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])[C@H](C)\C\4=C/C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +85275 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +85275 InChIKey XAVVMXGLKJSJDU-GQEYZBMCSA-K Marvin 26.1 7 2026-09-18 +85276 SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\C1=[NH+]\C(=C/c2[nH]c(C[C@H]3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 +85276 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,27-14-,29-15-/t19-,26-/m1/s1 C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 +85276 InChIKey CNEWLWMGPFUJPG-JCEXRVCVSA-L Marvin 26.1 7 2026-09-18 +85277 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C61H106NO9P -2 Marvin 26.1 7 2026-09-18 +85277 InChI InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/p-2/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1 C61H106NO9P -2 Marvin 26.1 7 2026-09-18 +85277 InChIKey WDNUSSOPDWPIPF-ANDZTLMQSA-L Marvin 26.1 7 2026-09-18 +85278 SMILE C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +85278 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +85278 InChIKey NVKAWKQGWWIWPM-QHDNXLQLSA-N Marvin 26.1 7 2026-09-18 +85279 SMILE C[C@H](SC[C@H]([NH2+][*])C([*])=O)[C@@H]1[C@@H](C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +85280 SMILE CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)[C@H](C)[C@H]3[C@H](C)SC[C@H]([NH2+][*])C([*])=O)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +85284 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCC\C=C/CCCCCCCC C38H73NO3 0 Marvin 26.1 7 2026-09-18 +85284 InChI InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,31,33,36-37,40-41H,3-16,19-30,32,34-35H2,1-2H3,(H,39,42)/b18-17-,33-31+/t36-,37+/m0/s1 C38H73NO3 0 Marvin 26.1 7 2026-09-18 +85284 InChIKey VJSANVIMIYPTLW-XXGFTFAKSA-N Marvin 26.1 7 2026-09-18 +85285 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCC\C=C/CCCCCCCC C38H75NO3 0 Marvin 26.1 7 2026-09-18 +85285 InChI InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,39,42)/b18-17-/t36-,37+/m0/s1 C38H75NO3 0 Marvin 26.1 7 2026-09-18 +85285 InChIKey PULBITQLTXYVQX-FMECKOKGSA-N Marvin 26.1 7 2026-09-18 +85286 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCC\C=C/CCCCCCCC C38H74NO4 -1 Marvin 26.1 7 2026-09-18 +85286 InChI InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,35-36,38,40-41,43H,3-16,19-34H2,1-2H3,(H,39,42)/p-1/b18-17-/t35-,36+,38-/m0/s1 C38H74NO4 -1 Marvin 26.1 7 2026-09-18 +85286 InChIKey UEUNBXJMEZPARB-AFKJKPLPSA-M Marvin 26.1 7 2026-09-18 +85288 SMILE CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(C[C@@H]3NC(=O)C(C)=C3[C@@H](C)SC[C@H]([NH2+][*])C([*])=O)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +85291 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C59H108NO9P -2 Marvin 26.1 7 2026-09-18 +85291 InChI InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-2/b28-25-,29-26-,30-27-/t56-/m1/s1 C59H108NO9P -2 Marvin 26.1 7 2026-09-18 +85291 InChIKey FKSBBLIERCUNPB-WTZXFCJFSA-L Marvin 26.1 7 2026-09-18 +85292 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C59H110NO9P -2 Marvin 26.1 7 2026-09-18 +85292 InChI InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-2/b29-26-,30-27-/t56-/m1/s1 C59H110NO9P -2 Marvin 26.1 7 2026-09-18 +85292 InChIKey GNAPJEPSPJZGSJ-WJOAKYJCSA-L Marvin 26.1 7 2026-09-18 +85293 SMILE CCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C55H102NO9P -2 Marvin 26.1 7 2026-09-18 +85293 InChI InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/b26-24-,27-25-/t52-/m1/s1 C55H102NO9P -2 Marvin 26.1 7 2026-09-18 +85293 InChIKey ODIMKKAAMGFUTD-FVKUMAIZSA-L Marvin 26.1 7 2026-09-18 +85294 SMILE CCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C53H98NO9P -2 Marvin 26.1 7 2026-09-18 +85294 InChI InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/p-2/b25-23-,26-24-/t50-/m1/s1 C53H98NO9P -2 Marvin 26.1 7 2026-09-18 +85294 InChIKey GPXQYXMZUPIJMH-XWGUCVLRSA-L Marvin 26.1 7 2026-09-18 +85295 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C49H90NO9P -2 Marvin 26.1 7 2026-09-18 +85295 InChI InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/p-2/b18-16-,23-22-/t46-/m1/s1 C49H90NO9P -2 Marvin 26.1 7 2026-09-18 +85295 InChIKey CRESRYICDIWDAA-WAKCMLBPSA-L Marvin 26.1 7 2026-09-18 +85296 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H86NO9P -2 Marvin 26.1 7 2026-09-18 +85296 InChI InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/p-2/b17-15-,22-21-/t44-/m1/s1 C47H86NO9P -2 Marvin 26.1 7 2026-09-18 +85296 InChIKey CWPRYKPQPOWVHW-CKEWFYKPSA-L Marvin 26.1 7 2026-09-18 +85297 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H82NO9P -2 Marvin 26.1 7 2026-09-18 +85297 InChI InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/p-2/b16-14-,21-20-/t42-/m1/s1 C45H82NO9P -2 Marvin 26.1 7 2026-09-18 +85297 InChIKey YJVXUQCRPJIOON-UXSLIEDSSA-L Marvin 26.1 7 2026-09-18 +85298 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78NO9P -2 Marvin 26.1 7 2026-09-18 +85298 InChI InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/p-2/b15-13-,20-19-/t40-/m1/s1 C43H78NO9P -2 Marvin 26.1 7 2026-09-18 +85298 InChIKey QJTZZBJSNNHONP-LYJZGNKWSA-L Marvin 26.1 7 2026-09-18 +85299 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCO C20H41NO2 0 Marvin 26.1 7 2026-09-18 +85299 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23) C20H41NO2 0 Marvin 26.1 7 2026-09-18 +85299 InChIKey OTGQIQQTPXJQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85301 SMILE CCCCCCCCCC(O)=NCCO C12H25NO2 0 Marvin 26.1 7 2026-09-18 +85301 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14/h14H,2-11H2,1H3,(H,13,15) C12H25NO2 0 Marvin 26.1 7 2026-09-18 +85301 InChIKey LMVSBYPDMNAXPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85302 SMILE CCCCCCCC(O)=NCCO C10H21NO2 0 Marvin 26.1 7 2026-09-18 +85302 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-10(13)11-8-9-12/h12H,2-9H2,1H3,(H,11,13) C10H21NO2 0 Marvin 26.1 7 2026-09-18 +85302 InChIKey GSILMNFJLONLCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85303 SMILE CCCCCC(O)=NCCO C8H17NO2 0 Marvin 26.1 7 2026-09-18 +85303 InChI InChI=1S/C8H17NO2/c1-2-3-4-5-8(11)9-6-7-10/h10H,2-7H2,1H3,(H,9,11) C8H17NO2 0 Marvin 26.1 7 2026-09-18 +85303 InChIKey HVVJCLNYMSTOMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85304 SMILE CCCC(O)=NCCO C6H13NO2 0 Marvin 26.1 7 2026-09-18 +85304 InChI InChI=1S/C6H13NO2/c1-2-3-6(9)7-4-5-8/h8H,2-5H2,1H3,(H,7,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 +85304 InChIKey ZWHVMTQUUANYQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85305 SMILE C[C@@H](SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1CC1=N\C(=C/c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +85306 SMILE CC[C@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +85306 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +85306 InChIKey AGPKZVBTJJNPAG-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 +85312 SMILE O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +85312 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +85312 InChIKey AEMOLEFTQBMNLQ-DTEWXJGMSA-M Marvin 26.1 7 2026-09-18 +85313 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +85313 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +85313 InChIKey AEMOLEFTQBMNLQ-QIUUJYRFSA-M Marvin 26.1 7 2026-09-18 +85316 SMILE CC[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +85316 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14-,17-,18-,19+,23-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +85316 InChIKey VUGZQVCBBBEZQE-XGVFZYDCSA-H Marvin 26.1 7 2026-09-18 +85317 SMILE O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +85317 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +85317 InChIKey XECPAIJNBXCOBO-LKELSTGYSA-M Marvin 26.1 7 2026-09-18 +85329 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +85329 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +85329 InChIKey DDWGQQADOIMFOI-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 +85334 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C55H102NO9P -2 Marvin 26.1 7 2026-09-18 +85334 InChI InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/b19-16-,26-25-/t52-/m1/s1 C55H102NO9P -2 Marvin 26.1 7 2026-09-18 +85334 InChIKey FYGZHQXBEOHSAS-WGAYFDSDSA-L Marvin 26.1 7 2026-09-18 +85335 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC C37H72NO8P -2 Marvin 26.1 7 2026-09-18 +85335 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/p-2/t35-/m1/s1 C37H72NO8P -2 Marvin 26.1 7 2026-09-18 +85335 InChIKey VXNFVSFEDKCAHO-PGUFJCEWSA-L Marvin 26.1 7 2026-09-18 +85336 SMILE O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +85336 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +85336 InChIKey XECPAIJNBXCOBO-MMPJQOAZSA-M Marvin 26.1 7 2026-09-18 +85338 SMILE CC[C@@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +85338 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +85338 InChIKey AGPKZVBTJJNPAG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 +85339 SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 +85342 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 +85342 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22-,23-,24+,25-/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 +85342 InChIKey QXHVLVSULWMTCV-DICZBTHZSA-I Marvin 26.1 7 2026-09-18 +85349 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C50H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85349 InChI InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/p-3/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1 C50H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85349 InChIKey MXWMCLVKMTUATQ-UMHKXKCNSA-K Marvin 26.1 7 2026-09-18 +85350 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85350 InChI InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45-,46-,47-/m1/s1 C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85350 InChIKey GMBXECXXNMMIAN-BVUIXUOUSA-K Marvin 26.1 7 2026-09-18 +85351 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C52H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85351 InChI InChI=1S/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-10,15-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49-,50-,51-/m1/s1 C52H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85351 InChIKey LTDVFLAQFCZSPM-VWUSBWSOSA-K Marvin 26.1 7 2026-09-18 +85352 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85352 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85352 InChIKey SNJNNEXFHIDAJU-MIHVACCRSA-K Marvin 26.1 7 2026-09-18 +85353 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC C48H84N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85353 InChI InChI=1S/C48H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h18,20,35-36,40-41,45-47,54-55H,3-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H84N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85353 InChIKey BZFPCBWCAKHOFP-ABELOIHJSA-K Marvin 26.1 7 2026-09-18 +85354 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C52H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85354 InChI InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49-,50-,51-/m1/s1 C52H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85354 InChIKey RNRRBCONAMXMKQ-KQXXVMTCSA-K Marvin 26.1 7 2026-09-18 +85355 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85355 InChI InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85355 InChIKey ZANLCKMSXQYNAA-YKWHDRSBSA-K Marvin 26.1 7 2026-09-18 +85356 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85356 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +85356 InChIKey WVVFFOKRFKIBHD-RFROFZNGSA-K Marvin 26.1 7 2026-09-18 +85375 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(C)O C20H38NO6P -2 Marvin 26.1 7 2026-09-18 +85375 InChI InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/b16-15+/t19-,20+/m0/s1 C20H38NO6P -2 Marvin 26.1 7 2026-09-18 +85375 InChIKey HWPZKJVGDYNEAW-QUDYQQOWSA-L Marvin 26.1 7 2026-09-18 +85376 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCC C26H50NO6P -2 Marvin 26.1 7 2026-09-18 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C28H43N8O18P3S -4 Marvin 26.1 7 2026-09-18 +85404 InChI InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O18P3S -4 Marvin 26.1 7 2026-09-18 +85404 InChIKey QNOIWONXQXNHSB-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 +85405 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +85405 InChI InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +85405 InChIKey YKDFVXJTYIVYPM-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 +85413 SMILE CC1=[NH+]C[C@H](O)[C@H](N1)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-18 +85413 InChI InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-18 +85413 InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +85414 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C([O-])=O)C[NH2+]2 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 +85414 InChI InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H5,15,17,19,20,21,22,23)/t9-/m0/s1 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 +85414 InChIKey OYKYVPYFECPRGH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +85415 SMILE CC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85415 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85415 InChIKey SKDDJNFRAZIJIG-KEOONSNPSA-I Marvin 26.1 7 2026-09-18 +85417 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +85417 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +85417 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-18 +85420 SMILE CC(C)N=C(O)CC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +85420 InChI InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +85420 InChIKey CABXGBMKSVRWOG-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +85421 SMILE C[C@@H](CO)N=C([O-])CC[C@H]([NH3+])C([O-])=O C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 +85421 InChI InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,6-/m0/s1 C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 +85421 InChIKey JJWXGBABENFUNJ-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +85422 SMILE C[C@H]([NH3+])CO C3H10NO 1 Marvin 26.1 7 2026-09-18 +85422 InChI InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1 C3H10NO 1 Marvin 26.1 7 2026-09-18 +85422 InChIKey BKMMTJMQCTUHRP-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +85426 SMILE N#CCCc1ccccc1 C9H9N 0 Marvin 26.1 7 2026-09-18 +85426 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 C9H9N 0 Marvin 26.1 7 2026-09-18 +85426 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85427 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC C51H96O6 0 Marvin 26.1 7 2026-09-18 +85427 InChI InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,48H,4-18,20-21,23-47H2,1-3H3/b22-19-/t48-/m0/s1 C51H96O6 0 Marvin 26.1 7 2026-09-18 +85427 InChIKey FEKLSEFRUGWUOS-DLOIZKPKSA-N Marvin 26.1 7 2026-09-18 +85428 SMILE O[C@H]1CCN([*])[C@@H]1C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +85430 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O C28H34NO9 1 Marvin 26.1 7 2026-09-18 +85430 InChI InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/p+1/t12-,16-,18-,19-,23+,27+,28+/m0/s1 C28H34NO9 1 Marvin 26.1 7 2026-09-18 +85430 InChIKey IWALHFMBCZSCRZ-SONOWFOZSA-O Marvin 26.1 7 2026-09-18 +85433 SMILE [NH3+][C@@H](CCC([O-])=NO)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +85433 InChI InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +85433 InChIKey YVGZXTQJQNXIAU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +85440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +85445 SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1 C10H11N5O6P -1 Marvin 26.1 7 2026-09-18 +85448 SMILE COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H13N5O6P -1 Marvin 26.1 7 2026-09-18 +85452 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C9H11N3O6P -1 Marvin 26.1 7 2026-09-18 +85454 SMILE CC1=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N=C1N C10H13N3O6P -1 Marvin 26.1 7 2026-09-18 +85468 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 +85468 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21+,22-,23-,24+,25+/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 +85468 InChIKey SNIQYSSXZJPPEL-LKTRINTESA-K Marvin 26.1 7 2026-09-18 +85471 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=NC12C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C2NC(=CC4=[NH+]C(=C3)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)C(CC([O-])=O)=C2CCC([O-])=O)=N1 C44H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +85471 InChI InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24,45H,5-14,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +85471 InChIKey ZBRLQAAXGLLNEL-AJSUAYSOSA-H Marvin 26.1 7 2026-09-18 +85474 SMILE CCCCCCCCCCCC(O)CC1=CC(O)=CC(=O)O1 C18H30O4 0 Marvin 26.1 7 2026-09-18 +85474 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-15,19-20H,2-12H2,1H3 C18H30O4 0 Marvin 26.1 7 2026-09-18 +85474 InChIKey ICCRUNGFVSMBMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85475 SMILE CCCCCCC(O)CCCCCCCCCCC1=CC(O)=CC(=O)O1 C22H38O4 0 Marvin 26.1 7 2026-09-18 +85475 InChI InChI=1S/C22H38O4/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21-17-20(24)18-22(25)26-21/h17-19,23-24H,2-16H2,1H3 C22H38O4 0 Marvin 26.1 7 2026-09-18 +85475 InChIKey FXHJVZHVWWRDAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85477 SMILE OCCCCCCCCCCCCCCCC1=CC(O)=CC(=O)O1 C20H34O4 0 Marvin 26.1 7 2026-09-18 +85477 InChI InChI=1S/C20H34O4/c21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-16-18(22)17-20(23)24-19/h16-17,21-22H,1-15H2 C20H34O4 0 Marvin 26.1 7 2026-09-18 +85477 InChIKey UWPPNOFBMOEQQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85479 SMILE OC1=CC(=O)OC(CCCCCCCC=C)=C1 C14H20O3 0 Marvin 26.1 7 2026-09-18 +85479 InChI InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h2,10-11,15H,1,3-9H2 C14H20O3 0 Marvin 26.1 7 2026-09-18 +85479 InChIKey XLSXODSZWDBYLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85481 SMILE OCCCCCCCCCCCCCCC1=CC(O)=CC(=O)O1 C19H32O4 0 Marvin 26.1 7 2026-09-18 +85481 InChI InChI=1S/C19H32O4/c20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15-17(21)16-19(22)23-18/h15-16,20-21H,1-14H2 C19H32O4 0 Marvin 26.1 7 2026-09-18 +85481 InChIKey XQYXHPDYWOHVHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85482 SMILE CCCCCCCCCCCCCCC(C)C1=CC(O)=CC(=O)O1 C21H36O3 0 Marvin 26.1 7 2026-09-18 +85482 InChI InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3 C21H36O3 0 Marvin 26.1 7 2026-09-18 +85482 InChIKey KUYGLUMCPODHIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85483 SMILE CCCCCCCCC(C)CC1=CC(O)=CC(=O)O1 C16H26O3 0 Marvin 26.1 7 2026-09-18 +85483 InChI InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-13(2)10-15-11-14(17)12-16(18)19-15/h11-13,17H,3-10H2,1-2H3 C16H26O3 0 Marvin 26.1 7 2026-09-18 +85483 InChIKey KVHQKDOXKYEICJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85484 SMILE CCCCCCC(C)CCCCCCCCCCC1=CC(O)=CC(=O)O1 C23H40O3 0 Marvin 26.1 7 2026-09-18 +85484 InChI 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Marvin 26.1 7 2026-09-18 +85493 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C[*] C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +85494 SMILE OC1=CC(=O)OC(CC(=O)CCCCCCCC=C)=C1 C16H22O4 0 Marvin 26.1 7 2026-09-18 +85494 InChI InChI=1S/C16H22O4/c1-2-3-4-5-6-7-8-9-13(17)10-15-11-14(18)12-16(19)20-15/h2,11-12,18H,1,3-10H2 C16H22O4 0 Marvin 26.1 7 2026-09-18 +85494 InChIKey YMYRTIQKNKALOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85495 SMILE OCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C21H34O5 0 Marvin 26.1 7 2026-09-18 +85495 InChI InChI=1S/C21H34O5/c22-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(23)15-20-16-19(24)17-21(25)26-20/h16-17,22,24H,1-15H2 C21H34O5 0 Marvin 26.1 7 2026-09-18 +85495 InChIKey OUZOXXPHNGORMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85496 SMILE CCCCCCCCCCCCCCC(C)C(=O)CC1=CC(O)=CC(=O)O1 C23H38O4 0 Marvin 26.1 7 2026-09-18 +85496 InChI InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3 C23H38O4 0 Marvin 26.1 7 2026-09-18 +85496 InChIKey WBZAEPOSDJKROT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85497 SMILE CCCCCCCCC(C)CC(=O)CC1=CC(O)=CC(=O)O1 C18H28O4 0 Marvin 26.1 7 2026-09-18 +85497 InChI InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3 C18H28O4 0 Marvin 26.1 7 2026-09-18 +85497 InChIKey AGPYWZSEQMBMKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85498 SMILE CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C25H42O4 0 Marvin 26.1 7 2026-09-18 +85498 InChI InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3 C25H42O4 0 Marvin 26.1 7 2026-09-18 +85498 InChIKey GYNSQXCBPSRCAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +85499 SMILE CC(C)CCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C20H32O4 0 Marvin 26.1 7 2026-09-18 +85499 InChI 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InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +85549 InChIKey SNMVJSSWZSJOGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 +85550 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +85550 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +85550 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M Marvin 26.1 7 2026-09-18 +85551 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 +85551 InChI InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 +85551 InChIKey OZESBBVMFLIODA-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 +85553 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 +85553 InChI InChI=1S/C22H30O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 +85553 InChIKey HBUZRBRDIKABSC-MPITXTFFSA-M Marvin 26.1 7 2026-09-18 +85575 SMILE Cc1ccc(O)cc1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +85575 InChI InChI=1S/C19H26O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,18,20,22H,4,6-10H2,1-2H3/t15?,16-,18?,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +85575 InChIKey KNUPPCXYOSQLJL-JZRYZNKLSA-N Marvin 26.1 7 2026-09-18 +85576 SMILE Cc1ccc(O)c(O)c1CCC1[C@@H]2CCC(O)[C@@]2(C)CCC1=O C19H26O4 0 Marvin 26.1 7 2026-09-18 +85576 InChI InChI=1S/C19H26O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,17,21-23H,4-6,8-10H2,1-2H3/t13?,14-,17?,19-/m0/s1 C19H26O4 0 Marvin 26.1 7 2026-09-18 +85576 InChIKey XRMKFJVUFYGENU-AYSYYIBYSA-N Marvin 26.1 7 2026-09-18 +85586 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-18 +85586 InChI InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-18 +85586 InChIKey QUBUTNSZZFICHL-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 +85602 SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 +85603 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CN1C=[N+]=C2N(C=NC2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C30H46N5O4 1 Marvin 26.1 7 2026-09-18 +85603 InChI InChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1 C30H46N5O4 1 Marvin 26.1 7 2026-09-18 +85603 InChIKey QPSHCYXDFVVWPO-WAHYGVONSA-O Marvin 26.1 7 2026-09-18 +85606 SMILE CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +85606 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +85606 InChIKey JQZPXWYLEQDBGH-INEUFUBQSA-L Marvin 26.1 7 2026-09-18 +85621 SMILE [*]N[C@@H](C=O)C([*])=O C3H3NO2 0 Marvin 26.1 7 2026-09-18 +85635 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +85635 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +85635 InChIKey ATRNZOYKSNPPBF-CYBMUJFWSA-M Marvin 26.1 7 2026-09-18 +85636 SMILE CCCCCCCCCCCC[C@@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +85636 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +85636 InChIKey JYZJYKOZGGEXSX-CYBMUJFWSA-M Marvin 26.1 7 2026-09-18 +85637 SMILE CCCCCCCCCCCC[C@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +85637 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +85637 InChIKey JYZJYKOZGGEXSX-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +85638 SMILE OC(=O)C[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +85640 SMILE CCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85640 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85640 InChIKey CSCVMTFVEARIET-IJKSGAABSA-I Marvin 26.1 7 2026-09-18 +85643 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O C18H21N4O16P2 -2 Marvin 26.1 7 2026-09-18 +85644 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=O)NC1=O C9H9N2O10P2 -2 Marvin 26.1 7 2026-09-18 +85650 SMILE CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85650 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-50H,4-6,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b8-7-,10-9+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85650 InChIKey DPUUFYYTSHLORL-WXGQEAQZSA-I Marvin 26.1 7 2026-09-18 +85651 SMILE CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85651 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,15-16,26-28,32-34,38,49-50H,4-8,11-14,17-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,16-15-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85651 InChIKey VTJGGNDOWCBWNL-KYUZCJPVSA-I Marvin 26.1 7 2026-09-18 +85652 SMILE CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85652 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85652 InChIKey CCXRORMFBWAKRG-ZUEKQOMQSA-I Marvin 26.1 7 2026-09-18 +85655 SMILE CCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85655 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85655 InChIKey VCVDAYMNOMYZHZ-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 +85674 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 +85674 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 +85674 InChIKey CNWPIIOQKZNXBB-VCVMUKOKSA-M Marvin 26.1 7 2026-09-18 +85676 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccccc1 C30H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85676 InChI InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85676 InChIKey HYSDRCZPYSOWME-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +85679 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H80NO8P 0 Marvin 26.1 7 2026-09-18 +85679 InChI InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1 C42H80NO8P 0 Marvin 26.1 7 2026-09-18 +85679 InChIKey LPXFOQGBESUDAX-NLEYBKGJSA-N Marvin 26.1 7 2026-09-18 +85680 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H82NO8P 0 Marvin 26.1 7 2026-09-18 +85680 InChI InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1 C43H82NO8P 0 Marvin 26.1 7 2026-09-18 +85680 InChIKey XHPZRQBHFOVLEJ-UNUIOPIBSA-N Marvin 26.1 7 2026-09-18 +85778 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +85778 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +85778 InChIKey CZDKQKOAHAICSF-JSAMMMMSSA-N Marvin 26.1 7 2026-09-18 +85779 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +85779 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)18-9-10-19-24-20(11-13-26(18,19)4)27(5)14-12-22(28)25(30)21(27)15-23(24)29/h15-20,22-25,28-30H,6-14H2,1-5H3/t17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +85779 InChIKey NEITZYUKMAAGFE-DNPWHXEXSA-N Marvin 26.1 7 2026-09-18 +85785 SMILE Nc1c(Cl)cccc1-c1cc[nH]c1 C10H9ClN2 0 Marvin 26.1 7 2026-09-18 +85785 InChI InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 C10H9ClN2 0 Marvin 26.1 7 2026-09-18 +85785 InChIKey VLWKKIHFPGKVHZ-UHFFFAOYSA-N Marvin 26.1 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C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C51H84O22 0 Marvin 26.1 7 2026-09-18 +8588 InChI InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 C51H84O22 0 Marvin 26.1 7 2026-09-18 +8588 InChIKey LVTJOONKWUXEFR-UEZXSUPNSA-N Marvin 26.1 7 2026-09-18 +85895 SMILE CC1=NC=C(CN=C[O-])C(=[NH2+])[N-]1 C7H9N4O -1 Marvin 26.1 7 2026-09-18 +85895 InChI 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CCCCCCCCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +85926 SMILE C\C=C/CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85926 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b5-4-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85926 InChIKey HIHIIKWURVKNRP-CTCHSOFBSA-I Marvin 26.1 7 2026-09-18 +85927 SMILE C\C=C\CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85927 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b5-4+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +85927 InChIKey HIHIIKWURVKNRP-JVUDVJARSA-I Marvin 26.1 7 2026-09-18 +85936 SMILE [NH3+]C1(Cc2ccc(O)cc2)C([O-])=NC([O-])=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 +85936 InChI InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p-1/t10-,11+,12-,16?/m0/s1 C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 +85936 InChIKey XETIGMNRSOUDLK-USDBNLMRSA-M Marvin 26.1 7 2026-09-18 +85951 SMILE CCCCCCCCC\C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4 0 Marvin 26.1 7 2026-09-18 +85953 SMILE CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 +85958 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O17P3 -1 Marvin 26.1 7 2026-09-18 +85959 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@@H](O[*])[C@H]1OC C23H30N10O17P3 -2 Marvin 26.1 7 2026-09-18 +85985 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-18 +85985 InChI InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-18 +85985 InChIKey IZZNRKJLBIYBJN-HXUQBWEZSA-K Marvin 26.1 7 2026-09-18 +85986 SMILE OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-18 +85986 InChI InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-18 +85986 InChIKey NNLZBVFSCVTSLA-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 +85987 SMILE OC[C@@H](O)[C@H]1O[C@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 +85987 InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 +85987 InChIKey YWWJKULNWGRYAS-UOVSKDHASA-K Marvin 26.1 7 2026-09-18 +86013 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +86013 InChI InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16?,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +86013 InChIKey ZOIPFFUVGMVQGE-GBMNOFRWSA-N Marvin 26.1 7 2026-09-18 +86014 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +86014 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +86014 InChIKey MUOUYOUSQGFFIP-GDRSPGQTSA-I Marvin 26.1 7 2026-09-18 +86016 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 +86016 InChI InChI=1S/C20H30N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H6-,21,23,24,25,26,28,29,33,34,35,36,37)/q-1/p-3/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 +86016 InChIKey RXLKXKIAKHYQBJ-ZSSIDFSASA-K Marvin 26.1 7 2026-09-18 +86018 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86018 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86018 InChIKey DKELDRAQTZYGEK-IOUXELQFSA-I Marvin 26.1 7 2026-09-18 +86019 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOS 1 Marvin 26.1 7 2026-09-18 +86020 SMILE CC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86020 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86020 InChIKey UCGYLLKGKGOQIG-ALDOYEBZSA-I Marvin 26.1 7 2026-09-18 +86021 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C23H38NOS 1 Marvin 26.1 7 2026-09-18 +86028 SMILE C[C@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 +86028 InChI InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 +86028 InChIKey UDFHRLPTSACVPG-NSEVOGSXSA-I Marvin 26.1 7 2026-09-18 +86037 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86037 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,11,23-25,27-32,36-38,42,53,56-57H,8-10,12-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86037 InChIKey RHXDIMAKWNDUBA-FIKMKWAUSA-I Marvin 26.1 7 2026-09-18 +86040 SMILE CCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86040 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17?,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86040 InChIKey ATVGTMKWKDUCMS-UGRYODIPSA-I Marvin 26.1 7 2026-09-18 +86041 SMILE CCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86041 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86041 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 +86042 SMILE CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86042 InChI InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t25?,27-,30-,31-,32+,36-/m1/s1 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86042 InChIKey WUWKXNAGPVGNAF-PDKNGGRYSA-I Marvin 26.1 7 2026-09-18 +86044 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86044 InChI InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86044 InChIKey MQACSUXWIYYZAK-UTNXWDCOSA-I Marvin 26.1 7 2026-09-18 +86046 SMILE OCCCCCCCCCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +86046 InChI InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +86046 InChIKey VLHZUYUOEGBBJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +86048 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9P 0 Marvin 26.1 7 2026-09-18 +86055 SMILE CCCCCC(=O)OCC C8H16O2 0 Marvin 26.1 7 2026-09-18 +86055 InChI InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 +86055 InChIKey SHZIWNPUGXLXDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +86062 SMILE CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1 C20H30 0 Marvin 26.1 7 2026-09-18 +86062 InChI InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 C20H30 0 Marvin 26.1 7 2026-09-18 +86062 InChIKey QUUCYKKMFLJLFS-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +86074 SMILE C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +86074 InChI InChI=1S/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +86074 InChIKey OFNJCHBCBBSWHW-XVYZBDJZSA-N Marvin 26.1 7 2026-09-18 +86087 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +86087 InChI InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +86087 InChIKey IWXJGKGAPXGSCN-GCUSXLOISA-N Marvin 26.1 7 2026-09-18 +86089 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-18 +86089 InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-18 +86089 InChIKey MZWGYEJOZNRLQE-KXQOOQHDSA-N Marvin 26.1 7 2026-09-18 +86094 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H76NO8P 0 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InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,27,29,40H,6-13,15,17-18,21,24-26,28,30-39H2,1-5H3/b16-14-,20-19-,23-22-,29-27-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-18 +86102 InChIKey SRQSAJRUMDQMMS-NLDJLLEISA-N Marvin 26.1 7 2026-09-18 +86110 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +86113 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +86113 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,17-22,24-25,28-30H,5-8,10-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +86113 InChIKey IDLRVFXWSUWMHI-KUYJPBLDSA-N Marvin 26.1 7 2026-09-18 +86115 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InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86120 InChIKey LFNOUYUFXGXNNP-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 +86121 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC C44H82NO8P 0 Marvin 26.1 7 2026-09-18 +86121 InChI InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,42H,6-13,15,17-19,22,24,26-41H2,1-5H3/b16-14-,21-20-,25-23-/t42-/m1/s1 C44H82NO8P 0 Marvin 26.1 7 2026-09-18 +86121 InChIKey SRIGHEHXEGELQJ-YYQUKWHJSA-N Marvin 26.1 7 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CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H82NO7P 0 Marvin 26.1 7 2026-09-18 +86232 InChI InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34,37,41H,6-19,21,23-33,35-36,38-40H2,1-5H3/b22-20-,37-34-/t41-/m1/s1 C42H82NO7P 0 Marvin 26.1 7 2026-09-18 +86232 InChIKey CRBBMHQTIAELIS-KQBBALDBSA-N Marvin 26.1 7 2026-09-18 +86234 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +86234 InChI 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CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 +86236 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 +86236 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-18 +86258 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)N1C=CC([O-])=NC1=O C9H9N2O6 -1 Marvin 26.1 7 2026-09-18 +86258 InChI InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H9N2O6 -1 Marvin 26.1 7 2026-09-18 +86258 InChIKey FCMSQGXJQIDTCO-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +86265 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C[*] C20H40NO3 0 Marvin 26.1 7 2026-09-18 +86266 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[*] C20H40NO4 0 Marvin 26.1 7 2026-09-18 +86274 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[*] C20H40NO5 0 Marvin 26.1 7 2026-09-18 +86275 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C[*] C20H40NO4 0 Marvin 26.1 7 2026-09-18 +86294 SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H32NO3 0 Marvin 26.1 7 2026-09-18 +86298 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +86299 SMILE 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C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C28H44O3 0 Marvin 26.1 7 2026-09-18 +86320 InChI InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1 C28H44O3 0 Marvin 26.1 7 2026-09-18 +86320 InChIKey ZGLHBRQAEXKACO-XJRQOBMKSA-N Marvin 26.1 7 2026-09-18 +86339 SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +86340 SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +86377 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +86377 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +86377 InChIKey NVKAWKQGWWIWPM-BNFYIPGJSA-N Marvin 26.1 7 2026-09-18 +86381 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O4 0 Marvin 26.1 7 2026-09-18 +86381 InChI InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1 C21H32O4 0 Marvin 26.1 7 2026-09-18 +86381 InChIKey CTTOFMJLOGMZRN-BBWLNIHDSA-N Marvin 26.1 7 2026-09-18 +86384 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O3 0 Marvin 26.1 7 2026-09-18 +86384 InChI InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +86384 InChIKey USPYDUPOCUYHQL-VEVMSBRDSA-N Marvin 26.1 7 2026-09-18 +86386 SMILE [O-]C(=O)CCS C3H5O2S -1 Marvin 26.1 7 2026-09-18 +86386 InChI InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 +86386 InChIKey DKIDEFUBRARXTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +86389 SMILE C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O C21H30O5 0 Marvin 26.1 7 2026-09-18 +86389 InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +86389 InChIKey IIBOWSHDTFRYKU-HLQMJBJHSA-N Marvin 26.1 7 2026-09-18 +86399 SMILE C[C@@H]1C[C@@H](O)CC(C)(C)C1=O C9H16O2 0 Marvin 26.1 7 2026-09-18 +86399 InChI InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C9H16O2 0 Marvin 26.1 7 2026-09-18 +86399 InChIKey CSPVUHYZUZZRGF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 +86400 SMILE C[C@@H]1CC(=O)CC(C)(C)C1=O C9H14O2 0 Marvin 26.1 7 2026-09-18 +86400 InChI InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1 C9H14O2 0 Marvin 26.1 7 2026-09-18 +86400 InChIKey HVHHZSFNAYSPSA-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +86401 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-18 +86401 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-18 +86401 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +86412 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86412 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86412 InChIKey VVQGMUPGBRZRFY-ABDXREKHSA-I Marvin 26.1 7 2026-09-18 +86414 SMILE C[C@H](CCC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86414 InChI InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +86414 InChIKey GPXOWXUADRQDFI-MVJCTYHBSA-I Marvin 26.1 7 2026-09-18 +86435 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +86435 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +86435 InChIKey DMJCKNFAONBFQI-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +86458 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +86458 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +86458 InChIKey AESBJQJIAHTCHE-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +86460 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OC(=O)CCCC[C@@H]1CCSS1)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C18H24N5O9PS2 -2 Marvin 26.1 7 2026-09-18 +86460 InChI InChI=1S/C18H25N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H3-,19,21,22,27,28,29)/q-1/p-1/t9-,10-,13-,14-,17-/m1/s1 C18H24N5O9PS2 -2 Marvin 26.1 7 2026-09-18 +86460 InChIKey CCNPAVDFBKOGSV-GDHWZLSQSA-M Marvin 26.1 7 2026-09-18 +86464 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +86500 SMILE CCCCCCCCCCCCCC([O-])=NCC([O-])=O C16H29NO3 -2 Marvin 26.1 7 2026-09-18 +86500 InChI InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)/p-2 C16H29NO3 -2 Marvin 26.1 7 2026-09-18 +86500 InChIKey DYUGTPXLDJQBRB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +86520 SMILE CCCCCCCCCCCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86520 InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t24-,25-,28-,29-,30+,34-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86520 InChIKey KJEFZXSIQKASDI-MOTPQXBDSA-I Marvin 26.1 7 2026-09-18 +86521 SMILE CCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86521 InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t24-,25+,28+,29+,30-,34+/m0/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86521 InChIKey KJEFZXSIQKASDI-YFHVBOCQSA-I Marvin 26.1 7 2026-09-18 +86559 SMILE CC(=O)Oc1ccc(C=O)cc1 C9H8O3 0 Marvin 26.1 7 2026-09-18 +86559 InChI InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3 C9H8O3 0 Marvin 26.1 7 2026-09-18 +86559 InChIKey SEVSMVUOKAMPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +86570 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 +86570 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 +86570 InChIKey QYIXCDOBOSTCEI-QCYZZNICSA-N Marvin 26.1 7 2026-09-18 +86963 SMILE COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1 C18H22O6 0 Marvin 26.1 7 2026-09-18 +86963 InChI InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3 C18H22O6 0 Marvin 26.1 7 2026-09-18 +86963 InChIKey IEWUCQVFAWBYOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +86982 SMILE CC(C)CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86982 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86982 InChIKey GPXWBKWDXPBLKS-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 +86983 SMILE CC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86983 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18-,19+,22+,23+,24-,28+/m0/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +86983 InChIKey GPXWBKWDXPBLKS-WDMCVEARSA-I Marvin 26.1 7 2026-09-18 +86994 SMILE [O-]C(=O)OP([O-])([O-])=O CO6P -3 Marvin 26.1 7 2026-09-18 +86994 InChI InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO6P -3 Marvin 26.1 7 2026-09-18 +86994 InChIKey LQQCGEGRINLHDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +86999 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H36O5 0 Marvin 26.1 7 2026-09-18 +87000 SMILE CCCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 +87002 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 +87003 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 +87007 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H40O5 0 Marvin 26.1 7 2026-09-18 +87008 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H38O5 0 Marvin 26.1 7 2026-09-18 +87010 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H36O5 0 Marvin 26.1 7 2026-09-18 +87017 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 +87023 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 +87024 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H32O5 0 Marvin 26.1 7 2026-09-18 +87033 SMILE CCCCCCCCC\C(C)=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C20H36NO3 0 Marvin 26.1 7 2026-09-18 +87044 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H50O 0 Marvin 26.1 7 2026-09-18 +87044 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +87044 InChIKey FYHRVINOXYETMN-QGBOJXOESA-N Marvin 26.1 7 2026-09-18 +87045 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 +87045 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +87045 InChIKey UVSRXDFMOZKKGE-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 +87046 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +87046 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +87046 InChIKey WWTBBRMTEFBUND-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 +87047 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-18 +87047 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 +87047 InChIKey GLCDBDRQLZKKOJ-LJAIZBFVSA-M Marvin 26.1 7 2026-09-18 +87048 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-18 +87048 InChI InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-6/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-18 +87048 InChIKey VOXDTCSXQHOYKC-XGEOUJBZSA-H Marvin 26.1 7 2026-09-18 +87049 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-18 +87049 InChI InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-6/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1 C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-18 +87049 InChIKey AAVXLHPJFCDXQA-HWRCWJQOSA-H Marvin 26.1 7 2026-09-18 +87050 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +87050 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +87050 InChIKey SDZUXFFGOQZLPK-SINUOACOSA-N Marvin 26.1 7 2026-09-18 +87051 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H48O 0 Marvin 26.1 7 2026-09-18 +87051 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +87051 InChIKey SCEZIHJVTBQOLS-YIJYGBTNSA-N Marvin 26.1 7 2026-09-18 +87053 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C28H48O2 0 Marvin 26.1 7 2026-09-18 +87053 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +87053 InChIKey UPEGTKGKNWDIAN-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 +87054 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C28H46O2 0 Marvin 26.1 7 2026-09-18 +87054 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +87054 InChIKey MHYWFGFPMGLYBL-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 +87055 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 +87055 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 +87055 InChIKey RODBXVVNKJCWQR-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 +87056 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3 C27H44O 0 Marvin 26.1 7 2026-09-18 +87056 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +87056 InChIKey RZSXSHNNQBIPTL-ZSBATXSLSA-N Marvin 26.1 7 2026-09-18 +87058 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 +87058 InChI InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-4/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1 C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 +87058 InChIKey KQPSNVBCBKBYRA-MVRMDACESA-J Marvin 26.1 7 2026-09-18 +87075 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7 1 Marvin 26.1 7 2026-09-18 +87079 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H]1NC(C)=O C19H32N3O12 1 Marvin 26.1 7 2026-09-18 +87080 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C20H34N3O12 1 Marvin 26.1 7 2026-09-18 +87082 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +87089 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +87089 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +87089 InChIKey PLJAVYDLNJODGD-NZJLWHDDSA-L Marvin 26.1 7 2026-09-18 +87090 SMILE O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H11O8 -1 Marvin 26.1 7 2026-09-18 +87090 InChI InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H11O8 -1 Marvin 26.1 7 2026-09-18 +87090 InChIKey RSSDMTJWCNYGHQ-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 +87091 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-18 +87091 InChI InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-18 +87091 InChIKey GOPKKCUKKPELKY-HXUQBWEZSA-N Marvin 26.1 7 2026-09-18 +87095 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +87095 InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +87095 InChIKey FOCHAVFXCSYXDE-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 +87096 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 +87096 InChI InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-4/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1 C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 +87096 InChIKey DLIPKPGPWQYBIG-QCNFZHBJSA-J Marvin 26.1 7 2026-09-18 +87097 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +87097 InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +87097 InChIKey GDGXJLFOMOVLDI-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 +87107 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 +87107 InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 +87107 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-F Marvin 26.1 7 2026-09-18 +87109 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 +87109 InChI InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9+/t15-,17+/m1/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 +87109 InChIKey NOBXVLJGTXXXFP-JFYQMXRCSA-M Marvin 26.1 7 2026-09-18 +87119 SMILE CC(C)C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87119 InChI InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87119 InChIKey CFNPCSNXESBNGR-LYALRYAQSA-I Marvin 26.1 7 2026-09-18 +87120 SMILE CC(C)C=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87120 InChI InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87120 InChIKey GJLUGLKKLPHWPU-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +87121 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H72O2 0 Marvin 26.1 7 2026-09-18 +87121 InChI InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H72O2 0 Marvin 26.1 7 2026-09-18 +87121 InChIKey YSNDIOZFQNZVGY-SOGLEDDYSA-N Marvin 26.1 7 2026-09-18 +87122 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O C50H74O3 0 Marvin 26.1 7 2026-09-18 +87122 InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 C50H74O3 0 Marvin 26.1 7 2026-09-18 +87122 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N Marvin 26.1 7 2026-09-18 +87123 SMILE O[C@H]1COC(=O)C1=C C5H6O3 0 Marvin 26.1 7 2026-09-18 +87123 InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m0/s1 C5H6O3 0 Marvin 26.1 7 2026-09-18 +87123 InChIKey BFLSLERVRLOFCX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +87124 SMILE OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-18 +87124 InChI InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-18 +87124 InChIKey FMHJNIRDGYFPEC-CHICSPHLSA-N Marvin 26.1 7 2026-09-18 +87125 SMILE O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-18 +87125 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-18 +87125 InChIKey WBHJALJLPRKCBI-BNHYGAARSA-L Marvin 26.1 7 2026-09-18 +87131 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[C@H]([NH3+])C([O-])=O C20H35N4O11PS 0 Marvin 26.1 7 2026-09-18 +87133 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +87133 InChI InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +87133 InChIKey DKVRNHPCAOHRSI-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +87136 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +87136 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +87136 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-18 +87137 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)c(O)c1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +87137 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +87137 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +87161 SMILE CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H74O2 0 Marvin 26.1 7 2026-09-18 +87161 InChI InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H74O2 0 Marvin 26.1 7 2026-09-18 +87161 InChIKey DBVNNKGZPLOLDX-VFYNWLBVSA-N Marvin 26.1 7 2026-09-18 +87162 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O C45H64O 0 Marvin 26.1 7 2026-09-18 +87162 InChI InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H64O 0 Marvin 26.1 7 2026-09-18 +87162 InChIKey KMABSCJZIWNFFA-MBGUUZMHSA-N Marvin 26.1 7 2026-09-18 +87163 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CC[C@H](CC=C(C)C)C(C)(C)O C45H66O 0 Marvin 26.1 7 2026-09-18 +87163 InChI InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H66O 0 Marvin 26.1 7 2026-09-18 +87163 InChIKey DBNMXBPBTSCRMV-DHRLHYKWSA-N Marvin 26.1 7 2026-09-18 +87164 SMILE C[NH+]1CCC=C1c1ccc(O)nc1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +87164 InChI InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +87164 InChIKey LWGKCPAYDQWMMS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +87169 SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO4S2 0 Marvin 26.1 7 2026-09-18 +87170 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=S C9H10N2O7PS -1 Marvin 26.1 7 2026-09-18 +87171 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CCS([O-])(=O)=O)C(=O)NC1=S C12H17N3O10PS2 -1 Marvin 26.1 7 2026-09-18 +87172 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CCS([O-])(=O)=O)C(=O)NC1=O C12H17N3O11PS -1 Marvin 26.1 7 2026-09-18 +87215 SMILE [*]C(=O)[C@@H]1CCC(=O)N1 C5H6NO2 0 Marvin 26.1 7 2026-09-18 +87287 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 +87287 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +87287 InChIKey GFGANDKVOKQAGH-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 +87289 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +87289 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +87289 InChIKey LEUVIESGHNFBEK-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 +87305 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +87305 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +87305 InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-18 +87331 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +87331 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +87331 InChIKey OKJCFMUGMSVJBG-MISPCMORSA-N Marvin 26.1 7 2026-09-18 +87333 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H28O2 0 Marvin 26.1 7 2026-09-18 +87333 InChI InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13+,14-,15-,16+,17+,18+/m1/s1 C18H28O2 0 Marvin 26.1 7 2026-09-18 +87333 InChIKey RHVBIEJVJWNXBU-XZVKZCCLSA-N Marvin 26.1 7 2026-09-18 +87356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +87356 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +87356 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-18 +87362 SMILE CCCCCOC(C)=O C7H14O2 0 Marvin 26.1 7 2026-09-18 +87362 InChI InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 C7H14O2 0 Marvin 26.1 7 2026-09-18 +87362 InChIKey PGMYKACGEOXYJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87373 SMILE CCCCCOC(=O)CC C8H16O2 0 Marvin 26.1 7 2026-09-18 +87373 InChI InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 +87373 InChIKey TWSRVQVEYJNFKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87391 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C22H41NO3 -2 Marvin 26.1 7 2026-09-18 +87391 InChI InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)/p-2 C22H41NO3 -2 Marvin 26.1 7 2026-09-18 +87391 InChIKey MUNNIYAZGQGMQR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +87393 SMILE CCCCCCO C6H14O 0 Marvin 26.1 7 2026-09-18 +87393 InChI InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 C6H14O 0 Marvin 26.1 7 2026-09-18 +87393 InChIKey ZSIAUFGUXNUGDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87395 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 +87395 InChI InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 +87395 InChIKey JGIYYEHLYUOKSD-FQKVRLMOSA-N Marvin 26.1 7 2026-09-18 +87410 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C24H45NO3 -2 Marvin 26.1 7 2026-09-18 +87410 InChI InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)/p-2 C24H45NO3 -2 Marvin 26.1 7 2026-09-18 +87410 InChIKey YQPHTLSGFSVOOM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +87414 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C28H53NO3 -2 Marvin 26.1 7 2026-09-18 +87414 InChI InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)/p-2 C28H53NO3 -2 Marvin 26.1 7 2026-09-18 +87414 InChIKey YIUHXZHKDQGNOC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +87429 SMILE CCCCOC(=O)CCC C8H16O2 0 Marvin 26.1 7 2026-09-18 +87429 InChI InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 +87429 InChIKey XUPYJHCZDLZNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87434 SMILE CCCCCCC(C)=O C8H16O 0 Marvin 26.1 7 2026-09-18 +87434 InChI InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-18 +87434 InChIKey ZPVFWPFBNIEHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87435 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +87435 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6-,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 +87435 InChIKey SHGAZHPCJJPHSC-JPXMXQIXSA-M Marvin 26.1 7 2026-09-18 +87438 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87438 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87438 InChIKey MHVCMYOMCROIEL-FYYKUXHTSA-I Marvin 26.1 7 2026-09-18 +87467 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)N=C([O-])C3N3CCC(C)(C)c(c1C)c23 C22H28N4O9P -3 Marvin 26.1 7 2026-09-18 +87467 InChI InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-3/t13-,14+,17?,18-/m0/s1 C22H28N4O9P -3 Marvin 26.1 7 2026-09-18 +87467 InChIKey LPYXQZQRAPEQHK-YWGCOLQPSA-K Marvin 26.1 7 2026-09-18 +87474 SMILE CC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87474 InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87474 InChIKey AIYBLGFBHQLGMH-XGVFZYDCSA-I Marvin 26.1 7 2026-09-18 +87476 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +87476 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +87476 InChIKey KVJVJJWIEXCECB-OICBIKJFSA-N Marvin 26.1 7 2026-09-18 +87487 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +87488 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +87490 SMILE CCCCCCCC(=O)OCCCCCC C14H28O2 0 Marvin 26.1 7 2026-09-18 +87490 InChI InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 C14H28O2 0 Marvin 26.1 7 2026-09-18 +87490 InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87491 SMILE [O-]C(=O)C[C@H](\C=C\C(=O)C([O-])=O)C([O-])=O C8H5O7 -3 Marvin 26.1 7 2026-09-18 +87491 InChI InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+/t4-/m0/s1 C8H5O7 -3 Marvin 26.1 7 2026-09-18 +87491 InChIKey WHGVLEMQINVDLH-QPHDTYRISA-K Marvin 26.1 7 2026-09-18 +87495 SMILE CCCCCCCCOC(C)=O C10H20O2 0 Marvin 26.1 7 2026-09-18 +87495 InChI InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-18 +87495 InChIKey YLYBTZIQSIBWLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87499 SMILE CCCCCCCCCCCO C11H24O 0 Marvin 26.1 7 2026-09-18 +87499 InChI InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 C11H24O 0 Marvin 26.1 7 2026-09-18 +87499 InChIKey KJIOQYGWTQBHNH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87504 SMILE O\C(=C/C=C\CC([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 +87504 InChI InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C7H6O5 -2 Marvin 26.1 7 2026-09-18 +87504 InChIKey ZBCBETMBSDTINL-NWJCXACMSA-L Marvin 26.1 7 2026-09-18 +87507 SMILE [O-]C(=O)C\C=C/CC(=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 +87507 InChI InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1- C7H6O5 -2 Marvin 26.1 7 2026-09-18 +87507 InChIKey ICGKEQXHPZUYSF-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +87510 SMILE CCCCCCOC(C)=O C8H16O2 0 Marvin 26.1 7 2026-09-18 +87510 InChI InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 +87510 InChIKey AOGQPLXWSUTHQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87522 SMILE O[C@@H](CCC([O-])=O)CC(=O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 +87522 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/t4-/m0/s1 C7H8O6 -2 Marvin 26.1 7 2026-09-18 +87522 InChIKey HNOAJOYERZTSNK-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +87538 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1C[C@@H](O)C2=O C19H27O6S -1 Marvin 26.1 7 2026-09-18 +87538 InChI InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C19H27O6S -1 Marvin 26.1 7 2026-09-18 +87538 InChIKey ALBNSVAJDFJRKQ-DNKQKWOHSA-M Marvin 26.1 7 2026-09-18 +87559 SMILE CCCCCCOC(=O)CCC C10H20O2 0 Marvin 26.1 7 2026-09-18 +87559 InChI InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-18 +87559 InChIKey XAPCMTMQBXLDBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87571 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +87571 InChI InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +87571 InChIKey WVAMBAWFDOYFOD-DQXCSHPPSA-N Marvin 26.1 7 2026-09-18 +87574 SMILE CC(C)=CC\C=C(\C)C=C C10H16 0 Marvin 26.1 7 2026-09-18 +87574 InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8- C10H16 0 Marvin 26.1 7 2026-09-18 +87574 InChIKey IHPKGUQCSIINRJ-NTMALXAHSA-N Marvin 26.1 7 2026-09-18 +87584 SMILE NC(=O)CC[C@H](NC([*])=O)C([O-])=O C6H8N2O4 -1 Marvin 26.1 7 2026-09-18 +87593 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)C[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +87593 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +87593 InChIKey QVQMPLATUBCZMQ-GVLSGGHMSA-N Marvin 26.1 7 2026-09-18 +87598 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)Cc1cc(O)ccc31 C18H24O3 0 Marvin 26.1 7 2026-09-18 +87598 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +87598 InChIKey CQPNIWHVQNCXHA-HTPGKPQGSA-N Marvin 26.1 7 2026-09-18 +87602 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +87602 InChI InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +87602 InChIKey XQZVQQZZOVBNLU-QDTBLXIISA-N Marvin 26.1 7 2026-09-18 +87605 SMILE C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +87605 InChI InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +87605 InChIKey HTORTGVWUGQTHQ-WUAUYOTNSA-N Marvin 26.1 7 2026-09-18 +87618 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1[C@@H](O)CC2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +87618 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,17-,18-/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +87618 InChIKey FDFNTZDUOBCJMD-DMHIMHRUSA-N Marvin 26.1 7 2026-09-18 +87620 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +87620 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +87620 InChIKey PROQIPRRNZUXQM-ZMSHIADSSA-N Marvin 26.1 7 2026-09-18 +87626 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +87626 InChI InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +87626 InChIKey HTORTGVWUGQTHQ-UHOVARLQSA-N Marvin 26.1 7 2026-09-18 +87653 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O3 0 Marvin 26.1 7 2026-09-18 +87653 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +87653 InChIKey LFNAJBFFWWMSEW-HNFKANRHSA-N Marvin 26.1 7 2026-09-18 +87656 SMILE CCCCCC(=O)O[*] C6H11O2 0 Marvin 26.1 7 2026-09-18 +87657 SMILE CCCCCCCC(=O)O[*] C8H15O2 0 Marvin 26.1 7 2026-09-18 +87658 SMILE CCCCCCCCCC(=O)OC C11H22O2 0 Marvin 26.1 7 2026-09-18 +87658 InChI InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 C11H22O2 0 Marvin 26.1 7 2026-09-18 +87658 InChIKey YRHYCMZPEVDGFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +87659 SMILE CCCCCCCCCCCC(=O)O[*] C12H23O2 0 Marvin 26.1 7 2026-09-18 +87673 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C17H26O18P -1 Marvin 26.1 7 2026-09-18 +87677 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C=O C27H42O3 0 Marvin 26.1 7 2026-09-18 +87677 InChI InChI=1S/C27H42O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15-18,20-23,25,29H,5-14H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 +87677 InChIKey QIBLFDGXKLKYFD-HNFKANRHSA-N Marvin 26.1 7 2026-09-18 +87678 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H41O4 -1 Marvin 26.1 7 2026-09-18 +87678 InChI InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1 C27H41O4 -1 Marvin 26.1 7 2026-09-18 +87678 InChIKey QOEPZHFZXUROGV-BXDHRDAUSA-M Marvin 26.1 7 2026-09-18 +87687 SMILE CCCCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87687 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87687 InChIKey LHAYYTCFPMUQNR-DFXYPYGHSA-I Marvin 26.1 7 2026-09-18 +87691 SMILE CCCCCCCCCCCCCC(=O)O[*] C14H27O2 0 Marvin 26.1 7 2026-09-18 +87695 SMILE CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87695 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87695 InChIKey AVEYYKDEKGJVBU-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 +87698 SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87698 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87698 InChIKey MJWMOLDKMBISOB-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 +87700 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-18 +87700 InChI InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-18 +87700 InChIKey SEBZZAWTQNNGPK-RDYMGNODSA-I Marvin 26.1 7 2026-09-18 +87701 SMILE CCCCCCCC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87701 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87701 InChIKey JVEFYXPCQBMMAA-ZMLWRGBOSA-I Marvin 26.1 7 2026-09-18 +87702 SMILE C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +87702 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +87702 InChIKey SZBMUAIJWNJARR-UIZKVWQNSA-I Marvin 26.1 7 2026-09-18 +87704 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +87704 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +87704 InChIKey QWTJBRPOHKIMDT-MVFHLHSISA-I Marvin 26.1 7 2026-09-18 +87705 SMILE CCCCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87705 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87705 InChIKey KJJPUIFALMAQPF-SUAKZGBESA-I Marvin 26.1 7 2026-09-18 +87707 SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87707 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87707 InChIKey KADPWMJVUVWQNK-STFCKWFXSA-I Marvin 26.1 7 2026-09-18 +87710 SMILE CCCCCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87710 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87710 InChIKey SSOCUKXLUZQJHU-CTFJFIKLSA-I Marvin 26.1 7 2026-09-18 +87712 SMILE CCCCCCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87712 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h12-15,22-24,28-30,34,45-46H,4-11,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b13-12+,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87712 InChIKey ULOGSHZMDLRQRY-INBGBNCRSA-I Marvin 26.1 7 2026-09-18 +87717 SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87717 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +87717 InChIKey YQARRKBGBKPBCX-DVZFGLDUSA-I Marvin 26.1 7 2026-09-18 +87718 SMILE CCCCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87718 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87718 InChIKey KZLHPKRIEDLQGG-SQUPIXLDSA-I Marvin 26.1 7 2026-09-18 +87719 SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87719 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +87719 InChIKey BUCIFQOXNYHEOO-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 +87728 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 +87728 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 +87728 InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-M Marvin 26.1 7 2026-09-18 +87730 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +87730 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +87730 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-18 +87731 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 +87731 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +87731 InChIKey KNVADAPHVNKTEP-CIGXQKLNSA-M Marvin 26.1 7 2026-09-18 +87733 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +87733 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +87733 InChIKey KXGVEGMKQFWNSR-OFYXWCICSA-M Marvin 26.1 7 2026-09-18 +87734 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 +87734 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +87734 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-M Marvin 26.1 7 2026-09-18 +87735 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +87735 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +87735 InChIKey BHQCQFFYRZLCQQ-UXWVVXDJSA-M Marvin 26.1 7 2026-09-18 +87736 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 +87736 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 +87736 InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-M Marvin 26.1 7 2026-09-18 +87747 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-18 +87747 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-18 +87747 InChIKey CFLVYJJIZHNITM-NLXMLWGDSA-M Marvin 26.1 7 2026-09-18 +87748 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H33O3 -1 Marvin 26.1 7 2026-09-18 +87748 InChI InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H33O3 -1 Marvin 26.1 7 2026-09-18 +87748 InChIKey CREVIXFSUWYGRJ-IHMUCKAYSA-M Marvin 26.1 7 2026-09-18 +87755 SMILE CCC(=O)CC C5H10O 0 Marvin 26.1 7 2026-09-18 +87755 InChI InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 C5H10O 0 Marvin 26.1 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InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +87835 InChIKey PGBHMTALBVVCIT-VCIWKGPPSA-T Marvin 26.1 7 2026-09-18 +87836 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 +87836 InChI InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 +87836 InChIKey YYJFQOMCNVLANJ-MQZSKFSESA-M Marvin 26.1 7 2026-09-18 +87837 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@]22[C@H](C=C1C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C2=O C28H32NO3 -1 Marvin 26.1 7 2026-09-18 +87837 InChI 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SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 +87947 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 +87947 InChI InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 +87947 InChIKey IRILMCCKFANGJQ-HNNGNKQASA-L Marvin 26.1 7 2026-09-18 +87950 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-18 +87950 InChI InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-1/b8-2+/t9-,11-,12-,15-/m1/s1 C15H22N5O11P2 -1 Marvin 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C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +88041 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +88041 InChIKey JHEDABDMLBOYRG-LLWSESFUSA-K Marvin 26.1 7 2026-09-18 +88044 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@@H](O)c1cc(O)nc(O)n1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +88044 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +88044 InChIKey LHJPHMKIGRLKDR-VDPNAHCISA-N Marvin 26.1 7 2026-09-18 +88052 SMILE CC(C)=CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 +88052 InChI 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InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)72(108-52(4)122)90(163-104)77(135)63(132)43-114)87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)73(109-53(5)123)91(164-105)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-10/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1 C106H172N6O55 -10 Marvin 26.1 7 2026-09-18 +88228 InChIKey LRUVGSYWSFDCIT-VQDJAOHXSA-D Marvin 26.1 7 2026-09-18 +88229 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C95H158N5O47 -7 Marvin 26.1 7 2026-09-18 +88229 InChI InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/p-7/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1 C95H158N5O47 -7 Marvin 26.1 7 2026-09-18 +88229 InChIKey LEZNRPFLOGYEIO-QSEDPUOVSA-G Marvin 26.1 7 2026-09-18 +88231 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C84H143N4O39 -5 Marvin 26.1 7 2026-09-18 +88231 InChI InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-69(110)67(108)71(56(42-93)119-78)121-80-70(111)76(72(57(43-94)120-80)122-77-61(87-47(5)97)73(64(105)54(40-91)117-77)123-79-68(109)66(107)63(104)53(39-90)118-79)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/p-5/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84-/m0/s1 C84H143N4O39 -5 Marvin 26.1 7 2026-09-18 +88231 InChIKey UXKZRIMBSGILRR-IPNFLAEBSA-I Marvin 26.1 7 2026-09-18 +88233 SMILE CCC1=C(C)C2=N\C1=C/c1[nH]c3\C(C(C(=O)OC)C(=O)c3c1C)=C1/[NH+]=C(\C=C3/NC4(OC24)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC([O-])=O C35H36N4O6 0 Marvin 26.1 7 2026-09-18 +88233 InChI InChI=1S/C35H36N4O6/c1-8-18-15(4)29-33-35(45-33)20(9-2)16(5)23(39-35)12-21-14(3)19(10-11-25(40)41)30(36-21)27-28(34(43)44-7)32(42)26-17(6)22(37-31(26)27)13-24(18)38-29/h9,12-14,19,28,33,37,39H,2,8,10-11H2,1,3-7H3,(H,40,41)/b23-12-,24-13-,30-27-/t14-,19-,28?,33?,35?/m0/s1 C35H36N4O6 0 Marvin 26.1 7 2026-09-18 +88233 InChIKey ICQNLVYDPRIQAA-ADBWHMLCSA-N Marvin 26.1 7 2026-09-18 +88234 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C70H120N3O29 -5 Marvin 26.1 7 2026-09-18 +88234 InChI InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/p-5/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,69+,70-/m0/s1 C70H120N3O29 -5 Marvin 26.1 7 2026-09-18 +88234 InChIKey CSXAHYACQIWDLT-JUFCRVMESA-I Marvin 26.1 7 2026-09-18 +88235 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C59H105N2O21 -3 Marvin 26.1 7 2026-09-18 +88235 InChI InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/p-3/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1 C59H105N2O21 -3 Marvin 26.1 7 2026-09-18 +88235 InChIKey UIKPUUZBQYTDRX-YRRBDHRDSA-K Marvin 26.1 7 2026-09-18 +88238 SMILE CCCCC\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +88239 SMILE CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 +8824 SMILE COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O C21H24O9 0 Marvin 26.1 7 2026-09-18 +8824 InChI InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 C21H24O9 0 Marvin 26.1 7 2026-09-18 +8824 InChIKey GKAJCVFOJGXVIA-DXKBKAGUSA-N Marvin 26.1 7 2026-09-18 +88240 SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +88241 SMILE CCCCC\C=C\C\C=C/CCCCCCCC([*])=O C18H31O 0 Marvin 26.1 7 2026-09-18 +88242 SMILE CCCCC\C=C/C\C=C/CC#CCCCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 +88244 SMILE CC\C=C/C\C=C/C\C=C/CC#CCCCCC([*])=O C18H25O 0 Marvin 26.1 7 2026-09-18 +88251 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 +88252 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([*])=O C20H35O 0 Marvin 26.1 7 2026-09-18 +88253 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([*])=O C20H33O 0 Marvin 26.1 7 2026-09-18 +88254 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +88257 SMILE CCCCC\C=C/C=C/C=C/CCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 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CCCCC(C)O C6H14O 0 Marvin 26.1 7 2026-09-18 +88370 InChI InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-18 +88370 InChIKey QNVRIHYSUZMSGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +88390 SMILE CCC(=O)CO C4H8O2 0 Marvin 26.1 7 2026-09-18 +88390 InChI InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +88390 InChIKey GFAZHVHNLUBROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +88452 SMILE CCOC(=O)C(C)CC C7H14O2 0 Marvin 26.1 7 2026-09-18 +88452 InChI InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 C7H14O2 0 Marvin 26.1 7 2026-09-18 +88452 InChIKey HCRBXQFHJMCTLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +88514 SMILE CCCCOC=O C5H10O2 0 Marvin 26.1 7 2026-09-18 +88514 InChI InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 +88514 InChIKey NMJJFJNHVMGPGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +88528 SMILE CCCCCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 +88528 InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 C6H12O 0 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InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1 C43H68O11 0 Marvin 26.1 7 2026-09-18 +90577 InChIKey CWRWJDAEKWYUJT-CGKXPTHNSA-N Marvin 26.1 7 2026-09-18 +90578 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C25H42O9 0 Marvin 26.1 7 2026-09-18 +90578 InChI InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,20-,22+,23+,24-,25-/m1/s1 C25H42O9 0 Marvin 26.1 7 2026-09-18 +90578 InChIKey LJVATEUJGAWSPM-DKFDWSOISA-N Marvin 26.1 7 2026-09-18 +90596 SMILE [O-]C(=O)[C@H](CC([*])=O)[NH2+][*] C4H5NO3 0 Marvin 26.1 7 2026-09-18 +90598 SMILE COC(=O)[C@H](CC([*])=O)N[*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 +90602 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1)N1C=CC(=O)NC1=O C18H20N3O10P 0 Marvin 26.1 7 2026-09-18 +90605 SMILE OCC(CO[*])O[*] C3H6O3 0 Marvin 26.1 7 2026-09-18 +90610 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +90615 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H12N5O5P 0 Marvin 26.1 7 2026-09-18 +90616 SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H13N5O5P -1 Marvin 26.1 7 2026-09-18 +90618 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +90619 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +90632 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90632 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90632 InChIKey KGIJOOYOSFUGPC-JGKLHWIESA-M Marvin 26.1 7 2026-09-18 +90675 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C5H7O6P -1 Marvin 26.1 7 2026-09-18 +90676 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C6H9O6P -1 Marvin 26.1 7 2026-09-18 +90680 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90680 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90680 InChIKey ZNHVWPKMFKADKW-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 +90694 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 +90694 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 +90694 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-18 +90696 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +90696 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +90696 InChIKey XNRNNGPBEPRNAR-JQBLCGNGSA-M Marvin 26.1 7 2026-09-18 +90697 SMILE CCCCC\C=C/C=C/C(=O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +90697 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +90697 InChIKey SFIBXKABWRNYKQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-18 +90707 SMILE OCCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +90707 InChI InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-8+/t17-,18-,19+/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +90707 InChIKey JGHYLPPTOXKEKH-HYQAYTNRSA-M Marvin 26.1 7 2026-09-18 +90711 SMILE OCCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +90711 InChI InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-7+/t17-,18-,19+/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +90711 InChIKey ZOMUODAIBQTYLE-CFQAQKEBSA-M Marvin 26.1 7 2026-09-18 +90715 SMILE OCCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90715 InChI InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90715 InChIKey IWYJGYZCHKEPCK-DHYYJNSCSA-M Marvin 26.1 7 2026-09-18 +90716 SMILE CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90716 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90716 InChIKey NLUNAYAEIJYXRB-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 +90717 SMILE OCCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90717 InChI InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90717 InChIKey AEHUQHOABRTKBQ-CXUYTRDMSA-M Marvin 26.1 7 2026-09-18 +90718 SMILE CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90718 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +90718 InChIKey ZNHVWPKMFKADKW-VXBMJZGYSA-M Marvin 26.1 7 2026-09-18 +90719 SMILE OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90719 InChI InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/p-1/b4-2-,7-3-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90719 InChIKey NUPDGIJXOAHJRW-LNESKJDXSA-M Marvin 26.1 7 2026-09-18 +90720 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +90720 InChI InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +90720 InChIKey LVLQYGYNBVIONY-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 +90722 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 +90722 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 +90722 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-18 +90723 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90723 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +90723 InChIKey VNYSSYRCGWBHLG-UKNWISKWSA-M Marvin 26.1 7 2026-09-18 +90725 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +90726 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +90732 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +90732 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +90732 InChIKey PTJFJXLGRSTECQ-BILTVKSSSA-M Marvin 26.1 7 2026-09-18 +90736 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +90737 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +90737 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +90737 InChIKey FTAGQROYQYQRHF-FCWZHQICSA-M Marvin 26.1 7 2026-09-18 +90761 SMILE OC[C@H]1OC(O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 +90761 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +90761 InChIKey PDWIQYODPROSQH-PYHARJCCSA-N Marvin 26.1 7 2026-09-18 +90762 SMILE 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InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-2/t9-,10+,11+,12-,13-,14-/m1/s1 C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-18 +90945 InChIKey QBCDCCNQCPTNSU-GSZZWUTPSA-L Marvin 26.1 7 2026-09-18 +90946 SMILE C[NH2+][C@H]1CC[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@@H]1C C17H27N3O12P2 -2 Marvin 26.1 7 2026-09-18 +90946 InChI InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-2/t10-,11+,12+,13-,14-,15-/m1/s1 C17H27N3O12P2 -2 Marvin 26.1 7 2026-09-18 +90946 InChIKey JRJYBKLGPOKTLS-YXJLRHLOSA-L Marvin 26.1 7 2026-09-18 +90947 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 +90947 InChI InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t11-,12+,13+,14-,15-,16-/m1/s1 C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 +90947 InChIKey XZDZLDKUTVVABQ-HIFUNWJGSA-L Marvin 26.1 7 2026-09-18 +90955 SMILE CC(O)c1c(C)c2cc3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C31H27MgN4O4 -1 Marvin 26.1 7 2026-09-18 +90956 SMILE CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)C2 C10H18O2 0 Marvin 26.1 7 2026-09-18 +90956 InChI InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +90956 InChIKey IFQZADDJTDGGCP-AEJSXWLSSA-N Marvin 26.1 7 2026-09-18 +90963 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 +90963 InChI InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40);/q;+2/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1 C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 +90963 InChIKey CHSVKTGIYWLHPM-GOROXGSNSA-M Marvin 26.1 7 2026-09-18 +90964 SMILE [Mg++].CCC1=C(C)C2=CC3=[NH+]C(=CC4=N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\CC(O)=C5C(CC)=C(C=C1N2)[NH+]=C45)C(C)=C3C=C C34H37MgN4O3 3 Marvin 26.1 7 2026-09-18 +90964 InChI InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22,36,39H,1,8-12H2,2-6H3,(H,40,41);/q;+2/p+1/b24-13?,25-14?,28-15?,33-23-;/t18-,22-;/m0./s1 C34H37MgN4O3 3 Marvin 26.1 7 2026-09-18 +90964 InChIKey HSOSFLIYCRWXDE-FKEJXFHQSA-O Marvin 26.1 7 2026-09-18 +90965 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O4 -1 Marvin 26.1 7 2026-09-18 +90966 SMILE [Mg++].CCCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(CC)c(cc1[nH]2)nc45)c(C)c3C=C C35H37MgN4O3 1 Marvin 26.1 7 2026-09-18 +90966 InChI InChI=1S/C35H38N4O3.Mg/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26;/h8,14-16,19,23,36-37H,2,7,9-13H2,1,3-6H3,(H,41,42);/q;+2/p-1/b25-14-,26-15-,27-14-,28-15-,29-16-,30-16-,34-24-;/t19-,23-;/m0./s1 C35H37MgN4O3 1 Marvin 26.1 7 2026-09-18 +90966 InChIKey LHRLXZYGZRXWRR-QITSILEPSA-M Marvin 26.1 7 2026-09-18 +90967 SMILE [Mg++].CCc1c2C(=O)Cc3c4nc(cc5[nH]c(cc6[nH]c(cc1nc23)c(CC(C)C)c6C)c(C=C)c5C)[C@@H](C)[C@@H]4CCC([O-])=O C36H39MgN4O3 1 Marvin 26.1 7 2026-09-18 +90967 InChI InChI=1S/C36H40N4O3.Mg/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26;/h8,14-17,19,23,37-38H,1,9-13H2,2-7H3,(H,42,43);/q;+2/p-1/b26-14-,27-15-,28-14-,29-15-,30-16-,31-16-,35-25-;/t19-,23-;/m0./s1 C36H39MgN4O3 1 Marvin 26.1 7 2026-09-18 +90967 InChIKey IUBDRAGDCPOEQU-XOHIRKCLSA-M Marvin 26.1 7 2026-09-18 +90968 SMILE C[C@H]1[C@H](CCC([O-])=O)c2c3CC(=O)c4c([*])c5cc6c(C[*])c(C)c7cc8c(C=C)c(C)c9cc1[n+]2[Mg--](n89)(n5c34)[n+]67 C31H25MgN4O3 -1 Marvin 26.1 7 2026-09-18 +90969 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(CO)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O5 -1 Marvin 26.1 7 2026-09-18 +90970 SMILE C[C@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 +90970 InChI InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 +90970 InChIKey NHRGJVVEKNHIIE-KWJCNBFNSA-N Marvin 26.1 7 2026-09-18 +90975 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C[C@H](N([*])C1)C([*])=O C13H20N2O7 0 Marvin 26.1 7 2026-09-18 +90980 SMILE C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H42O4 0 Marvin 26.1 7 2026-09-18 +90980 InChI InChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +90980 InChIKey LYVJVKJTSXESPC-JDHDJSQBSA-N Marvin 26.1 7 2026-09-18 +90983 SMILE CC(C)CCCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O2 0 Marvin 26.1 7 2026-09-18 +90983 InChI InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +90983 InChIKey IQEQEOBGZMEDBQ-LBRHRNEPSA-N Marvin 26.1 7 2026-09-18 +90984 SMILE CC(C)(O)CCCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +90984 InChI InChI=1S/C27H44O3/c1-19-9-12-22(28)18-21(19)11-10-20-8-6-16-26(4)23(20)13-14-24(26)27(5,30)17-7-15-25(2,3)29/h10-11,22-24,28-30H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23-,24-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +90984 InChIKey AXQUXCALTGAWTH-JOLZSRLISA-N Marvin 26.1 7 2026-09-18 +90985 SMILE CC(C)[C@H](O)CCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +90985 InChI InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +90985 InChIKey VKWNWFUXGYTMCJ-KQQGDWFJSA-N Marvin 26.1 7 2026-09-18 +90986 SMILE CC(C)[C@@H](O)CCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +90986 InChI InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24-,25-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +90986 InChIKey VKWNWFUXGYTMCJ-CQKDPTPJSA-N Marvin 26.1 7 2026-09-18 +90987 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +90987 InChI InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +90987 InChIKey KIZXPTJSEKWTPW-YOQZMRDMSA-K Marvin 26.1 7 2026-09-18 +90988 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 +90988 InChI InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 +90988 InChIKey CLRLHXKNIYJWAW-YOQZMRDMSA-M Marvin 26.1 7 2026-09-18 +90989 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C18H25N3O16P -3 Marvin 26.1 7 2026-09-18 +90989 InChI InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-3/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1 C18H25N3O16P -3 Marvin 26.1 7 2026-09-18 +90989 InChIKey SFLGTPJBQWRIMH-ZBOJUINDSA-K Marvin 26.1 7 2026-09-18 +91000 SMILE CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +91000 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +91000 InChIKey AOPOCGPBAIARAV-OTBJXLELSA-M Marvin 26.1 7 2026-09-18 +91001 SMILE CCC(=O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-18 +91001 InChI InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 +91001 InChIKey CMOJNYRANQREGD-IJDHQMKWSA-M Marvin 26.1 7 2026-09-18 +91002 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +91002 InChI InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +91002 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 +91004 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +91004 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +91004 InChIKey NBSCHQHZLSJFNQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 +91005 SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-18 +91005 InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C16H15O8 -1 Marvin 26.1 7 2026-09-18 +91005 InChIKey QMPHZIPNNJOWQI-GDDAOPKQSA-M Marvin 26.1 7 2026-09-18 +91007 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +91011 SMILE [O-]C(=O)\C=C/C(/Cl)=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +91011 InChI InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +91011 InChIKey SOSGLWHQVQUMLM-NWJCXACMSA-L Marvin 26.1 7 2026-09-18 +91013 SMILE OC1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 +91013 InChI InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5?/m1/s1 C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 +91013 InChIKey ZJJBHGDNOZLBIL-SOOFDHNKSA-J Marvin 26.1 7 2026-09-18 +91089 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H25N4O14P -2 Marvin 26.1 7 2026-09-18 +91089 InChI InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H25N4O14P -2 Marvin 26.1 7 2026-09-18 +91089 InChIKey DRAKZHNWGXXUTP-XKKDATLGSA-L Marvin 26.1 7 2026-09-18 +91118 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H104N3O32 0 Marvin 26.1 7 2026-09-18 +91119 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H91N2O27 0 Marvin 26.1 7 2026-09-18 +91121 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H81N2O23 0 Marvin 26.1 7 2026-09-18 +91126 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=O C15H22O3 0 Marvin 26.1 7 2026-09-18 +91126 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +91126 InChIKey ZTALKMXOHWQNIA-LVMPZUNDSA-N Marvin 26.1 7 2026-09-18 +91130 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 +91130 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +91130 InChIKey RIKWDZWVHUIUAM-SQGBXOFWSA-N Marvin 26.1 7 2026-09-18 +91143 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +91143 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 +91143 InChIKey CMOLUFWHADIFGS-VESOQFFVSA-N Marvin 26.1 7 2026-09-18 +91165 SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +91165 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +91165 InChIKey QAILMWKAKHIIHL-CRBKEJBVSA-N Marvin 26.1 7 2026-09-18 +91175 SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O2 3 Marvin 26.1 7 2026-09-18 +91178 SMILE C[C@@H]([C@@H]1OC(=[NH2+])N=C1[O-])c1c[nH]c2ccccc12 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 +91178 InChI InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 +91178 InChIKey JMQXZRUQJGJVSC-HQJQHLMTSA-N Marvin 26.1 7 2026-09-18 +91179 SMILE C[NH+]=C1O[C@@H]([C@H](C)c2c[nH]c3ccccc23)C([O-])=N1 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 +91179 InChI InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 +91179 InChIKey GNTVWGDQPXCYBV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 +91180 SMILE C[C@@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 +91180 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 +91180 InChIKey VSANSNPZLCXLRK-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +91181 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 +91181 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 +91181 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +91221 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O2 0 Marvin 26.1 7 2026-09-18 +91221 InChI InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O2 0 Marvin 26.1 7 2026-09-18 +91221 InChIKey IYSJCVOSCTVRGJ-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +91223 SMILE COC(C)(C)C(O)(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O3 0 Marvin 26.1 7 2026-09-18 +91223 InChI InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O3 0 Marvin 26.1 7 2026-09-18 +91223 InChIKey YCYFTLOJTFQQOD-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +91227 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)C(C)(C)OC C42H60O3 0 Marvin 26.1 7 2026-09-18 +91227 InChI InChI=1S/C42H60O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32,40,43H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H60O3 0 Marvin 26.1 7 2026-09-18 +91227 InChIKey AVHQKPCIRVFOIC-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 +91228 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)(O)C(C)(C)OC C42H60O4 0 Marvin 26.1 7 2026-09-18 +91228 InChI InChI=1S/C42H60O4/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-32-40(7,8)45-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-33-42(43,44)41(9,10)46-12/h13-31,33,43-44H,32H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,33-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H60O4 0 Marvin 26.1 7 2026-09-18 +91228 InChIKey XUYXCIAFJRLHMN-GWSMOWMWSA-N Marvin 26.1 7 2026-09-18 +91229 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O4 0 Marvin 26.1 7 2026-09-18 +91229 InChI InChI=1S/C42H58O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32,39,43H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O4 0 Marvin 26.1 7 2026-09-18 +91229 InChIKey UMEYQXNKNUVLNE-YDDLGYPNSA-N Marvin 26.1 7 2026-09-18 +91230 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)(O)C(C)(C)OC C42H58O5 0 Marvin 26.1 7 2026-09-18 +91230 InChI InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O5 0 Marvin 26.1 7 2026-09-18 +91230 InChIKey PMHQKXGSEPQTLQ-MRPVJXBNSA-N Marvin 26.1 7 2026-09-18 +91232 SMILE Cc1ccc(C(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)c(N)c1O C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 +91232 InChI InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1 C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 +91232 InChIKey LDDGYUIUMXQXGN-KRQFVHPKSA-N Marvin 26.1 7 2026-09-18 +91233 SMILE Oc1ccc(CCCCCCCCCCCCCCCCC([O-])=O)cc1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 +91233 InChI InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 +91233 InChIKey KGNHPHVILCBASG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +91234 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C33H50N5O9P 0 Marvin 26.1 7 2026-09-18 +91234 InChI InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1 C33H50N5O9P 0 Marvin 26.1 7 2026-09-18 +91234 InChIKey SNPFUIGRBWOCGB-FTBITJBVSA-N Marvin 26.1 7 2026-09-18 +91235 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C35H54N5O9P 0 Marvin 26.1 7 2026-09-18 +91235 InChI InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1 C35H54N5O9P 0 Marvin 26.1 7 2026-09-18 +91235 InChIKey XXXMYDPTLCPNMO-CQFMLMEWSA-N Marvin 26.1 7 2026-09-18 +91236 SMILE Oc1ccc(CCCCCCCCCCCCCCCCCCC([O-])=O)cc1 C25H41O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C17H24N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1 C17H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +91253 InChIKey STOVSKSFMBMYKA-WPOGMVEHSA-L Marvin 26.1 7 2026-09-18 +91254 SMILE [O-]C(=O)P([O-])([O-])=O CO5P -3 Marvin 26.1 7 2026-09-18 +91254 InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO5P -3 Marvin 26.1 7 2026-09-18 +91254 InChIKey ZJAOAACCNHFJAH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +91255 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 +91255 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 +91255 InChIKey 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InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 +9162 InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M Marvin 26.1 7 2026-09-18 +9171 SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-18 +9171 InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 +9171 InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +9192 SMILE C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-18 +9192 InChI InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +9192 InChIKey FGCUSSRGQNHZRW-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 +920 SMILE Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +920 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C38H60O18 0 Marvin 26.1 7 2026-09-18 +9271 InChIKey UEDUENGHJMELGK-HYDKPPNVSA-N Marvin 26.1 7 2026-09-18 +9349 SMILE CS(C)(=O)=O C2H6O2S 0 Marvin 26.1 7 2026-09-18 +9349 InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C2H6O2S 0 Marvin 26.1 7 2026-09-18 +9349 InChIKey HHVIBTZHLRERCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +9380 SMILE COc1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H24O9 0 Marvin 26.1 7 2026-09-18 +9380 InChI InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H24O9 0 Marvin 26.1 7 2026-09-18 +9380 InChIKey QJVXKWHHAMZTBY-GCPOEHJPSA-N Marvin 26.1 7 2026-09-18 +9402 SMILE CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +9402 InChI InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +9402 InChIKey GGGUGZHBAOMSFJ-GADYQYKKSA-N Marvin 26.1 7 2026-09-18 +9407 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +9407 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +9407 InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-L Marvin 26.1 7 2026-09-18 +9457 SMILE CC(C)=C1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 +9457 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +9457 InChIKey MOYAFQVGZZPNRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +9470 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-18 +9470 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-18 +9470 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-18 +9493 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C C30H52O 0 Marvin 26.1 7 2026-09-18 +9493 InChI InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 +9493 InChIKey BFNSRKHIVITRJP-VJBYBJRLSA-N Marvin 26.1 7 2026-09-18 +9555 SMILE SC1=NC(=[NH2+])Nc2[n-][c-]nc12 C5H4N5S -1 Marvin 26.1 7 2026-09-18 +9555 InChI InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h(H3-,6,7,8,9,10,11)/q-2/p+1 C5H4N5S -1 Marvin 26.1 7 2026-09-18 +9555 InChIKey DQYLUXSLBKMGQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +957 SMILE Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +957 InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +957 InChIKey XTRDKALNCIHHNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +9595 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +9595 InChI InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +9595 InChIKey GMBQZIIUCVWOCD-MFRNJXNGSA-N Marvin 26.1 7 2026-09-18 +9638 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H54 0 Marvin 26.1 7 2026-09-18 +9638 InChI InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H54 0 Marvin 26.1 7 2026-09-18 +9638 InChIKey AIBOHNYYKWYQMM-MXBSLTGDSA-N Marvin 26.1 7 2026-09-18 +9661 SMILE CC(=O)OCC(COC(C)=O)OC(C)=O C9H14O6 0 Marvin 26.1 7 2026-09-18 +9661 InChI InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 C9H14O6 0 Marvin 26.1 7 2026-09-18 +9661 InChIKey URAYPUMNDPQOKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +98 SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 +98 InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +98 InChIKey CDOSHBSSFJOMGT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +99 SMILE Oc1ccc2[C@@H]3Oc4cc5OCOc5cc4[C@@H]3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-18 +99 InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 C16H12O5 0 Marvin 26.1 7 2026-09-18 +99 InChIKey HUKSJTUUSUGIDC-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-18 diff --git a/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv new file mode 100644 index 00000000..96658db6 --- /dev/null +++ b/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv @@ -0,0 +1,46912 @@ +external_id type structure formula charge tool tool_version ph generated_on +C00001 SMILE O H2O 0 Marvin 26.1 7 2026-09-18 +C00001 InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 +C00001 InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00002 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +C00002 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +C00002 InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C00003 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +C00003 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +C00003 InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-M Marvin 26.1 7 2026-09-18 +C00004 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +C00004 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +C00004 InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 +C00005 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +C00005 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +C00005 InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-18 +C00006 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +C00006 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +C00006 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 +C00007 SMILE O=O O2 0 Marvin 26.1 7 2026-09-18 +C00007 InChI InChI=1S/O2/c1-2 O2 0 Marvin 26.1 7 2026-09-18 +C00007 InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +C00008 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +C00008 InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +C00009 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 +C00009 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 +C00009 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00010 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 +C00010 InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 +C00010 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-18 +C00011 SMILE O=C=O CO2 0 Marvin 26.1 7 2026-09-18 +C00011 InChI InChI=1S/CO2/c2-1-3 CO2 0 Marvin 26.1 7 2026-09-18 +C00011 InChIKey CURLTUGMZLYLDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00013 SMILE OP([O-])(=O)OP([O-])([O-])=O HO7P2 -3 Marvin 26.1 7 2026-09-18 +C00013 InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 HO7P2 -3 Marvin 26.1 7 2026-09-18 +C00013 InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C00014 SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-18 +C00014 InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-18 +C00014 InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00015 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +C00015 InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +C00015 InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +C00016 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-18 +C00016 InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-18 +C00016 InChIKey VWWQXMAJTJZDQX-UYBVJOGSSA-L Marvin 26.1 7 2026-09-18 +C00018 SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-18 +C00018 InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-18 +C00018 InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00019 SMILE C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +C00019 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +C00019 InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 +C00020 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +C00020 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +C00020 InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +C00021 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 +C00021 InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 +C00021 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 +C00022 SMILE CC(=O)C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 +C00022 InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C3H3O3 -1 Marvin 26.1 7 2026-09-18 +C00022 InChIKey LCTONWCANYUPML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00023 SMILE [Fe] Fe 0 Marvin 26.1 7 2026-09-18 +C00023 InChI InChI=1S/Fe Fe 0 Marvin 26.1 7 2026-09-18 +C00023 InChIKey XEEYBQQBJWHFJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00024 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00024 InChI InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-5/t13-,16-,17-,18+,22-/m1/s1 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00024 InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-I Marvin 26.1 7 2026-09-18 +C00025 SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C00025 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C00025 InChIKey WHUUTDBJXJRKMK-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C00026 SMILE [O-]C(=O)CCC(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 +C00026 InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-18 +C00026 InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00027 SMILE OO H2O2 0 Marvin 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[Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 +C00032 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 +C00032 InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +C00033 SMILE CC([O-])=O C2H3O2 -1 Marvin 26.1 7 2026-09-18 +C00033 InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 C2H3O2 -1 Marvin 26.1 7 2026-09-18 +C00033 InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00034 SMILE [Mn] Mn 0 Marvin 26.1 7 2026-09-18 +C00034 InChI InChI=1S/Mn Mn 0 Marvin 26.1 7 2026-09-18 +C00034 InChIKey PWHULOQIROXLJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00035 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 +C00035 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 +C00035 InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 +C00036 SMILE [O-]C(=O)CC(=O)C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 +C00036 InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2 C4H2O5 -2 Marvin 26.1 7 2026-09-18 +C00036 InChIKey KHPXUQMNIQBQEV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00037 SMILE [NH3+]CC([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-18 +C00037 InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) C2H5NO2 0 Marvin 26.1 7 2026-09-18 +C00037 InChIKey DHMQDGOQFOQNFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00038 SMILE [Zn++] Zn 2 Marvin 26.1 7 2026-09-18 +C00038 InChI InChI=1S/Zn/q+2 Zn 2 Marvin 26.1 7 2026-09-18 +C00038 InChIKey PTFCDOFLOPIGGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00040 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C00041 SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +C00041 InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 +C00041 InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C00042 SMILE [O-]C(=O)CCC([O-])=O C4H4O4 -2 Marvin 26.1 7 2026-09-18 +C00042 InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C4H4O4 -2 Marvin 26.1 7 2026-09-18 +C00042 InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00043 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +C00043 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +C00043 InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-18 +C00044 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +C00044 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H6-,11,13,14,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +C00044 InChIKey OCNHGAVOCNFTDB-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 +C00045 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +C00047 SMILE [NH3+]CCCC[C@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C00047 InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C00047 InChIKey KDXKERNSBIXSRK-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C00048 SMILE [O-]C(=O)C=O C2HO3 -1 Marvin 26.1 7 2026-09-18 +C00048 InChI InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1 C2HO3 -1 Marvin 26.1 7 2026-09-18 +C00048 InChIKey HHLFWLYXYJOTON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00049 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +C00049 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +C00049 InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C00051 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +C00051 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +C00051 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +C00052 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +C00052 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8+,9-,10+,11-,12-,13?,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +C00052 InChIKey HSCJRCZFDFQWRP-WBRQRZOHSA-K Marvin 26.1 7 2026-09-18 +C00053 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 +C00053 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 +C00053 InChIKey GACDQMDRPRGCTN-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C00054 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +C00054 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +C00054 InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C00055 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +C00055 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +C00055 InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +C00058 SMILE [O-]C=O CHO2 -1 Marvin 26.1 7 2026-09-18 +C00058 InChI InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 CHO2 -1 Marvin 26.1 7 2026-09-18 +C00058 InChIKey BDAGIHXWWSANSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00059 SMILE [O-]S([O-])(=O)=O O4S -2 Marvin 26.1 7 2026-09-18 +C00059 InChI InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4S -2 Marvin 26.1 7 2026-09-18 +C00059 InChIKey QAOWNCQODCNURD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00060 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +C00061 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +C00061 InChI 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InChI InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 +C00295 InChIKey PXQPEWDEAKTCGB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00296 SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 7 2026-09-18 +C00296 InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C7H11O6 -1 Marvin 26.1 7 2026-09-18 +C00296 InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-M Marvin 26.1 7 2026-09-18 +C00297 SMILE [*]S[*] S 0 Marvin 26.1 7 2026-09-18 +C00299 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +C00299 InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +C00299 InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +C00300 SMILE CN(CC([O-])=O)C(N)=[NH2+] C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +C00300 InChI 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[NH3+]C(CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C00303 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C00303 InChIKey ZDXPYRJPNDTMRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00304 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H](O)[C@H](O)[C@H]2[*])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H36N3O10 3 Marvin 26.1 7 2026-09-18 +C00305 SMILE [Mg++] Mg 2 Marvin 26.1 7 2026-09-18 +C00305 InChI InChI=1S/Mg/q+2 Mg 2 Marvin 26.1 7 2026-09-18 +C00305 InChIKey JLVVSXFLKOJNIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00306 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C50H70N15O11 -3 Marvin 26.1 7 2026-09-18 +C00306 InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p-3/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 C50H70N15O11 -3 Marvin 26.1 7 2026-09-18 +C00306 InChIKey QXZGBUJJYSLZLT-FDISYFBBSA-K Marvin 26.1 7 2026-09-18 +C00307 SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 +C00307 InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 +C00307 InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 +C00308 SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-18 +C00308 InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-18 +C00308 InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +C00309 SMILE OCC1(O)OC[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00309 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00309 InChIKey LQXVFWRQNMEDEE-ZZKAVYKESA-N Marvin 26.1 7 2026-09-18 +C00310 SMILE OCC1(O)OC[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00310 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00310 InChIKey LQXVFWRQNMEDEE-OVEKKEMJSA-N Marvin 26.1 7 2026-09-18 +C00311 SMILE OC(C(CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 +C00311 InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 +C00311 InChIKey ODBLHEXUDAPZAU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C00312 SMILE OCC1(O)OC[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00312 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00312 InChIKey LQXVFWRQNMEDEE-PYHARJCCSA-N Marvin 26.1 7 2026-09-18 +C00313 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00313 InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00313 InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-18 +C00314 SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-18 +C00314 InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-18 +C00314 InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00315 SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-18 +C00315 InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-18 +C00315 InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C00317 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-18 +C00317 InChI InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-18 +C00317 InChIKey WMGFVAGNIYUEEP-WUYNJSITSA-N Marvin 26.1 7 2026-09-18 +C00318 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 +C00318 InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 +C00318 InChIKey PHIQHXFUZVPYII-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +C00319 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +C00319 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +C00319 InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-18 +C00320 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-18 +C00320 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-18 +C00320 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00322 SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +C00322 InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +C00322 InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00323 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00323 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00323 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-18 +C00324 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-18 +C00324 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-18 +C00324 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00325 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C00325 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C00325 InChIKey JODIKEOQZLFXPK-JGQUBWHWSA-L Marvin 26.1 7 2026-09-18 +C00327 SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-18 +C00327 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-18 +C00327 InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C00328 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +C00328 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +C00328 InChIKey YGPSJZOEDVAXAB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C00329 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C00329 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C00329 InChIKey MSWZFWKMSRAUBD-IVMDWMLBSA-O Marvin 26.1 7 2026-09-18 +C00330 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +C00330 InChI InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +C00330 InChIKey YKBGVTZYEHREMT-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +C00331 SMILE [O-]C(=O)C(=O)Cc1c[nH]c2ccccc12 C11H8NO3 -1 Marvin 26.1 7 2026-09-18 +C00331 InChI InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 C11H8NO3 -1 Marvin 26.1 7 2026-09-18 +C00331 InChIKey RSTKLPZEZYGQPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00332 SMILE CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C00332 InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C00332 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +C00333 SMILE OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C00333 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C00333 InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-M Marvin 26.1 7 2026-09-18 +C00334 SMILE [NH3+]CCCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C00334 InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C00334 InChIKey BTCSSZJGUNDROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00337 SMILE [O-]C(=O)[C@@H]1CC([O-])=NC([O-])=[NH+]1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +C00337 InChI InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +C00337 InChIKey UFIVEPVSAGBUSI-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +C00339 SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +C00341 SMILE CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C00341 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C00341 InChIKey GVVPGTZRZFNKDS-JXMROGBWSA-K Marvin 26.1 7 2026-09-18 +C00342 SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +C00343 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +C00344 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +C00345 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 +C00345 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 +C00345 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-18 +C00346 SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-18 +C00346 InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-18 +C00346 InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00347 SMILE OC(=O)CC[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 +C00348 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +C00348 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-18 +C00348 InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-18 +C00349 SMILE CC(C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +C00349 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +C00349 InChIKey VOKUMXABRRXHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00350 SMILE [NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C7H12NO8P 0 Marvin 26.1 7 2026-09-18 +C00352 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C00352 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C00352 InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 +C00353 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C00353 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C00353 InChIKey OINNEUNVOZHBOX-QIRCYJPOSA-K Marvin 26.1 7 2026-09-18 +C00354 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C00354 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C00354 InChIKey RNBGYGVWRKECFJ-VRPWFDPXSA-J Marvin 26.1 7 2026-09-18 +C00355 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-18 +C00355 InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-18 +C00355 InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C00356 SMILE CC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C00356 InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,19-,20-,21+,25-,27+/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C00356 InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-H Marvin 26.1 7 2026-09-18 +C00357 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C00357 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C00357 InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-18 +C00360 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +C00360 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +C00360 InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +C00361 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +C00361 InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +C00361 InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +C00362 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 +C00362 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 +C00362 InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +C00363 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 +C00363 InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 +C00363 InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +C00364 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +C00364 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +C00364 InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +C00365 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 +C00365 InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 +C00365 InChIKey JSRLJPSBLDHEIO-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +C00366 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +C00366 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +C00366 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00370 SMILE OC1CCC2C(CCC3C4CCCC4CCC23)C1 C17H28O 0 Marvin 26.1 7 2026-09-18 +C00370 InChI InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2 C17H28O 0 Marvin 26.1 7 2026-09-18 +C00370 InChIKey FPXSXMFOYWRHDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00371 SMILE C\C(CO)=C/CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-18 +C00371 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C10H13N5O 0 Marvin 26.1 7 2026-09-18 +C00371 InChIKey UZKQTCBAMSWPJD-FARCUNLSSA-N Marvin 26.1 7 2026-09-18 +C00373 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CC(C)C)N=C(C)O)C([O-])=NCC([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C([O-])=NC C27H44N6O6 -4 Marvin 26.1 7 2026-09-18 +C00373 InChI InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/p-4/t17-,19-,20-,22-,23-/m0/s1 C27H44N6O6 -4 Marvin 26.1 7 2026-09-18 +C00373 InChIKey DPUYCSDGMSDKKV-MKBYFEBXSA-J Marvin 26.1 7 2026-09-18 +C00375 SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 +C00376 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +C00376 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 +C00376 InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +C00378 SMILE Cc1c(CCO)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H18N4OS 2 Marvin 26.1 7 2026-09-18 +C00378 InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H18N4OS 2 Marvin 26.1 7 2026-09-18 +C00378 InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00379 SMILE OC[C@H](O)[C@@H](O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +C00379 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ C5H12O5 0 Marvin 26.1 7 2026-09-18 +C00379 InChIKey HEBKCHPVOIAQTA-SCDXWVJYSA-N Marvin 26.1 7 2026-09-18 +C00380 SMILE [O-]C1=[NH+]C=CC(=N)N1 C4H5N3O 0 Marvin 26.1 7 2026-09-18 +C00380 InChI InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-18 +C00380 InChIKey OPTASPLRGRRNAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00383 SMILE [O-]C(=O)CC([O-])=O C3H2O4 -2 Marvin 26.1 7 2026-09-18 +C00383 InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C3H2O4 -2 Marvin 26.1 7 2026-09-18 +C00383 InChIKey OFOBLEOULBTSOW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00384 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2[*])[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H29N4O5 4 Marvin 26.1 7 2026-09-18 +C00385 SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +C00385 InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +C00385 InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00386 SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +C00386 InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +C00386 InChIKey CQOVPNPJLQNMDC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C00387 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +C00387 InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +C00387 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +C00388 SMILE [NH3+]CCc1c[nH+]c[nH]1 C5H11N3 2 Marvin 26.1 7 2026-09-18 +C00388 InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2 C5H11N3 2 Marvin 26.1 7 2026-09-18 +C00388 InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C00389 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C00389 InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C00389 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00392 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +C00392 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +C00392 InChIKey FBPFZTCFMRRESA-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 +C00394 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +C00394 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14?,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +C00394 InChIKey JAGVZTPGBCMIPN-IKVBDKFJSA-L Marvin 26.1 7 2026-09-18 +C00395 SMILE CC1(C)S[C@@H]2[C@H](NC([*])=O)C(=O)N2[C@H]1C([O-])=O C9H10N2O4S -1 Marvin 26.1 7 2026-09-18 +C00396 SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-18 +C00396 InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-18 +C00396 InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00397 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-18 +C00397 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-18 +C00397 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-18 +C00398 SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 +C00398 InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +C00398 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00400 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O C10H20O 0 Marvin 26.1 7 2026-09-18 +C00400 InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-18 +C00400 InChIKey NOOLISFMXDJSKH-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +C00402 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +C00402 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +C00402 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +C00405 SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +C00406 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C00406 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C00406 InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-18 +C00407 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C00407 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C00407 InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +C00408 SMILE [O-]C(=O)[C@@H]1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C00408 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C00408 InChIKey HXEACLLIILLPRG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C00409 SMILE CS CH4S 0 Marvin 26.1 7 2026-09-18 +C00409 InChI InChI=1S/CH4S/c1-2/h2H,1H3 CH4S 0 Marvin 26.1 7 2026-09-18 +C00409 InChIKey LSDPWZHWYPCBBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00410 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 +C00410 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C00410 InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 +C00411 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C00411 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C00411 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-18 +C00412 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00412 InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00412 InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +C00413 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-18 +C00413 InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-18 +C00413 InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 +C00414 SMILE O=C1CCCCC1 C6H10O 0 Marvin 26.1 7 2026-09-18 +C00414 InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 C6H10O 0 Marvin 26.1 7 2026-09-18 +C00414 InChIKey JHIVVAPYMSGYDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00415 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 +C00415 InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 +C00415 InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 +C00416 SMILE [O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O C5H5O8P -2 Marvin 26.1 7 2026-09-18 +C00417 SMILE [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 +C00417 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- C6H3O6 -3 Marvin 26.1 7 2026-09-18 +C00417 InChIKey GTZCVFVGUGFEME-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 +C00418 SMILE CC(O)(CCO)CC([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C00418 InChI InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C00418 InChIKey KJTLQQUUPVSXIM-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +C00422 SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +C00423 SMILE [O-]C(=O)\C=C\c1ccccc1 C9H7O2 -1 Marvin 26.1 7 2026-09-18 +C00423 InChI InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ C9H7O2 -1 Marvin 26.1 7 2026-09-18 +C00423 InChIKey WBYWAXJHAXSJNI-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 +C00424 SMILE C[C@H](O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-18 +C00424 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 C3H6O2 0 Marvin 26.1 7 2026-09-18 +C00424 InChIKey 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[NH3+]CCCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C00431 InChI InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C00431 InChIKey JJMDCOVWQOJGCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00433 SMILE [O-]C(=O)C(=O)CCC=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 +C00433 InChI InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +C00433 InChIKey VHKNBDIQDAXGBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00436 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-18 +C00436 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-18 +C00436 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00437 SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +C00437 InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +C00437 InChIKey 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InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/t12-,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +C00440 InChIKey KTJCIUKLZKCUNR-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +C00441 SMILE [NH3+][C@@H](CC=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +C00441 InChI InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 +C00441 InChIKey HOSWPDPVFBCLSY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C00445 SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2C(C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 +C00445 InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12?,13-/m0/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 +C00445 InChIKey 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InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +C00448 InChIKey VWFJDQUYCIWHTN-YFVJMOTDSA-K Marvin 26.1 7 2026-09-18 +C00449 SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 +C00449 InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 +C00449 InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +C00450 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +C00450 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +C00450 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C00451 SMILE O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 +C00451 InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 C6H5O7 -3 Marvin 26.1 7 2026-09-18 +C00451 InChIKey ODBLHEXUDAPZAU-ZAFYKAAXSA-K Marvin 26.1 7 2026-09-18 +C00454 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 +C00455 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 +C00455 InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 +C00455 InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-18 +C00458 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 +C00458 InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 +C00458 InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-18 +C00459 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 +C00459 InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-5/t6-,7+,8+/m0/s1 C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 +C00459 InChIKey NHVNXKFIZYSCEB-XLPZGREQSA-I Marvin 26.1 7 2026-09-18 +C00460 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 +C00460 InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 +C00460 InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 +C00462 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +C00463 SMILE c1cc2ccccc2[nH]1 C8H7N 0 Marvin 26.1 7 2026-09-18 +C00463 InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H C8H7N 0 Marvin 26.1 7 2026-09-18 +C00463 InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00466 SMILE CC(O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +C00466 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +C00466 InChIKey ROWKJAVDOGWPAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00468 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O C18H22O2 0 Marvin 26.1 7 2026-09-18 +C00468 InChI 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InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +C00498 InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-18 +C00499 SMILE [O-]C(=[NH2+])NC(NC([O-])=[NH2+])C([O-])=O C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 +C00499 InChI InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 +C00499 InChIKey NUCLJNSWZCHRKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00500 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +C00500 InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +C00500 InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-18 +C00501 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +C00501 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +C00501 InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 +C00502 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C00502 InChI 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InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-18 +C00506 InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C00507 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C00507 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C00507 InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 +C00508 SMILE OCC1(O)OC[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00508 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C00508 InChIKey LQXVFWRQNMEDEE-QRHDOFTISA-N Marvin 26.1 7 2026-09-18 +C00509 SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C00509 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C00509 InChIKey FTVWIRXFELQLPI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C00510 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00510 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00510 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 +C00511 SMILE [O-]C(=O)C=C C3H3O2 -1 Marvin 26.1 7 2026-09-18 +C00511 InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 +C00511 InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00512 InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00512 InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C00513 SMILE OCC(O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +C00513 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +C00513 InChIKey HHPOUCCVONEPRK-JANFQQFMSA-K Marvin 26.1 7 2026-09-18 +C00514 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00514 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00514 InChIKey RGHNJXZEOKUKBD-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 +C00515 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +C00515 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +C00515 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 +C00517 SMILE CCCCCCCCCCCCCCCC=O C16H32O 0 Marvin 26.1 7 2026-09-18 +C00517 InChI InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 C16H32O 0 Marvin 26.1 7 2026-09-18 +C00517 InChIKey NIOYUNMRJMEDGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00519 SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-18 +C00519 InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-18 +C00519 InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00521 SMILE CC(=C)[C@H]1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 +C00521 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +C00521 InChIKey XMGQYMWWDOXHJM-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +C00522 SMILE CC(C)(CO)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C00522 InChI InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C00522 InChIKey OTOIIPJYVQJATP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C00523 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 +C00523 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C00523 InChIKey QGXBDMJGAMFCBF-HLUDHZFRSA-N Marvin 26.1 7 2026-09-18 +C00524 SMILE CC(SC[C@H](NC([*])=O)C(=O)N[*])c1c(C)c2cc3c(C(C)SC[C@H](NC([*])=O)C(=O)N[*])c(C)c4cc5nc(cc6c(CCC([O-])=O)c(C)c(cc1n2)n6[Fe]n34)c(CCC([O-])=O)c5C C42H42FeN8O8S2 -2 Marvin 26.1 7 2026-09-18 +C00525 SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +C00525 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +C00525 InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +C00526 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O5 -1 Marvin 26.1 7 2026-09-18 +C00526 InChI InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/p-1/t5-,6+,8+/m0/s1 C9H11N2O5 -1 Marvin 26.1 7 2026-09-18 +C00526 InChIKey MXHRCPNRJAMMIM-SHYZEUOFSA-M Marvin 26.1 7 2026-09-18 +C00527 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00527 InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00527 InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-18 +C00528 SMILE CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1OC(C)C([O-])=N[C@H](C)C([O-])=N[C@H](CCC([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@@H](C)C([O-])=O)C([O-])=N C36H59N8O17 -5 Marvin 26.1 7 2026-09-18 +C00528 InChI InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/p-5/t15-,16+,17?,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,35?,36+/m1/s1 C36H59N8O17 -5 Marvin 26.1 7 2026-09-18 +C00528 InChIKey DQJCDTNMLBYVAY-ZXXIYAEKSA-I Marvin 26.1 7 2026-09-18 +C00530 SMILE Oc1ccc(O)cc1 C6H6O2 0 Marvin 26.1 7 2026-09-18 +C00530 InChI InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H C6H6O2 0 Marvin 26.1 7 2026-09-18 +C00530 InChIKey QIGBRXMKCJKVMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00531 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00531 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C00531 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 +C00532 SMILE OC[C@H](O)C(O)[C@@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +C00532 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 +C00532 InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C00533 SMILE [N]=O NO 0 Marvin 26.1 7 2026-09-18 +C00533 InChI InChI=1S/NO/c1-2 NO 0 Marvin 26.1 7 2026-09-18 +C00533 InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00534 SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-18 +C00534 InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-18 +C00534 InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00535 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +C00535 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +C00535 InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 +C00536 SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO10P3 -4 Marvin 26.1 7 2026-09-18 +C00536 InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 HO10P3 -4 Marvin 26.1 7 2026-09-18 +C00536 InChIKey UNXRWKVEANCORM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C00538 SMILE [*]C(=O)C=O C2HO2 0 Marvin 26.1 7 2026-09-18 +C00539 SMILE [O-]C(=O)c1ccccc1 C7H5O2 -1 Marvin 26.1 7 2026-09-18 +C00539 InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5O2 -1 Marvin 26.1 7 2026-09-18 +C00539 InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00540 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00540 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00540 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 +C00541 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +C00541 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +C00541 InChIKey ASARMUCNOOHMLO-FSANSEACSA-L Marvin 26.1 7 2026-09-18 +C00542 SMILE [NH3+]C(CCSCC([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C00542 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C00542 InChIKey ILRYLPWNYFXEMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00543 SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-18 +C00543 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 +C00543 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00544 SMILE Oc1ccc(O)c(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C00544 InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C00544 InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00545 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C00545 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C00545 InChIKey QXKAIJAYHKCRRA-YVZJFKFKSA-M Marvin 26.1 7 2026-09-18 +C00546 SMILE CC(=O)C=O C3H4O2 0 Marvin 26.1 7 2026-09-18 +C00546 InChI InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 C3H4O2 0 Marvin 26.1 7 2026-09-18 +C00546 InChIKey AIJULSRZWUXGPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00547 SMILE [NH3+]C[C@H](O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +C00547 InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +C00547 InChIKey SFLSHLFXELFNJZ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C00548 SMILE CC(=O)Oc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C00548 InChI InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C00548 InChIKey IPBVNPXQWQGGJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00550 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H48N2O6P 0 Marvin 26.1 7 2026-09-18 +C00552 SMILE O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 +C00552 InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ C4H4O6 -2 Marvin 26.1 7 2026-09-18 +C00552 InChIKey FEWJPZIEWOKRBE-XIXRPRMCSA-L Marvin 26.1 7 2026-09-18 +C00553 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O C10H20O 0 Marvin 26.1 7 2026-09-18 +C00553 InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-18 +C00553 InChIKey NOOLISFMXDJSKH-UTLUCORTSA-N Marvin 26.1 7 2026-09-18 +C00555 SMILE [NH3+]CCCC=O C4H10NO 1 Marvin 26.1 7 2026-09-18 +C00555 InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 +C00555 InChIKey DZQLQEYLEYWJIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00556 SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-18 +C00556 InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-18 +C00556 InChIKey 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InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 C8H7NO 0 Marvin 26.1 7 2026-09-18 +C00561 InChIKey NNICRUQPODTGRU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C00563 SMILE CC(C)C[C@H](NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C23H31N3O10P -3 Marvin 26.1 7 2026-09-18 +C00563 InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-3/t12-,16-,17-,18-,19+,20+,23-/m0/s1 C23H31N3O10P -3 Marvin 26.1 7 2026-09-18 +C00563 InChIKey ZPHBZEQOLSRPAK-XLCYBJAPSA-K Marvin 26.1 7 2026-09-18 +C00565 SMILE C[NH+](C)C C3H10N 1 Marvin 26.1 7 2026-09-18 +C00565 InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 +C00565 InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00566 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 +C00566 InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27-/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 +C00566 InChIKey IHVFHZGGMJDGGZ-OZHIPCIHSA-G Marvin 26.1 7 2026-09-18 +C00568 SMILE Nc1ccc(cc1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +C00568 InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +C00568 InChIKey ALYNCZNDIQEVRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00570 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 +C00570 InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 +C00570 InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 +C00571 SMILE [NH3+]C1CCCCC1 C6H14N 1 Marvin 26.1 7 2026-09-18 +C00571 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C6H14N 1 Marvin 26.1 7 2026-09-18 +C00571 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00574 SMILE C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +C00575 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +C00575 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +C00575 InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +C00576 SMILE C[N+](C)(C)CC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 +C00576 InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 +C00576 InChIKey SXKNCCSPZDCRFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00577 SMILE OC[C@@H](O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +C00577 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 C3H6O3 0 Marvin 26.1 7 2026-09-18 +C00577 InChIKey MNQZXJOMYWMBOU-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C00579 SMILE OC(=N)CCCCC(S)CCS C8H17NOS2 0 Marvin 26.1 7 2026-09-18 +C00579 InChI InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10) C8H17NOS2 0 Marvin 26.1 7 2026-09-18 +C00579 InChIKey VLYUGYAKYZETRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00580 SMILE CSC C2H6S 0 Marvin 26.1 7 2026-09-18 +C00580 InChI InChI=1S/C2H6S/c1-3-2/h1-2H3 C2H6S 0 Marvin 26.1 7 2026-09-18 +C00580 InChIKey QMMFVYPAHWMCMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00581 SMILE NC(=[NH2+])NCC([O-])=O C3H7N3O2 0 Marvin 26.1 7 2026-09-18 +C00581 InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C3H7N3O2 0 Marvin 26.1 7 2026-09-18 +C00581 InChIKey BPMFZUMJYQTVII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00582 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccccc1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00582 InChI InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00582 InChIKey ZIGIFDRJFZYEEQ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +C00583 SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 +C00583 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-18 +C00583 InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00584 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C00584 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C00584 InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-18 +C00585 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 +C00586 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C00586 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C00586 InChIKey PMMURAAUARKVCB-CERMHHMHSA-N Marvin 26.1 7 2026-09-18 +C00587 SMILE Oc1cccc(c1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 +C00587 InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 +C00587 InChIKey IJFXRHURBJZNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00588 SMILE C[N+](C)(C)CCOP([O-])([O-])=O C5H13NO4P -1 Marvin 26.1 7 2026-09-18 +C00588 InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C5H13NO4P -1 Marvin 26.1 7 2026-09-18 +C00588 InChIKey YHHSONZFOIEMCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00590 SMILE COc1cc(\C=C\CO)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-18 +C00590 InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ C10H12O3 0 Marvin 26.1 7 2026-09-18 +C00590 InChIKey JMFRWRFFLBVWSI-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +C00591 SMILE 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InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C00695 InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-M Marvin 26.1 7 2026-09-18 +C00696 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C00696 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C00696 InChIKey BHMBVRSPMRCCGG-OUTUXVNYSA-M Marvin 26.1 7 2026-09-18 +C00697 SMILE N#N N2 0 Marvin 26.1 7 2026-09-18 +C00697 InChI InChI=1S/N2/c1-2 N2 0 Marvin 26.1 7 2026-09-18 +C00697 InChIKey IJGRMHOSHXDMSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00698 SMILE [Cl-] Cl -1 Marvin 26.1 7 2026-09-18 +C00698 InChI InChI=1S/ClH/h1H/p-1 Cl 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InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +C00735 InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-18 +C00736 SMILE [NH3+]C(CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +C00736 InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +C00736 InChIKey XUJNEKJLAYXESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00737 SMILE OC[C@H]1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00737 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00737 InChIKey WQZGKKKJIJFFOK-KNZZERQRSA-N Marvin 26.1 7 2026-09-18 +C00738 SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00738 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00738 InChIKey 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SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-18 +C00744 InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-18 +C00744 InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-18 +C00745 SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C00745 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C00745 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InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 C10H30N4 4 Marvin 26.1 7 2026-09-18 +C00750 InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +C00751 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50 0 Marvin 26.1 7 2026-09-18 +C00751 InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ C30H50 0 Marvin 26.1 7 2026-09-18 +C00751 InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N Marvin 26.1 7 2026-09-18 +C00753 SMILE [W] W 0 Marvin 26.1 7 2026-09-18 +C00753 InChI InChI=1S/W W 0 Marvin 26.1 7 2026-09-18 +C00753 InChIKey WFKWXMTUELFFGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00755 SMILE COc1cc(C=O)ccc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 +C00755 InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C00755 InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00756 SMILE CCCCCCCCO C8H18O 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InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 C16H22O8 0 Marvin 26.1 7 2026-09-18 +C00761 InChIKey SFLMUHDGSQZDOW-FAOXUISGSA-N Marvin 26.1 7 2026-09-18 +C00762 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H28O5 0 Marvin 26.1 7 2026-09-18 +C00762 InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 +C00762 InChIKey MFYSYFVPBJMHGN-ZPOLXVRWSA-N Marvin 26.1 7 2026-09-18 +C00763 SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +C00763 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +C00763 InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +C00764 SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00764 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00764 InChIKey LKDRXBCSQODPBY-IANNHFEVSA-N Marvin 26.1 7 2026-09-18 +C00765 SMILE C[C@H]1[C@H]2[C@@H](O[C@]11CCC(C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C C56H92O29 0 Marvin 26.1 7 2026-09-18 +C00765 InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 C56H92O29 0 Marvin 26.1 7 2026-09-18 +C00765 InChIKey UVYVLBIGDKGWPX-QYLWGQLPSA-N Marvin 26.1 7 2026-09-18 +C00766 SMILE O=C1CC(Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +C00766 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-18 +C00766 InChIKey ZONYXWQDUYMKFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00767 SMILE OC(C(O)C(O)C([O-])=O)C(O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 +C00767 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2 C6H8O8 -2 Marvin 26.1 7 2026-09-18 +C00767 InChIKey DSLZVSRJTYRBFB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00768 SMILE [NH3+]C(Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +C00768 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +C00768 InChIKey HNDVDQJCIGZPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00770 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00770 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00770 InChIKey RGHNJXZEOKUKBD-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 +C00772 SMILE CC1(O)CC(O)OC(=O)C1 C6H10O4 0 Marvin 26.1 7 2026-09-18 +C00772 InChI InChI=1S/C6H10O4/c1-6(9)2-4(7)10-5(8)3-6/h4,7,9H,2-3H2,1H3 C6H10O4 0 Marvin 26.1 7 2026-09-18 +C00772 InChIKey IWRRRSOSYPFCDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00773 SMILE CC(C)CC(N=C([O-])[C@H](C)N=C([O-])CC(O)C(CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@@H](N=C([O-])CC(C)C)C(C)C)C(C)C)C(O)CC([O-])=O C34H57N5O9 -6 Marvin 26.1 7 2026-09-18 +C00773 InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-6/t22-,23?,24?,25?,26?,30-,31-/m0/s1 C34H57N5O9 -6 Marvin 26.1 7 2026-09-18 +C00773 InChIKey FAXGPCHRFPCXOO-JHTFMCFMSA-H Marvin 26.1 7 2026-09-18 +C00774 SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +C00774 InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-18 +C00774 InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00777 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +C00777 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 +C00777 InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-M Marvin 26.1 7 2026-09-18 +C00778 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 +C00779 SMILE O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +C00779 InChI InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +C00779 InChIKey RTWVXIIKUFSDJB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C00780 SMILE [NH3+]CCc1c[nH]c2ccc(O)cc12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +C00780 InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +C00780 InChIKey QZAYGJVTTNCVMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00783 SMILE C[NH+]1C2CCC1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-18 +C00783 InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1 C8H14NO 1 Marvin 26.1 7 2026-09-18 +C00783 InChIKey QQXLDOJGLXJCSE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00785 SMILE [O-]C(=O)\C=C\c1cnc[nH]1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C00785 InChI InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C00785 InChIKey LOIYMIARKYCTBW-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +C00786 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C00786 InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C00786 InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C00788 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +C00788 InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +C00788 InChIKey UCTWMZQNUQWSLP-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +C00789 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +C00789 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +C00789 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-18 +C00791 SMILE CN1CC([O-])=NC1=[NH2+] C4H7N3O 0 Marvin 26.1 7 2026-09-18 +C00791 InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C4H7N3O 0 Marvin 26.1 7 2026-09-18 +C00791 InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00792 SMILE NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +C00792 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +C00792 InChIKey ODKSFYDXXFIFQN-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 +C00793 SMILE [NH3+][C@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +C00793 InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +C00793 InChIKey XUJNEKJLAYXESH-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +C00794 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +C00794 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +C00794 InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 +C00795 SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00795 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00795 InChIKey LKDRXBCSQODPBY-OEXCPVAWSA-N Marvin 26.1 7 2026-09-18 +C00796 SMILE [O-]C1=C(CC2=C([O-])c3ccccc3OC2=O)C(=O)Oc2ccccc12 C19H10O6 -2 Marvin 26.1 7 2026-09-18 +C00796 InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2/p-2 C19H10O6 -2 Marvin 26.1 7 2026-09-18 +C00796 InChIKey DOBMPNYZJYQDGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00797 SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-18 +C00797 InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 +C00797 InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00798 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00798 InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00798 InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-18 +C00799 SMILE O=C1C(=COc2ccccc12)c1ccccc1 C15H10O2 0 Marvin 26.1 7 2026-09-18 +C00799 InChI InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H C15H10O2 0 Marvin 26.1 7 2026-09-18 +C00799 InChIKey GOMNOOKGLZYEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00800 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00800 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00800 InChIKey RGHNJXZEOKUKBD-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 +C00801 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 +C00802 SMILE OC(=[NH+]C([O-])=N)C([O-])=O C3H3N2O4 -1 Marvin 26.1 7 2026-09-18 +C00802 InChI InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 C3H3N2O4 -1 Marvin 26.1 7 2026-09-18 +C00802 InChIKey UWBHMRBRLOJJAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00803 SMILE CCCCC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +C00803 InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +C00803 InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00804 SMILE [O-]C(=O)C#C C3HO2 -1 Marvin 26.1 7 2026-09-18 +C00804 InChI InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1 C3HO2 -1 Marvin 26.1 7 2026-09-18 +C00804 InChIKey UORVCLMRJXCDCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00805 SMILE Oc1ccccc1C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 +C00805 InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 +C00805 InChIKey YGSDEFSMJLZEOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00806 SMILE [NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +C00806 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +C00806 InChIKey QIVBCDIJIAJPQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00808 SMILE CC1(C)C2CC[C@@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C00808 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C00808 InChIKey DSSYKIVIOFKYAU-MHPPCMCBSA-N Marvin 26.1 7 2026-09-18 +C00809 SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C00809 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +C00809 InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00810 SMILE C[C@@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +C00810 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 +C00810 InChIKey ROWKJAVDOGWPAT-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C00811 SMILE Oc1ccc(\C=C\C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C00811 InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C00811 InChIKey NGSWKAQJJWESNS-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-18 +C00812 SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +C00813 SMILE [O-]C1=NC(=O)[NH+]=C([O-])C1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 +C00813 InChI InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 +C00813 InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00814 SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-18 +C00814 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +C00814 InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00815 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C00815 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C00815 InChIKey XFTRTWQBIOMVPK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00817 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00817 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00817 InChIKey RGHNJXZEOKUKBD-AIHAYLRMSA-M Marvin 26.1 7 2026-09-18 +C00818 SMILE O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 +C00818 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C6H8O8 -2 Marvin 26.1 7 2026-09-18 +C00818 InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L Marvin 26.1 7 2026-09-18 +C00819 SMILE [NH3+][C@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C00819 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C00819 InChIKey ZDXPYRJPNDTMRX-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +C00820 SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +C00820 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +C00820 InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-18 +C00822 SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-18 +C00822 InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 +C00822 InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C00823 SMILE CCCCCCCCCCCCCCCCO C16H34O 0 Marvin 26.1 7 2026-09-18 +C00823 InChI InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 C16H34O 0 Marvin 26.1 7 2026-09-18 +C00823 InChIKey BXWNKGSJHAJOGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00825 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-18 +C00825 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-18 +C00825 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-18 +C00826 SMILE [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-18 +C00826 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-18 +C00826 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-18 +C00827 SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C00827 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C00827 InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-18 +C00829 SMILE c1ccc2ccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-18 +C00829 InChI InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-18 +C00829 InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00830 SMILE [O-]C(=O)C(=O)C([O-])=O C3O5 -2 Marvin 26.1 7 2026-09-18 +C00830 InChI InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 C3O5 -2 Marvin 26.1 7 2026-09-18 +C00830 InChIKey XEEVLJKYYUVTRC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00831 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 +C00831 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 +C00831 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +C00832 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-18 +C00832 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-18 +C00832 InChIKey UOZODPSAJZTQNH-LSWIJEOBSA-S Marvin 26.1 7 2026-09-18 +C00835 SMILE C[C@H](O)C(=O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O3 0 Marvin 26.1 7 2026-09-18 +C00835 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1 C9H11N5O3 0 Marvin 26.1 7 2026-09-18 +C00835 InChIKey VPVOXUSPXFPWBN-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C00836 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 +C00836 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 +C00836 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 +C00837 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O C8H20N6O4 2 Marvin 26.1 7 2026-09-18 +C00837 InChI InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6- C8H20N6O4 2 Marvin 26.1 7 2026-09-18 +C00837 InChIKey MSXMXWJPFIDEMT-FAEUDGQSSA-P Marvin 26.1 7 2026-09-18 +C00839 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C00841 SMILE Oc1c2OC(=O)C=Cc2cc2ccoc12 C11H6O4 0 Marvin 26.1 7 2026-09-18 +C00841 InChI InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H C11H6O4 0 Marvin 26.1 7 2026-09-18 +C00841 InChIKey JWVYQQGERKEAHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00842 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C00842 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C00842 InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-18 +C00843 SMILE CC(C)[C@@H]1CC[C@@H](C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-18 +C00843 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C00843 InChIKey NFLGAXVYCFJBMK-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +C00844 SMILE OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 +C00844 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 +C00844 InChIKey ZKSZEJFBGODIJW-GMDXDWKASA-N Marvin 26.1 7 2026-09-18 +C00845 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 +C00845 InChI InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-6/t15-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 +C00845 InChIKey IIKOXWXMCPEVLL-DJVIHCHSSA-H Marvin 26.1 7 2026-09-18 +C00846 SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +C00846 InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +C00846 InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00847 SMILE Cc1[nH+]cc(CO)c(C([O-])=O)c1[O-] C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C00847 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C00847 InChIKey HXACOUQIXZGNBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00848 SMILE CC1(C)OC2(C)CCC1CC2=O C10H16O2 0 Marvin 26.1 7 2026-09-18 +C00848 InChI InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C00848 InChIKey CCBAAZXPXFYPBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00849 SMILE CCOC(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +C00849 InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +C00849 InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00850 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +C00850 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +C00850 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00852 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 +C00852 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 +C00852 InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-18 +C00853 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +C00853 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +C00853 InChIKey OMAOKVYASDIYQG-FSANSEACSA-L Marvin 26.1 7 2026-09-18 +C00854 SMILE OC1CCCCC1 C6H12O 0 Marvin 26.1 7 2026-09-18 +C00854 InChI InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 C6H12O 0 Marvin 26.1 7 2026-09-18 +C00854 InChIKey HPXRVTGHNJAIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00855 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +C00855 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +C00855 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +C00857 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +C00857 InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +C00857 InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-18 +C00858 SMILE COc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C16H11O4 -1 Marvin 26.1 7 2026-09-18 +C00858 InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 +C00858 InChIKey HKQYGTCOTHHOMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00859 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 +C00859 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +C00859 InChIKey JLJLRLWOEMWYQK-SNTJWBGVSA-M Marvin 26.1 7 2026-09-18 +C00860 SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 +C00860 InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 +C00860 InChIKey ZQISRDCJNBUVMM-YFKPBYRVSA-P Marvin 26.1 7 2026-09-18 +C00861 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +C00861 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C00861 InChIKey QZNPNKJXABGCRC-FUTKDDECSA-N Marvin 26.1 7 2026-09-18 +C00862 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +C00862 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23?,24?,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +C00862 InChIKey CKRUWFDORAQSRC-HDLCADABSA-G Marvin 26.1 7 2026-09-18 +C00863 SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +C00864 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=O C9H15NO5 -2 Marvin 26.1 7 2026-09-18 +C00864 InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-2/t7-/m0/s1 C9H15NO5 -2 Marvin 26.1 7 2026-09-18 +C00864 InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +C00865 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 +C00869 SMILE CCCCCCCCCCCCCCCCC(=O)C([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +C00869 InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +C00869 InChIKey JUCAMRNDACLKGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00870 SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-18 +C00870 InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-18 +C00870 InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00872 SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +C00872 InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +C00872 InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00873 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 +C00873 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 +C00873 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-18 +C00875 SMILE [O-]C(=O)C1=C(C[*])CS[C@@H]2[C@H](N[*])C(=O)N12 C8H7N2O3S -1 Marvin 26.1 7 2026-09-18 +C00876 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(O)cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H29N5O18P -7 Marvin 26.1 7 2026-09-18 +C00876 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-7/t12-,16-,17-,19-,20+,23-/m0/s1 C29H29N5O18P -7 Marvin 26.1 7 2026-09-18 +C00876 InChIKey GEHSZWRGPHDXJO-NALJQGANSA-G Marvin 26.1 7 2026-09-18 +C00877 SMILE C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00877 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00877 InChIKey KFWWCMJSYSSPSK-PAXLJYGASA-I Marvin 26.1 7 2026-09-18 +C00878 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C00878 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C00878 InChIKey QXKAIJAYHKCRRA-JJYYJPOSSA-M Marvin 26.1 7 2026-09-18 +C00879 SMILE O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 +C00879 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- C6H8O8 -2 Marvin 26.1 7 2026-09-18 +C00879 InChIKey DSLZVSRJTYRBFB-DUHBMQHGSA-L Marvin 26.1 7 2026-09-18 +C00880 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00880 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +C00880 InChIKey RGHNJXZEOKUKBD-MGCNEYSASA-M Marvin 26.1 7 2026-09-18 +C00881 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O4 -1 Marvin 26.1 7 2026-09-18 +C00881 InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/p-1/t5-,6+,8+/m0/s1 C9H12N3O4 -1 Marvin 26.1 7 2026-09-18 +C00881 InChIKey CKTSBUTUHBMZGZ-SHYZEUOFSA-M Marvin 26.1 7 2026-09-18 +C00882 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(O)=NCCC([O-])=NCCS C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-18 +C00882 InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-18 +C00882 InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-L Marvin 26.1 7 2026-09-18 +C00883 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +C00883 InChI InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +C00883 InChIKey OMDQUFIYNPYJFM-XKDAHURESA-N Marvin 26.1 7 2026-09-18 +C00884 SMILE [NH3+]CCCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 +C00884 InChI InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 +C00884 InChIKey CCLQKVKJOGVQLU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +C00885 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 +C00885 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 +C00885 InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +C00887 SMILE [N-]=[N+]=O N2O 0 Marvin 26.1 7 2026-09-18 +C00887 InChI InChI=1S/N2O/c1-2-3 N2O 0 Marvin 26.1 7 2026-09-18 +C00887 InChIKey GQPLMRYTRLFLPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00888 SMILE CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00888 InChI InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00888 InChIKey RXUATCUKICAIOA-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +C00891 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O C21H34O 0 Marvin 26.1 7 2026-09-18 +C00891 InChI InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H34O 0 Marvin 26.1 7 2026-09-18 +C00891 InChIKey UJWPMRYSXHLYMB-GCOKGBOCSA-N Marvin 26.1 7 2026-09-18 +C00892 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO C21H36O 0 Marvin 26.1 7 2026-09-18 +C00892 InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 +C00892 InChIKey DBMUNIJZUYVPCQ-GCOKGBOCSA-N Marvin 26.1 7 2026-09-18 +C00893 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +C00894 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00894 InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C00894 InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +C00896 SMILE Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)CCl C14H22ClN2O3S 1 Marvin 26.1 7 2026-09-18 +C00896 InChI InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/p+1/t13-/m0/s1 C14H22ClN2O3S 1 Marvin 26.1 7 2026-09-18 +C00896 InChIKey RDFCSSHDJSZMTQ-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +C00897 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C00897 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C00897 InChIKey GUBGYTABKSRVRQ-ASMJPISFSA-N Marvin 26.1 7 2026-09-18 +C00898 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 +C00898 InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-18 +C00898 InChIKey FEWJPZIEWOKRBE-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 +C00899 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +C00899 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 +C00899 InChIKey FPIPGXGPPPQFEQ-IOUUIBBYSA-N Marvin 26.1 7 2026-09-18 +C00900 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C00900 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C00900 InChIKey NMDWGEGFJUBKLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00902 SMILE CCCCC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C00902 InChI InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C00902 InChIKey XNIHZNNZJHYHLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00903 SMILE O=C\C=C\c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-18 +C00903 InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ C9H8O 0 Marvin 26.1 7 2026-09-18 +C00903 InChIKey KJPRLNWUNMBNBZ-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +C00904 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C00904 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26?/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C00904 InChIKey XYGOWHUIVNMEIA-NOUMMWROSA-H Marvin 26.1 7 2026-09-18 +C00905 SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C00905 InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C00905 InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-18 +C00906 SMILE CC1C[NH+]=C([O-])N=C1[O-] C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C00906 InChI InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/p-1 C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C00906 InChIKey NBAKTGXDIBVZOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00908 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-18 +C00908 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-18 +C00908 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-18 +C00909 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C00909 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C00909 InChIKey UFPQIRYSPUYQHK-WAQVJNLQSA-M Marvin 26.1 7 2026-09-18 +C00911 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 +C00913 SMILE Cn1cnc(N)c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 +C00913 InChI InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 +C00913 InChIKey FSASIHFSFGAIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00915 SMILE C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1 C24H22N2 2 Marvin 26.1 7 2026-09-18 +C00915 InChI InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C24H22N2 2 Marvin 26.1 7 2026-09-18 +C00915 InChIKey LUAZZOXZPVVGSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00916 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 +C00916 InChI InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 +C00916 InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-18 +C00918 SMILE OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-18 +C00918 InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/p-1/t8-,9-/m1/s1 C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-18 +C00918 InChIKey WIIZWVCIJKGZOK-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 +C00919 SMILE C[N+](C)(C)CCO[S-](=O)(=O)=O C5H13NO4S 0 Marvin 26.1 7 2026-09-18 +C00919 InChI InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 C5H13NO4S 0 Marvin 26.1 7 2026-09-18 +C00919 InChIKey WXCQAWGXWVRCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00920 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC([O-])=NCCSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-18 +C00920 InChI InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-8/t15-,16-,17+,22+,23+,24?,29+/m0/s1 C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-18 +C00920 InChIKey JYKWMJBUIXNJOG-JHKACSFWSA-F Marvin 26.1 7 2026-09-18 +C00921 SMILE [O-]C(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 +C00921 InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 +C00921 InChIKey WBFYVDCHGVNRBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00922 SMILE C\C(=C(/C)C([O-])=O)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +C00922 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C6H6O4 -2 Marvin 26.1 7 2026-09-18 +C00922 InChIKey CGBYBGVMDAPUIH-ARJAWSKDSA-L Marvin 26.1 7 2026-09-18 +C00927 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +C00927 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +C00927 InChIKey CTNZOGJNVIFEBA-MOKAZRKYSA-L Marvin 26.1 7 2026-09-18 +C00928 SMILE OCCS C2H6OS 0 Marvin 26.1 7 2026-09-18 +C00928 InChI InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C2H6OS 0 Marvin 26.1 7 2026-09-18 +C00928 InChIKey DGVVWUTYPXICAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00931 SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +C00931 InChI InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +C00931 InChIKey QSHWIQZFGQKFMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00933 SMILE COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O C16H24NO5 1 Marvin 26.1 7 2026-09-18 +C00933 InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C16H24NO5 1 Marvin 26.1 7 2026-09-18 +C00933 InChIKey HUJXHFRXWWGYQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00935 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C00935 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C00935 InChIKey DQQDLYVHOTZLOR-MGYZEILKSA-K Marvin 26.1 7 2026-09-18 +C00936 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00936 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00936 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-18 +C00937 SMILE C[C@@H](O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-18 +C00937 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1 C3H6O2 0 Marvin 26.1 7 2026-09-18 +C00937 InChIKey BSABBBMNWQWLLU-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C00939 SMILE NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=[NH2+])N1 C10H15N6O4 1 Marvin 26.1 7 2026-09-18 +C00939 InChI InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/p+1/t3-,5-,6-,9-/m1/s1 C10H15N6O4 1 Marvin 26.1 7 2026-09-18 +C00939 InChIKey ZDTFMPXQUSBYRL-UUOKFMHZSA-O Marvin 26.1 7 2026-09-18 +C00940 SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +C00940 InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +C00940 InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C00941 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +C00941 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +C00941 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +C00942 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +C00942 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +C00942 InChIKey RADVDWBQJKCARX-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +C00943 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 +C00943 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 +C00943 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +C00944 SMILE O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-18 +C00944 InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-18 +C00944 InChIKey WVMWZWGZRAXUBK-SYTVJDICSA-M Marvin 26.1 7 2026-09-18 +C00946 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +C00946 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +C00946 InChIKey QDFHPFSBQFLLSW-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +C00950 SMILE O[C@@H](CS)[C@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +C00950 InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +C00950 InChIKey VHJLVAABSRFDPM-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 +C00951 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O2 0 Marvin 26.1 7 2026-09-18 +C00951 InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C18H24O2 0 Marvin 26.1 7 2026-09-18 +C00951 InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N Marvin 26.1 7 2026-09-18 +C00954 SMILE [O-]C(=O)Cc1c[nH]c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 +C00954 InChI InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 +C00954 InChIKey SEOVTRFCIGRIMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00955 SMILE OCCc1c[nH]c2ccccc12 C10H11NO 0 Marvin 26.1 7 2026-09-18 +C00955 InChI InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 C10H11NO 0 Marvin 26.1 7 2026-09-18 +C00955 InChIKey MBBOMCVGYCRMEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00956 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +C00956 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +C00956 InChIKey OYIFNHCXNCRBQI-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C00957 SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-18 +C00957 InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-18 +C00957 InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00958 SMILE C[N+](C)(C)CCOP([O-])(=O)OCC(CO\C=C/[*])OC([*])=O C11H20NO7P 0 Marvin 26.1 7 2026-09-18 +C00959 SMILE CCCCC[C@H](O)\C=C\C1=C(CCCCCCC([O-])=O)C(=O)CC1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C00959 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C00959 InChIKey YBHMPNRDOVPQIN-VSOYFRJCSA-M Marvin 26.1 7 2026-09-18 +C00961 SMILE COc1cc2O[C@H]3OC=C[C@H]3c2c2Oc3cccc(O)c3C(=O)c12 C18H12O6 0 Marvin 26.1 7 2026-09-18 +C00961 InChI InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 C18H12O6 0 Marvin 26.1 7 2026-09-18 +C00961 InChIKey UTSVPXMQSFGQTM-DCXZOGHSSA-N Marvin 26.1 7 2026-09-18 +C00962 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00962 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00962 InChIKey WQZGKKKJIJFFOK-FPRJBGLDSA-N Marvin 26.1 7 2026-09-18 +C00963 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C00964 SMILE CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C00964 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C00964 InChIKey BAVONGHXFVOKBV-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +C00966 SMILE CC(C)(CO)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C00966 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C00966 InChIKey PKVVTUWHANFMQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00968 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@@H]2OP([O-])(=O)OC[C@H]2O1 C10H12N5O5P 0 Marvin 26.1 7 2026-09-18 +C00968 InChI InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1 C10H12N5O5P 0 Marvin 26.1 7 2026-09-18 +C00968 InChIKey MKMZAENVDZADSW-RRKCRQDMSA-N Marvin 26.1 7 2026-09-18 +C00969 SMILE OCCC=O C3H6O2 0 Marvin 26.1 7 2026-09-18 +C00969 InChI InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 C3H6O2 0 Marvin 26.1 7 2026-09-18 +C00969 InChIKey AKXKFZDCRYJKTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00971 SMILE Cc1ncc2COC(=O)c2c1O C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C00971 InChI InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C00971 InChIKey HHPDVQLBYQFYFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00972 SMILE [O-]C(=O)C(=O)C[*] C3H2O3 -1 Marvin 26.1 7 2026-09-18 +C00974 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C00974 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C00974 InChIKey PADQINQHPQKXNL-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +C00975 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 +C00975 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-18 +C00975 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +C00976 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 +C00976 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 +C00976 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-18 +C00977 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-18 +C00977 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 +C00977 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +C00978 SMILE CC(O)=NCCc1c[nH]c2ccc(O)cc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +C00978 InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +C00978 InChIKey MVAWJSIDNICKHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00979 SMILE CC(=O)OC[C@H]([NH3+])C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +C00979 InChI InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 +C00979 InChIKey VZXPDPZARILFQX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C00982 SMILE Oc1ccc(cc1)C1=CN2C(=O)C(Cc3ccccc3)=NC2=C(Cc2ccccc2)N1 C26H21N3O2 0 Marvin 26.1 7 2026-09-18 +C00982 InChI InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 C26H21N3O2 0 Marvin 26.1 7 2026-09-18 +C00982 InChIKey KAEGGIFPLJZUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00984 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00984 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C00984 InChIKey WQZGKKKJIJFFOK-PHYPRBDBSA-N Marvin 26.1 7 2026-09-18 +C00985 SMILE [O-]C(=O)c1ccc([Hg][*])cc1 C7H4HgO2 -1 Marvin 26.1 7 2026-09-18 +C00986 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 +C00986 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 +C00986 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C00988 SMILE [O-]C(=O)COP([O-])([O-])=O C2H2O6P -3 Marvin 26.1 7 2026-09-18 +C00988 InChI InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3 C2H2O6P -3 Marvin 26.1 7 2026-09-18 +C00988 InChIKey ASCFNMCAHFUBCO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C00989 SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C00989 InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C00989 InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C00990 SMILE [NH3+]CCCCC(O)=N C5H13N2O 1 Marvin 26.1 7 2026-09-18 +C00990 InChI InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 +C00990 InChIKey OTIAVLWNTIXJDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C00992 SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 +C00992 InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 +C00992 InChIKey YOZNUFWCRFCGIH-UVKKECPRSA-L Marvin 26.1 7 2026-09-18 +C00993 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C00993 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C00993 InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +C00994 SMILE C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C13H12O8 -2 Marvin 26.1 7 2026-09-18 +C00994 InChI InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/p-2/t7-,8-,13+/m1/s1 C13H12O8 -2 Marvin 26.1 7 2026-09-18 +C00994 InChIKey LNGMWZFHTXFDNM-RBDZCENOSA-L Marvin 26.1 7 2026-09-18 +C01001 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +C01001 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25?,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +C01001 InChIKey RGBIJPWAWLXPOC-NBAFEDJBSA-E Marvin 26.1 7 2026-09-18 +C01002 SMILE OCC1OC(OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C01002 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C01002 InChIKey HXXFSFRBOHSIMQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01003 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C01004 SMILE C[n+]1cccc(c1)C([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 +C01004 InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 +C01004 InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01005 SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +C01005 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +C01005 InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +C01007 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H22N4O6 0 Marvin 26.1 7 2026-09-18 +C01007 InChI InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1 C17H22N4O6 0 Marvin 26.1 7 2026-09-18 +C01007 InChIKey SGSVWAYHEWEQET-SCRDCRAPSA-N Marvin 26.1 7 2026-09-18 +C01008 SMILE C[S+](C)C C3H9S 1 Marvin 26.1 7 2026-09-18 +C01008 InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 C3H9S 1 Marvin 26.1 7 2026-09-18 +C01008 InChIKey NRZWQKGABZFFKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01009 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C01009 InChI InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/p-3/t6-,7-,8-,10-,11+,12-,13-,14-/m1/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C01009 InChIKey MEJLHDUXDMCALH-GUBZJDGZSA-K Marvin 26.1 7 2026-09-18 +C01010 SMILE [O-]C(=[NH2+])NC([O-])=O C2H3N2O3 -1 Marvin 26.1 7 2026-09-18 +C01010 InChI InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1 C2H3N2O3 -1 Marvin 26.1 7 2026-09-18 +C01010 InChIKey AVWRKZWQTYIKIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01011 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C01011 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26+/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C01011 InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-H Marvin 26.1 7 2026-09-18 +C01012 SMILE CC1(C)COC(=O)[C@@H]1O C6H10O3 0 Marvin 26.1 7 2026-09-18 +C01012 InChI InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +C01012 InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C01013 SMILE OCCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 +C01013 InChI InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 +C01013 InChIKey ALRHLSYJTWAHJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01014 SMILE CC(C)c1cccc(O)c1O C9H12O2 0 Marvin 26.1 7 2026-09-18 +C01014 InChI InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 +C01014 InChIKey XLZHGKDRKSKCAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01015 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C01015 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C01015 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C01016 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +C01017 SMILE [NH3+]C(Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +C01017 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +C01017 InChIKey LDCYZAJDBXYCGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01018 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01018 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01018 InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 +C01019 SMILE C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01019 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01019 InChIKey SHZGCJCMOBCMKK-DHVFOXMCSA-N Marvin 26.1 7 2026-09-18 +C01020 SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +C01020 InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +C01020 InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01021 SMILE [NH3+][C@@H](C[*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +C01023 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-18 +C01023 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-18 +C01023 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 +C01024 SMILE OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 +C01024 InChI InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 +C01024 InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C01025 SMILE OO[*] HO2 0 Marvin 26.1 7 2026-09-18 +C01026 SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C01026 InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C01026 InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01028 SMILE [NH3+][C@@H](CCCCNO)C([O-])=O C6H14N2O3 0 Marvin 26.1 7 2026-09-18 +C01028 InChI InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C6H14N2O3 0 Marvin 26.1 7 2026-09-18 +C01028 InChIKey FZQOIMPLZAYIKU-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C01029 SMILE CC(O)=NCCCC[NH2+]CCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 +C01029 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 +C01029 InChIKey FONIWJIDLJEJTL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C01031 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 +C01031 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 +C01031 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C01032 SMILE O[C@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +C01033 SMILE CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C01033 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14?,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C01033 InChIKey LYNVNYDEQMMNMZ-XGXNYEOVSA-I Marvin 26.1 7 2026-09-18 +C01034 SMILE CC12CCCC1C1CC=C3CC(=O)CCC3(C)C1CC2 C19H28O 0 Marvin 26.1 7 2026-09-18 +C01034 InChI InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,15-17H,3-4,6-12H2,1-2H3 C19H28O 0 Marvin 26.1 7 2026-09-18 +C01034 InChIKey BTWXCZBMTLSXQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01035 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-18 +C01035 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-18 +C01035 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01036 SMILE [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C01036 InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C01036 InChIKey GACSIVHAIFQKTC-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +C01037 SMILE CC([NH3+])C([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +C01037 InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +C01037 InChIKey KCEGBPIYGIWCDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01040 SMILE OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +C01040 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +C01040 InChIKey SXZYCXMUPBBULW-SKNVOMKLSA-N Marvin 26.1 7 2026-09-18 +C01041 SMILE OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 +C01041 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +C01041 InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-M Marvin 26.1 7 2026-09-18 +C01042 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +C01042 InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +C01042 InChIKey OTCCIMWXFLJLIA-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +C01043 SMILE CN(CC([O-])=O)C([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C01043 InChI InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C01043 InChIKey SREKYKXYSQMOIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01044 SMILE [O-]C=N[C@@H](CC([O-])=O)C([O-])=O C5H4NO5 -3 Marvin 26.1 7 2026-09-18 +C01044 InChI InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/t3-/m0/s1 C5H4NO5 -3 Marvin 26.1 7 2026-09-18 +C01044 InChIKey MQUUQXIFCBBFDP-VKHMYHEASA-K Marvin 26.1 7 2026-09-18 +C01045 SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +C01045 InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +C01045 InChIKey ADZLWSMFHHHOBV-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +C01046 SMILE C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +C01046 InChI InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +C01046 InChIKey XLBVNMSMFQMKEY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C01047 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +C01047 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +C01047 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C01050 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +C01050 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +C01050 InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-18 +C01051 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +C01051 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +C01051 InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C01053 SMILE CC(C)(C=O)[C@@H](O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C01053 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C01053 InChIKey HVMPYIKTQSOMHA-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C01054 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +C01054 InChI InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C01054 InChIKey QYIMSPSDBYKPPY-RSKUXYSASA-N Marvin 26.1 7 2026-09-18 +C01056 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +C01056 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +C01056 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +C01059 SMILE Oc1ccc(O)nc1 C5H5NO2 0 Marvin 26.1 7 2026-09-18 +C01059 InChI InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 +C01059 InChIKey CHGPEDOMXOLANF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01060 SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 +C01060 InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 +C01060 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C01061 SMILE [O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C01061 InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C01061 InChIKey GACSIVHAIFQKTC-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +C01062 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C01062 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C01062 InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-18 +C01063 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C01063 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C01063 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +C01064 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@]2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16P -2 Marvin 26.1 7 2026-09-18 +C01066 SMILE O=C1CCCC(=O)[CH-]1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 +C01066 InChI InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2/q-1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 +C01066 InChIKey OXUZMGQKLDBBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01067 SMILE O[C@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9S -1 Marvin 26.1 7 2026-09-18 +C01067 InChI InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3+,4+,5-,6+/m1/s1 C6H11O9S -1 Marvin 26.1 7 2026-09-18 +C01067 InChIKey OKUVUONOJCDUJY-PHYPRBDBSA-M Marvin 26.1 7 2026-09-18 +C01068 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +C01068 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +C01068 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +C01069 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-18 +C01069 InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-18 +C01069 InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 +C01073 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-18 +C01073 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-18 +C01073 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01075 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-18 +C01075 InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-18 +C01075 InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 +C01076 SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +C01077 SMILE CC(=O)OCC[C@H]([NH3+])C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 +C01077 InChI InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 +C01077 InChIKey FCXZBWSIAGGPCB-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C01078 SMILE [*]NC(=O)[C@@H]1CCCN1C([*])=O C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +C01079 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 +C01079 InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 +C01079 InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01080 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 +C01080 InChI InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 +C01080 InChIKey IXPYGZIWHPPILV-NALJQGANSA-H Marvin 26.1 7 2026-09-18 +C01081 SMILE Cc1c(CCOP([O-])([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 +C01081 InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 +C01081 InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-M Marvin 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InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 +C01091 InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-18 +C01092 SMILE CC([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 +C01092 InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13) C9H17NO3 0 Marvin 26.1 7 2026-09-18 +C01092 InChIKey GUAHPAJOXVYFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01093 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +C01093 InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 +C01093 InChIKey FSICMNGKCHFHGP-ZNLUKOTNSA-N Marvin 26.1 7 2026-09-18 +C01094 SMILE 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7 2026-09-18 +C01097 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C01097 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C01097 InChIKey BGWGXPAPYGQALX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-18 +C01099 SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +C01099 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +C01099 InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-18 +C01100 SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 +C01100 InChI InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 +C01100 InChIKey CWNDERHTHMWBSI-YFKPBYRVSA-M Marvin 26.1 7 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0 Marvin 26.1 7 2026-09-18 +C01109 InChIKey CEVQXWMPODOBRM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C01110 SMILE [NH3+]CCCC(=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C01110 InChI InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C01110 InChIKey BWHGMFYTDQEALD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01111 SMILE Oc1ccc2c(O)cc(nc2c1O)C([O-])=O C10H6NO5 -1 Marvin 26.1 7 2026-09-18 +C01111 InChI InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-18 +C01111 InChIKey TYPRWJJYCBNAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01112 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C01112 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C01112 InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 +C01113 SMILE 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[NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +C01118 InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +C01118 InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C01119 SMILE O[C@H]1CSSC[C@@H]1O C4H8O2S2 0 Marvin 26.1 7 2026-09-18 +C01119 InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 C4H8O2S2 0 Marvin 26.1 7 2026-09-18 +C01119 InChIKey YPGMOWHXEQDBBV-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C01120 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-18 +C01120 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-18 +C01120 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 +C01121 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 +C01121 InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 +C01121 InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-18 +C01122 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C01123 SMILE CC(=C)[C@H]1CCC(C)=C[C@@H]1O C10H16O 0 Marvin 26.1 7 2026-09-18 +C01123 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C01123 InChIKey OLAKPNFIICOONC-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +C01124 SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21 C21H30O5 0 Marvin 26.1 7 2026-09-18 +C01124 InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +C01124 InChIKey HFSXHZZDNDGLQN-ZVIOFETBSA-N Marvin 26.1 7 2026-09-18 +C01125 SMILE CC1(C)COC(=O)C1=O C6H8O3 0 Marvin 26.1 7 2026-09-18 +C01125 InChI InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 +C01125 InChIKey HRTOQFBQOFIFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01126 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-18 +C01126 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 +C01126 InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 +C01127 SMILE OC(CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +C01127 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +C01127 InChIKey WXSKVKPSMAHCSG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01131 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +C01131 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +C01131 InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-18 +C01132 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +C01132 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +C01132 InChIKey OVRNDRQMDRJTHS-KEWYIRBNSA-M Marvin 26.1 7 2026-09-18 +C01133 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C8H13NO7 -2 Marvin 26.1 7 2026-09-18 +C01133 InChI InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-2/t4-,5-,6-,7-/m1/s1 C8H13NO7 -2 Marvin 26.1 7 2026-09-18 +C01133 InChIKey LZKNVSNNPRQZJB-DBRKOABJSA-L Marvin 26.1 7 2026-09-18 +C01134 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 +C01134 InChI InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-3/t9-/m0/s1 C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 +C01134 InChIKey JDMUPRLRUUMCTL-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 +C01136 SMILE CC(=O)SC(CCS)CCCCC([O-])=N C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 +C01136 InChI InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/p-1 C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 +C01136 InChIKey ARGXEXVCHMNAQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01137 SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 +C01137 InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 +C01137 InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-18 +C01138 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +C01138 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +C01138 InChIKey BWVNOTYEDMJNDA-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 +C01139 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C01140 SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C01141 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C01142 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C01142 InChI InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C01142 InChIKey QKEWQOJCHPFEAF-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C01143 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +C01143 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +C01143 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 +C01144 SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C01144 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C01144 InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 +C01146 SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 +C01146 InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 +C01146 InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01147 SMILE OC1CCCCC1=O C6H10O2 0 Marvin 26.1 7 2026-09-18 +C01147 InChI InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 +C01147 InChIKey ODZTXUXIYGJLMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01149 SMILE C[N+](C)(C)CCCC=O C7H16NO 1 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InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1 C27H46O 0 Marvin 26.1 7 2026-09-18 +C01189 InChIKey IZVFFXVYBHFIHY-SKCNUYALSA-N Marvin 26.1 7 2026-09-18 +C01190 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8 0 Marvin 26.1 7 2026-09-18 +C01192 SMILE CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 +C01192 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 C19H35O7P -2 Marvin 26.1 7 2026-09-18 +C01192 InChIKey MLWXSIMRTQAWHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01194 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 +C01197 SMILE Oc1ccc(\C=C\C([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +C01197 InChI 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InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C21H35N9O15P2 0 Marvin 26.1 7 2026-09-18 +C01201 InChIKey IWVSYNGKNZFSSA-PTDVUUCPSA-N Marvin 26.1 7 2026-09-18 +C01203 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)S[*] C18H33OS 0 Marvin 26.1 7 2026-09-18 +C01204 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 +C01204 InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 +C01204 InChIKey IMQLKJBTEOYOSI-GPIVLXJGSA-B Marvin 26.1 7 2026-09-18 +C01205 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C01205 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C01205 InChIKey QCHPKSFMDHPSNR-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C01207 SMILE OC(Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 +C01207 InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +C01207 InChIKey PAFLSMZLRSPALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01209 SMILE [O-]C(=O)CC(=O)S[*] C3H2O3S -1 Marvin 26.1 7 2026-09-18 +C01210 SMILE C[NH2+]CCOP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +C01210 InChI InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +C01210 InChIKey HZDCAHRLLXEQFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01211 SMILE [NH3+]C[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O3 1 Marvin 26.1 7 2026-09-18 +C01212 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 +C01212 InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 +C01212 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-18 +C01213 SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C01213 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C01213 InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-18 +C01214 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C01214 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C01214 InChIKey JXAOTICXQLILTC-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 +C01215 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-18 +C01215 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-18 +C01215 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-18 +C01216 SMILE OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C01216 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C01216 InChIKey WPAMZTWLKIDIOP-NQXXGFSBSA-M Marvin 26.1 7 2026-09-18 +C01217 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 +C01217 InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 +C01217 InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-18 +C01218 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +C01218 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +C01218 InChIKey ZKUSPPOKDDRMIU-JJYYJPOSSA-K Marvin 26.1 7 2026-09-18 +C01219 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +C01219 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +C01219 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 +C01220 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C01220 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C01220 InChIKey PELZSPZCXGTUMR-RTPHHQFDSA-J Marvin 26.1 7 2026-09-18 +C01221 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +C01221 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +C01221 InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 +C01222 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C01222 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C01222 InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-18 +C01223 SMILE CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC C9H16N3O3 1 Marvin 26.1 7 2026-09-18 +C01223 InChI InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1 C9H16N3O3 1 Marvin 26.1 7 2026-09-18 +C01223 InChIKey OZHCMJTXDLRZPF-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 +C01225 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-18 +C01225 InChI InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C9H18O11P -1 Marvin 26.1 7 2026-09-18 +C01225 InChIKey BMVUIWJCUQSHLZ-UJGXJMNGSA-M Marvin 26.1 7 2026-09-18 +C01226 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C01226 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C01226 InChIKey PMTMAFAPLCGXGK-JMTMCXQRSA-M Marvin 26.1 7 2026-09-18 +C01227 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +C01227 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +C01227 InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N Marvin 26.1 7 2026-09-18 +C01228 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 +C01228 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 +C01228 InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-18 +C01229 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC(=O)CCCCCCC\C=C/[*] C14H21O8P -1 Marvin 26.1 7 2026-09-18 +C01230 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +C01230 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +C01230 InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-18 +C01231 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C01231 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C01231 InChIKey RWHOZGRAXYWRNX-VFUOTHLCSA-J Marvin 26.1 7 2026-09-18 +C01233 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-18 +C01233 InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-18 +C01233 InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C01234 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +C01234 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +C01234 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01235 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01235 InChI InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01235 InChIKey VCWMRQDBPZKXKG-DXNLKLAMSA-N Marvin 26.1 7 2026-09-18 +C01236 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +C01236 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 +C01236 InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 +C01239 SMILE CC([O-])=N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O C8H16N2O5 0 Marvin 26.1 7 2026-09-18 +C01239 InChI InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 C8H16N2O5 0 Marvin 26.1 7 2026-09-18 +C01239 InChIKey MCGXOCXFFNKASF-FMDGEEDCSA-N Marvin 26.1 7 2026-09-18 +C01240 SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 +C01241 SMILE C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C8H14NO8P 0 Marvin 26.1 7 2026-09-18 +C01242 SMILE [NH3+]CSCCC(S)CCCCC(=O)N[*] C9H20N2OS2 1 Marvin 26.1 7 2026-09-18 +C01243 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +C01243 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +C01243 InChIKey MMWCIQZXVOZEGG-MLQGYMEPSA-H Marvin 26.1 7 2026-09-18 +C01244 SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 +C01244 InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 +C01244 InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01245 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +C01245 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +C01245 InChIKey MMWCIQZXVOZEGG-XJTPDSDZSA-H Marvin 26.1 7 2026-09-18 +C01247 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C01249 SMILE OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +C01249 InChI InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +C01249 InChIKey LLAWHKBFIBTIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01250 SMILE CC([O-])=N[C@@H](CCC=O)C([O-])=O C7H9NO4 -2 Marvin 26.1 7 2026-09-18 +C01250 InChI InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-2/t6-/m0/s1 C7H9NO4 -2 Marvin 26.1 7 2026-09-18 +C01250 InChIKey BCPSFKBPHHBDAI-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C01251 SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +C01251 InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +C01251 InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-18 +C01252 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +C01252 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +C01252 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01253 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C22H34N10O15P2 0 Marvin 26.1 7 2026-09-18 +C01255 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +C01255 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +C01255 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01256 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C01259 SMILE C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-18 +C01259 InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-18 +C01259 InChIKey ZRJHLGYVUCPZNH-MQWKRIRWSA-O Marvin 26.1 7 2026-09-18 +C01260 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 +C01260 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 +C01260 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-18 +C01261 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 +C01261 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 +C01261 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-18 +C01262 SMILE Cn1cncc1C[C@H](N=C([O-])CC[NH3+])C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 +C01262 InChI InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 +C01262 InChIKey MYYIAHXIVFADCU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +C01263 SMILE Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C01263 InChI InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C01263 InChIKey QMXOFBXZEKTJIK-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +C01264 SMILE CC(=O)O[C@H](CO[*])COP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +C01265 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(O)c(O)c1 C17H14O7 0 Marvin 26.1 7 2026-09-18 +C01265 InChI InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 +C01265 InChIKey LUJAXSNNYBCFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01266 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 +C01266 InChI InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 +C01266 InChIKey LJIOWVLIRDRGSB-MLIDHZNVSA-O Marvin 26.1 7 2026-09-18 +C01267 SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 +C01267 InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 +C01267 InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01268 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 +C01268 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 +C01268 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +C01269 SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-18 +C01269 InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-18 +C01269 InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-18 +C01270 SMILE Cc1ncc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C01270 InChI InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C01270 InChIKey NYEFWJFPBFRRKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01271 SMILE O[C@H]([*])CC(=O)S[*] C3H4O2S 0 Marvin 26.1 7 2026-09-18 +C01272 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C01272 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C01272 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 +C01273 SMILE O\C(=C\C=C/C(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-18 +C01273 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4-,11-8+ C12H9O4 -1 Marvin 26.1 7 2026-09-18 +C01273 InChIKey RDRDHXDYMGUCKE-AFDHTILLSA-M Marvin 26.1 7 2026-09-18 +C01274 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 +C01274 InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 +C01274 InChIKey RMPHWTMYCVTPKB-ZQPYBXQSSA-K Marvin 26.1 7 2026-09-18 +C01275 SMILE [O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 +C01275 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+ C11H6O5 -2 Marvin 26.1 7 2026-09-18 +C01275 InChIKey APKXMKWCGDBYNV-AATRIKPKSA-L Marvin 26.1 7 2026-09-18 +C01277 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +C01278 SMILE [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C01278 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C01278 InChIKey DHCUIDTZCMREHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01279 SMILE CC1=NC=C(CO)C(=[NH2+])N1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 +C01279 InChI InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/p+1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 +C01279 InChIKey VUTBELPREDJDDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01280 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 +C01280 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 +C01280 InChIKey ZDDYYKRGKUKSLN-TWBNDLJKSA-M Marvin 26.1 7 2026-09-18 +C01281 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 +C01282 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8P 0 Marvin 26.1 7 2026-09-18 +C01283 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C01283 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C01283 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 +C01284 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C01284 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C01284 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 +C01285 SMILE [O-]c1c(Cl)cc(cc1Cl)N=C1CCC(=O)c2ccccc12 C16H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C01285 InChI InChI=1S/C16H11Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-4,7-8,21H,5-6H2/p-1 C16H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C01285 InChIKey OQAQIZUKXROORY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01286 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C01286 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C01286 InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-18 +C01288 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C19H29NO18P -1 Marvin 26.1 7 2026-09-18 +C01289 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +C01289 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +C01289 InChIKey NEVJGTXBHJNFAZ-JXCMATCVSA-K Marvin 26.1 7 2026-09-18 +C01290 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13 0 Marvin 26.1 7 2026-09-18 +C01291 SMILE CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C01291 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C01291 InChIKey BVEJAKPMABGOEE-JQQGIELXSA-H Marvin 26.1 7 2026-09-18 +C01292 SMILE CC(CCC([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3CC(=O)C12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 +C01292 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13?,14-,15+,16?,17?,18?,19+,22?,23?,24?/m0/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 +C01292 InChIKey MIHNUBCEFJLAGN-FPKQAUSASA-M Marvin 26.1 7 2026-09-18 +C01293 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C01294 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 +C01294 InChI InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 +C01294 InChIKey LQSANMIGNWXLNF-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 +C01295 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-18 +C01295 InChI InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1 C7H12O6 0 Marvin 26.1 7 2026-09-18 +C01295 InChIKey VKPFEZAOAAZDPP-QCNSFQOVSA-N Marvin 26.1 7 2026-09-18 +C01297 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 +C01297 InChI InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 +C01297 InChIKey UMLOUOBDBGOHHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01298 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-18 +C01298 InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-18 +C01298 InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-18 +C01299 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H](NC([*])=O)C(=O)N[*])cc2)[C@@H](O)[C@H]1O C20H22N7O9P 0 Marvin 26.1 7 2026-09-18 +C01300 SMILE OCC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +C01300 InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +C01300 InChIKey CQQNNQTXUGLUEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01301 SMILE CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O C27H46O4 0 Marvin 26.1 7 2026-09-18 +C01301 InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 +C01301 InChIKey USFJGINJGUIFSY-XZULNKEGSA-N Marvin 26.1 7 2026-09-18 +C01302 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +C01302 InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +C01302 InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-18 +C01304 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 +C01304 InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 +C01304 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 +C01306 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]1NC(C)=O C16H27N2O11 0 Marvin 26.1 7 2026-09-18 +C01308 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C01310 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +C01310 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +C01310 InChIKey DLGJWSVWTWEWBJ-ZTVLJYEESA-L Marvin 26.1 7 2026-09-18 +C01311 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 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C\C(CO)=C/CNc1[nH+]cnc2n(C[C@@H]([NH3+])C([O-])=O)cnc12 C13H19N6O3 1 Marvin 26.1 7 2026-09-18 +C01513 InChI InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m1/s1 C13H19N6O3 1 Marvin 26.1 7 2026-09-18 +C01513 InChIKey LJJHXRRUVASJDX-YPNJUMGQSA-O Marvin 26.1 7 2026-09-18 +C01514 SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C01514 InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C01514 InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01516 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +C01516 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +C01516 InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 +C01517 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O C14H13O3 -1 Marvin 26.1 7 2026-09-18 +C01517 InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1 C14H13O3 -1 Marvin 26.1 7 2026-09-18 +C01517 InChIKey CMWTZPSULFXXJA-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +C01518 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01518 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01518 InChIKey QIGJYVCQYDKYDW-NSYYTRPSSA-N Marvin 26.1 7 2026-09-18 +C01523 SMILE CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C21H36 0 Marvin 26.1 7 2026-09-18 +C01523 InChI InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1 C21H36 0 Marvin 26.1 7 2026-09-18 +C01523 InChIKey JWMFYGXQPXQEEM-NUNROCCHSA-N Marvin 26.1 7 2026-09-18 +C01525 SMILE SC([*])[*] CH2S 0 Marvin 26.1 7 2026-09-18 +C01526 SMILE COC1=C(C#N)C(=O)N(C)C=C1 C8H8N2O2 0 Marvin 26.1 7 2026-09-18 +C01526 InChI InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 C8H8N2O2 0 Marvin 26.1 7 2026-09-18 +C01526 InChIKey PETSAYFQSGAEQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01527 SMILE COc1cc2C=CC(=O)Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H18O9 0 Marvin 26.1 7 2026-09-18 +C01527 InChI InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O9 0 Marvin 26.1 7 2026-09-18 +C01527 InChIKey SGTCGCCQZOUMJJ-YMILTQATSA-N Marvin 26.1 7 2026-09-18 +C01528 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-18 +C01528 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-18 +C01528 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01529 SMILE [SeH2] Se 0 Marvin 26.1 7 2026-09-18 +C01529 InChI InChI=1S/H2Se/h1H2 Se 0 Marvin 26.1 7 2026-09-18 +C01529 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01530 SMILE CCCCCCCCCCCCCCCCCC([O-])=O C18H35O2 -1 Marvin 26.1 7 2026-09-18 +C01530 InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 C18H35O2 -1 Marvin 26.1 7 2026-09-18 +C01530 InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01531 SMILE CC1=C(CC([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C20H16FO3S -1 Marvin 26.1 7 2026-09-18 +C01531 InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO3S -1 Marvin 26.1 7 2026-09-18 +C01531 InChIKey MLKXDPUZXIRXEP-MFOYZWKCSA-M Marvin 26.1 7 2026-09-18 +C01533 SMILE COc1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H24O9 0 Marvin 26.1 7 2026-09-18 +C01533 InChI InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H24O9 0 Marvin 26.1 7 2026-09-18 +C01533 InChIKey QJVXKWHHAMZTBY-GCPOEHJPSA-N Marvin 26.1 7 2026-09-18 +C01536 SMILE [NH3+]C(Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +C01536 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-18 +C01536 InChIKey OUYCCCASQSFEME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01537 SMILE CCOC([O-])=N C3H6NO2 -1 Marvin 26.1 7 2026-09-18 +C01537 InChI InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/p-1 C3H6NO2 -1 Marvin 26.1 7 2026-09-18 +C01537 InChIKey JOYRKODLDBILNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01540 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 +C01540 InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 +C01540 InChIKey GXFAIFRPOKBQRV-GHXCTMGLSA-M Marvin 26.1 7 2026-09-18 +C01541 SMILE CC(=O)CC(C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 +C01541 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 +C01541 InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/p-1 C15H12N3O4S -1 Marvin 26.1 7 2026-09-18 +C01608 InChIKey QYSPLQLAKJAUJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01610 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 +C01610 InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 +C01610 InChIKey RXWNCPJZOCPEPQ-NVWDDTSBSA-N Marvin 26.1 7 2026-09-18 +C01612 SMILE OC([*])[*] CH2O 0 Marvin 26.1 7 2026-09-18 +C01613 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +C01613 InChI InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +C01613 InChIKey UQZIYBXSHAGNOE-XNSRJBNMSA-N Marvin 26.1 7 2026-09-18 +C01614 SMILE [O-]S(=O)(=O)N[*] HNO3S -1 Marvin 26.1 7 2026-09-18 +C01615 SMILE [O-]S([*])=O O2S -1 Marvin 26.1 7 2026-09-18 +C01616 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-18 +C01616 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-18 +C01616 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +C01617 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +C01617 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +C01617 InChIKey CXQWRCVTCMQVQX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +C01618 SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 +C01618 InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 +C01618 InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-18 +C01619 SMILE [O-]C(=O)CN=C([O-])C(CS)Cc1ccccc1 C12H13NO3S -2 Marvin 26.1 7 2026-09-18 +C01619 InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/p-2 C12H13NO3S -2 Marvin 26.1 7 2026-09-18 +C01619 InChIKey LJJKNPQAGWVLDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01620 SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 +C01620 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 +C01620 InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +C01621 SMILE COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC([O-])=O C16H13F3NO3S -1 Marvin 26.1 7 2026-09-18 +C01621 InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/p-1 C16H13F3NO3S -1 Marvin 26.1 7 2026-09-18 +C01621 InChIKey LUBHDINQXIHVLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01623 SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C01623 InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C01623 InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-18 +C01624 SMILE OC1CC(=O)c2c(O)cccc2C1 C10H10O3 0 Marvin 26.1 7 2026-09-18 +C01624 InChI InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C10H10O3 0 Marvin 26.1 7 2026-09-18 +C01624 InChIKey AQTKGZASUQVMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01625 SMILE O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 +C01625 InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 +C01625 InChIKey QYNRIDLOTGRNML-ULAALWPKSA-N Marvin 26.1 7 2026-09-18 +C01626 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 +C01626 InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25+/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 +C01626 InChIKey CXBGOBGJHGGWIE-ZEKWSJBJSA-O Marvin 26.1 7 2026-09-18 +C01628 SMILE CC1=C([*])C(=O)c2ccccc2C1=O C11H7O2 0 Marvin 26.1 7 2026-09-18 +C01630 SMILE O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 +C01630 InChI InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 C10H18O9 0 Marvin 26.1 7 2026-09-18 +C01630 InChIKey LGQKSQQRKHFMLI-WSNPFVOISA-N Marvin 26.1 7 2026-09-18 +C01631 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])OCc1ccccc1)C([O-])=O C20H31N8O5 -1 Marvin 26.1 7 2026-09-18 +C01631 InChI InChI=1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/p-1/t14-,15-/m0/s1 C20H31N8O5 -1 Marvin 26.1 7 2026-09-18 +C01631 InChIKey BIRZKUUPHCQOPK-GJZGRUSLSA-M Marvin 26.1 7 2026-09-18 +C01632 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)CN=C([O-])OCc1ccccc1 C15H16N2O5 -2 Marvin 26.1 7 2026-09-18 +C01632 InChI InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/p-2/t12-/m0/s1 C15H16N2O5 -2 Marvin 26.1 7 2026-09-18 +C01632 InChIKey ZTUKZKYDJMGJDC-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 +C01633 SMILE CCCCCCCCCCO C10H22O 0 Marvin 26.1 7 2026-09-18 +C01633 InChI InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 C10H22O 0 Marvin 26.1 7 2026-09-18 +C01633 InChIKey MWKFXSUHUHTGQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01655 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1[NH3+] C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 +C01655 InChI InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/t4-,5-,7-,10-/m1/s1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 +C01655 InChIKey WCNLOVDQFDDWLB-QYYRPYCUSA-M Marvin 26.1 7 2026-09-18 +C01656 SMILE [O-]C(=O)CC([*])=O C3H2O3 -1 Marvin 26.1 7 2026-09-18 +C01657 SMILE CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)[O-] C13H16NO4 -1 Marvin 26.1 7 2026-09-18 +C01657 InChI InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/p-1/t12-/m0/s1 C13H16NO4 -1 Marvin 26.1 7 2026-09-18 +C01657 InChIKey SKAWDTAMLOJQNK-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +C01658 SMILE [*]NC([*])=O CHNO 0 Marvin 26.1 7 2026-09-18 +C01659 SMILE OC(=[NH2+])C=C C3H6NO 1 Marvin 26.1 7 2026-09-18 +C01659 InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/p+1 C3H6NO 1 Marvin 26.1 7 2026-09-18 +C01659 InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01661 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-18 +C01661 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-18 +C01661 InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O Marvin 26.1 7 2026-09-18 +C01662 SMILE OCC(O)C(O)C(O)C(O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C01662 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C01662 InChIKey GZCGUPFRVQAUEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01663 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +C01664 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +C01670 SMILE CCOC(=O)[C@@H](CCCNC(N)=[NH2+])N=C(O)c1ccccc1 C15H23N4O3 1 Marvin 26.1 7 2026-09-18 +C01670 InChI InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/p+1/t12-/m1/s1 C15H23N4O3 1 Marvin 26.1 7 2026-09-18 +C01670 InChIKey YQDHCCVUYCIGSW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +C01672 SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 +C01672 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 +C01672 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C01673 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C01673 InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C01673 InChIKey GMRQFYUYWCNGIN-NKMMMXOESA-N Marvin 26.1 7 2026-09-18 +C01674 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 +C01674 InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 +C01674 InChIKey CDOJPCSDOXYJJF-CBTAGEKQSA-L Marvin 26.1 7 2026-09-18 +C01675 SMILE CC1(C)C[C@@H]1\C([O-])=N\C(=C/CCCCSC[C@H]([NH3+])C([O-])=O)\C([O-])=O C16H24N2O5S -2 Marvin 26.1 7 2026-09-18 +C01675 InChI InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2/b12-6-/t10-,11+/m1/s1 C16H24N2O5S -2 Marvin 26.1 7 2026-09-18 +C01675 InChIKey DHSUYTOATWAVLW-WFVMDLQDSA-L Marvin 26.1 7 2026-09-18 +C01677 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 +C01677 InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 +C01677 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-18 +C01678 SMILE [NH3+]CCS C2H8NS 1 Marvin 26.1 7 2026-09-18 +C01678 InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C2H8NS 1 Marvin 26.1 7 2026-09-18 +C01678 InChIKey UFULAYFCSOUIOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01680 SMILE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C01680 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C01680 InChIKey NBFWIISVIFCMDK-MGCNEYSASA-M Marvin 26.1 7 2026-09-18 +C01682 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 +C01682 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 +C01682 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 +C01683 SMILE [NH3+]CCCC([NH2+]C(CCC([O-])=O)C([O-])=O)C([O-])=O C10H17N2O6 -1 Marvin 26.1 7 2026-09-18 +C01683 InChI InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/p-1 C10H17N2O6 -1 Marvin 26.1 7 2026-09-18 +C01683 InChIKey UXZAXFPFSQRZOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01684 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01684 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01684 InChIKey SHZGCJCMOBCMKK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-18 +C01685 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C01685 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +C01685 InChIKey QXKAIJAYHKCRRA-BXXZVTAOSA-M Marvin 26.1 7 2026-09-18 +C01687 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C39H66NO14 1 Marvin 26.1 7 2026-09-18 +C01687 InChI InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/p+1/b13-12+,20-16+/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1 C39H66NO14 1 Marvin 26.1 7 2026-09-18 +C01687 InChIKey QRPHLEPFYLNRDA-NLGRAQRVSA-O Marvin 26.1 7 2026-09-18 +C01688 SMILE C[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +C01688 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20?/m0/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +C01688 InChIKey GRRNUXAQVGOGFE-SVNOMHMPSA-Q Marvin 26.1 7 2026-09-18 +C01690 SMILE [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C01690 InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C01690 InChIKey DCOPUUMXTXDBNB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01691 SMILE Oc1ccc(cc1C([O-])=O)-c1ccc(F)cc1F C13H7F2O3 -1 Marvin 26.1 7 2026-09-18 +C01691 InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/p-1 C13H7F2O3 -1 Marvin 26.1 7 2026-09-18 +C01691 InChIKey HUPFGZXOMWLGNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01692 SMILE CCN(CC)C(=S)SSC(=S)N(CC)CC C10H20N2S4 0 Marvin 26.1 7 2026-09-18 +C01692 InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C10H20N2S4 0 Marvin 26.1 7 2026-09-18 +C01692 InChIKey AUZONCFQVSMFAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01693 SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +C01693 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +C01693 InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C01694 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 +C01694 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +C01694 InChIKey DNVPQKQSNYMLRS-APGDWVJJSA-N Marvin 26.1 7 2026-09-18 +C01697 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +C01697 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C6H14O6 0 Marvin 26.1 7 2026-09-18 +C01697 InChIKey FBPFZTCFMRRESA-GUCUJZIJSA-N Marvin 26.1 7 2026-09-18 +C01699 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O C19H21O6 -1 Marvin 26.1 7 2026-09-18 +C01699 InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 +C01699 InChIKey IXORZMNAPKEEDV-SNTJWBGVSA-M Marvin 26.1 7 2026-09-18 +C01700 SMILE CCCCCCC1OC(=O)CN=C([O-])C(N=C([O-])C(CO)N=C([O-])C(N=C([O-])C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O C32H53N5O9 -4 Marvin 26.1 7 2026-09-18 +C01700 InChI InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)/p-4 C32H53N5O9 -4 Marvin 26.1 7 2026-09-18 +C01700 InChIKey VFGBXFZXJAWPOE-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C01701 SMILE CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1 C20H18O5 0 Marvin 26.1 7 2026-09-18 +C01701 InChI InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-18 +C01701 InChIKey YIFYYPKWOQSCRI-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +C01702 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 +C01705 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-18 +C01705 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-18 +C01705 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01706 SMILE [*]\C=C\[*] C2H2 0 Marvin 26.1 7 2026-09-18 +C01707 SMILE OC([*])O[*] CH2O2 0 Marvin 26.1 7 2026-09-18 +C01709 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +C01709 InChI InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +C01709 InChIKey AIONOLUJZLIMTK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C01710 SMILE OC1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-18 +C01710 InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C9H10O 0 Marvin 26.1 7 2026-09-18 +C01710 InChIKey YIAPLDFPUUJILH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01711 SMILE OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01711 InChI InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01711 InChIKey WOHYVFWWTVNXTP-QPEGTHMASA-N Marvin 26.1 7 2026-09-18 +C01712 SMILE CCCCCCCC\C=C\CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 +C01712 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C18H33O2 -1 Marvin 26.1 7 2026-09-18 +C01712 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 +C01714 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +C01714 InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +C01714 InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 +C01716 SMILE CC(C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 +C01716 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 +C01716 InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01717 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +C01717 InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +C01717 InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01718 SMILE Nc1ccccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +C01718 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +C01718 InChIKey YGPSJZOEDVAXAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01719 SMILE OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C01719 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C01719 InChIKey RFSUNEUAIZKAJO-NSHGFSBMSA-N Marvin 26.1 7 2026-09-18 +C01720 SMILE C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C01720 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C01720 InChIKey NBFWIISVIFCMDK-RSJOWCBRSA-M Marvin 26.1 7 2026-09-18 +C01721 SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +C01721 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01725 InChIKey FEXBYMWJVRXRSN-TWOHWVPZSA-N Marvin 26.1 7 2026-09-18 +C01726 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +C01726 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +C01726 InChIKey GSDBGCKBBJVPNC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +C01727 SMILE Cc1cc2nc3nc(O)nc([O-])c3nc2cc1C C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 +C01727 InChI InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/p-1 C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 +C01727 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01728 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01728 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01728 InChIKey DLRVVLDZNNYCBX-ONPLHCRPSA-N Marvin 26.1 7 2026-09-18 +C01729 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +C01729 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +C01729 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-18 +C01731 SMILE [*]S[Hg]S[*] HgS2 0 Marvin 26.1 7 2026-09-18 +C01732 SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +C01732 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 +C01732 InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 +C01733 SMILE CSCCC([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +C01733 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +C01733 InChIKey FFEARJCKVFRZRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01735 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-18 +C01735 InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 +C01735 InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 +C01736 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +C01736 InChI InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +C01736 InChIKey MRWXACSTFXYYMV-FDDDBJFASA-N Marvin 26.1 7 2026-09-18 +C01737 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +C01737 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +C01737 InChIKey PGBHMTALBVVCIT-VCIWKGPPSA-T Marvin 26.1 7 2026-09-18 +C01739 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +C01739 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +C01739 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-18 +C01740 SMILE CCCCCCCC[NH3+] C8H20N 1 Marvin 26.1 7 2026-09-18 +C01740 InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C8H20N 1 Marvin 26.1 7 2026-09-18 +C01740 InChIKey IOQPZZOEVPZRBK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01742 SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01742 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01742 InChIKey PVXPPJIGRGXGCY-TZLCEDOOSA-N Marvin 26.1 7 2026-09-18 +C01743 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-18 +C01743 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-18 +C01743 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-18 +C01744 SMILE Oc1ccc(CCC([O-])=O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +C01744 InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +C01744 InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01745 SMILE Oc1cc(O)cc(\C=C\c2ccccc2)c1 C14H12O2 0 Marvin 26.1 7 2026-09-18 +C01745 InChI InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ C14H12O2 0 Marvin 26.1 7 2026-09-18 +C01745 InChIKey YCVPRTHEGLPYPB-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 +C01746 SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-18 +C01746 InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-18 +C01746 InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01747 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 +C01747 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 +C01747 InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-18 +C01748 SMILE CN1c2ccccc2Nc2c(O)cccc12 C13H12N2O 0 Marvin 26.1 7 2026-09-18 +C01748 InChI InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 C13H12N2O 0 Marvin 26.1 7 2026-09-18 +C01748 InChIKey ZWVBCRHOFNVAHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01750 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +C01750 InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +C01750 InChIKey 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Marvin 26.1 7 2026-09-18 +C01835 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +C01835 InChI InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +C01835 InChIKey FYGDTMLNYKFZSV-DZOUCCHMSA-N Marvin 26.1 7 2026-09-18 +C01837 SMILE CC[N+]([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-18 +C01837 InChI InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 C2H5NO2 0 Marvin 26.1 7 2026-09-18 +C01837 InChIKey MCSAJNNLRCFZED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01838 SMILE CCCCCCCCCCCCCCCCCC=O C18H36O 0 Marvin 26.1 7 2026-09-18 +C01838 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 C18H36O 0 Marvin 26.1 7 2026-09-18 +C01838 InChIKey FWWQKRXKHIRPJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01839 SMILE Cc1cc(O)cc(O)c1C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C01839 InChI InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C01839 InChIKey AMKYESDOVDKZKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01841 SMILE C[C@@H]1CC[C@H]2C(C)=C[C@@H]3CC(C)(C)CC123 C15H24 0 Marvin 26.1 7 2026-09-18 +C01841 InChI InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C01841 InChIKey YGIVIHRLDOVJLL-DPORPMIOSA-N Marvin 26.1 7 2026-09-18 +C01842 SMILE CCCCC(O)=N C5H11NO 0 Marvin 26.1 7 2026-09-18 +C01842 InChI InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) C5H11NO 0 Marvin 26.1 7 2026-09-18 +C01842 InChIKey IPWFJLQDVFKJDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01844 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O7 -1 Marvin 26.1 7 2026-09-18 +C01844 InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-18 +C01844 InChIKey TUZYXOIXSAXUGO-PZAWKZKUSA-M Marvin 26.1 7 2026-09-18 +C01845 SMILE CC(C)O C3H8O 0 Marvin 26.1 7 2026-09-18 +C01845 InChI InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 C3H8O 0 Marvin 26.1 7 2026-09-18 +C01845 InChIKey KFZMGEQAYNKOFK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01847 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +C01847 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +C01847 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +C01848 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-18 +C01848 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-18 +C01848 InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-18 +C01849 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=CC22OCC(=O)O2)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C C39H46NO14 -1 Marvin 26.1 7 2026-09-18 +C01849 InChI 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InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +C01882 InChIKey SDMADEZQMYCSNO-KEOHHSTQSA-M Marvin 26.1 7 2026-09-18 +C01883 SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +C01885 SMILE OCC(O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 +C01887 SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 +C01888 SMILE CC(=O)C[NH3+] C3H8NO 1 Marvin 26.1 7 2026-09-18 +C01888 InChI InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +C01888 InChIKey BCDGQXUMWHRQCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C01890 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +C01892 SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 +C01892 InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 +C01892 InChIKey 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InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-5/t16-,17+,18-,21-,23+,24+,25-,29+/m0/s1 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-18 +C01894 InChIKey WNMONPKUDXWVKE-AJQVAGRLSA-I Marvin 26.1 7 2026-09-18 +C01895 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCCCNC(N)=[NH2+] C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 +C01895 InChI InChI=1S/C55H83N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H17-,57,58,59,60,61,62,63,64,65,66,68,69,72,73,74,75,79,85,86,87,88,89,90,91)/q-1/p-4/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 +C01895 InChIKey PRTXBCGVZPGNBP-XOGQCRKLSA-J Marvin 26.1 7 2026-09-18 +C01897 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4ccccc4nc13)C2=O C20H16N2O4 0 Marvin 26.1 7 2026-09-18 +C01897 InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 C20H16N2O4 0 Marvin 26.1 7 2026-09-18 +C01897 InChIKey VSJKWCGYPAHWDS-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 +C01901 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H43O8 0 Marvin 26.1 7 2026-09-18 +C01902 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +C01902 InChI InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C01902 InChIKey ONQRKEUAIJMULO-YBXTVTTCSA-N Marvin 26.1 7 2026-09-18 +C01904 SMILE OC[C@@H](O)C(O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +C01904 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 +C01904 InChIKey HEBKCHPVOIAQTA-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +C01905 SMILE [NH3+][C@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C01905 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C01905 InChIKey DCXYFEDJOCDNAF-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +C01906 SMILE OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C01906 InChI InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C01906 InChIKey LPZIZDWZKIXVRZ-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 +C01907 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-18 +C01907 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-18 +C01907 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-18 +C01909 SMILE CC1[NH+]=C([O-])NC1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C01909 InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C01909 InChIKey AUTOLBMXDDTRRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01910 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 +C01912 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H68NO13 1 Marvin 26.1 7 2026-09-18 +C01912 InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C37H68NO13 1 Marvin 26.1 7 2026-09-18 +C01912 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-O Marvin 26.1 7 2026-09-18 +C01913 SMILE [FeH4].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H4FeN6 0 Marvin 26.1 7 2026-09-18 +C01913 InChI InChI=1S/6CN.Fe.4H/c6*1-2;;;;; C6H4FeN6 0 Marvin 26.1 7 2026-09-18 +C01913 InChIKey UZBXBEAEWHPKAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01915 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C01917 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O C18H39N4O10 3 Marvin 26.1 7 2026-09-18 +C01917 InChI InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O10 3 Marvin 26.1 7 2026-09-18 +C01917 InChIKey LKKVGKXCMYHKSL-QVNYEEQUSA-Q Marvin 26.1 7 2026-09-18 +C01918 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C19H42N5O7 5 Marvin 26.1 7 2026-09-18 +C01920 SMILE CC(C)=CCC\C(C)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C01920 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13-/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C01920 InChIKey FWLPCGPDGSQPGT-RWOXWOGGSA-I Marvin 26.1 7 2026-09-18 +C01921 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-18 +C01921 InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-18 +C01921 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-18 +C01924 SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +C01924 InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +C01924 InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C01925 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +C01925 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +C01925 InChIKey GRRNUXAQVGOGFE-HUCHGKBZSA-Q Marvin 26.1 7 2026-09-18 +C01926 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=O)c2c1 C19H15ClNO4 -1 Marvin 26.1 7 2026-09-18 +C01926 InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1 C19H15ClNO4 -1 Marvin 26.1 7 2026-09-18 +C01926 InChIKey CGIGDMFJXJATDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01927 SMILE O=C1C(COc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +C01927 InChI InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-18 +C01927 InChIKey RTRZOHKLISMNRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01928 SMILE [*]C(=O)C=O C2HO2 0 Marvin 26.1 7 2026-09-18 +C01929 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C=O C6H10N3O 1 Marvin 26.1 7 2026-09-18 +C01929 InChI InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 +C01929 InChIKey VYOIELONWKIZJS-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C01930 SMILE [NH3+]CCCC[C@H]([NH3+])C([O-])=N C6H16N3O 1 Marvin 26.1 7 2026-09-18 +C01930 InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1 C6H16N3O 1 Marvin 26.1 7 2026-09-18 +C01930 InChIKey HKXLAGBDJVHRQG-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C01933 SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C01933 InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C01933 InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C01934 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C01934 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C01934 InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-18 +C01936 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C36H62O31 0 Marvin 26.1 7 2026-09-18 +C01936 InChI InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32-,33-,34-,35-,36-/m1/s1 C36H62O31 0 Marvin 26.1 7 2026-09-18 +C01936 InChIKey OCIBBXPLUVYKCH-LIGGPISVSA-N Marvin 26.1 7 2026-09-18 +C01937 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 +C01937 InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 +C01937 InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +C01938 SMILE Oc1ccc(O)c2C(=O)CCC(=O)c12 C10H8O4 0 Marvin 26.1 7 2026-09-18 +C01938 InChI InChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-2,11-12H,3-4H2 C10H8O4 0 Marvin 26.1 7 2026-09-18 +C01938 InChIKey HQFIIOPDBQMRIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01941 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +C01941 InChI 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CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O 0 Marvin 26.1 7 2026-09-18 +C01943 InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C01943 InChIKey MMNYKQIDRZNIKT-VSADUBDNSA-N Marvin 26.1 7 2026-09-18 +C01944 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C01944 InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C01944 InChIKey KQMZYOXOBSXMII-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +C01945 SMILE C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]3CC(C)=C[C@@]4(O[C@H](CC(C)(O)C([O-])=O)CC[C@H]4O)O3)OC2[C@H](O)C1=C)C1O[C@@]2(CCCCO2)CC[C@H]1C C44H67O13 -1 Marvin 26.1 7 2026-09-18 +C01945 InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/p-1/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1 C44H67O13 -1 Marvin 26.1 7 2026-09-18 +C01945 InChIKey QNDVLZJODHBUFM-AAWJMCDUSA-M Marvin 26.1 7 2026-09-18 +C01946 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 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C[NH+](C)[C@@H](COP([O-])(=O)OCCNC(N)=[NH2+])C([O-])=O C8H19N4O6P 0 Marvin 26.1 7 2026-09-18 +C01961 InChI InChI=1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1 C8H19N4O6P 0 Marvin 26.1 7 2026-09-18 +C01961 InChIKey FRAIHXIYAIPKII-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C01962 SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 +C01962 InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 +C01962 InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C01963 SMILE CC(=O)Oc1ccc(C)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C01963 InChI InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C01963 InChIKey CDJJKTLOZJAGIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01964 SMILE Cc1ccc(cc1)S(=O)(=O)c1ccc(CCl)cc1 C14H13ClO2S 0 Marvin 26.1 7 2026-09-18 +C01964 InChI InChI=1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3 C14H13ClO2S 0 Marvin 26.1 7 2026-09-18 +C01964 InChIKey SAIWYZORPMYQMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01965 SMILE COc1cc(CC2=CNC(=[NH2+])NC2=[NH2+])cc(OC)c1OC C14H20N4O3 2 Marvin 26.1 7 2026-09-18 +C01965 InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+2 C14H20N4O3 2 Marvin 26.1 7 2026-09-18 +C01965 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C01967 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C54H82O4 0 Marvin 26.1 7 2026-09-18 +C01967 InChI InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H82O4 0 Marvin 26.1 7 2026-09-18 +C01967 InChIKey UUGXJSBPSRROMU-WJNLUYJISA-N Marvin 26.1 7 2026-09-18 +C01968 SMILE CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H92 0 Marvin 26.1 7 2026-09-18 +C01968 InChI InChI=1S/C56H92/c1-14-25-47(4)28-16-29-49(6)32-18-33-51(8)36-20-37-53(10)40-22-41-55(12)44-24-45-56(13)43-23-42-54(11)39-21-38-52(9)35-19-34-50(7)31-17-30-48(5)27-15-26-46(2)3/h25-26,29-30,33-34,37-38,41-42,45H,14-24,27-28,31-32,35-36,39-40,43-44H2,1-13H3/b47-25+,48-30+,49-29+,50-34+,51-33+,52-38+,53-37+,54-42+,55-41+,56-45+ C56H92 0 Marvin 26.1 7 2026-09-18 +C01968 InChIKey VAJPCGVYTGDDAV-RPAYVJDFSA-N Marvin 26.1 7 2026-09-18 +C01969 SMILE [NH3+]C(CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 +C01969 InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2 C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 +C01969 InChIKey QLAHWTNCEYYDRR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01970 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01970 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01970 InChIKey GUBGYTABKSRVRQ-DCSYEGIMSA-N Marvin 26.1 7 2026-09-18 +C01971 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01971 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C01971 InChIKey GUBGYTABKSRVRQ-QUYVBRFLSA-N Marvin 26.1 7 2026-09-18 +C01983 SMILE O[C@@H](C([O-])=O)c1ccccc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C01983 InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C01983 InChIKey IWYDHOAUDWTVEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +C01984 SMILE O[C@H](C([O-])=O)c1ccccc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C01984 InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m0/s1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C01984 InChIKey IWYDHOAUDWTVEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C01986 SMILE CC12CC(=O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C01986 InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-13,15-17,20H,3-11H2,1-2H3 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C01986 InChIKey WDSIJVKJXHSMCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01987 SMILE Nc1ccccc1O C6H7NO 0 Marvin 26.1 7 2026-09-18 +C01987 InChI InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +C01987 InChIKey CDAWCLOXVUBKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01988 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +C01988 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +C01988 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01989 SMILE CCC(C(O)C([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C01989 InChI InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C01989 InChIKey JUCRENBZZQKFGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C01990 SMILE OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O C6H3O8 -3 Marvin 26.1 7 2026-09-18 +C01990 InChI InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3 C6H3O8 -3 Marvin 26.1 7 2026-09-18 +C01990 InChIKey YILAUJBAPQXZGM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C01991 SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C01991 InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C01991 InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C01993 SMILE O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12)C=O C10H10N4O5 0 Marvin 26.1 7 2026-09-18 +C01993 InChI InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 C10H10N4O5 0 Marvin 26.1 7 2026-09-18 +C01993 InChIKey UXDAQDIRNNXQHZ-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +C01995 SMILE CC(C)=NO C3H7NO 0 Marvin 26.1 7 2026-09-18 +C01995 InChI InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-18 +C01995 InChIKey PXAJQJMDEXJWFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01996 SMILE CC(=O)OCC[N+](C)(C)C C7H16NO2 1 Marvin 26.1 7 2026-09-18 +C01996 InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 C7H16NO2 1 Marvin 26.1 7 2026-09-18 +C01996 InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C01997 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3 0 Marvin 26.1 7 2026-09-18 +C01998 SMILE C=CC#N C3H3N 0 Marvin 26.1 7 2026-09-18 +C01998 InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C3H3N 0 Marvin 26.1 7 2026-09-18 +C01998 InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02000 SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 +C02001 SMILE OCC=C C3H6O 0 Marvin 26.1 7 2026-09-18 +C02001 InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C3H6O 0 Marvin 26.1 7 2026-09-18 +C02001 InChIKey XXROGKLTLUQVRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02003 SMILE Oc1cc([O-])c2cc(O)c([o+]c2c1)-c1cc([*])c(O)c([*])c1 C15H8O5 0 Marvin 26.1 7 2026-09-18 +C02004 SMILE C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +C02004 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C02004 InChIKey YONHOSLUBQJXPR-KCQAQPDRSA-N Marvin 26.1 7 2026-09-18 +C02006 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 +C02006 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-18 +C02006 InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-18 +C02007 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2O)cc1 C17H11O6 -1 Marvin 26.1 7 2026-09-18 +C02007 InChI InChI=1S/C17H12O6/c18-10-3-1-9(2-4-10)7-14-16(21)15(17(22)23-14)12-6-5-11(19)8-13(12)20/h1-8,18-21H/p-1/b14-7- C17H11O6 -1 Marvin 26.1 7 2026-09-18 +C02007 InChIKey LNJMXTRRBBPZDK-AUWJEWJLSA-M Marvin 26.1 7 2026-09-18 +C02008 SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-18 +C02008 InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-18 +C02008 InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-18 +C02009 SMILE c1nc2ccccc2[nH]1 C7H6N2 0 Marvin 26.1 7 2026-09-18 +C02009 InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) C7H6N2 0 Marvin 26.1 7 2026-09-18 +C02009 InChIKey HYZJCKYKOHLVJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02010 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +C02010 InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +C02010 InChIKey CXNPLSGKWMLZPZ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-18 +C02012 SMILE Oc1ccc(cc1O)C([*])C[NH2+][*] C8H10NO2 1 Marvin 26.1 7 2026-09-18 +C02013 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +C02013 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +C02013 InChIKey LUEWUZLMQUOBSB-YQGOCCRESA-N Marvin 26.1 7 2026-09-18 +C02015 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 +C02015 InChI InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-11/t21-,22-,27-,28-,29-,30-,31?,32?,39-,40-/m1/s1 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 +C02015 InChIKey YAISMNQCMHVVLO-DZZFYMDTSA-C Marvin 26.1 7 2026-09-18 +C02018 SMILE N#Cc1cnccn1 C5H3N3 0 Marvin 26.1 7 2026-09-18 +C02018 InChI InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H C5H3N3 0 Marvin 26.1 7 2026-09-18 +C02018 InChIKey PMSVVUSIPKHUMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02020 SMILE OC1CCCC1 C5H10O 0 Marvin 26.1 7 2026-09-18 +C02020 InChI InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 C5H10O 0 Marvin 26.1 7 2026-09-18 +C02020 InChIKey XCIXKGXIYUWCLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02022 SMILE OC[C@@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-18 +C02022 InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 +C02022 InChIKey UQPHVQVXLPRNCX-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C02023 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C02024 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C02024 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C02024 InChIKey AEMOLEFTQBMNLQ-VANFPWTGSA-M Marvin 26.1 7 2026-09-18 +C02026 SMILE [NH2+]=C1NCNC=C1 C4H8N3 1 Marvin 26.1 7 2026-09-18 +C02026 InChI InChI=1S/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,6H,3H2,(H2,5,7)/p+1 C4H8N3 1 Marvin 26.1 7 2026-09-18 +C02026 InChIKey WKKCYLSCLQVWFD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02027 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-18 +C02027 InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C26H31O8 -1 Marvin 26.1 7 2026-09-18 +C02027 InChIKey NLNLACOJSWLNHE-DYNITIQCSA-M Marvin 26.1 7 2026-09-18 +C02029 SMILE C[C@H](CO)CCNc1nc[nH]c2ncnc12 C10H15N5O 0 Marvin 26.1 7 2026-09-18 +C02029 InChI InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1 C10H15N5O 0 Marvin 26.1 7 2026-09-18 +C02029 InChIKey XXFACTAYGKKOQB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C02030 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02030 InChI InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b23-11+,24-17+/t25-,29-,30-,31+,35-/m1/s1 C36H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02030 InChIKey JJFLTPJLELNRAZ-HKVUSDLYSA-I Marvin 26.1 7 2026-09-18 +C02033 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +C02033 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +C02033 InChIKey XUFIWSHGXVLULG-IDLVJFIQSA-S Marvin 26.1 7 2026-09-18 +C02034 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H](C12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 +C02034 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14?,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 +C02034 InChIKey VNCQCPQAMDQEBY-YCXUMCKNSA-L Marvin 26.1 7 2026-09-18 +C02035 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 +C02035 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +C02035 InChIKey OXFPYCSNYOFUCH-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 +C02037 SMILE [NH3+]CC([O-])=NCC([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C02037 InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C02037 InChIKey YMAWOPBAYDPSLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02040 SMILE Oc1cccc2[nH]ccc12 C8H7NO 0 Marvin 26.1 7 2026-09-18 +C02040 InChI InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 +C02040 InChIKey NLMQHXUGJIAKTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02041 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02041 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02041 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 +C02043 SMILE OC(Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +C02043 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +C02043 InChIKey XGILAAMKEQUXLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02045 SMILE OC[C@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-18 +C02045 InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 +C02045 InChIKey UQPHVQVXLPRNCX-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C02046 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C02046 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C02046 InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-18 +C02048 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C02048 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C02048 InChIKey QIGJYVCQYDKYDW-LCOYTZNXSA-N Marvin 26.1 7 2026-09-18 +C02050 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02050 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02050 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-18 +C02051 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NOS2 0 Marvin 26.1 7 2026-09-18 +C02052 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +C02052 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +C02052 InChIKey LUEWUZLMQUOBSB-AYQJAVFRSA-N Marvin 26.1 7 2026-09-18 +C02055 SMILE [O-]C(=O)CNC([*])=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 +C02057 SMILE [NH3+]C(Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-18 +C02057 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) C9H11NO2 0 Marvin 26.1 7 2026-09-18 +C02057 InChIKey COLNVLDHVKWLRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02058 SMILE OP([O-])(=O)N[*] H2NO3P -1 Marvin 26.1 7 2026-09-18 +C02059 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-18 +C02059 InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C31H46O2 0 Marvin 26.1 7 2026-09-18 +C02059 InChIKey MBWXNTAXLNYFJB-LKUDQCMESA-N Marvin 26.1 7 2026-09-18 +C02060 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02060 InChI InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02060 InChIKey NRJQGHHZMSOUEN-HZLKACBZSA-I Marvin 26.1 7 2026-09-18 +C02064 SMILE CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 +C02064 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/p-1/t18-,19-/m0/s1 C20H37O2 -1 Marvin 26.1 7 2026-09-18 +C02064 InChIKey WGJJROVFWIXTPA-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +C02065 SMILE C[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +C02066 SMILE C[NH+]1C2CCC1CC(O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 +C02066 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1 C8H16NO 1 Marvin 26.1 7 2026-09-18 +C02066 InChIKey CYHOMWAPJJPNMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02067 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1cnc(O)nc1O C9H12N2O6 0 Marvin 26.1 7 2026-09-18 +C02067 InChI InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 C9H12N2O6 0 Marvin 26.1 7 2026-09-18 +C02067 InChIKey PTJWIQPHWPFNBW-GBNDHIKLSA-N Marvin 26.1 7 2026-09-18 +C02074 SMILE C\C=C1/[C@@H]2C[C@@H]3N([C@H]4C[C@]5([C@H](OC(C)=O)C24)C3=Nc2ccccc52)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H32N2O8 0 Marvin 26.1 7 2026-09-18 +C02074 InChI InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 C27H32N2O8 0 Marvin 26.1 7 2026-09-18 +C02074 InChIKey OSJPGOJPRNTSHP-ICYIRATMSA-N Marvin 26.1 7 2026-09-18 +C02075 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 +C02076 SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 +C02076 InChI InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 +C02076 InChIKey HAIWUXASLYEWLM-QTSLKERKSA-N Marvin 26.1 7 2026-09-18 +C02077 SMILE NNC([O-])=[NH2+] CH5N3O 0 Marvin 26.1 7 2026-09-18 +C02077 InChI InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) CH5N3O 0 Marvin 26.1 7 2026-09-18 +C02077 InChIKey DUIOPKIIICUYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02078 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 +C02078 InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 +C02078 InChIKey UNFWWIHTNXNPBV-WXKVUWSESA-O Marvin 26.1 7 2026-09-18 +C02079 SMILE C[NH2+][C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 +C02079 InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 +C02079 InChIKey HKSZLNNOFSGOKW-ZGQXJOJZSA-N Marvin 26.1 7 2026-09-18 +C02080 SMILE [O-]C1=C2C(=O)OC(=O)C2=CC(=O)C([O-])=C1 C9H2O6 -2 Marvin 26.1 7 2026-09-18 +C02080 InChI InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-2 C9H2O6 -2 Marvin 26.1 7 2026-09-18 +C02080 InChIKey IECSWTFJOUGQFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02081 SMILE COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C([O-])=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O C25H21N4O8 -1 Marvin 26.1 7 2026-09-18 +C02081 InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/p-1 C25H21N4O8 -1 Marvin 26.1 7 2026-09-18 +C02081 InChIKey PVYJZLYGTZKPJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02083 SMILE C1OC1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 +C02083 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C8H8O 0 Marvin 26.1 7 2026-09-18 +C02083 InChIKey AWMVMTVKBNGEAK-UHFFFAOYSA-N Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 +C02091 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +C02091 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +C02091 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-18 +C02094 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +C02094 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-18 +C02094 InChIKey OENHQHLEOONYIE-JLTXGRSLSA-N Marvin 26.1 7 2026-09-18 +C02095 SMILE C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02095 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 C6H12O5 0 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InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1/t16-,17-,18+/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 +C02117 InChIKey CQJGVSCAFSXDSB-KURKYZTESA-M Marvin 26.1 7 2026-09-18 +C02118 SMILE [O-]C(=O)C([*])C(=O)C([*])C([*])=O C5H2O4 -1 Marvin 26.1 7 2026-09-18 +C02119 SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4 -1 Marvin 26.1 7 2026-09-18 +C02122 SMILE CCCC(=O)CC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C02122 InChI InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C02122 InChIKey BDCLDNALSPBWPQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02123 SMILE CCCC([C@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +C02123 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4?,5-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 +C02123 InChIKey LOLHYFQEDPGSHZ-AKGZTFGVSA-L Marvin 26.1 7 2026-09-18 +C02124 SMILE Oc1ccc(Cl)cc1 C6H5ClO 0 Marvin 26.1 7 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InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 C10H7NO3 0 Marvin 26.1 7 2026-09-18 +C02172 InChIKey LPGDEHBASRKTDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02173 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC([*])=O)C([O-])=O C10H15NO8 -1 Marvin 26.1 7 2026-09-18 +C02180 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +C02180 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +C02180 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02181 SMILE [O-]C(=O)COc1ccccc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C02181 InChI InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C02181 InChIKey LCPDWSOZIOUXRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02183 SMILE Oc1cc(O)cc(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C02183 InChI InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 +C02183 InChIKey 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InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 +C02191 InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-18 +C02193 SMILE C\C(=N\O)C([O-])=O C3H4NO3 -1 Marvin 26.1 7 2026-09-18 +C02193 InChI InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1/b4-2- C3H4NO3 -1 Marvin 26.1 7 2026-09-18 +C02193 InChIKey MVGBKLTYYAYYGY-RQOWECAXSA-M Marvin 26.1 7 2026-09-18 +C02195 SMILE [O-]S(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1 C17H27O4S -1 Marvin 26.1 7 2026-09-18 +C02195 InChI InChI=1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/p-1 C17H27O4S -1 Marvin 26.1 7 2026-09-18 +C02195 InChIKey ULRQJNITUNNDBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02196 SMILE [*]N([*])[*] N 0 Marvin 26.1 7 2026-09-18 +C02197 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C02197 InChI InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C02197 InChIKey BPEWUONYVDABNZ-DZBHQSCQSA-N Marvin 26.1 7 2026-09-18 +C02198 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C02198 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C02198 InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-M Marvin 26.1 7 2026-09-18 +C02199 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C02199 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C02199 InChIKey DRDCJEIZVLVWNC-YUJZQKNVSA-K Marvin 26.1 7 2026-09-18 +C02200 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +C02200 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +C02200 InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-18 +C02201 SMILE COc1ccc(C=O)cc1OC C9H10O3 0 Marvin 26.1 7 2026-09-18 +C02201 InChI InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 +C02201 InChIKey WJUFSDZVCOTFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02202 SMILE [O-]C(=N[C@@H](CN=[N])Cc1ccccc1)[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1 C25H27N4O 0 Marvin 26.1 7 2026-09-18 +C02202 InChI InChI=1S/C25H27N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,29,30)/t23-,24+/m1/s1 C25H27N4O 0 Marvin 26.1 7 2026-09-18 +C02202 InChIKey CZJUSSHSHCOVLO-RPWUZVMVSA-N Marvin 26.1 7 2026-09-18 +C02203 SMILE CC(C)C[C@@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])OCc1ccccc1)C([O-])=NO C23H26N3O6 -3 Marvin 26.1 7 2026-09-18 +C02203 InChI InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/p-3/t19-,20+/m1/s1 C23H26N3O6 -3 Marvin 26.1 7 2026-09-18 +C02203 InChIKey YBHTVSIBHATTHP-UXHICEINSA-K Marvin 26.1 7 2026-09-18 +C02204 SMILE O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02204 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02204 InChIKey SRBFZHDQGSBBOR-STGXQOJASA-N Marvin 26.1 7 2026-09-18 +C02205 SMILE O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02205 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02205 InChIKey SRBFZHDQGSBBOR-LECHCGJUSA-N Marvin 26.1 7 2026-09-18 +C02206 SMILE C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(C)=C3[C@H]2OC1=O C15H18O3 0 Marvin 26.1 7 2026-09-18 +C02206 InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C02206 InChIKey XJHDMGJURBVLLE-BOCCBSBMSA-N Marvin 26.1 7 2026-09-18 +C02207 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +C02207 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +C02207 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +C02209 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C02209 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C02209 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 +C02213 SMILE CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C02213 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C02213 InChIKey MDFQXBNVOAKNAY-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 +C02214 SMILE [O-]C(=O)C\C=C\C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +C02214 InChI InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 +C02214 InChIKey XVOUMQNXTGKGMA-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +C02216 SMILE CN1C=Nc2[nH]cnc2C1=[NH2+] C6H8N5 1 Marvin 26.1 7 2026-09-18 +C02216 InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/p+1 C6H8N5 1 Marvin 26.1 7 2026-09-18 +C02216 InChIKey SATCOUWSAZBIJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02217 SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C02217 InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C02217 InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02218 SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 +C02218 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 +C02218 InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02220 SMILE [NH3+]\C(=C\C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +C02220 InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1-,4-2+ C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +C02220 InChIKey ZRHONLCTYUYMIQ-HSFFGMMNSA-M Marvin 26.1 7 2026-09-18 +C02221 SMILE N#Cc1ccccn1 C6H4N2 0 Marvin 26.1 7 2026-09-18 +C02221 InChI InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H C6H4N2 0 Marvin 26.1 7 2026-09-18 +C02221 InChIKey FFNVQNRYTPFDDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02222 SMILE [O-]C(=O)CC(=O)\C=C/C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +C02222 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 +C02222 InChIKey SOXXPQLIZIPMIZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +C02223 SMILE CCC(C)C=O C5H10O 0 Marvin 26.1 7 2026-09-18 +C02223 InChI InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 C5H10O 0 Marvin 26.1 7 2026-09-18 +C02223 InChIKey BYGQBDHUGHBGMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02224 SMILE CC(O)C[N+](C)(C)C C6H16NO 1 Marvin 26.1 7 2026-09-18 +C02224 InChI InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C6H16NO 1 Marvin 26.1 7 2026-09-18 +C02224 InChIKey JPKKMFOXWKNEEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02225 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +C02225 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +C02225 InChIKey YNOXCRMFGMSKIJ-WVBDSBKLSA-K Marvin 26.1 7 2026-09-18 +C02226 SMILE C\C(=C\C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +C02226 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C5H4O4 -2 Marvin 26.1 7 2026-09-18 +C02226 InChIKey HNEGQIOMVPPMNR-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +C02227 SMILE Nc1ccc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-18 +C02227 InChI InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-18 +C02227 InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02230 SMILE CN1c2[nH]cnc2C([O-])=NC1=[NH2+] C6H7N5O 0 Marvin 26.1 7 2026-09-18 +C02230 InChI InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) C6H7N5O 0 Marvin 26.1 7 2026-09-18 +C02230 InChIKey XHBSBNYEHDQRCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02231 SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-18 +C02231 InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-18 +C02231 InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +C02232 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C02232 InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C02232 InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +C02233 SMILE CCC(=O)CC([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-18 +C02233 InChI InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +C02233 InChIKey FHSUFDYFOHSYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02234 SMILE N#Cc1ccncc1 C6H4N2 0 Marvin 26.1 7 2026-09-18 +C02234 InChI InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H C6H4N2 0 Marvin 26.1 7 2026-09-18 +C02234 InChIKey GPHQHTOMRSGBNZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02235 SMILE Oc1ccc(cc1O)[N+]([O-])=O C6H5NO4 0 Marvin 26.1 7 2026-09-18 +C02235 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InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02249 InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-18 +C02252 SMILE O[NH2+][*] H3NO 1 Marvin 26.1 7 2026-09-18 +C02253 SMILE NC(=[NH2+])NCCCCN=C(O)c1ccccc1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 +C02253 InChI InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 +C02253 InChIKey ZRBMNUPECIGKKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02255 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]1O C13H18N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C02256 SMILE O[C@H]1CC[NH+]2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 C8H16NO4 1 Marvin 26.1 7 2026-09-18 +C02256 InChI InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1 C8H16NO4 1 Marvin 26.1 7 2026-09-18 +C02256 InChIKey JDVVGAQPNNXQDW-TVNFTVLESA-O Marvin 26.1 7 2026-09-18 +C02261 SMILE CC[C@@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C02261 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C02261 InChIKey QWCKQJZIFLGMSD-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C02262 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C02262 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C02262 InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 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InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9+/m0/s1 C11H17N4O4 1 Marvin 26.1 7 2026-09-18 +C02267 InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-O Marvin 26.1 7 2026-09-18 +C02269 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 +C02271 SMILE ClCCl CH2Cl2 0 Marvin 26.1 7 2026-09-18 +C02271 InChI InChI=1S/CH2Cl2/c2-1-3/h1H2 CH2Cl2 0 Marvin 26.1 7 2026-09-18 +C02271 InChIKey YMWUJEATGCHHMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02272 SMILE CCSCC C4H10S 0 Marvin 26.1 7 2026-09-18 +C02272 InChI InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 C4H10S 0 Marvin 26.1 7 2026-09-18 +C02272 InChIKey LJSQFQKUNVCTIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02273 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 +C02273 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 +C02273 InChIKey IGSYEZFZPOZFNC-LKIWRGPLSA-L Marvin 26.1 7 2026-09-18 +C02274 SMILE O=C1CCc2ccccc2O1 C9H8O2 0 Marvin 26.1 7 2026-09-18 +C02274 InChI InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 +C02274 InChIKey VMUXSMXIQBNMGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02277 SMILE CCCCCCCCCCCCO C12H26O 0 Marvin 26.1 7 2026-09-18 +C02277 InChI InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 C12H26O 0 Marvin 26.1 7 2026-09-18 +C02277 InChIKey LQZZUXJYWNFBMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02278 SMILE CCCCCCCCCCCC=O C12H24O 0 Marvin 26.1 7 2026-09-18 +C02278 InChI InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 C12H24O 0 Marvin 26.1 7 2026-09-18 +C02278 InChIKey HFJRKMMYBMWEAD-UHFFFAOYSA-N Marvin 26.1 7 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InChIKey ROBFUDYVXSDBQM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02289 SMILE CC(=C)[C@@H]1CCC(C)=CC1=O C10H14O 0 Marvin 26.1 7 2026-09-18 +C02289 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C02289 InChIKey SEZLYIWMVRUIKT-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +C02290 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-18 +C02290 InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/t6-/m1/s1 C7H16N2O2 0 Marvin 26.1 7 2026-09-18 +C02290 InChIKey KWIXGIMKELMNGH-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +C02291 SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C02291 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C02291 InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +C02293 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/OC=O C15H24O2 0 Marvin 26.1 7 2026-09-18 +C02293 InChI InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ C15H24O2 0 Marvin 26.1 7 2026-09-18 +C02293 InChIKey MJURCEOLOMHLAX-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-18 +C02294 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-18 +C02294 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-18 +C02294 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02295 SMILE CC(C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +C02295 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 +C02295 InChIKey IZFHMLDRUVYBGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02298 SMILE CC(=O)n1cc([O-])c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 +C02298 InChI InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 +C02298 InChIKey NNJXIAOPPYUVAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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+C02306 InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02314 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C02314 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C02314 InChIKey PXGPLTODNUVGFL-JZFBHDEDSA-M Marvin 26.1 7 2026-09-18 +C02315 SMILE SC[C@@H](NC([*])=O)C(=O)N[C@H](CS)C(=O)N[*] C7H11N3O3S2 0 Marvin 26.1 7 2026-09-18 +C02318 SMILE [*]C([*])SSC([*])[*] C2H2S2 0 Marvin 26.1 7 2026-09-18 +C02319 SMILE OCC(=O)C(O)[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +C02320 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6S -1 Marvin 26.1 7 2026-09-18 +C02323 SMILE OCc1ccccc1O C7H8O2 0 Marvin 26.1 7 2026-09-18 +C02323 InChI InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +C02330 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +C02330 InChIKey HDYANYHVCAPMJV-NTWGTYGRSA-J Marvin 26.1 7 2026-09-18 +C02331 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=C C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02331 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02331 InChIKey UATIGEHITDTAGF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +C02332 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 +C02333 SMILE CC(O)C(=O)C1=[NH+]c2c([O-])nc(O)nc2N[CH-]1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 +C02333 InChI InChI=1S/C9H9N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,14H,1H3,(H3,10,12,13,16,17)/q-1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 +C02333 InChIKey CXEKKSMCHKIOMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02334 SMILE CC1=CC(=O)Oc2cc(N[C@@H](CCCNC(N)=[NH2+])C([O-])=NC(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])OCc3ccccc3)ccc12 C30H39N9O6 0 Marvin 26.1 7 2026-09-18 +C02334 InChI InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-22(9-5-13-35-28(31)32)26(41)39-27(42)23(10-6-14-36-29(33)34)38-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23,37H,5-6,9-10,13-14,17H2,1H3,(H,38,43)(H4,31,32,35)(H4,33,34,36)(H,39,41,42)/t22-,23-/m0/s1 C30H39N9O6 0 Marvin 26.1 7 2026-09-18 +C02334 InChIKey MPTXQKPPFWMRPT-GOTSBHOMSA-N Marvin 26.1 7 2026-09-18 +C02335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[NH3+] C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C02335 InChI InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C02335 InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-J Marvin 26.1 7 2026-09-18 +C02336 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C02336 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C02336 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 +C02337 SMILE O[C@@H]1CO[C@@H](O[*])[C@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +C02338 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02338 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02338 InChIKey SHZGCJCMOBCMKK-YJRYQGEOSA-N Marvin 26.1 7 2026-09-18 +C02341 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 +C02341 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-18 +C02341 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-18 +C02343 SMILE C[C@@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C02343 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C02343 InChIKey DLNKOYKMWOXYQA-VXNVDRBHSA-O Marvin 26.1 7 2026-09-18 +C02344 SMILE CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-18 +C02344 InChI InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C02344 InChIKey IAIHUHQCLTYTSF-MRTMQBJTSA-N Marvin 26.1 7 2026-09-18 +C02345 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +C02345 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +C02345 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-18 +C02348 SMILE [O-]C(=[NH2+])N[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +C02348 InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m1/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +C02348 InChIKey POJWUDADGALRAB-PVQJCKRUSA-M Marvin 26.1 7 2026-09-18 +C02350 SMILE [O-]C(=[NH2+])N[C@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +C02350 InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m0/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +C02350 InChIKey POJWUDADGALRAB-SFOWXEAESA-M Marvin 26.1 7 2026-09-18 +C02351 SMILE O=C1C=CC=CC1=O C6H4O2 0 Marvin 26.1 7 2026-09-18 +C02351 InChI InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-18 +C02351 InChIKey WOAHJDHKFWSLKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02353 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +C02353 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +C02353 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +C02354 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +C02354 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +C02354 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +C02355 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC([O-])=NC1=O C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 +C02355 InChI InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 +C02355 InChIKey HWDMHJDYMFRXOX-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +C02356 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C02356 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C02356 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C02357 SMILE [O-]C(=O)c1ccccc1Cl C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +C02357 InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +C02357 InChIKey IKCLCGXPQILATA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02359 SMILE [O-]C(=O)c1ccccc1F C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +C02359 InChI InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +C02359 InChIKey NSTREUWFTAOOKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02360 SMILE OC(CCCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C02360 InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C02360 InChIKey OTTXIFWBPRRYOG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02362 SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-18 +C02362 InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-18 +C02362 InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02363 SMILE CCOc1cccc(c1)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 +C02363 InChI InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +C02363 InChIKey DTFQMPQJMDEWKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02364 SMILE [O-]C(=O)c1cccc(F)c1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +C02364 InChI InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +C02364 InChIKey MXNBDFWNYRNIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02366 SMILE CC1C([O-])=[NH+]c2ccccc12 C9H9NO 0 Marvin 26.1 7 2026-09-18 +C02366 InChI InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) C9H9NO 0 Marvin 26.1 7 2026-09-18 +C02366 InChIKey BBZCPUCZKLTAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02367 SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-18 +C02367 InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-18 +C02367 InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02370 SMILE [O-]C(=O)c1ccc(Cl)cc1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +C02370 InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +C02370 InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02371 SMILE [O-]C(=O)c1ccc(F)cc1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +C02371 InChI InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +C02371 InChIKey BBYDXOIZLAWGSL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02372 SMILE Nc1ccc(O)cc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +C02372 InChI InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +C02372 InChIKey PLIKAWJENQZMHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02373 SMILE CC(C)CCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 +C02373 InChI InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C6H12O 0 Marvin 26.1 7 2026-09-18 +C02373 InChIKey JGEGJYXHCFUMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02375 SMILE Oc1ccc(Cl)cc1O C6H5ClO2 0 Marvin 26.1 7 2026-09-18 +C02375 InChI InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5ClO2 0 Marvin 26.1 7 2026-09-18 +C02375 InChIKey WWOBYPKUYODHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02376 SMILE CC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-18 +C02376 InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-18 +C02376 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02378 SMILE [NH3+]CCCCCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C02378 InChI InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C02378 InChIKey SLXKOJJOQWFEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02379 SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +C02379 InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +C02379 InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C02380 SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-18 +C02380 InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-18 +C02380 InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02381 SMILE COc1cc(O)c2C(=O)O[C@H](C)Cc2c1 C11H12O4 0 Marvin 26.1 7 2026-09-18 +C02381 InChI InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 C11H12O4 0 Marvin 26.1 7 2026-09-18 +C02381 InChIKey AIFNAMVERSBWPS-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +C02385 SMILE NC(=[NH2+])NCCCC([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +C02385 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +C02385 InChIKey ODKSFYDXXFIFQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02389 SMILE O[C]1C=CC(=O)C=C1 C6H5O2 0 Marvin 26.1 7 2026-09-18 +C02389 InChI InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-18 +C02389 InChIKey XLHUBROMZOAQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02390 SMILE C\[N+]([O-])=N\CO C2H6N2O2 0 Marvin 26.1 7 2026-09-18 +C02390 InChI InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3- C2H6N2O2 0 Marvin 26.1 7 2026-09-18 +C02390 InChIKey BJNBRIBHKLJMAG-ARJAWSKDSA-N Marvin 26.1 7 2026-09-18 +C02391 SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 +C02394 SMILE OC\C=C\c1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-18 +C02394 InChI InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ C9H10O 0 Marvin 26.1 7 2026-09-18 +C02394 InChIKey OOCCDEMITAIZTP-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +C02395 SMILE O=C1CCCC=C1 C6H8O 0 Marvin 26.1 7 2026-09-18 +C02395 InChI InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 C6H8O 0 Marvin 26.1 7 2026-09-18 +C02395 InChIKey FWFSEYBSWVRWGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02399 SMILE O[C@@H]1CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]1O C9H14N2O7 0 Marvin 26.1 7 2026-09-18 +C02400 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-18 +C02400 InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-18 +C02400 InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-18 +C02401 SMILE [*]N([*])c1ccccc1 C6H5N 0 Marvin 26.1 7 2026-09-18 +C02403 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +C02405 SMILE [O-]P([O-])(=O)OC=O CHO5P -2 Marvin 26.1 7 2026-09-18 +C02405 InChI InChI=1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2 CHO5P -2 Marvin 26.1 7 2026-09-18 +C02405 InChIKey TVISEJUYYBUVNV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02411 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CC([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C02411 InChI InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b5-3+/t14-,19-,20-,21+,25-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C02411 InChIKey URTLOTISFJPPOU-DEGQQWIJSA-H Marvin 26.1 7 2026-09-18 +C02415 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C02419 SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 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[NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-18 +C02427 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-18 +C02427 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C02431 SMILE C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02431 InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02431 InChIKey AFNUZVCFKQUDBJ-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 +C02434 SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 +C02436 SMILE C[NH2+][*] CH5N 1 Marvin 26.1 7 2026-09-18 +C02441 SMILE CCN1C(=O)C=CC1=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +C02441 InChI InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +C02441 InChIKey HDFGOPSGAURCEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02442 SMILE C[NH2+]CCc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 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InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02451 InChIKey GJSFKOVNQYGUGN-JQVZGLFNSA-I Marvin 26.1 7 2026-09-18 +C02452 SMILE CC(=C)[C@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C02452 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C02452 InChIKey NDTYTMIUWGWIMO-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +C02453 SMILE CC12CCCC1C1CCc3cc(O)ccc3C1CC2 C18H24O 0 Marvin 26.1 7 2026-09-18 +C02453 InChI InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 C18H24O 0 Marvin 26.1 7 2026-09-18 +C02453 InChIKey HJKVPZJVBHWFCQ-UHFFFAOYSA-N 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26.1 7 2026-09-18 +C02462 InChIKey KXSDPILWMGFJMM-OPRDCNLKSA-N Marvin 26.1 7 2026-09-18 +C02463 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\C3=[NH+]/C(=C\c4[nH]c(Cc5[nH]c(\C=C1/N2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)/[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 +C02463 InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 +C02463 InChIKey CSWLXNNNLVVXKD-ZIBVGKFXSA-G Marvin 26.1 7 2026-09-18 +C02465 SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +C02465 InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +C02465 InChIKey AUYYCJSJGJYCDS-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C02466 SMILE [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 O9P3 -3 Marvin 26.1 7 2026-09-18 +C02466 InChI InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 O9P3 -3 Marvin 26.1 7 2026-09-18 +C02466 InChIKey AZSFNUJOCKMOGB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C02467 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +C02467 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +C02467 InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-18 +C02469 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +C02469 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +C02469 InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-18 +C02470 SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +C02470 InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +C02470 InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02472 SMILE C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +C02473 SMILE O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +C02475 SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +C02476 SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02476 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02476 InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N Marvin 26.1 7 2026-09-18 +C02477 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +C02477 InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +C02477 InChIKey GVJHHUAWPYXKBD-IEOSBIPESA-N Marvin 26.1 7 2026-09-18 +C02478 SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C02479 SMILE O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02479 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02479 InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 +C02480 SMILE [O-]C(=O)\C=C/C=C\C([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-18 +C02480 InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- C6H4O4 -2 Marvin 26.1 7 2026-09-18 +C02480 InChIKey TXXHDPDFNKHHGW-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 +C02483 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +C02483 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +C02483 InChIKey QUEDXNHFTDJVIY-DQCZWYHMSA-N Marvin 26.1 7 2026-09-18 +C02484 SMILE C[C@@H]1CCC([C@@H](O)C1)=C(C)C C10H18O 0 Marvin 26.1 7 2026-09-18 +C02484 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C02484 InChIKey JGVWYJDASSSGEK-SCZZXKLOSA-N Marvin 26.1 7 2026-09-18 +C02485 SMILE CC(=C)[C@H]1CCC(C)=CC1=O C10H14O 0 Marvin 26.1 7 2026-09-18 +C02485 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C02485 InChIKey SEZLYIWMVRUIKT-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +C02486 SMILE CC(C)[C@H]([NH3+])CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C02486 InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C02486 InChIKey GLUJNGJDHCTUJY-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C02487 SMILE C[C@@H](N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C13H20N3O5 -3 Marvin 26.1 7 2026-09-18 +C02487 InChI InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t8-,11+/m1/s1 C13H20N3O5 -3 Marvin 26.1 7 2026-09-18 +C02487 InChIKey GREPICCJTJBJKO-KCJUWKMLSA-K Marvin 26.1 7 2026-09-18 +C02488 SMILE CCC(O)(CC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C02488 InChI InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C02488 InChIKey YVYGHRNLPUMVBU-ZCFIWIBFSA-L Marvin 26.1 7 2026-09-18 +C02489 SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +C02494 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=[NH2+] C11H16N5O4 1 Marvin 26.1 7 2026-09-18 +C02494 InChI InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O4 1 Marvin 26.1 7 2026-09-18 +C02494 InChIKey GFYLSDSUCHVORB-IOSLPCCCSA-O Marvin 26.1 7 2026-09-18 +C02495 SMILE Oc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C02495 InChI InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C02495 InChIKey ZCTNPCRBEWXCGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02496 SMILE [O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H3N2O5 -1 Marvin 26.1 7 2026-09-18 +C02496 InChI InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1 C6H3N2O5 -1 Marvin 26.1 7 2026-09-18 +C02496 InChIKey UFBJCMHMOXMLKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02497 SMILE OCC#CCO C4H6O2 0 Marvin 26.1 7 2026-09-18 +C02497 InChI InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 C4H6O2 0 Marvin 26.1 7 2026-09-18 +C02497 InChIKey DLDJFQGPPSQZKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02498 SMILE CCCCC(CC)CO C8H18O 0 Marvin 26.1 7 2026-09-18 +C02498 InChI InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 C8H18O 0 Marvin 26.1 7 2026-09-18 +C02498 InChIKey YIWUKEYIRIRTPP-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3 C20H22O7 0 Marvin 26.1 7 2026-09-18 +C02549 InChIKey QISUKJAAXYVLMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02555 SMILE Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-18 +C02555 InChI InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-18 +C02555 InChIKey FWTNBXHOBWPZGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02557 SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C02557 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C02557 InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-18 +C02560 SMILE CC(=O)n1ccnc1 C5H6N2O 0 Marvin 26.1 7 2026-09-18 +C02560 InChI InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3 C5H6N2O 0 Marvin 26.1 7 2026-09-18 +C02560 InChIKey VIHYIVKEECZGOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02562 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C([O-])=O C7H13N4O3 0 Marvin 26.1 7 2026-09-18 +C02564 SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-18 +C02564 InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-18 +C02564 InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-18 +C02565 SMILE CN1CC([O-])=NC1=O C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C02565 InChI InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C02565 InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02567 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-18 +C02567 InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-18 +C02567 InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C02569 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C02569 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C02569 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-18 +C02571 SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-18 +C02571 InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-18 +C02571 InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +C02572 SMILE COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C([O-])=O)ccc1O C17H19O9 -1 Marvin 26.1 7 2026-09-18 +C02572 InChI InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,13-,15-,17+/m1/s1 C17H19O9 -1 Marvin 26.1 7 2026-09-18 +C02572 InChIKey RAGZUCNPTLULOL-KJJWLSQTSA-M Marvin 26.1 7 2026-09-18 +C02574 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 +C02574 InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 +C02574 InChIKey KFNFRHMHJQINPB-GHXCTMGLSA-K Marvin 26.1 7 2026-09-18 +C02575 SMILE [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl5O -1 Marvin 26.1 7 2026-09-18 +C02575 InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C6Cl5O -1 Marvin 26.1 7 2026-09-18 +C02575 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02576 SMILE CC(=C)C1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C02576 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C02576 InChIKey RUMOYJJNUMEFDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02577 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)COc1ccccc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C02577 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C02577 InChIKey SBPBPUFWNOBPMN-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +C02578 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 +C02578 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 +C02578 InChIKey NEZJDVYDSZTRFS-YBXAARCKSA-N Marvin 26.1 7 2026-09-18 +C02581 SMILE CCC(O)=NCCCCNC(N)=[NH2+] C8H19N4O 1 Marvin 26.1 7 2026-09-18 +C02581 InChI InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)/p+1 C8H19N4O 1 Marvin 26.1 7 2026-09-18 +C02581 InChIKey WVTOFVPEEGNUHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02582 SMILE [*]NC(=O)[C@H]1CSSC[C@@H](NC([*])=O)C(=O)N1 C7H9N3O3S2 0 Marvin 26.1 7 2026-09-18 +C02583 SMILE NC(=O)CC[C@H](NC([*])=O)C(=O)N[*] C6H9N3O3 0 Marvin 26.1 7 2026-09-18 +C02587 SMILE CC(=O)C1=NC2=C(NC(=[NH2+])N=C2[O-])NCC1 C9H11N5O2 0 Marvin 26.1 7 2026-09-18 +C02587 InChI InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) C9H11N5O2 0 Marvin 26.1 7 2026-09-18 +C02587 InChIKey XEAAIJWYCBLWNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02588 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 +C02588 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-18 +C02588 InChIKey VYGQUTWHTHXGQB-FFHKNEKCSA-N Marvin 26.1 7 2026-09-18 +C02589 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7S -1 Marvin 26.1 7 2026-09-18 +C02590 SMILE CC12CCCC1C1CCc3cc(OS([O-])(=O)=O)ccc3C1CC2 C18H23O4S -1 Marvin 26.1 7 2026-09-18 +C02590 InChI InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1 C18H23O4S -1 Marvin 26.1 7 2026-09-18 +C02590 InChIKey KFFRVXQLZSOXIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02591 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C02591 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C02591 InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 +C02592 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO5S -2 Marvin 26.1 7 2026-09-18 +C02592 InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H43NO5S -2 Marvin 26.1 7 2026-09-18 +C02592 InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-L Marvin 26.1 7 2026-09-18 +C02593 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02593 InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02593 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +C02595 SMILE [O-]C(=O)Cc1cccs1 C6H5O2S -1 Marvin 26.1 7 2026-09-18 +C02595 InChI InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1 C6H5O2S -1 Marvin 26.1 7 2026-09-18 +C02595 InChIKey SMJRBWINMFUUDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02596 SMILE Cc1ccccc1CC#N C9H9N 0 Marvin 26.1 7 2026-09-18 +C02596 InChI InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 +C02596 InChIKey WMGVPDQNPUQRND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02601 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C02603 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C02604 SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02604 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C02604 InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N Marvin 26.1 7 2026-09-18 +C02605 SMILE C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +C02611 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C02611 InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C02611 InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-18 +C02612 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C02612 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C02612 InChIKey XFTRTWQBIOMVPK-RXMQYKEDSA-L Marvin 26.1 7 2026-09-18 +C02614 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C02614 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C02614 InChIKey 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2026-09-18 +C02712 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +C02712 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +C02712 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C02713 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H17NO8 -2 Marvin 26.1 7 2026-09-18 +C02713 InChI InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-2/t4-,6-,7-,8-,9-,11?/m1/s1 C11H17NO8 -2 Marvin 26.1 7 2026-09-18 +C02713 InChIKey MNLRQHMNZILYPY-MKFCKLDKSA-L Marvin 26.1 7 2026-09-18 +C02714 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-18 +C02714 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-18 +C02714 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02715 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 +C02716 SMILE NC(=O)CC[C@H](NC([*])=O)C([O-])=O C6H8N2O4 -1 Marvin 26.1 7 2026-09-18 +C02717 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)ccc1O C18H18NO4 -1 Marvin 26.1 7 2026-09-18 +C02717 InChI InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/p-1/b9-5+ C18H18NO4 -1 Marvin 26.1 7 2026-09-18 +C02717 InChIKey NPNNKDMSXVRADT-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 +C02718 SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +C02718 InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +C02718 InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02720 SMILE ONc1ccccc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +C02720 InChI InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H C6H7NO 0 Marvin 26.1 7 2026-09-18 +C02720 InChIKey CKRZKMFTZCFYGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02721 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C02721 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C02721 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C02722 SMILE CCCCCC([O-])=[NH+]C C7H15NO 0 Marvin 26.1 7 2026-09-18 +C02722 InChI InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) C7H15NO 0 Marvin 26.1 7 2026-09-18 +C02722 InChIKey RSPBQSYWXAROOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02723 SMILE C[NH2+]CCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 +C02723 InChI InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 +C02723 InChIKey RMIVMBYMDISYFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C02724 SMILE C[n+]1ccccc1 C6H8N 1 Marvin 26.1 7 2026-09-18 +C02724 InChI InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 C6H8N 1 Marvin 26.1 7 2026-09-18 +C02724 InChIKey PQBAWAQIRZIWIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02725 SMILE CC([O-])=NC1CC([NH3+])C(O)C(O[C@@H]2O[C@H](CO)[C@@H](OC3OC(C[NH3+])C(O)C(O)C3[NH3+])[C@H]2O)C1OC1OC(C[NH3+])C(O)C(O)C1[NH3+] C25H52N6O14 4 Marvin 26.1 7 2026-09-18 +C02725 InChI InChI=1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+4/t7?,8?,9?,10?,11-,12?,13?,14?,15?,16?,17?,18?,19-,20?,21-,22?,23?,24?,25+/m1/s1 C25H52N6O14 4 Marvin 26.1 7 2026-09-18 +C02725 InChIKey GDIGCFFRSPUIEB-ASFNGMDNSA-R Marvin 26.1 7 2026-09-18 +C02726 SMILE [NH3+]CCCCNC(=[NH2+])NP([O-])([O-])=O C5H15N4O3P 0 Marvin 26.1 7 2026-09-18 +C02726 InChI InChI=1S/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12) C5H15N4O3P 0 Marvin 26.1 7 2026-09-18 +C02726 InChIKey XRIJEUUBWMQQRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02727 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +C02727 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +C02727 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C02728 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +C02728 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +C02728 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +C02730 SMILE [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-18 +C02730 InChI InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-18 +C02730 InChIKey YIVWQNVQRXFZJB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02732 SMILE [*]NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC([*])=O C12H11N3O2 0 Marvin 26.1 7 2026-09-18 +C02734 SMILE [O-]P([O-])(=O)Oc1ccccc1 C6H5O4P -2 Marvin 26.1 7 2026-09-18 +C02734 InChI InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2 C6H5O4P -2 Marvin 26.1 7 2026-09-18 +C02734 InChIKey CMPQUABWPXYYSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02735 SMILE [NH3+]CC(O)c1ccccc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +C02735 InChI InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +C02735 InChIKey ULSIYEODSMZIPX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02736 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 +C02737 SMILE [NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10P -1 Marvin 26.1 7 2026-09-18 +C02739 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-18 +C02739 InChI InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-5/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-18 +C02739 InChIKey RKNHJBVBFHDXGR-KEOHHSTQSA-I Marvin 26.1 7 2026-09-18 +C02740 SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +C02740 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +C02740 InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +C02741 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 +C02741 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 +C02741 InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 +C02743 SMILE SC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 +C02744 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-18 +C02744 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-18 +C02744 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-18 +C02747 SMILE CC(=O)[C-]1C(O)=CC2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O C18H17O7 -1 Marvin 26.1 7 2026-09-18 +C02747 InChI InChI=1S/C18H17O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,10,21-23H,1-4H3/q-1 C18H17O7 -1 Marvin 26.1 7 2026-09-18 +C02747 InChIKey RDOKFZWPYOWSOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02749 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +C02750 SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-18 +C02750 InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-18 +C02750 InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +C02752 SMILE CC1=CC(O)=CC(=O)O1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C02752 InChI InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C02752 InChIKey NSYSSMYQPLSPOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02753 SMILE OC[C@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 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2026-09-18 +C02765 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C02765 InChIKey KWGRBVOPPLSCSI-WCBMZHEXSA-O Marvin 26.1 7 2026-09-18 +C02766 SMILE OC(NC([O-])=[NH2+])C([O-])=O C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C02766 InChI InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1 C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C02766 InChIKey NWZYYCVIOKVTII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02771 SMILE C[C@H]1[C@@H]2CC[C@@]3(C)CCC(=O)C(C)=C3[C@H]2OC1=O C15H20O3 0 Marvin 26.1 7 2026-09-18 +C02771 InChI InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C02771 InChIKey TYHGCPJCCQBRMP-BOCCBSBMSA-N Marvin 26.1 7 2026-09-18 +C02773 SMILE OC[C@H](O)CO[*] C3H7O3 0 Marvin 26.1 7 2026-09-18 +C02774 SMILE OCCCCCCCCCC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +C02774 InChI InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +C02774 InChIKey YJCJVMMDTBEITC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02775 SMILE Oc1[nH]c2ccccc2c1O C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C02775 InChI InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C02775 InChIKey PGNRLPTYNKQQDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02777 SMILE [O-]C1=NCC([O-])=[NH+]C1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C02777 InChI InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C02777 InChIKey BXRNXXXXHLBUKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02778 SMILE CC([O-])=[NH+]c1ccc-2c(Cc3ccccc-23)c1 C15H13NO 0 Marvin 26.1 7 2026-09-18 +C02778 InChI InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) C15H13NO 0 Marvin 26.1 7 2026-09-18 +C02778 InChIKey CZIHNRWJTSTCEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02779 SMILE OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +C02779 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +C02779 InChIKey FYWIDDXZIOQEQU-KAQMDTKVSA-N Marvin 26.1 7 2026-09-18 +C02780 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +C02780 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +C02780 InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 +C02781 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02781 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C02781 InChIKey PMMURAAUARKVCB-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 +C02782 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C02782 InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +C02782 InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 +C02783 SMILE O[C@@H]1C[C@@H](O)[C@@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +C02783 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +C02783 InChIKey ZVQAVWAHRUNNPG-WISUUJSJSA-N Marvin 26.1 7 2026-09-18 +C02784 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1F C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02784 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02784 InChIKey JJZDBMQDENLSBH-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C02785 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O C31H48O3 0 Marvin 26.1 7 2026-09-18 +C02785 InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-18 +C02785 InChIKey OOJSROHRRKVBFW-MNBFGQJISA-N Marvin 26.1 7 2026-09-18 +C02787 SMILE CC(C)C[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 +C02787 InChI InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 +C02787 InChIKey KDSNLYIMUZNERS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02791 SMILE Nc1ccc(Cl)c(Cl)c1 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 +C02791 InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 +C02791 InChIKey SDYWXFYBZPNOFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02792 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(F)c1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02792 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02792 InChIKey SHBNFVMHAFFMNY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C02793 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1C(=O)c2ccccc2C(=O)C1(C)O C31H48O3 0 Marvin 26.1 7 2026-09-18 +C02793 InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-18 +C02793 InChIKey IGFQNNFYQDCUDR-HXAIZWIWSA-N Marvin 26.1 7 2026-09-18 +C02794 SMILE Nc1c(O)cccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +C02794 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +C02794 InChIKey VCKPUUFAIGNJHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02796 SMILE [O-]C1=[NH+]c2ccccc2C1=C C9H7NO 0 Marvin 26.1 7 2026-09-18 +C02796 InChI InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +C02796 InChIKey IGXUUWYVUGBMFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02797 SMILE CC12CCCC1C1CC[C@@H]3CC(=O)CCC3(C)C1CC2 C19H30O 0 Marvin 26.1 7 2026-09-18 +C02797 InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1 C19H30O 0 Marvin 26.1 7 2026-09-18 +C02797 InChIKey VMNRNUNYBVFVQI-OCUVBNDUSA-N Marvin 26.1 7 2026-09-18 +C02798 SMILE OP([O-])(=O)CC(=O)C([O-])=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 +C02798 InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 +C02798 InChIKey CHDDAVCOAOFSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02799 SMILE O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1 C17H28O 0 Marvin 26.1 7 2026-09-18 +C02799 InChI InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1 C17H28O 0 Marvin 26.1 7 2026-09-18 +C02799 InChIKey FPXSXMFOYWRHDX-HZGJFSSPSA-N Marvin 26.1 7 2026-09-18 +C02800 SMILE [O-]C(=O)CCC(=O)C=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 +C02800 InChI InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +C02800 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02801 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[NH3+] C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C02801 InChI InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C02801 InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 +C02802 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(F)cc1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02802 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02802 InChIKey ORILDBXADZMSHG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C02803 SMILE CC(=O)c1ccc(cc1)[N+]([O-])=O C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C02803 InChI InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C02803 InChIKey YQYGPGKTNQNXMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02804 SMILE OCCCCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +C02804 InChI InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +C02804 InChIKey PHOJOSOUIAQEDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02806 SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C02806 InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C02806 InChIKey ZDOTZEDNGNPOEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02807 SMILE O=C1C(=O)c2cccc3cccc1c23 C12H6O2 0 Marvin 26.1 7 2026-09-18 +C02807 InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H C12H6O2 0 Marvin 26.1 7 2026-09-18 +C02807 InChIKey AFPRJLBZLPBTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02808 SMILE CN(CCC(CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])N=C(C)O)C(N)=[NH2+] C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 +C02808 InChI InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/p-2/t11?,12-,15+,16-/m0/s1 C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 +C02808 InChIKey KKMQGSAQSNGBOY-GVLGWVKGSA-L Marvin 26.1 7 2026-09-18 +C02809 SMILE CCCS(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +C02809 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +C02809 InChIKey VXTGHWHFYNYFFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02810 SMILE OCC(O)C(O)C(O)C(O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 +C02810 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2 C6H13O9P -2 Marvin 26.1 7 2026-09-18 +C02810 InChIKey GACTWZZMVMUKNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02811 SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-18 +C02811 InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-18 +C02811 InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-18 +C02812 SMILE OCC(O)[C@H]1OC(=O)C(OS([O-])(=O)=O)=C1O C6H7O9S -1 Marvin 26.1 7 2026-09-18 +C02812 InChI InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/p-1/t2?,4-/m1/s1 C6H7O9S -1 Marvin 26.1 7 2026-09-18 +C02812 InChIKey XDBMXUKHMOFBPJ-URVZRBSTSA-M Marvin 26.1 7 2026-09-18 +C02814 SMILE Oc1ccc(O)c(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C02814 InChI InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 +C02814 InChIKey GGNQRNBDZQJCCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02816 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C02817 SMILE OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 +C02817 InChI InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 +C02817 InChIKey MBEIHNKADVMCJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02821 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H32O6 0 Marvin 26.1 7 2026-09-18 +C02821 InChI InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H32O6 0 Marvin 26.1 7 2026-09-18 +C02821 InChIKey ALEXXDVDDISNDU-JZYPGELDSA-N Marvin 26.1 7 2026-09-18 +C02822 SMILE CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)COS([O-])(=O)=O C21H29O8S -1 Marvin 26.1 7 2026-09-18 +C02822 InChI InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14?,15?,16?,18?,19?,20?,21-/m0/s1 C21H29O8S -1 Marvin 26.1 7 2026-09-18 +C02822 InChIKey JOVLCJDINAUYJW-OXPLYMOZSA-M Marvin 26.1 7 2026-09-18 +C02823 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-18 +C02823 InChI InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-18 +C02823 InChIKey RMRCNWBMXRMIRW-UVKKECPRSA-L Marvin 26.1 7 2026-09-18 +C02824 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +C02824 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +C02824 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02825 SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-18 +C02825 InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-18 +C02825 InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +C02827 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9S -1 Marvin 26.1 7 2026-09-18 +C02827 InChI InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O9S -1 Marvin 26.1 7 2026-09-18 +C02827 InChIKey OKUVUONOJCDUJY-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 +C02828 SMILE NC(=[NH2+])NCCC[C@@H](N=C([O-])[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)CCl C21H32ClN6O3 1 Marvin 26.1 7 2026-09-18 +C02828 InChI InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16-,17-/m1/s1 C21H32ClN6O3 1 Marvin 26.1 7 2026-09-18 +C02828 InChIKey KWPACVJPAFGBEQ-BRWVUGGUSA-O Marvin 26.1 7 2026-09-18 +C02835 SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C02835 InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C02835 InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02837 SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 +C02837 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +C02837 InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C02838 SMILE CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C15H29NO4 0 Marvin 26.1 7 2026-09-18 +C02838 InChI InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 C15H29NO4 0 Marvin 26.1 7 2026-09-18 +C02838 InChIKey CXTATJFJDMJMIY-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +C02845 SMILE CCC(C)=O C4H8O 0 Marvin 26.1 7 2026-09-18 +C02845 InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-18 +C02845 InChIKey ZWEHNKRNPOVVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02846 SMILE CN(C)c1ccccc1 C8H11N 0 Marvin 26.1 7 2026-09-18 +C02846 InChI InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 +C02846 InChIKey JLTDJTHDQAWBAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02847 SMILE CC(=O)NC([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 +C02848 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C02850 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +C02851 SMILE NC(=O)NCCC[C@H](NC([*])=O)C([O-])=O C7H11N3O4 -1 Marvin 26.1 7 2026-09-18 +C02852 SMILE CC\N=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C8H17NO5 0 Marvin 26.1 7 2026-09-18 +C02852 InChI InChI=1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1 C8H17NO5 0 Marvin 26.1 7 2026-09-18 +C02852 InChIKey CTNBESGEKMCKRZ-AACCOFLISA-N Marvin 26.1 7 2026-09-18 +C02853 SMILE [O-]C(=O)C([*])NC=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 +C02854 SMILE [O-]C=NCc1ccco1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 +C02854 InChI InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8)/p-1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 +C02854 InChIKey RAZUCHVCRRKTKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02855 SMILE [NH3+][C@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +C02855 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +C02855 InChIKey QOYUHKALUMVCHB-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +C02856 SMILE C[NH2+]C1C(O)C2OC(OC3C(O)C(O)C([NH3+])CC3N=C(C)[O-])C([NH3+])CC2OC1OC1OC(CO)C([NH3+])C(O)C1O C23H46N5O12 3 Marvin 26.1 7 2026-09-18 +C02856 InChI InChI=1S/C23H43N5O12/c1-6(30)28-9-3-7(24)14(31)17(34)19(9)38-21-8(25)4-10-20(39-21)16(33)13(27-2)22(36-10)40-23-18(35)15(32)12(26)11(5-29)37-23/h7-23,27,29,31-35H,3-5,24-26H2,1-2H3,(H,28,30)/p+3 C23H46N5O12 3 Marvin 26.1 7 2026-09-18 +C02856 InChIKey WPYGZUFJDVMACM-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C02857 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H]([NH3+])[C@@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[*])[C@@H](O)[C@H](O)[C@H]1[*] C20H37N3O11 2 Marvin 26.1 7 2026-09-18 +C02858 SMILE [NH3+][C@@H](CCCNC([*])=O)C([O-])=O C6H11N2O3 0 Marvin 26.1 7 2026-09-18 +C02860 SMILE [*]Nc1[nH+]cnc2[nH]cnc12 C5H5N5 1 Marvin 26.1 7 2026-09-18 +C02862 SMILE CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-18 +C02862 InChI InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3 C11H21NO4 0 Marvin 26.1 7 2026-09-18 +C02862 InChIKey QWYFHHGCZUCMBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02863 SMILE OC[C@H]1O[C@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@@H](O)[C@@H](O)[C@@H]1O C10H16N2O8 0 Marvin 26.1 7 2026-09-18 +C02864 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-18 +C02864 InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-18 +C02864 InChIKey NVZJDPXVSWFFJJ-YXDKPKCJSA-N Marvin 26.1 7 2026-09-18 +C02868 SMILE Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +C02868 InChI InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +C02868 InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02871 SMILE [O-]C(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C02872 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C(N)=O C14H24N6O3 2 Marvin 26.1 7 2026-09-18 +C02876 SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 +C02876 InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +C02876 InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02879 SMILE C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-18 +C02879 InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1 C30H27O11 -1 Marvin 26.1 7 2026-09-18 +C02879 InChIKey KLZOEWZFKUESNU-UYFDZFGUSA-M Marvin 26.1 7 2026-09-18 +C02880 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc(c(CCC([O-])=O)c4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +C02880 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31,36-37H,1,9-11H2,2-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +C02880 InChIKey YJRJOQYMIYITCU-KKNVGXODSA-M Marvin 26.1 7 2026-09-18 +C02882 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +C02884 SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 +C02884 InChI InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5-/m1/s1 C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 +C02884 InChIKey ZJJBHGDNOZLBIL-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 +C02885 SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 +C02886 SMILE CCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C16H26N3O6S -3 Marvin 26.1 7 2026-09-18 +C02886 InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-3/t11-,12-/m0/s1 C16H26N3O6S -3 Marvin 26.1 7 2026-09-18 +C02886 InChIKey HXJDWCWJDCOHDG-RYUDHWBXSA-K Marvin 26.1 7 2026-09-18 +C02887 SMILE COc1cc(\C=C\C(=O)O[C@@H](CC([O-])=O)C([O-])=O)cc(OC)c1O C15H14O9 -2 Marvin 26.1 7 2026-09-18 +C02887 InChI InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/p-2/b4-3+/t11-/m0/s1 C15H14O9 -2 Marvin 26.1 7 2026-09-18 +C02887 InChIKey DUDGAPSRYCQPBG-UFFNRZRYSA-L Marvin 26.1 7 2026-09-18 +C02888 SMILE 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26.1 7 2026-09-18 +C02893 SMILE CC\C(CO)=C/C C6H12O 0 Marvin 26.1 7 2026-09-18 +C02893 InChI InChI=1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+ C6H12O 0 Marvin 26.1 7 2026-09-18 +C02893 InChIKey ACIAHEMYLLBZOI-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 +C02894 SMILE [O-]S(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c2ccc(OS([O-])(=O)=O)cc2)cc1 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +C02894 InChI InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +C02894 InChIKey PTGHKNQEZNRQKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02895 SMILE OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +C02895 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +C02895 InChIKey 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26.1 7 2026-09-18 +C02906 InChI InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 C15H12O8 0 Marvin 26.1 7 2026-09-18 +C02906 InChIKey KJXSIXMJHKAJOD-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +C02909 SMILE OCc1ccc2ccccc2c1 C11H10O 0 Marvin 26.1 7 2026-09-18 +C02909 InChI InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 C11H10O 0 Marvin 26.1 7 2026-09-18 +C02909 InChIKey MFGWMAAZYZSWMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02912 SMILE C[C@@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 +C02912 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 C3H8O2 0 Marvin 26.1 7 2026-09-18 +C02912 InChIKey DNIAPMSPPWPWGF-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C02914 SMILE C[C@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +C02914 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +C02914 InChIKey CSRZVBCXQYEYKY-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +C02915 SMILE COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO4 1 Marvin 26.1 7 2026-09-18 +C02915 InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1 C21H24NO4 1 Marvin 26.1 7 2026-09-18 +C02915 InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N Marvin 26.1 7 2026-09-18 +C02916 SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 +C02916 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +C02916 InChIKey ABXZOXDTHTTZJW-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +C02917 SMILE C[C@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 +C02917 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 C3H8O2 0 Marvin 26.1 7 2026-09-18 +C02917 InChIKey DNIAPMSPPWPWGF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C02918 SMILE C[n+]1cccc(c1)C([O-])=N C7H8N2O 0 Marvin 26.1 7 2026-09-18 +C02918 InChI InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10) C7H8N2O 0 Marvin 26.1 7 2026-09-18 +C02918 InChIKey LDHMAVIPBRSVRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02919 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-18 +C02919 InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-18 +C02919 InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-18 +C02920 SMILE COc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +C02920 InChI InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +C02920 InChIKey XKHHKXCBFHUOHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02921 SMILE Oc1ccccc1C1=COc2ccccc2C1=O C15H10O3 0 Marvin 26.1 7 2026-09-18 +C02921 InChI InChI=1S/C15H10O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-18 +C02921 InChIKey SZYDLZMCCKYZBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02922 SMILE COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C02922 InChI InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C02922 InChIKey DMOSJPZKOKLUKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02923 SMILE Cc1cccc(O)c1O C7H8O2 0 Marvin 26.1 7 2026-09-18 +C02923 InChI InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 +C02923 InChIKey PGSWEKYNAOWQDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02924 SMILE OCC(S)CS C3H8OS2 0 Marvin 26.1 7 2026-09-18 +C02924 InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8OS2 0 Marvin 26.1 7 2026-09-18 +C02924 InChIKey WQABCVAJNWAXTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02926 SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +C02926 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 +C02926 InChIKey QJPWUUJVYOJNMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C02927 SMILE Oc1ccc(\C=C\C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O C15H11O10 -3 Marvin 26.1 7 2026-09-18 +C02927 InChI InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2+ C15H11O10 -3 Marvin 26.1 7 2026-09-18 +C02927 InChIKey KYSQDMNDMYECNZ-DUXPYHPUSA-K Marvin 26.1 7 2026-09-18 +C02928 SMILE OC[C@@H](O)[C@H](O)C(=O)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-18 +C02928 InChI InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/p-1/t2-,3+/m1/s1 C5H7O6 -1 Marvin 26.1 7 2026-09-18 +C02928 InChIKey NKOHBIIOWAKHMF-GBXIJSLDSA-M Marvin 26.1 7 2026-09-18 +C02929 SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +C02930 SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +C02930 InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 +C02930 InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02932 SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-18 +C02932 InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-18 +C02932 InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02933 SMILE Oc1cc(Cl)cc(Cl)c1O C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +C02933 InChI InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +C02933 InChIKey XSXYVLIPQMXCBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02934 SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +C02934 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +C02934 InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +C02937 SMILE O\N=C\Cc1c[nH]c2ccccc12 C10H10N2O 0 Marvin 26.1 7 2026-09-18 +C02937 InChI InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+ C10H10N2O 0 Marvin 26.1 7 2026-09-18 +C02937 InChIKey ZLIGRGHTISHYNH-WUXMJOGZSA-N Marvin 26.1 7 2026-09-18 +C02938 SMILE N#CCc1c[nH]c2ccccc12 C10H8N2 0 Marvin 26.1 7 2026-09-18 +C02938 InChI InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 C10H8N2 0 Marvin 26.1 7 2026-09-18 +C02938 InChIKey DMCPFOBLJMLSNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02939 SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02939 InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02939 InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +C02940 SMILE CC12CCCC1C1CC[C@H]3CC(=O)CCC3(C)C1CC2 C19H30O 0 Marvin 26.1 7 2026-09-18 +C02940 InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m0/s1 C19H30O 0 Marvin 26.1 7 2026-09-18 +C02940 InChIKey VMNRNUNYBVFVQI-RLWQEURSSA-N Marvin 26.1 7 2026-09-18 +C02941 SMILE CC12CCCC1C1CCC3CC(=O)C=CC3(C)C1CC2 C19H28O 0 Marvin 26.1 7 2026-09-18 +C02941 InChI InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h7,11,13,15-17H,3-6,8-10,12H2,1-2H3 C19H28O 0 Marvin 26.1 7 2026-09-18 +C02941 InChIKey LYQLGOGKDQKQAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02942 SMILE C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2C(=O)CO C21H30O4 0 Marvin 26.1 7 2026-09-18 +C02942 InChI InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16?,17?,19+,20-,21-/m0/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 +C02942 InChIKey OMFXVFTZEKFJBZ-ZSAGEMKLSA-N Marvin 26.1 7 2026-09-18 +C02943 SMILE CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 +C02943 InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 +C02943 InChIKey QGWDYPREORDRIT-LPXJIFNVSA-M Marvin 26.1 7 2026-09-18 +C02944 SMILE CCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02944 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C02944 InChIKey XEMIVMKTVGRFTD-REDSNERGSA-I Marvin 26.1 7 2026-09-18 +C02945 SMILE CC12CCCC1C1CCC3C[C@@H](O)CCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-18 +C02945 InChI InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13?,14-,15?,16?,17?,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 +C02945 InChIKey DJTOLSNIKJIDFF-WUPSSNNBSA-N Marvin 26.1 7 2026-09-18 +C02946 SMILE CC(O)=NCCCC([O-])=O C6H10NO3 -1 Marvin 26.1 7 2026-09-18 +C02946 InChI InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1 C6H10NO3 -1 Marvin 26.1 7 2026-09-18 +C02946 InChIKey UZTFMUBKZQVKLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02947 SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-18 +C02947 InChI InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +C02947 InChIKey GVECSFFLZYNEBO-PDXJTRCTSA-M Marvin 26.1 7 2026-09-18 +C02948 SMILE CCC(O)C(=O)CC C6H12O2 0 Marvin 26.1 7 2026-09-18 +C02948 InChI InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3 C6H12O2 0 Marvin 26.1 7 2026-09-18 +C02948 InChIKey SKCYVGUCBRYGTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02949 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])cc1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 +C02949 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-6/t17-,20-,21-,22+,26-/m1/s1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 +C02949 InChIKey LTVXPVBFJBTNIJ-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 +C02951 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-18 +C02951 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-18 +C02951 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C02952 SMILE CC1(C)C2CC(=O)OC1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 +C02952 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 +C02952 InChIKey UDJVKSCOEHSXBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02953 SMILE C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +C02953 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +C02953 InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N Marvin 26.1 7 2026-09-18 +C02954 SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +C02954 InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +C02954 InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 +C02956 SMILE CC12CCCC1C1[C@@H](O)CC3CCCCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-18 +C02956 InChI InChI=1S/C19H32O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 +C02956 InChIKey GUCUXPJTVXMEKL-JHBQCQMPSA-N Marvin 26.1 7 2026-09-18 +C02957 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O4 0 Marvin 26.1 7 2026-09-18 +C02957 InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13,18)/t6-,8+,9+/m0/s1 C11H14N4O4 0 Marvin 26.1 7 2026-09-18 +C02957 InChIKey XOUAPSRFIWMDSO-NBEYISGCSA-N Marvin 26.1 7 2026-09-18 +C02960 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H35NO6P -2 Marvin 26.1 7 2026-09-18 +C02961 SMILE OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 +C02961 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7+,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 +C02961 InChIKey UHDGCWIWMRVCDJ-CCXZUQQUSA-M Marvin 26.1 7 2026-09-18 +C02962 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C02962 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C02962 InChIKey NBSCHQHZLSJFNQ-IVMDWMLBSA-L Marvin 26.1 7 2026-09-18 +C02964 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C02964 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C02964 InChIKey GUBGYTABKSRVRQ-FIYDWFNZSA-N Marvin 26.1 7 2026-09-18 +C02965 SMILE OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C02965 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C02965 InChIKey NBSCHQHZLSJFNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02970 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 +C02970 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-18 +C02970 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-18 +C02972 SMILE SCCC(S)CCCCC(=O)N[*] C8H16NOS2 0 Marvin 26.1 7 2026-09-18 +C02975 SMILE CCCC(=O)CC(=O)OCC C8H14O3 0 Marvin 26.1 7 2026-09-18 +C02975 InChI InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C8H14O3 0 Marvin 26.1 7 2026-09-18 +C02975 InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02976 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C02976 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C02976 InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 +C02977 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C02977 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C02977 InChIKey JODIKEOQZLFXPK-UUZHTGJLSA-L Marvin 26.1 7 2026-09-18 +C02979 SMILE OCC(CO)OP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +C02979 InChI InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +C02979 InChIKey DHCLVCXQIBBOPH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C02980 SMILE Oc1cccc2C(=O)c3ccccc3C(=O)c12 C14H8O3 0 Marvin 26.1 7 2026-09-18 +C02980 InChI InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H C14H8O3 0 Marvin 26.1 7 2026-09-18 +C02980 InChIKey BTLXPCBPYBNQNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C02982 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 +C02982 InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 +C02982 InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-18 +C02983 SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +C02983 InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +C02983 InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +C02985 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +C02985 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +C02985 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-18 +C02989 SMILE CS(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +C02989 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +C02989 InChIKey QEFRNWWLZKMPFJ-YGVKFDHGSA-N Marvin 26.1 7 2026-09-18 +C02990 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-18 +C02990 InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C23H45NO4 0 Marvin 26.1 7 2026-09-18 +C02990 InChIKey XOMRRQXKHMYMOC-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 +C02991 SMILE C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +C02991 InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +C02991 InChIKey VASLEPDZAKCNJX-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 +C02993 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-18 +C02993 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-18 +C02993 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +C02994 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 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CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +C02997 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +C02997 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C02998 SMILE CC(=O)N[*] C2H4NO 0 Marvin 26.1 7 2026-09-18 +C02999 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 +C02999 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6-,8-,9-,10-,11-,14+/m1/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 +C02999 InChIKey ICMUIFDBEVJCQA-GQQBCVOHSA-K Marvin 26.1 7 2026-09-18 +C03000 SMILE OC[C@H]1OC(O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H12NO6 0 Marvin 26.1 7 2026-09-18 +C03001 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +C03001 InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +C03001 InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +C03002 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)c(O)c1 C13H19N2O3 1 Marvin 26.1 7 2026-09-18 +C03002 InChI InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+ C13H19N2O3 1 Marvin 26.1 7 2026-09-18 +C03002 InChIKey KTZNZCYTXQYEHT-GQCTYLIASA-O Marvin 26.1 7 2026-09-18 +C03003 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C12H15NO7 0 Marvin 26.1 7 2026-09-18 +C03003 InChI InChI=1S/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-17H,5H2/t7-,8-,9+,10-,11-/m1/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-18 +C03003 InChIKey CRXJVFIHZPTDKA-KAMPLNKDSA-N Marvin 26.1 7 2026-09-18 +C03004 SMILE ON[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +C03004 InChI InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +C03004 InChIKey CNIUEVQJABPUIJ-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +C03005 SMILE CNc1ccccc1C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C03005 InChI InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C03005 InChIKey WVMBPWMAQDVZCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03007 SMILE CCC(=O)n1ccnc1 C6H8N2O 0 Marvin 26.1 7 2026-09-18 +C03007 InChI InChI=1S/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3 C6H8N2O 0 Marvin 26.1 7 2026-09-18 +C03007 InChIKey GDBUORNHWAZSNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03009 SMILE CC([O-])=N[C@@H]1[C@@H](O)CO[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H]1O C19H37N4O11 1 Marvin 26.1 7 2026-09-18 +C03009 InChI InChI=1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+1/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19-/m0/s1 C19H37N4O11 1 Marvin 26.1 7 2026-09-18 +C03009 InChIKey KEIJCRBIDGPDMU-VSTVETRJSA-O Marvin 26.1 7 2026-09-18 +C03010 SMILE CC([O-])=NC1C(O)C(CO)OC(OC2C([NH3+])CC([NH3+])C(OC3OC(C[NH3+])C(O)CC3[NH3+])C2O)C1O C20H42N5O10 3 Marvin 26.1 7 2026-09-18 +C03010 InChI InChI=1S/C20H39N5O10/c1-6(27)25-13-14(29)12(5-26)33-20(15(13)30)35-18-8(23)2-7(22)17(16(18)31)34-19-9(24)3-10(28)11(4-21)32-19/h7-20,26,28-31H,2-5,21-24H2,1H3,(H,25,27)/p+3 C20H42N5O10 3 Marvin 26.1 7 2026-09-18 +C03010 InChIKey WHRNNCGBVLLCHM-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C03012 SMILE Oc1ccc2ccccc2c1O C10H8O2 0 Marvin 26.1 7 2026-09-18 +C03012 InChI InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 +C03012 InChIKey NXPPAOGUKPJVDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03015 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C03015 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C03015 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C03016 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C03017 SMILE CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C10H19NO4 0 Marvin 26.1 7 2026-09-18 +C03017 InChI InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 C10H19NO4 0 Marvin 26.1 7 2026-09-18 +C03017 InChIKey UFAHZIUFPNSHSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03019 SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-18 +C03019 InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-18 +C03019 InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-18 +C03021 SMILE NC(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H7N3O3 0 Marvin 26.1 7 2026-09-18 +C03022 SMILE NC(=O)NCCC[C@H](NC([*])=O)C(=O)N[*] C7H12N4O3 0 Marvin 26.1 7 2026-09-18 +C03023 SMILE CSCC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O2S 0 Marvin 26.1 7 2026-09-18 +C03027 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03027 InChI InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03027 InChIKey DJPZSBANTAQNFN-PXQJOHHUSA-N Marvin 26.1 7 2026-09-18 +C03028 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 +C03028 InChI InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-2 C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 +C03028 InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03030 SMILE Oc1ncc(C([O-])=O)c(O)n1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 +C03030 InChI InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 +C03030 InChIKey ZXYAAVBXHKCJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03031 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +C03031 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +C03031 InChIKey HQIDPEYTETUCNF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +C03032 SMILE CC(=O)C1=C([O-])[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 +C03032 InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/p-1/t12-,16+,17+/m1/s1 C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 +C03032 InChIKey SZINUGQCTHLQAZ-DQYPLSBCSA-M Marvin 26.1 7 2026-09-18 +C03033 SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +C03034 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 +C03034 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10+,11+,12-,15+/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 +C03034 InChIKey WNUWWHMCMPDGLG-HRSYOOLJSA-J Marvin 26.1 7 2026-09-18 +C03035 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03035 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03035 InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-18 +C03036 SMILE COC(=O)C1=CC(=O)C=C(OC)[C@@]11Oc2cc(C)cc(O)c2C1=O C17H14O7 0 Marvin 26.1 7 2026-09-18 +C03036 InChI InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1 C17H14O7 0 Marvin 26.1 7 2026-09-18 +C03036 InChIKey JCMPRFCVZKOFIT-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +C03037 SMILE CC1(C)C2CC(=O)C1(C)CC2=O C10H14O2 0 Marvin 26.1 7 2026-09-18 +C03037 InChI InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C03037 InChIKey UDIUFGIXIGLRSM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03039 SMILE CC(C)[C@H]1CCC(C)=C[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-18 +C03039 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C03039 InChIKey HPOHAUWWDDPHRS-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +C03040 SMILE 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26.1 7 2026-09-18 +C03044 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 +C03044 InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +C03045 SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +C03045 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +C03045 InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +C03046 SMILE C[C@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 +C03046 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 +C03046 InChIKey OWBTYPJTUOEWEK-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C03047 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-18 +C03047 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-18 +C03047 InChIKey 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2026-09-18 +C03107 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4-,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +C03107 InChIKey SXZYCXMUPBBULW-RYJUONAYSA-N Marvin 26.1 7 2026-09-18 +C03108 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 +C03108 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 +C03108 InChIKey HHJTWTPUPVQKNA-JIAPQYILSA-O Marvin 26.1 7 2026-09-18 +C03109 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +C03109 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +C03109 InChIKey NGHMDNPXVRFFGS-QWWZWVQMSA-L Marvin 26.1 7 2026-09-18 +C03112 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 +C03112 InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 +C03112 InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 +C03113 SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-18 +C03113 InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-18 +C03113 InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03114 SMILE Cc1cc2nc[nH]c2cc1C C9H10N2 0 Marvin 26.1 7 2026-09-18 +C03114 InChI InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) C9H10N2 0 Marvin 26.1 7 2026-09-18 +C03114 InChIKey LJUQGASMPRMWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03115 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C15H25O10P3 -4 Marvin 26.1 7 2026-09-18 +C03115 InChI InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ C15H25O10P3 -4 Marvin 26.1 7 2026-09-18 +C03115 InChIKey QIOOKVHMPPJVHS-YFVJMOTDSA-J Marvin 26.1 7 2026-09-18 +C03117 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C03117 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +C03117 InChIKey JODIKEOQZLFXPK-GDJBGNAASA-L Marvin 26.1 7 2026-09-18 +C03120 SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6P -1 Marvin 26.1 7 2026-09-18 +C03122 SMILE [*]c1ccccc1 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NC(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O C6H10N3O4 -1 Marvin 26.1 7 2026-09-18 +C03140 InChI InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/p-1/t3-/m0/s1 C6H10N3O4 -1 Marvin 26.1 7 2026-09-18 +C03140 InChIKey RHVVRMJOHATSPD-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C03141 SMILE OC(=[NH+]c1ccccc1C([O-])=O)c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C03141 InChI InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C03141 InChIKey WXVLIIDDWFGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03142 SMILE OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H17NO5 0 Marvin 26.1 7 2026-09-18 +C03142 InChI InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H17NO5 0 Marvin 26.1 7 2026-09-18 +C03142 InChIKey LKZGXPMJCWRGTC-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 +C03145 SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 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[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 +C03149 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 +C03149 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03150 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N C11H14N2O5 0 Marvin 26.1 7 2026-09-18 +C03150 InChI InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-18 +C03150 InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-18 +C03151 SMILE NC(=[NH2+])NCCCC(NC([*])=O)C(=O)CCl C8H15ClN4O2 1 Marvin 26.1 7 2026-09-18 +C03152 SMILE [NH3+]CCCCC(NC([*])=O)C(=O)CCl C8H15ClN2O2 1 Marvin 26.1 7 2026-09-18 +C03153 SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +C03153 InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +C03153 InChIKey ONXPDKGXOOORHB-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C03154 SMILE CC([O-])=NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C20H42N5O11 3 Marvin 26.1 7 2026-09-18 +C03154 InChI InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-18 +C03154 InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-18 +C03156 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)ccc1O C16H16O11 -2 Marvin 26.1 7 2026-09-18 +C03156 InChI InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C16H16O11 -2 Marvin 26.1 7 2026-09-18 +C03156 InChIKey JZRAOXRUPYISEN-MOEPPVLCSA-L Marvin 26.1 7 2026-09-18 +C03160 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C03160 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C03160 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-18 +C03164 SMILE Oc1ccc2ccc3ccccc3c2c1O C14H10O2 0 Marvin 26.1 7 2026-09-18 +C03164 InChI InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-18 +C03164 InChIKey RLZZZVKAURTHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03166 SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 +C03166 InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 +C03166 InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03167 SMILE OP([O-])(=O)CC=O C2H4O4P -1 Marvin 26.1 7 2026-09-18 +C03167 InChI InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C2H4O4P -1 Marvin 26.1 7 2026-09-18 +C03167 InChIKey YEMKIGUKNDOZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03169 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccnc1 C9H13N2O4 1 Marvin 26.1 7 2026-09-18 +C03169 InChI InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1 C9H13N2O4 1 Marvin 26.1 7 2026-09-18 +C03169 InChIKey UAGYHIZGHDGMCY-FNCVBFRFSA-N Marvin 26.1 7 2026-09-18 +C03170 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 +C03170 InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 +C03170 InChIKey LZMSXDHGHZKXJD-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +C03172 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-18 +C03172 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-18 +C03172 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C03173 SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-18 +C03173 InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 +C03173 InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03174 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 +C03174 InChI InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-4/t7-,8-/m0/s1 C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 +C03174 InChIKey CEWPGJBJGGBRQM-YUMQZZPRSA-J Marvin 26.1 7 2026-09-18 +C03175 SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-18 +C03175 InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-18 +C03175 InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-18 +C03176 SMILE CC12CCCC1C1CCC3CC(CCC3(C)C1CC2)OO C19H32O2 0 Marvin 26.1 7 2026-09-18 +C03176 InChI InChI=1S/C19H32O2/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3 C19H32O2 0 Marvin 26.1 7 2026-09-18 +C03176 InChIKey HJVRTUSHHWYOIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03177 SMILE [NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 +C03177 InChI InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6- C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 +C03177 InChIKey JOZGBZPOJJCPEP-FAEUDGQSSA-N Marvin 26.1 7 2026-09-18 +C03178 SMILE Oc1nc(O)c2NC(=O)C([O-])=[NH+]c2n1 C6H4N4O4 0 Marvin 26.1 7 2026-09-18 +C03178 InChI InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C6H4N4O4 0 Marvin 26.1 7 2026-09-18 +C03178 InChIKey MVKRISPIRVEPFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03183 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])OCc1ccccc1)C([O-])=NCC(=O)N1CCC[C@H]1C([O-])=O C28H35N5O8 -4 Marvin 26.1 7 2026-09-18 +C03183 InChI InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C28H35N5O8 -4 Marvin 26.1 7 2026-09-18 +C03183 InChIKey DGRDYZZPQWDRBB-FKBYEOEOSA-J Marvin 26.1 7 2026-09-18 +C03184 SMILE [Zn++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4Zn 0 Marvin 26.1 7 2026-09-18 +C03184 InChI InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32N4O4Zn 0 Marvin 26.1 7 2026-09-18 +C03184 InChIKey AAHFFMFJYIWDLV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +C03187 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C03187 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C03187 InChIKey ZOSQFDVXNQFKBY-ONRKHWABSA-K Marvin 26.1 7 2026-09-18 +C03189 SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +C03189 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +C03189 InChIKey AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03190 SMILE CC1(C)C2CCC1(C)[C@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C03190 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C03190 InChIKey VZPAJODTZAAANV-ZCUBBSJVSA-K Marvin 26.1 7 2026-09-18 +C03194 SMILE C[C@@H](O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 +C03194 InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C3H10NO 1 Marvin 26.1 7 2026-09-18 +C03194 InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O Marvin 26.1 7 2026-09-18 +C03195 SMILE CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +C03195 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +C03195 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 +C03196 SMILE O[C@@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C03196 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C03196 InChIKey HWXBTNAVRSUOJR-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +C03197 SMILE C[C@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C03197 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C03197 InChIKey WHBMMWSBFZVSSR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C03198 SMILE O[C@H](C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C03198 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C03198 InChIKey YHXHKYRQLYQUIH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C03199 SMILE CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC C23H44O5 0 Marvin 26.1 7 2026-09-18 +C03199 InChI InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1 C23H44O5 0 Marvin 26.1 7 2026-09-18 +C03199 InChIKey GNSDEDOVXZDMKM-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +C03201 SMILE OC[C@@H](CO[*])OC([*])=O C4H6O4 0 Marvin 26.1 7 2026-09-18 +C03203 SMILE Oc1c(ccc2ccccc12)C([O-])=O C11H7O3 -1 Marvin 26.1 7 2026-09-18 +C03203 InChI InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 C11H7O3 -1 Marvin 26.1 7 2026-09-18 +C03203 InChIKey SJJCQDRGABAVBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03204 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +C03204 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +C03204 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +C03205 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03205 InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03205 InChIKey ZESRJSPZRDMNHY-YFWFAHHUSA-N Marvin 26.1 7 2026-09-18 +C03206 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O8 0 Marvin 26.1 7 2026-09-18 +C03206 InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C22H22N2O8 0 Marvin 26.1 7 2026-09-18 +C03206 InChIKey DUAVZCXHIINBQU-ILGMQVKHSA-N Marvin 26.1 7 2026-09-18 +C03207 SMILE CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H28O2 0 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7 2026-09-18 +C03218 SMILE C[NH+]=C1NC(N)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 C11H17N6O4 1 Marvin 26.1 7 2026-09-18 +C03218 InChI InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/p+1/t4-,6-,7-,10-/m1/s1 C11H17N6O4 1 Marvin 26.1 7 2026-09-18 +C03218 InChIKey UZWXAPMSNDKDNK-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +C03219 SMILE CC(C)\C=N\O C4H9NO 0 Marvin 26.1 7 2026-09-18 +C03219 InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C4H9NO 0 Marvin 26.1 7 2026-09-18 +C03219 InChIKey SYJPAKDNFZLSMV-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +C03220 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-18 +C03220 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-18 +C03220 InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-18 +C03221 SMILE CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03221 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03221 InChIKey IRFYVBULXZMEDE-DEEZISNZSA-I Marvin 26.1 7 2026-09-18 +C03223 SMILE Oc1ccc(C([O-])=O)c(C([O-])=O)c1O C8H4O6 -2 Marvin 26.1 7 2026-09-18 +C03223 InChI InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 +C03223 InChIKey QXGJCWSBOZXWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03224 SMILE [NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C([O-])=O C9H9Br2NO3 0 Marvin 26.1 7 2026-09-18 +C03224 InChI InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9Br2NO3 0 Marvin 26.1 7 2026-09-18 +C03224 InChIKey COESHZUDRKCEPA-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C03225 SMILE [NH3+][C@@H](Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C9H8N3O7 -1 Marvin 26.1 7 2026-09-18 +C03225 InChI InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/p-1/t5-/m0/s1 C9H8N3O7 -1 Marvin 26.1 7 2026-09-18 +C03225 InChIKey SAZOSDSFLRXREA-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C03226 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H79O4 -1 Marvin 26.1 7 2026-09-18 +C03226 InChI InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H79O4 -1 Marvin 26.1 7 2026-09-18 +C03226 InChIKey YFPCPZJYSKOLNK-NSCWJZNLSA-M Marvin 26.1 7 2026-09-18 +C03227 SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +C03227 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +C03227 InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C03228 SMILE OC1CCCC(=O)C1 C6H10O2 0 Marvin 26.1 7 2026-09-18 +C03228 InChI InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 +C03228 InChIKey TWEVQGUWCLBRMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03230 SMILE OC(C=O)c1c[nH]c2ccccc12 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +C03230 InChI InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H C10H9NO2 0 Marvin 26.1 7 2026-09-18 +C03230 InChIKey XKZDNWMDLGQXML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03231 SMILE C\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C03231 InChI InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C03231 InChIKey GXKSHRDAHFLWPN-RKYLSHMCSA-H Marvin 26.1 7 2026-09-18 +C03232 SMILE [O-]C(=O)C(=O)COP([O-])([O-])=O C3H2O7P -3 Marvin 26.1 7 2026-09-18 +C03232 InChI InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C3H2O7P -3 Marvin 26.1 7 2026-09-18 +C03232 InChIKey LFLUCDOSQPJJBE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C03233 SMILE Oc1cc(C([O-])=O)c(cc1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-18 +C03233 InChI InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 +C03233 InChIKey YZBCICVNBHNLTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03235 SMILE Oc1ccc(OCC([O-])=O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C03235 InChI InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C03235 InChIKey PKGWLCZTTHWKIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03236 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O[C@H]1[*] C10H15O13P2 -3 Marvin 26.1 7 2026-09-18 +C03237 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C03237 InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C03237 InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +C03238 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O 0 Marvin 26.1 7 2026-09-18 +C03238 InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O 0 Marvin 26.1 7 2026-09-18 +C03238 InChIKey PESKGJQREUXSRR-UXIWKSIVSA-N Marvin 26.1 7 2026-09-18 +C03239 SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +C03239 InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 +C03239 InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03240 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C21H38O6 0 Marvin 26.1 7 2026-09-18 +C03240 InChI InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1 C21H38O6 0 Marvin 26.1 7 2026-09-18 +C03240 InChIKey HQZOLNNEQAKEHT-IBBGRPSASA-N Marvin 26.1 7 2026-09-18 +C03241 SMILE OC1CCCCC(=O)O1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +C03241 InChI InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2 C6H10O3 0 Marvin 26.1 7 2026-09-18 +C03241 InChIKey FXIBGWAZMBWMLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03242 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 +C03242 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H33O2 -1 Marvin 26.1 7 2026-09-18 +C03242 InChIKey HOBAELRKJCKHQD-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +C03243 SMILE O=C1C(=O)c2ccccc2-c2ccccc12 C14H8O2 0 Marvin 26.1 7 2026-09-18 +C03243 InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H C14H8O2 0 Marvin 26.1 7 2026-09-18 +C03243 InChIKey YYVYAPXYZVYDHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03246 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 +C03246 InChI 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InChI=1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-3/t13-,14-/m0/s1 C17H21N2O4S -3 Marvin 26.1 7 2026-09-18 +C03292 InChIKey FFURXGIJWDIUDN-KBPBESRZSA-K Marvin 26.1 7 2026-09-18 +C03293 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O C17H18N6O8P -1 Marvin 26.1 7 2026-09-18 +C03293 InChI InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-1/t10-,12-,13-,16-/m1/s1 C17H18N6O8P -1 Marvin 26.1 7 2026-09-18 +C03293 InChIKey VRPRDYILQKJWNN-XNIJJKJLSA-M Marvin 26.1 7 2026-09-18 +C03296 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 +C03296 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 +C03296 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C03297 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C21H43N5O8 4 Marvin 26.1 7 2026-09-18 +C03298 SMILE C[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-18 +C03298 InChI InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-18 +C03298 InChIKey CYZKJBZEIFWZSR-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C03299 SMILE CCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C17H33NO4 0 Marvin 26.1 7 2026-09-18 +C03299 InChI InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1 C17H33NO4 0 Marvin 26.1 7 2026-09-18 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CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +C03357 InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +C03357 InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +C03359 SMILE Cc1cc(Cl)ccc1O C7H7ClO 0 Marvin 26.1 7 2026-09-18 +C03359 InChI InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 C7H7ClO 0 Marvin 26.1 7 2026-09-18 +C03359 InChIKey RHPUJHQBPORFGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03360 SMILE [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1 C6H4NO6P -2 Marvin 26.1 7 2026-09-18 +C03360 InChI 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WLPXLNNUXMDSPG-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +C03367 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +C03367 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +C03367 InChIKey QSESWLKFTMBIPZ-UCFFOQEWSA-N Marvin 26.1 7 2026-09-18 +C03368 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +C03368 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +C03368 InChIKey DDJWTKQJOKVHBW-HUCHGKBZSA-O Marvin 26.1 7 2026-09-18 +C03371 SMILE [*]CCC(=O)SC[C@H](NC([*])=O)C(=O)N[*] C7H9N2O3S 0 Marvin 26.1 7 2026-09-18 +C03372 SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7P -2 Marvin 26.1 7 2026-09-18 +C03373 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 +C03373 InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 +C03373 InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +C03374 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +C03374 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-4/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +C03374 InChIKey ARBDURHEPGRPSR-LCNKTQGVSA-J Marvin 26.1 7 2026-09-18 +C03375 SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-18 +C03375 InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-18 +C03375 InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C03383 SMILE OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +C03383 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +C03383 InChIKey SXZYCXMUPBBULW-AIHAYLRMSA-N Marvin 26.1 7 2026-09-18 +C03384 SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03384 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03384 InChIKey HXXFSFRBOHSIMQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 +C03387 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)[C@H]1O)C=O C6H8O6 0 Marvin 26.1 7 2026-09-18 +C03387 InChI InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3+,4-,5-/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-18 +C03387 InChIKey JBQGSJDKHSBLDG-QTBDOELSSA-N Marvin 26.1 7 2026-09-18 +C03392 SMILE C[S+](C)CC([O-])=O C4H8O2S 0 Marvin 26.1 7 2026-09-18 +C03392 InChI InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C4H8O2S 0 Marvin 26.1 7 2026-09-18 +C03392 InChIKey PSBDWGZCVUAZQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03393 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-18 +C03393 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-18 +C03393 InChIKey ZCZXOHUILRHRQJ-PWNYCUMCSA-K Marvin 26.1 7 2026-09-18 +C03394 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +C03394 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +C03394 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +C03395 SMILE COC([*])=O C2H3O2 0 Marvin 26.1 7 2026-09-18 +C03400 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C03401 SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +C03401 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +C03401 InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C03404 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 +C03404 InChI InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 +C03404 InChIKey MWZPENIJLUWBSY-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +C03405 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16S -1 Marvin 26.1 7 2026-09-18 +C03406 SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 +C03406 InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6-/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 +C03406 InChIKey KDZOASGQNOPSCU-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +C03408 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-18 +C03408 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4-,5-,6+,8-/m1/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-18 +C03408 InChIKey KSOXQRPSZKLEOR-HRJVDPJDSA-L Marvin 26.1 7 2026-09-18 +C03409 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C03409 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C03409 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C03410 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1N=C([O-])CO)C([O-])=O C11H17NO10 -2 Marvin 26.1 7 2026-09-18 +C03410 InChI InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-2/t4-,5+,7+,8+,9+,11?/m0/s1 C11H17NO10 -2 Marvin 26.1 7 2026-09-18 +C03410 InChIKey FDJKUWYYUZCUJX-PGIATKPXSA-L Marvin 26.1 7 2026-09-18 +C03411 SMILE [NH3+][C@@H](CC([O-])=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C10H17N2O8 -1 Marvin 26.1 7 2026-09-18 +C03411 InChI InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/p-1/t3-,4+,6+,7-,8+,9+/m0/s1 C10H17N2O8 -1 Marvin 26.1 7 2026-09-18 +C03411 InChIKey RDVZONQWDDILKB-ITZFQDDFSA-M Marvin 26.1 7 2026-09-18 +C03413 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-18 +C03413 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-18 +C03413 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C03414 SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +C03414 InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +C03414 InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-18 +C03415 SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +C03415 InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +C03415 InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C03416 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C12H17N5O4 0 Marvin 26.1 7 2026-09-18 +C03416 InChI InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 C12H17N5O4 0 Marvin 26.1 7 2026-09-18 +C03416 InChIKey WVGPGNPCZPYCLK-WOUKDFQISA-N Marvin 26.1 7 2026-09-18 +C03417 SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[N+]([O-])=O)C([O-])=O C6H14N5O4 1 Marvin 26.1 7 2026-09-18 +C03417 InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1 C6H14N5O4 1 Marvin 26.1 7 2026-09-18 +C03417 InChIKey MRAUNPAHJZDYCK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +C03418 SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +C03419 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +C03422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](NC([*])=O)C(=O)N[*] C20H36N2O4 0 Marvin 26.1 7 2026-09-18 +C03423 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +C03423 InChI InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +C03423 InChIKey UUPDCCPAOMDMPT-HNVSNYHQSA-N Marvin 26.1 7 2026-09-18 +C03425 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC C19H36O2 0 Marvin 26.1 7 2026-09-18 +C03425 InChI InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- C19H36O2 0 Marvin 26.1 7 2026-09-18 +C03425 InChIKey QYDYPVFESGNLHU-KHPPLWFESA-N Marvin 26.1 7 2026-09-18 +C03427 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +C03427 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +C03427 InChIKey RVCNKTPCHZNAAO-UZDKSQMHSA-K Marvin 26.1 7 2026-09-18 +C03428 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +C03428 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +C03428 InChIKey ATZKAUGGNMSCCY-VVFNRDJMSA-K Marvin 26.1 7 2026-09-18 +C03429 SMILE [NH3+]C[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O3 1 Marvin 26.1 7 2026-09-18 +C03430 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O12 0 Marvin 26.1 7 2026-09-18 +C03430 InChI InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18?,19-,20?,21-/m1/s1 C21H22O12 0 Marvin 26.1 7 2026-09-18 +C03430 InChIKey BJAHHJOBSKZTFE-QOFRXWOZSA-N Marvin 26.1 7 2026-09-18 +C03431 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 +C03431 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 +C03431 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-18 +C03433 SMILE [NH3+][C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 +C03433 InChI InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1 C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 +C03433 InChIKey UGKIWJFUWGWWEX-XJQRDMAOSA-N Marvin 26.1 7 2026-09-18 +C03434 SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +C03434 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +C03434 InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03437 SMILE OC[C@H]1O[C@](O)(CO[*])[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C03438 SMILE [O-]C(=O)C1=C([*])SC2C([*])C(=O)N12 C6H2NO3S -1 Marvin 26.1 7 2026-09-18 +C03440 SMILE O[C@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C03440 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C03440 InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +C03441 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C03441 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C03441 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C03442 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C03442 InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14+,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C03442 InChIKey LOULRGSWJAXPFN-JHJMUWKLSA-K Marvin 26.1 7 2026-09-18 +C03444 SMILE [Cl-].[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-18 +C03444 InChI InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-2 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-18 +C03444 InChIKey YFZOUMNUDGGHIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03448 SMILE CC1(C)C2CC(=O)C1(C)CC2O C10H16O2 0 Marvin 26.1 7 2026-09-18 +C03448 InChI InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C03448 InChIKey DJQYBVLXBVJHMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03450 SMILE [NH3+]C(CC(=O)c1ccccc1)C([O-])=O C10H11NO3 0 Marvin 26.1 7 2026-09-18 +C03450 InChI InChI=1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14) C10H11NO3 0 Marvin 26.1 7 2026-09-18 +C03450 InChIKey QXRCVKLRAOSZCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03451 SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 +C03451 InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 +C03451 InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-18 +C03453 SMILE [O-]C(=O)\C=C/CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +C03453 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 +C03453 InChIKey OOEDHTCVMHDXRH-IWQZZHSRSA-L Marvin 26.1 7 2026-09-18 +C03454 SMILE OCC(CO\C=C/[*])OC([*])=O C6H8O4 0 Marvin 26.1 7 2026-09-18 +C03455 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 +C03455 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-18 +C03455 InChIKey VYGQUTWHTHXGQB-SXFSSFKVSA-N Marvin 26.1 7 2026-09-18 +C03456 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H47N4O17P 3 Marvin 26.1 7 2026-09-18 +C03457 SMILE C[NH2+][C@@H]1[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C24H49N5O13P 4 Marvin 26.1 7 2026-09-18 +C03458 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 +C03458 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 +C03458 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03459 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 +C03459 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-18 +C03459 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03460 SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03460 InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03460 InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +C03461 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O C15H24O 0 Marvin 26.1 7 2026-09-18 +C03461 InChI InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C15H24O 0 Marvin 26.1 7 2026-09-18 +C03461 InChIKey YHRUHBBTQZKMEX-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 +C03462 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +C03462 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +C03462 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-18 +C03465 SMILE CCC(C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C03465 InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C03465 InChIKey JVQYSWDUAOAHFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03466 SMILE CC(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03466 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C03466 InChIKey JBMJJWIKMZYESJ-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +C03467 SMILE CC(C)C(=O)CC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C03467 InChI InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C03467 InChIKey ZXLSKTZECNUVIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03470 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 +C03470 InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 +C03470 InChIKey XBAMJZTXGWPTRM-NTXHKPOFSA-O Marvin 26.1 7 2026-09-18 +C03473 SMILE CC([NH3+])c1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +C03473 InChI InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +C03473 InChIKey CDQPLIAKRDYOCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C03474 SMILE [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 C9H6N2O3 0 Marvin 26.1 7 2026-09-18 +C03474 InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H C9H6N2O3 0 Marvin 26.1 7 2026-09-18 +C03474 InChIKey YHQDZJICGQWFHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03476 SMILE [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 +C03476 InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 +C03476 InChIKey WSRZQBTZCCBWOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03479 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 +C03479 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 +C03479 InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-18 +C03483 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +C03483 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +C03483 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +C03485 SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-18 +C03485 InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-18 +C03485 InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03486 SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 +C03486 InChI InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 +C03486 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-18 +C03492 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-18 +C03492 InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-18 +C03492 InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-18 +C03493 SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C03493 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C03493 InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +C03494 SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 +C03494 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 +C03494 InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 +C03495 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 +C03495 InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 +C03495 InChIKey RGDVNLHBCKWZDA-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +C03497 SMILE [*]OP=O H2O2P 0 Marvin 26.1 7 2026-09-18 +C03498 SMILE [O-]P(=O)O[*] HO3P -1 Marvin 26.1 7 2026-09-18 +C03499 SMILE CCOC(=O)C[C@@H](C)O C6H12O3 0 Marvin 26.1 7 2026-09-18 +C03499 InChI InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C6H12O3 0 Marvin 26.1 7 2026-09-18 +C03499 InChIKey OMSUIQOIVADKIM-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C03500 SMILE CCOC(=O)CC(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-18 +C03500 InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-18 +C03500 InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03502 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C21H20O8 0 Marvin 26.1 7 2026-09-18 +C03502 InChI InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21+/m1/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 +C03502 InChIKey XUDNWQSXPROHLK-RCHULGBISA-N Marvin 26.1 7 2026-09-18 +C03503 SMILE OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C20H18O8 0 Marvin 26.1 7 2026-09-18 +C03503 InChI InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1 C20H18O8 0 Marvin 26.1 7 2026-09-18 +C03503 InChIKey KIAQLDGFGYNFJU-DBTZYBQZSA-N Marvin 26.1 7 2026-09-18 +C03505 SMILE CC(=O)COP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 +C03505 InChI InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +C03505 InChIKey YUDNQQJOVFPCTF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03506 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 +C03506 InChI InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 +C03506 InChIKey NQEQTYPJSIEPHW-MNOVXSKESA-L Marvin 26.1 7 2026-09-18 +C03508 SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +C03508 InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 +C03508 InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C03509 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +C03509 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +C03509 InChIKey VJDOAZKNBQCAGE-VAYJURFESA-L Marvin 26.1 7 2026-09-18 +C03510 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 +C03510 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 +C03510 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-18 +C03514 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H30O8 0 Marvin 26.1 7 2026-09-18 +C03514 InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H30O8 0 Marvin 26.1 7 2026-09-18 +C03514 InChIKey KBDSLGBFQAGHBE-MSGMIQHVSA-N Marvin 26.1 7 2026-09-18 +C03515 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O C21H16O12 -2 Marvin 26.1 7 2026-09-18 +C03515 InChI InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O12 -2 Marvin 26.1 7 2026-09-18 +C03515 InChIKey VSUOKLTVXQRUSG-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 +C03516 SMILE [Mg++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32MgN4O4 0 Marvin 26.1 7 2026-09-18 +C03516 InChI InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32MgN4O4 0 Marvin 26.1 7 2026-09-18 +C03516 InChIKey NJVPYKHCKYBZRJ-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +C03517 SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 +C03518 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C03519 SMILE CC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-18 +C03519 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-18 +C03519 InChIKey CBQJSKKFNMDLON-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +C03521 SMILE OC[C@H]1O[C@H](O)[C@@H](N=C([O-])CO)[C@@H](O)[C@@H]1O C8H14NO7 -1 Marvin 26.1 7 2026-09-18 +C03521 InChI InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/p-1/t3-,5+,6-,7-,8+/m1/s1 C8H14NO7 -1 Marvin 26.1 7 2026-09-18 +C03521 InChIKey KSWRTSFNOKOHBE-BIAPBZAGSA-M Marvin 26.1 7 2026-09-18 +C03522 SMILE CNc1ccc(cc1)C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C03522 InChI InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C03522 InChIKey ZVIDMSBTYRSMAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03523 SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +C03524 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-18 +C03524 InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-18 +C03524 InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-18 +C03525 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O C11H19NO9 0 Marvin 26.1 7 2026-09-18 +C03525 InChI InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1 C11H19NO9 0 Marvin 26.1 7 2026-09-18 +C03525 InChIKey BJOZNDRNJJZHPZ-LUWBGTNYSA-N Marvin 26.1 7 2026-09-18 +C03527 SMILE CC(=O)CCC1=C(C)CCCC1(C)C C13H22O 0 Marvin 26.1 7 2026-09-18 +C03527 InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C13H22O 0 Marvin 26.1 7 2026-09-18 +C03527 InChIKey QJJDNZGPQDGNDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03529 SMILE [*]NC(=O)[C@H](CC(=O)c1ccccc1NC=O)NC([*])=O C12H11N3O4 0 Marvin 26.1 7 2026-09-18 +C03536 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccnc1 C9H12N2O7P -1 Marvin 26.1 7 2026-09-18 +C03536 InChI InChI=1S/C9H13N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,5-9,12-13H,4H2,(H-,14,15,16)/p-1/t6-,7-,8-,9-/m1/s1 C9H12N2O7P -1 Marvin 26.1 7 2026-09-18 +C03536 InChIKey HOIOQWNHWWQJPL-FNCVBFRFSA-M Marvin 26.1 7 2026-09-18 +C03537 SMILE CC(=O)SCC[NH3+] C4H10NOS 1 Marvin 26.1 7 2026-09-18 +C03537 InChI InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C4H10NOS 1 Marvin 26.1 7 2026-09-18 +C03537 InChIKey YBWLIIDAKFNRBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C03539 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-18 +C03539 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-18 +C03539 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-18 +C03546 SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03546 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03546 InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-18 +C03548 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 +C03548 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-18 +C03548 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 +C03557 SMILE [NH3+]CCP(O)([O-])=O C2H8NO3P 0 Marvin 26.1 7 2026-09-18 +C03557 InChI InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) C2H8NO3P 0 Marvin 26.1 7 2026-09-18 +C03557 InChIKey QQVDJLLNRSOCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03561 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C03561 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C03561 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 +C03564 SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C03564 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C03564 InChIKey RHTAIKJZSXNELN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03566 SMILE [NH3+]C1CC(O)C([NH3+])OC1OC1C([NH3+])CC([NH3+])C(OC2OC(CO)C(O)C([NH3+])C2OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)C1O C22H47N5O15P 4 Marvin 26.1 7 2026-09-18 +C03567 SMILE Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C03567 InChI InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C03567 InChIKey WBOWBLGZAXVREM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03568 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 +C03568 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 +C03568 InChIKey SGNZKKOMSOPYFR-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C03569 SMILE Oc1cccc(c1O)-c1ccccc1O C12H10O3 0 Marvin 26.1 7 2026-09-18 +C03569 InChI InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H C12H10O3 0 Marvin 26.1 7 2026-09-18 +C03569 InChIKey USBNIYMZDQVDSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03570 SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C03570 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C03570 InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 +C03571 SMILE CCC(C)([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C03571 InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C03571 InChIKey GCHPUFAZSONQIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03572 SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 +C03572 InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 +C03572 InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 +C03573 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[*] C6H11O5 0 Marvin 26.1 7 2026-09-18 +C03574 SMILE [O-]C=[NH+]c1ccccc1C=O C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C03574 InChI InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11) C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C03574 InChIKey PVIMSPYDDGDCTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03575 SMILE COc1ccccc1I C7H7IO 0 Marvin 26.1 7 2026-09-18 +C03575 InChI InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C7H7IO 0 Marvin 26.1 7 2026-09-18 +C03575 InChIKey DVQWNQBEUKXONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03576 SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 +C03576 InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 +C03576 InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03577 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-18 +C03577 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-18 +C03577 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-18 +C03578 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H45O8 0 Marvin 26.1 7 2026-09-18 +C03579 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-18 +C03579 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-18 +C03579 InChIKey WZRRJZYYGOOHRC-AXLMTQBOSA-M Marvin 26.1 7 2026-09-18 +C03580 SMILE C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 +C03580 InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 +C03580 InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-O Marvin 26.1 7 2026-09-18 +C03582 SMILE Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 C14H12O3 0 Marvin 26.1 7 2026-09-18 +C03582 InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ C14H12O3 0 Marvin 26.1 7 2026-09-18 +C03582 InChIKey LUKBXSAWLPMMSZ-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 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C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O5 0 Marvin 26.1 7 2026-09-18 +C03588 InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +C03588 InChIKey YCLWEYIBFOLMEM-FZPGBCFJSA-N Marvin 26.1 7 2026-09-18 +C03589 SMILE CC(O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C03589 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C03589 InChIKey HFKQINMYQUXOCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03590 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 +C03590 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 +C03590 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03591 SMILE Cc1cc(Cl)cc(O)c1O C7H7ClO2 0 Marvin 26.1 7 2026-09-18 +C03591 InChI 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InChI=1S/C6H13O9P/c7-3-1-14-5(9)6(10,4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03606 InChIKey CCVWXXPZLVDVMU-DUVQVXGLSA-L Marvin 26.1 7 2026-09-18 +C03607 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +C03611 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +C03614 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O17P4 -5 Marvin 26.1 7 2026-09-18 +C03614 InChI InChI=1S/C10H16N4O17P4/c15-6-4(28-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,11,12,17)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H11N4O17P4 -5 Marvin 26.1 7 2026-09-18 +C03614 InChIKey CNCKBPIZHHRXIO-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 +C03618 SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 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InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-18 +C03626 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +C03629 SMILE NOP([O-])([O-])=O H2NO4P -2 Marvin 26.1 7 2026-09-18 +C03629 InChI InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/p-2 H2NO4P -2 Marvin 26.1 7 2026-09-18 +C03629 InChIKey JZTPOMIFAFKKSK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03630 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 +C03630 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-18 +C03630 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +C03631 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H51NO8P 0 Marvin 26.1 7 2026-09-18 +C03632 SMILE 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InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 C8H6ClN 0 Marvin 26.1 7 2026-09-18 +C03679 InChIKey IVYMIRMKXZAHRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03680 SMILE [O-]C(=O)CCC1[NH+]=CN=C1[O-] C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C03680 InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C03680 InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03681 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 +C03681 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +C03681 InChIKey XMRPGKVKISIQBV-BJMCWZGWSA-N Marvin 26.1 7 2026-09-18 +C03682 SMILE CC([O-])=NCCCC(=O)CC([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +C03682 InChI InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +C03682 InChIKey GICCYAKQXAHHKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03683 SMILE Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12 C17H10O6 0 Marvin 26.1 7 2026-09-18 +C03683 InChI InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C17H10O6 0 Marvin 26.1 7 2026-09-18 +C03683 InChIKey RQQOEIJLJPCYJR-BWKAKNAASA-N Marvin 26.1 7 2026-09-18 +C03684 SMILE CC(=O)C(=O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H11N5O3 0 Marvin 26.1 7 2026-09-18 +C03684 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17) C9H11N5O3 0 Marvin 26.1 7 2026-09-18 +C03684 InChIKey WBJZXBUVECZHCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03685 SMILE CC(C)CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C03685 InChI InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C03685 InChIKey VAMSVBPIVXQTFY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +C03686 SMILE COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H14O6 0 Marvin 26.1 7 2026-09-18 +C03686 InChI InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C19H14O6 0 Marvin 26.1 7 2026-09-18 +C03686 InChIKey JKUJKKGMOZDDJV-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-18 +C03690 SMILE CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC C24H38O4 0 Marvin 26.1 7 2026-09-18 +C03690 InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C24H38O4 0 Marvin 26.1 7 2026-09-18 +C03690 InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03691 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C([O-])CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 +C03691 InChI InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-4/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 +C03691 InChIKey HOEWKBQADMRCLO-UIUGZIMDSA-J Marvin 26.1 7 2026-09-18 +C03692 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 +C03693 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C03693 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C03693 InChIKey RWHOZGRAXYWRNX-RWOPYEJCSA-J Marvin 26.1 7 2026-09-18 +C03701 SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8 0 Marvin 26.1 7 2026-09-18 +C03702 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2 1 Marvin 26.1 7 2026-09-18 +C03703 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +C03703 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +C03703 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +C03706 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +C03707 SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +C03709 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 +C03709 InChI InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 +C03709 InChIKey OXCQKAQOLIIWJO-URQYDQELSA-M Marvin 26.1 7 2026-09-18 +C03710 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +C03710 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +C03710 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03711 SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C03711 InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C03711 InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C03712 SMILE OC(=NCCC[C@H](N=C(O)c1ccccc1)C([O-])=O)c1ccccc1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 +C03712 InChI InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 +C03712 InChIKey NTRBNFOLBJWRAO-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 +C03715 SMILE [O-]P([O-])(=O)OCC(=O)CO[*] C3H4O6P -2 Marvin 26.1 7 2026-09-18 +C03716 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 +C03716 InChI InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 +C03716 InChIKey MAIRDOOJJIGWBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03717 SMILE Oc1ccc(cc1)-c1cnc([NH+]=C([O-])Cc2ccccc2)c(Cc2ccccc2)n1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +C03717 InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +C03717 InChIKey GLNOCHFLWSMEDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03719 SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 +C03719 InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 +C03719 InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03721 SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H9N2O6S -1 Marvin 26.1 7 2026-09-18 +C03722 SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +C03722 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +C03722 InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03723 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 +C03724 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 +C03724 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 +C03724 InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-18 +C03725 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 +C03725 InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-3/t11-/m0/s1 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 +C03725 InChIKey AJFWMDFTVVFMHY-NSHDSACASA-K Marvin 26.1 7 2026-09-18 +C03726 SMILE [NH3+][C@@H](CS([*])=O)C([O-])=O C3H6NO3S 0 Marvin 26.1 7 2026-09-18 +C03727 SMILE [NH3+][C@@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-18 +C03727 InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-18 +C03727 InChIKey GBFLZEXEOZUWRN-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C03731 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +C03731 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +C03731 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 +C03733 SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +C03733 InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +C03733 InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-18 +C03734 SMILE [NH3+][C@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-18 +C03734 InChI InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m1/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-18 +C03734 InChIKey YHMNHCAJNORJNE-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +C03735 SMILE O[C@H]1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03735 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C03735 InChIKey NBSCHQHZLSJFNQ-IHVYINHVSA-L Marvin 26.1 7 2026-09-18 +C03736 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C03736 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C03736 InChIKey KTVPXOYAKDPRHY-AIHAYLRMSA-L Marvin 26.1 7 2026-09-18 +C03737 SMILE O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C03737 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C03737 InChIKey ILXHFXFPPZGENN-KKQCNMDGSA-L Marvin 26.1 7 2026-09-18 +C03738 SMILE C[C@@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C03742 InChIKey HOOOPXDSCKBLFG-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +C03743 SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-18 +C03743 InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-18 +C03743 InChIKey RDJUHLUBPADHNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03747 SMILE CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03747 InChI InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03747 InChIKey BFZHCUBIASXHPK-ODYOLWGQSA-N Marvin 26.1 7 2026-09-18 +C03748 SMILE CC(=O)C1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03748 InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19?,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C03748 InChIKey LOVNYFVWYTXDRE-LPCOOGKISA-N Marvin 26.1 7 2026-09-18 +C03750 SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 +C03750 InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 +C03750 InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03752 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C6H13NO6 0 Marvin 26.1 7 2026-09-18 +C03752 InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C6H13NO6 0 Marvin 26.1 7 2026-09-18 +C03752 InChIKey UFYKDFXCZBTLOO-TXICZTDVSA-N Marvin 26.1 7 2026-09-18 +C03753 SMILE ClC1=CC(=O)c2ccccc2C1=O C10H5ClO2 0 Marvin 26.1 7 2026-09-18 +C03753 InChI InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H C10H5ClO2 0 Marvin 26.1 7 2026-09-18 +C03753 InChIKey CCTJHVLTAJTPBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03754 SMILE CC(C)C(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 +C03754 InChI InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 +C03754 InChIKey NFNSOHPYYIZPLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03755 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H44N7O11 3 Marvin 26.1 7 2026-09-18 +C03755 InChI InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1 C21H44N7O11 3 Marvin 26.1 7 2026-09-18 +C03755 InChIKey RUQATQQNXCPTLL-PQMJGINDSA-Q Marvin 26.1 7 2026-09-18 +C03757 SMILE OC(C#N)c1ccc(O)c(O)c1 C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C03757 InChI InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C03757 InChIKey CRISWXPNFWRXSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03758 SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +C03758 InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +C03758 InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C03761 SMILE CC(O)(CC([O-])=O)CC([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C03761 InChI InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +C03761 InChIKey NPOAOTPXWNWTSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03762 SMILE [O-]C(=O)C(=O)Cn1cc[nH+]c1 C6H6N2O3 0 Marvin 26.1 7 2026-09-18 +C03762 InChI InChI=1S/C6H6N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4H,3H2,(H,10,11) C6H6N2O3 0 Marvin 26.1 7 2026-09-18 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7 2026-09-18 +C03767 InChIKey OWLXUYGCLDGHJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03768 SMILE [O-]C(=O)Cc1ccc([*])cc1 C8H6O2 -1 Marvin 26.1 7 2026-09-18 +C03771 SMILE NC(=[NH2+])NCCCC(=O)C([O-])=O C6H11N3O3 0 Marvin 26.1 7 2026-09-18 +C03771 InChI InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C6H11N3O3 0 Marvin 26.1 7 2026-09-18 +C03771 InChIKey ARBHXJXXVVHMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03772 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +C03772 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +C03772 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N Marvin 26.1 7 2026-09-18 +C03773 SMILE CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C8H13O7 0 Marvin 26.1 7 2026-09-18 +C03776 SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +C03776 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-/m1/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +C03776 InChIKey NELQYZRSPDCGRQ-XZBKPIIZSA-M Marvin 26.1 7 2026-09-18 +C03779 SMILE [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 +C03779 InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 +C03779 InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C03782 SMILE C[C@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-18 +C03782 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-18 +C03782 InChIKey UIQSKEDQPSEGAU-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +C03783 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C03783 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C03783 InChIKey YMJBYRVFGYXULK-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 +C03785 SMILE O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C03785 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C03785 InChIKey RNBGYGVWRKECFJ-OEXCPVAWSA-J Marvin 26.1 7 2026-09-18 +C03786 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 +C03788 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C03789 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1NS([O-])(=O)=O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 +C03789 InChI InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 +C03789 InChIKey DQTRACMFIGDHSN-IVMDWMLBSA-L Marvin 26.1 7 2026-09-18 +C03790 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C03790 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C03790 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +C03792 SMILE OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H10NO6 0 Marvin 26.1 7 2026-09-18 +C03793 SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +C03793 InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 +C03793 InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C03794 SMILE 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InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +C03850 InChIKey AEOBEOJCBAYXBA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C03851 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +C03851 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +C03851 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +C03852 SMILE CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 +C03852 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18?,19?/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C03857 InChI InChI=1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C03857 InChIKey IDZUORIWVBRHPH-TWOHWVPZSA-N Marvin 26.1 7 2026-09-18 +C03858 SMILE CCCCCCCCCCCCCCCC(O)C([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H50NO7 1 Marvin 26.1 7 2026-09-18 +C03858 InChI InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18?,19?,20-,21-,22+,23-,24-/m1/s1 C24H50NO7 1 Marvin 26.1 7 2026-09-18 +C03858 InChIKey FIFSBOWKHSUGDL-QXOUKQTJSA-O Marvin 26.1 7 2026-09-18 +C03860 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 +C03860 InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 +C03860 InChIKey REIIQZAQCCFGIJ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-18 +C03861 SMILE O=C1C=C2Oc3ccccc3OC2=CC1=O C12H6O4 0 Marvin 26.1 7 2026-09-18 +C03861 InChI InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H C12H6O4 0 Marvin 26.1 7 2026-09-18 +C03861 InChIKey OEZWQQMRIGCJRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03864 SMILE CCC[C@@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 +C03864 InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 +C03864 InChIKey LYRIITRHDCNUHV-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +C03865 SMILE CCC[C@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 +C03865 InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 +C03865 InChIKey LYRIITRHDCNUHV-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C03868 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 +C03868 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14+,15-,16+ C16H19NO7 0 Marvin 26.1 7 2026-09-18 +C03868 InChIKey XUACNUJFOIKYPQ-HUSLANRSSA-N Marvin 26.1 7 2026-09-18 +C03870 SMILE C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 +C03870 InChI InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/p-2/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +C03870 InChIKey IUYFTHKQEWZTHY-LQQQXCKLSA-L Marvin 26.1 7 2026-09-18 +C03871 SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-18 +C03871 InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-18 +C03871 InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C03872 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +C03872 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +C03872 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C03873 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8P 0 Marvin 26.1 7 2026-09-18 +C03874 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](NC([*])=O)C(=O)N[*] C5H7N2O6P -2 Marvin 26.1 7 2026-09-18 +C03875 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C03878 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +C03878 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +C03878 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 +C03879 SMILE CC(=O)N[C@@H]1C(O)C(O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C03882 SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 +C03882 InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C17H19NO3 0 Marvin 26.1 7 2026-09-18 +C03882 InChIKey MXXWOMGUGJBKIW-YPCIICBESA-N Marvin 26.1 7 2026-09-18 +C03884 SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +C03884 InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-18 +C03887 InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +C03888 SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +C03888 InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +C03888 InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03889 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8P 0 Marvin 26.1 7 2026-09-18 +C03890 SMILE [NH3+]C(CSSCC(NC(=O)C(CC([O-])=O)NC(=O)C(CCC([O-])=O)[NH2+][*])C([O-])=O)C([O-])=O C15H21N4O10S2 -2 Marvin 26.1 7 2026-09-18 +C03892 SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2 -3 Marvin 26.1 7 2026-09-18 +C03894 SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-18 +C03894 InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-18 +C03894 InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C03895 SMILE C[S@](=O)CC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O3S 0 Marvin 26.1 7 2026-09-18 +C03897 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +C03897 InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +C03897 InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C03898 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +C03898 InChI InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +C03898 InChIKey OHGDJKUWKHBWFH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C03899 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8S -1 Marvin 26.1 7 2026-09-18 +C03900 SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 +C03900 InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 +C03900 InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C03901 SMILE [O-]C(=O)C1CSCC[NH2+]1 C5H9NO2S 0 Marvin 26.1 7 2026-09-18 +C03901 InChI InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) C5H9NO2S 0 Marvin 26.1 7 2026-09-18 +C03901 InChIKey JOKIQGQOKXGHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C03906 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C03906 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C03906 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-18 +C03910 SMILE CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C C29H48O2 0 Marvin 26.1 7 2026-09-18 +C03910 InChI InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +C03910 InChIKey XUBCLKHKJZCPFZ-UMKPQZCOSA-N Marvin 26.1 7 2026-09-18 +C03912 SMILE [O-]C(=O)[C@@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C03912 InChI 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InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13?/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +C04017 InChIKey NYWZBRWKDRMPAS-CHNADMEASA-L Marvin 26.1 7 2026-09-18 +C04019 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C04020 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +C04020 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +C04020 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 +C04021 SMILE OC1C(O)C(OP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C(O)C(O)C1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +C04022 SMILE C[S+](C)CCC([O-])=O C5H10O2S 0 Marvin 26.1 7 2026-09-18 +C04022 InChI InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C5H10O2S 0 Marvin 26.1 7 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InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +C04030 InChIKey ULPVJDOMCRTJSN-RVXWVPLUSA-N Marvin 26.1 7 2026-09-18 +C04031 SMILE OC([*])C(=O)[C@@H](CC[C@@H](S)CCS)CC([O-])=O C10H16O4S2 -1 Marvin 26.1 7 2026-09-18 +C04033 SMILE Oc1cc(O)c2c(O)cc(O)cc2c1 C10H8O4 0 Marvin 26.1 7 2026-09-18 +C04033 InChI InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 +C04033 InChIKey BCMKHWMDTMUUSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04036 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-18 +C04036 InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2 C19H37O7P -2 Marvin 26.1 7 2026-09-18 +C04036 InChIKey YNDYKPRNFWPPFU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04037 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +C04037 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +C04037 InChIKey AIQDYKMWENWVQJ-DTEWXJGMSA-K Marvin 26.1 7 2026-09-18 +C04039 SMILE CC(C)(O)C(O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-18 +C04039 InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C5H9O4 -1 Marvin 26.1 7 2026-09-18 +C04039 InChIKey JTEYKUFKXGDTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04042 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 +C04042 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +C04042 InChIKey RWBRUCCWZPSBFC-RXRZZTMXSA-N Marvin 26.1 7 2026-09-18 +C04043 SMILE Oc1ccc(CC=O)cc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 +C04043 InChI InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C04043 InChIKey IADQVXRMSNIUEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04044 SMILE Oc1cccc(CCC([O-])=O)c1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +C04044 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +C04044 InChIKey QZDSXQJWBGMRLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04045 SMILE Oc1ccc(CC(=O)C([O-])=O)cc1O C9H7O5 -1 Marvin 26.1 7 2026-09-18 +C04045 InChI InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 C9H7O5 -1 Marvin 26.1 7 2026-09-18 +C04045 InChIKey LQQFFJFGLSKYIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04046 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 +C04047 SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C04047 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C04047 InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 +C04049 SMILE CC(O)(CC([O-])=O)CC(=O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 +C04049 InChI InChI=1S/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O6 -2 Marvin 26.1 7 2026-09-18 +C04049 InChIKey VSMPEEWSBJTSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04050 SMILE ONc1cc[n+]([O-])c2ccccc12 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 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IMUGYKFHMJLTOU-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 +C04054 SMILE [Co+].CC(CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +C04054 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28?,32-,33-,34-,35+,39-,50-,51-,54?,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +C04054 InChIKey CZOAGDFHXVBGHF-RTTVZNRNSA-K Marvin 26.1 7 2026-09-18 +C04056 SMILE CCCCCC\C=C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 +C04056 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 +C04056 InChIKey JBYXPOFIGCOSSB-GOJKSUSPSA-M Marvin 26.1 7 2026-09-18 +C04058 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 +C04058 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 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O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C04064 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +C04064 InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-J Marvin 26.1 7 2026-09-18 +C04067 SMILE CCOC(=O)C(C)C(=O)C(=O)OCC C9H14O5 0 Marvin 26.1 7 2026-09-18 +C04067 InChI InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 C9H14O5 0 Marvin 26.1 7 2026-09-18 +C04067 InChIKey OQOCQBJWOCRPQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04068 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C26H28O12 0 Marvin 26.1 7 2026-09-18 +C04068 InChI InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-18 +C04068 InChIKey QBUWNMMELNULIT-UBXNXWJWSA-N Marvin 26.1 7 2026-09-18 +C04069 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1O C26H28O12 0 Marvin 26.1 7 2026-09-18 +C04069 InChI InChI=1S/C26H28O12/c27-10-16-19(31)20(32)24(38-25-21(33)18(30)14(28)11-34-25)26(36-16)37-23-17(29)13-8-4-5-9-15(13)35-22(23)12-6-2-1-3-7-12/h1-9,14,16,18-21,24-28,30-33H,10-11H2/t14-,16-,18+,19?,20+,21-,24-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-18 +C04069 InChIKey KSXCVPLBQGWZKZ-PTMRMJEWSA-N Marvin 26.1 7 2026-09-18 +C04070 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H31O11 -1 Marvin 26.1 7 2026-09-18 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InChIKey CHVBPFQVSIWBOU-QNDFHXLGSA-N Marvin 26.1 7 2026-09-18 +C04075 SMILE [NH3+][C@@H](CC(Cl)=C)C([O-])=O C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 +C04075 InChI InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 +C04075 InChIKey WLZNZXQYFWOBGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C04076 SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +C04076 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +C04076 InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C04078 SMILE [Cl-].C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14ClNO2S 0 Marvin 26.1 7 2026-09-18 +C04078 InChI InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 C6H14ClNO2S 0 Marvin 26.1 7 2026-09-18 +C04078 InChIKey MYGVPKMVGSXPCQ-JEDNCBNOSA-N Marvin 26.1 7 2026-09-18 +C04079 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +C04079 InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3/t7-,9-/m0/s1 C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +C04079 InChIKey QSYCTARXWYLMOF-CBAPKCEASA-K Marvin 26.1 7 2026-09-18 +C04080 SMILE OCCNC([*])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +C04081 SMILE CC(=O)N(O)c1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +C04081 InChI InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +C04081 InChIKey UNHSJQXRZCIATF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04083 SMILE CC(C)=CCNc1nc[nH]c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-18 +C04083 InChI InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) C10H13N5 0 Marvin 26.1 7 2026-09-18 +C04083 InChIKey HYVABZIGRDEKCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04084 SMILE CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 +C04084 InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16?,17?,18?,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +C04084 InChIKey LCXMRSLFWMMCAS-GAYSYORFSA-N Marvin 26.1 7 2026-09-18 +C04087 SMILE Cn1c[nH+]c(C[C@H](NC([*])=O)C(=O)N[*])c1 C8H11N4O2 1 Marvin 26.1 7 2026-09-18 +C04088 SMILE CCCCCCCCCCCCCCCCCC(=O)S[*] C18H35OS 0 Marvin 26.1 7 2026-09-18 +C04089 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C04089 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C04089 InChIKey DDWGQQADOIMFOI-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 +C04091 SMILE O[C@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-18 +C04091 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+ C6H8O2 0 Marvin 26.1 7 2026-09-18 +C04091 InChIKey YDRSQRPHLBEPTP-OLQVQODUSA-N Marvin 26.1 7 2026-09-18 +C04092 SMILE [O-]C(=O)C1=NCCCC1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +C04092 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +C04092 InChIKey GEJXSVNGWOSZPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04100 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +C04100 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12- C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +C04100 InChIKey SPJFYYJXNPEZDW-UTJQPWESSA-N Marvin 26.1 7 2026-09-18 +C04101 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O C20H20O14 0 Marvin 26.1 7 2026-09-18 +C04101 InChI InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C20H20O14 0 Marvin 26.1 7 2026-09-18 +C04101 InChIKey LYGRISUQIZNHGM-IVABAYMNSA-N Marvin 26.1 7 2026-09-18 +C04102 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-18 +C04102 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 C24H50NO7P 0 Marvin 26.1 7 2026-09-18 +C04102 InChIKey ASWBNKHCZGQVJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04103 SMILE CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H53O8 -1 Marvin 26.1 7 2026-09-18 +C04103 InChI InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1 C28H53O8 -1 Marvin 26.1 7 2026-09-18 +C04103 InChIKey MVSYTBQOJXSHFZ-SFOFOFCKSA-M Marvin 26.1 7 2026-09-18 +C04104 SMILE CCC(C)(O)C(O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C04104 InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C04104 InChIKey PDGXJDXVGMHUIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04105 SMILE [O-]C(=O)CC1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +C04105 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +C04105 InChIKey HPEKPJGPWNSAAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04106 SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C04106 InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 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InChIKey VYGYXAIGQZWAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04111 SMILE [NH3+][C@@H](CN=C([O-])COP([O-])([O-])=O)C([O-])=O C5H8N2O7P -3 Marvin 26.1 7 2026-09-18 +C04111 InChI InChI=1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-3/t3-/m0/s1 C5H8N2O7P -3 Marvin 26.1 7 2026-09-18 +C04111 InChIKey JSJJKZQTMZKNCS-VKHMYHEASA-K Marvin 26.1 7 2026-09-18 +C04112 SMILE C\C(\C=C/C([O-])=O)=C\C([O-])=O C7H6O4 -2 Marvin 26.1 7 2026-09-18 +C04112 InChI InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/p-2/b3-2-,5-4- C7H6O4 -2 Marvin 26.1 7 2026-09-18 +C04112 InChIKey LEQDZBVDPGNGMH-LDIADDGTSA-L Marvin 26.1 7 2026-09-18 +C04114 SMILE C[N+](C)(C)C\C=C\C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 +C04114 InChI InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C7H13NO2 0 Marvin 26.1 7 2026-09-18 +C04114 InChIKey GUYHPGUANSLONG-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +C04115 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 +C04115 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-18 +C04115 InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C04116 SMILE [*]c1ccc(CC#N)cc1 C8H6N 0 Marvin 26.1 7 2026-09-18 +C04118 SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC C20H23NO4 0 Marvin 26.1 7 2026-09-18 +C04118 InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-18 +C04118 InChIKey KDFKJOFJHSVROC-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +C04121 SMILE OC[C@@H](O)[C@H]1O[C@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 +C04121 InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 +C04121 InChIKey YWWJKULNWGRYAS-UOVSKDHASA-K Marvin 26.1 7 2026-09-18 +C04122 SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +C04122 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +C04122 InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +C04125 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C04126 SMILE C[C@@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +C04126 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +C04126 InChIKey YBOLZUJJGUZUDC-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C04128 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C04130 SMILE CCCCC(NC(C)=O)([N+]#N)C(=O)OC C9H16N3O3 1 Marvin 26.1 7 2026-09-18 +C04130 InChI InChI=1S/C9H15N3O3/c1-4-5-6-9(12-10,8(14)15-3)11-7(2)13/h4-6H2,1-3H3/p+1 C9H16N3O3 1 Marvin 26.1 7 2026-09-18 +C04130 InChIKey RTAWYPPHIMOINL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C04132 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +C04132 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +C04132 InChIKey WJFVEEAIYIOATH-FMDGEEDCSA-L Marvin 26.1 7 2026-09-18 +C04133 SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-18 +C04133 InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-18 +C04133 InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +C04134 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C04135 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C04136 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 +C04137 SMILE CC([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +C04137 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5?,6-/m0/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +C04137 InChIKey IMXSCCDUAFEIOE-GDVGLLTNSA-N Marvin 26.1 7 2026-09-18 +C04138 SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +C04138 InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +C04138 InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C04141 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C04142 SMILE COC(=O)CC[C@H](NC([*])=O)C(=O)N[*] C7H10N2O4 0 Marvin 26.1 7 2026-09-18 +C04144 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +C04144 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +C04144 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-18 +C04145 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +C04145 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +C04145 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-18 +C04146 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +C04146 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +C04146 InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-18 +C04147 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C04147 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C04147 InChIKey QIGJYVCQYDKYDW-WPMDEUETSA-N Marvin 26.1 7 2026-09-18 +C04148 SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 +C04148 InChI InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-3/t10-/m0/s1 C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 +C04148 InChIKey JFLIEFSWGNOPJJ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +C04149 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3 0 Marvin 26.1 7 2026-09-18 +C04150 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C56H92O9P -1 Marvin 26.1 7 2026-09-18 +C04150 InChI InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1 C56H92O9P -1 Marvin 26.1 7 2026-09-18 +C04150 InChIKey IZYKMCBAFWNSLO-YOQBOTJHSA-M Marvin 26.1 7 2026-09-18 +C04164 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O7 0 Marvin 26.1 7 2026-09-18 +C04164 InChI InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 C15H18O7 0 Marvin 26.1 7 2026-09-18 +C04164 InChIKey CJGRGYBLAHPYOM-HOLMNUNMSA-N Marvin 26.1 7 2026-09-18 +C04165 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H30O6 0 Marvin 26.1 7 2026-09-18 +C04165 InChI InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1 C16H30O6 0 Marvin 26.1 7 2026-09-18 +C04165 InChIKey GZSDZJZIZBGBON-YRDUFCKGSA-N Marvin 26.1 7 2026-09-18 +C04166 SMILE CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C C13H20O3 0 Marvin 26.1 7 2026-09-18 +C04166 InChI InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+ C13H20O3 0 Marvin 26.1 7 2026-09-18 +C04166 InChIKey KPQMCAKZRXOZLB-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +C04167 SMILE O[C@@H]1[C@@H](O)c2cccc3cccc1c23 C12H10O2 0 Marvin 26.1 7 2026-09-18 +C04167 InChI InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1 C12H10O2 0 Marvin 26.1 7 2026-09-18 +C04167 InChIKey ARGFAPRYULRPAN-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +C04170 SMILE C\C=C(/C)C(=O)O[C@H]1CC[NH+]2C[C@@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1 C20H31N2O3 1 Marvin 26.1 7 2026-09-18 +C04170 InChI InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15+,16-,17+,18-/m0/s1 C20H31N2O3 1 Marvin 26.1 7 2026-09-18 +C04170 InChIKey UPVPJQNTGLTBPC-ILQGDWHLSA-O Marvin 26.1 7 2026-09-18 +C04171 SMILE O[C@H]1C=CC=C([C@@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04171 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04171 InChIKey INCSWYKICIYAHB-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +C04175 SMILE O[C@H]1C[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O10P2 -4 Marvin 26.1 7 2026-09-18 +C04175 InChI InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/p-4/t3-,4+,5+/m0/s1 C5H8O10P2 -4 Marvin 26.1 7 2026-09-18 +C04175 InChIKey GBXLSZYXQQKEER-VPENINKCSA-J Marvin 26.1 7 2026-09-18 +C04178 SMILE [O-]c1c(Br)cc(cc1Br)C#N C7H2Br2NO -1 Marvin 26.1 7 2026-09-18 +C04178 InChI InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2Br2NO -1 Marvin 26.1 7 2026-09-18 +C04178 InChIKey UPMXNNIRAGDFEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04180 SMILE CCCCCC\C=C/CC(=O)S[*] C10H17OS 0 Marvin 26.1 7 2026-09-18 +C04181 SMILE CC(C)(O)C(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C04181 InChI InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C04181 InChIKey DNOPJXBPONYBLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04185 SMILE Oc1cc2cc([nH]c2cc1O)C([O-])=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +C04185 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +C04185 InChIKey YFTGOBNOJKXZJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04186 SMILE O\C(=C\C=C(\CC([O-])=O)C([O-])=O)C([O-])=O C8H5O7 -3 Marvin 26.1 7 2026-09-18 +C04186 InChI InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+ C8H5O7 -3 Marvin 26.1 7 2026-09-18 +C04186 InChIKey HJIBROWPWNLWHX-AGRHYVPTSA-K Marvin 26.1 7 2026-09-18 +C04187 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 +C04187 InChI InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 +C04187 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +C04188 SMILE CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +C04188 InChI InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +C04188 InChIKey JTFITTQBRJDSTL-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 +C04191 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +C04191 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +C04191 InChIKey ISHZQVDNXXXTHD-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 +C04193 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O C26H28O12 0 Marvin 26.1 7 2026-09-18 +C04193 InChI InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-18 +C04193 InChIKey QBUWNMMELNULIT-SPIUOQJESA-N Marvin 26.1 7 2026-09-18 +C04194 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O12 0 Marvin 26.1 7 2026-09-18 +C04194 InChI InChI=1S/C27H30O12/c1-12-17(28)20(31)22(33)26(36-12)35-11-16-19(30)21(32)23(34)27(38-16)39-25-18(29)14-9-5-6-10-15(14)37-24(25)13-7-3-2-4-8-13/h2-10,12,16-17,19-23,26-28,30-34H,11H2,1H3/t12-,16+,17-,19+,20+,21-,22+,23+,26+,27-/m0/s1 C27H30O12 0 Marvin 26.1 7 2026-09-18 +C04194 InChIKey FFIUTTCXMBJITR-WZQYKBDNSA-N Marvin 26.1 7 2026-09-18 +C04197 SMILE OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 +C04197 InChI InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 +C04197 InChIKey HHDMMUWDSFASNB-JZYAIQKZSA-N Marvin 26.1 7 2026-09-18 +C04199 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 +C04199 InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +C04199 InChIKey RQTTXGQDIROLTQ-FASGCTRLSA-L Marvin 26.1 7 2026-09-18 +C04201 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 +C04201 InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 +C04201 InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +C04202 SMILE CCOC([*])=O C3H5O2 0 Marvin 26.1 7 2026-09-18 +C04203 SMILE CN(C)c1ccc(N)cc1 C8H12N2 0 Marvin 26.1 7 2026-09-18 +C04203 InChI InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 C8H12N2 0 Marvin 26.1 7 2026-09-18 +C04203 InChIKey BZORFPDSXLZWJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04204 SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-18 +C04204 InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-18 +C04204 InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C04205 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 +C04205 InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 +C04205 InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04207 SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 +C04207 InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 +C04207 InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04208 SMILE COc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 +C04208 InChI InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 +C04208 InChIKey NZSBJWOTLHVBNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04209 SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-18 +C04209 InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-18 +C04209 InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C04210 SMILE C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +C04210 InChI InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +C04210 InChIKey DEGCDQUOHKYOQM-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +C04211 SMILE [NH3+][C@@H](CCCCN=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 +C04211 InChI InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1 C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 +C04211 InChIKey FKIGOUKDKBOZID-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +C04212 SMILE O[C@H]1[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 +C04215 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCCC([*])=C C15H23O8P -1 Marvin 26.1 7 2026-09-18 +C04216 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +C04216 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +C04216 InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-18 +C04217 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +C04217 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +C04217 InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-18 +C04218 SMILE CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C44H82O13 0 Marvin 26.1 7 2026-09-18 +C04218 InChI InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1 C44H82O13 0 Marvin 26.1 7 2026-09-18 +C04218 InChIKey DIYJLQPZULMTGY-HNBCZZSGSA-N Marvin 26.1 7 2026-09-18 +C04219 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C04219 InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6?,7-,8?,9?,10+,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C04219 InChIKey CZMRCDWAGMRECN-VGJZKMFDSA-N Marvin 26.1 7 2026-09-18 +C04221 SMILE O[C@@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-18 +C04221 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 C6H8O2 0 Marvin 26.1 7 2026-09-18 +C04221 InChIKey YDRSQRPHLBEPTP-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 +C04223 SMILE CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C C13H18O3 0 Marvin 26.1 7 2026-09-18 +C04223 InChI InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ C13H18O3 0 Marvin 26.1 7 2026-09-18 +C04223 InChIKey JJRYPZMXNLLZFH-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +C04225 SMILE C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +C04225 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 +C04225 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 +C04226 SMILE [O-]C(=O)C1=CN=C([O-])CC1 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 +C04226 InChI InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 +C04226 InChIKey SDKCWSUZEUBWLP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04227 SMILE [NH3+]C[C@H](O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +C04227 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/t8-/m0/s1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +C04227 InChIKey QHGUCRYDKWKLMG-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C04229 SMILE [O-]P([O-])(=O)OCCCc1c[nH]c2ccccc12 C11H12NO4P -2 Marvin 26.1 7 2026-09-18 +C04229 InChI InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/p-2 C11H12NO4P -2 Marvin 26.1 7 2026-09-18 +C04229 InChIKey NKEZSFZOUIIZFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04230 SMILE C[N+](C)(C)CCOP([O-])(=O)OCC(O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +C04232 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 +C04233 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +C04234 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 +C04234 InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 +C04234 InChIKey UJTMIRNFEXKGMS-ZMIZWQJLSA-K Marvin 26.1 7 2026-09-18 +C04235 SMILE [*]SC(=O)CC#C[*] C4H2OS 0 Marvin 26.1 7 2026-09-18 +C04236 SMILE CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C04236 InChI InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C04236 InChIKey HIIZAGQWABAMRR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +C04237 SMILE CCC(C)(O)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C04237 InChI InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C04237 InChIKey YJVOWRAWFXRESP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04242 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 +C04242 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 +C04242 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +C04244 SMILE CC(O)C(=O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +C04244 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +C04244 InChIKey HKCYZTKHPLJZDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04245 SMILE CC(C)CC([NH3+])C([O-])=O.[NH3+]C(Cc1ccccc1)C([O-])=O.[NH3+]C(Cc1ccc(O)cc1)C([O-])=O.[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O C35H47N5O9 0 Marvin 26.1 7 2026-09-18 +C04245 InChI InChI=1S/C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9) C35H47N5O9 0 Marvin 26.1 7 2026-09-18 +C04245 InChIKey OCPCGTMWPUCGIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04246 SMILE C\C=C\C(=O)S[*] C4H5OS 0 Marvin 26.1 7 2026-09-18 +C04247 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 +C04248 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C17H28NO17P 0 Marvin 26.1 7 2026-09-18 +C04251 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC([O-])=O)OC(C)(C)[C@@H]1CC([O-])=O C26H32O9 -2 Marvin 26.1 7 2026-09-18 +C04251 InChI InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C26H32O9 -2 Marvin 26.1 7 2026-09-18 +C04251 InChIKey BQKCYOXFBVKBDA-DYNITIQCSA-L Marvin 26.1 7 2026-09-18 +C04255 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +C04255 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +C04255 InChIKey WJFVEEAIYIOATH-JAJWTYFOSA-L Marvin 26.1 7 2026-09-18 +C04256 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C04256 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C04256 InChIKey FZLJPEPAYPUMMR-RTRLPJTCSA-K Marvin 26.1 7 2026-09-18 +C04257 SMILE CC([O-])=N[C@@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C04257 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C04257 InChIKey BRGMHAYQAZFZDJ-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-18 +C04259 SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-18 +C04259 InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-18 +C04259 InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C04261 SMILE [O-]P([O-])(=O)n1cncc1C[C@H](NC([*])=O)C(=O)N[*] C7H7N4O5P -2 Marvin 26.1 7 2026-09-18 +C04262 SMILE [O-]P([O-])(=O)n1cnc(C[C@H](NC([*])=O)C(=O)N[*])c1 C7H7N4O5P -2 Marvin 26.1 7 2026-09-18 +C04264 SMILE [O-]C(=O)C(=O)CSc1ccc(Br)cc1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-18 +C04264 InChI InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-18 +C04264 InChIKey QJDFZNIKGFGPCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04265 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C28H52O12 0 Marvin 26.1 7 2026-09-18 +C04265 InChI InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19-22(32)24(34)26(36)28(39-19)40-27-25(35)23(33)21(31)18(16-29)38-27/h18-19,21-29,31-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H52O12 0 Marvin 26.1 7 2026-09-18 +C04265 InChIKey VNHFMAKRYDWMAF-FJUFGMPQSA-N Marvin 26.1 7 2026-09-18 +C04268 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C04268 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C04268 InChIKey UIVJXHWSIFBBCY-LPGAPTBISA-L Marvin 26.1 7 2026-09-18 +C04271 SMILE Oc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +C04271 InChI InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +C04271 InChIKey ODMIEGVTNZNSLD-WFASDCNBSA-N Marvin 26.1 7 2026-09-18 +C04272 SMILE CC(C)(O)[C@@H](O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-18 +C04272 InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1 C5H9O4 -1 Marvin 26.1 7 2026-09-18 +C04272 InChIKey JTEYKUFKXGDTEU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C04273 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 +C04273 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 +C04273 InChIKey ZKSZEJFBGODIJW-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 +C04274 SMILE [O-][N+](=O)c1ccc(OCC2CO2)cc1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 +C04274 InChI InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2 C9H9NO4 0 Marvin 26.1 7 2026-09-18 +C04274 InChIKey FPIGOBKNDYAZTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04275 SMILE COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C28H32O14 0 Marvin 26.1 7 2026-09-18 +C04275 InChI InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1 C28H32O14 0 Marvin 26.1 7 2026-09-18 +C04275 InChIKey KQDOTXAUJBODDM-STUNQXDBSA-N Marvin 26.1 7 2026-09-18 +C04277 SMILE OC1=[NH+]CCCCCC([O-])=[NH+]CCCCC1 C12H23N2O2 1 Marvin 26.1 7 2026-09-18 +C04277 InChI InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)/p+1 C12H23N2O2 1 Marvin 26.1 7 2026-09-18 +C04277 InChIKey HERSSAVMHCMYSQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C04280 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-18 +C04280 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- C7H16N3O5 1 Marvin 26.1 7 2026-09-18 +C04280 InChIKey LXQDZCCPYLOHOJ-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 +C04281 SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +C04281 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +C04281 InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 +C04282 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +C04282 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +C04282 InChIKey AOMLMYXPXUTBQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04283 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 +C04284 SMILE CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] C16H21NO2 0 Marvin 26.1 7 2026-09-18 +C04284 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 C16H21NO2 0 Marvin 26.1 7 2026-09-18 +C04284 InChIKey NZPACTGCRWDXCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04285 SMILE Oc1c(Br)cc(CC(=O)C([O-])=O)cc1Br C9H5Br2O4 -1 Marvin 26.1 7 2026-09-18 +C04285 InChI InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5Br2O4 -1 Marvin 26.1 7 2026-09-18 +C04285 InChIKey NJXFZTOQSMPMRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04286 SMILE [O-]C(=O)C(=O)Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O C9H4N2O8 -2 Marvin 26.1 7 2026-09-18 +C04286 InChI InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/p-2 C9H4N2O8 -2 Marvin 26.1 7 2026-09-18 +C04286 InChIKey AIXYOVZVCBPJAR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04287 SMILE O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O C6H8O5 0 Marvin 26.1 7 2026-09-18 +C04287 InChI InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-18 +C04287 InChIKey SHFQRUVRUBHHRE-CJPQEGFPSA-N Marvin 26.1 7 2026-09-18 +C04290 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +C04290 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +C04290 InChIKey MZSPRSJAOSKAAT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C04291 SMILE CN(C)c1ccc(cc1)\N=[N+](/[O-])c1ccccc1 C14H15N3O 0 Marvin 26.1 7 2026-09-18 +C04291 InChI InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15- C14H15N3O 0 Marvin 26.1 7 2026-09-18 +C04291 InChIKey AVLLFBZLCFQWSX-ICFOKQHNSA-N Marvin 26.1 7 2026-09-18 +C04292 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OP(O)([O-])=O C5H8O13P3 -4 Marvin 26.1 7 2026-09-18 +C04293 SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +C04293 InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +C04293 InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04294 SMILE Cc1ncsc1CCO C6H9NOS 0 Marvin 26.1 7 2026-09-18 +C04294 InChI InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 C6H9NOS 0 Marvin 26.1 7 2026-09-18 +C04294 InChIKey BKAWJIRCKVUVED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04295 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +C04295 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C04295 InChIKey QADHLRWLCPCEKT-LOVVWNRFSA-N Marvin 26.1 7 2026-09-18 +C04297 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C04297 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C04297 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-18 +C04298 SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +C04299 SMILE 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InChIKey FPQJGWWGSNGINK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04311 SMILE COC(=O)[C@H](CC(=O)N[*])NC([*])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +C04313 SMILE [NH3+][C@@H](C([*])[*])C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 +C04314 SMILE O[C@H]1C=Cc2ccccc2[C@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-18 +C04314 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +C04314 InChIKey QPUHWUSUBHNZCG-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 +C04315 SMILE OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C10H17O9 0 Marvin 26.1 7 2026-09-18 +C04316 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1(O)CCCCC1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C04316 InChI InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C04316 InChIKey PWNCFVRYBIYOCK-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +C04317 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO[*] C8H19NO6P 0 Marvin 26.1 7 2026-09-18 +C04318 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 +C04318 InChI InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 +C04318 InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O Marvin 26.1 7 2026-09-18 +C04322 SMILE [O-]C(=O)C1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C04322 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C04322 InChIKey DWAKNKKXGALPNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04323 SMILE [O-]C(=O)C(=O)Cc1cc(Cl)c([O-])c(Cl)c1 C9H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +C04323 InChI InChI=1S/C9H6Cl2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-2 C9H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +C04323 InChIKey NPVWMTXVBADMFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04324 SMILE O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +C04324 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 +C04324 InChIKey QWLUKZXOQAQUFQ-DXLKSGPOSA-K Marvin 26.1 7 2026-09-18 +C04327 SMILE Cc1ncsc1CCOP([O-])([O-])=O C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 +C04327 InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 +C04327 InChIKey OCYMERZCMYJQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04330 SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 +C04330 InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 +C04330 InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 +C04332 SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 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InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 +C04336 SMILE OCC([O-])=N[C@@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO10P -3 Marvin 26.1 7 2026-09-18 +C04336 InChI InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/p-3/t3-,5+,6-,7-,8-/m1/s1 C8H13NO10P -3 Marvin 26.1 7 2026-09-18 +C04336 InChIKey VKPOEZPMXKUZBS-BOSCHMPASA-K Marvin 26.1 7 2026-09-18 +C04337 SMILE COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+]([O-])=O C7H17N5O4 2 Marvin 26.1 7 2026-09-18 +C04337 InChI InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+2/t5-/m0/s1 C7H17N5O4 2 Marvin 26.1 7 2026-09-18 +C04337 InChIKey KCWZGJVSDFYRIX-YFKPBYRVSA-P Marvin 26.1 7 2026-09-18 +C04339 SMILE C[N+](C)(C)[C@@H](CCc1[nH+]c(C[C@H](NC([*])=O)C(=O)N[*])cn1[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C29H43N11O16P2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C04348 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-18 +C04349 SMILE OCC(=O)[C@@H](O)CC(=O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +C04349 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +C04349 InChIKey IBGYNIRCYXIAON-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C04350 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C04350 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C04350 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +C04351 SMILE C\N=C(/C)[C@H](O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +C04351 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +C04351 InChIKey WJOBFSVTSCWIDG-NGPGYTDTSA-N Marvin 26.1 7 2026-09-18 +C04352 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +C04352 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +C04352 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 +C04353 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C04353 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C04353 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-18 +C04354 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 +C04354 InChI InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11?,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 +C04354 InChIKey IMNADAQGVSDVMI-MUAZRATOSA-L Marvin 26.1 7 2026-09-18 +C04359 SMILE CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-18 +C04359 InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O9P -2 Marvin 26.1 7 2026-09-18 +C04359 InChIKey QIIZYFWCULOBMW-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 +C04360 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 C27H24O18 0 Marvin 26.1 7 2026-09-18 +C04360 InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 C27H24O18 0 Marvin 26.1 7 2026-09-18 +C04360 InChIKey LLENXGNWVNSBQG-VFTFQOQOSA-N Marvin 26.1 7 2026-09-18 +C04361 SMILE CC(=O)O[C@H](CO[*])COC([*])=O C6H8O5 0 Marvin 26.1 7 2026-09-18 +C04366 SMILE [O-]C(=O)\C=C\C(\C=C/C([O-])=O)=C\C([O-])=O C9H5O6 -3 Marvin 26.1 7 2026-09-18 +C04366 InChI InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2+,6-5+ C9H5O6 -3 Marvin 26.1 7 2026-09-18 +C04366 InChIKey WKDXBDTUVVLFQV-VFJABLNZSA-K Marvin 26.1 7 2026-09-18 +C04367 SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 +C04367 InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 +C04367 InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 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InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H7,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 +C04377 InChIKey RSUNJXJDNOCURF-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 +C04378 SMILE Nc1ncnc2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C04378 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C04378 InChIKey NVOIXARBSSLBAS-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +C04379 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]33O[C@@H]3C[C@]12C C21H28O3 0 Marvin 26.1 7 2026-09-18 +C04379 InChI InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 +C04379 InChIKey FFMULFMLARAIRH-OUZKAEIWSA-N Marvin 26.1 7 2026-09-18 +C04382 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +C04382 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-39-44(36,37)38)16(43-17-9(26-2)13(33)10(30)6(3-29)41-17)18(40-5)42-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 +C04382 InChIKey SEGYNYCECWFUID-HZYVHMACSA-O Marvin 26.1 7 2026-09-18 +C04385 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@@H]1O C24H21O11 -1 Marvin 26.1 7 2026-09-18 +C04385 InChI InChI=1S/C24H22O11/c25-16(26)10-17(27)32-11-15-19(29)20(30)21(31)24(34-15)35-23-18(28)13-8-4-5-9-14(13)33-22(23)12-6-2-1-3-7-12/h1-9,15,19-21,24,29-31H,10-11H2,(H,25,26)/p-1/t15-,19-,20+,21-,24+/m1/s1 C24H21O11 -1 Marvin 26.1 7 2026-09-18 +C04385 InChIKey OHNRTHKUHQUYJX-XWXRQGFWSA-M Marvin 26.1 7 2026-09-18 +C04386 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](NC([*])=O)C(=O)N[*] C20H36N2O4 0 Marvin 26.1 7 2026-09-18 +C04387 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C04390 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +C04390 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +C04390 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +C04391 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C04392 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(O)nc(O)nc23)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C20H22N8O23P4 -4 Marvin 26.1 7 2026-09-18 +C04392 InChI InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N8O23P4 -4 Marvin 26.1 7 2026-09-18 +C04392 InChIKey PNTZPNDMKHCLNV-MHARETSRSA-J Marvin 26.1 7 2026-09-18 +C04397 SMILE O[C@H]1CCN([C@@H]1C(=O)N[*])C([*])=O C6H8N2O3 0 Marvin 26.1 7 2026-09-18 +C04398 SMILE O[C@@H]1C[C@H](N(C1)C([*])=O)C(=O)N[*] C6H8N2O3 0 Marvin 26.1 7 2026-09-18 +C04399 SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-18 +C04399 InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-18 +C04399 InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +C04403 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 +C04403 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 +C04403 InChIKey IGWCSVFNNDSUBK-AHBBERBXSA-M Marvin 26.1 7 2026-09-18 +C04404 SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 +C04404 InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-18 +C04404 InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-18 +C04405 SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C04405 InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C04405 InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-18 +C04409 SMILE [NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +C04409 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +C04409 InChIKey KACPVQQHDVBVFC-OIFXTYEKSA-M Marvin 26.1 7 2026-09-18 +C04411 SMILE CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +C04411 InChI InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 +C04411 InChIKey RNQHMTFBUSSBJQ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +C04415 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +C04415 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +C04415 InChIKey LJFYQZQUAULRDF-FDGSXQGBSA-M Marvin 26.1 7 2026-09-18 +C04416 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 +C04416 InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +C04416 InChIKey KKCUYJKFHVZXJO-AWKCEKCTSA-N Marvin 26.1 7 2026-09-18 +C04418 SMILE CC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C20H17I2N2O5 -3 Marvin 26.1 7 2026-09-18 +C04418 InChI InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/p-3/t16-,17-/m0/s1 C20H17I2N2O5 -3 Marvin 26.1 7 2026-09-18 +C04418 InChIKey DWIHCEZUWCRUES-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 +C04419 SMILE [O-]C(=O)N1C2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])C2NC1=O C18H26N5O6S -1 Marvin 26.1 7 2026-09-18 +C04420 SMILE OC[C@H]1O[C@@]2(CO)OC[C@]3(O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2[C@@H]1O C12H20O10 0 Marvin 26.1 7 2026-09-18 +C04420 InChI InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-18 +C04420 InChIKey KSRQDWNGXKYIDO-IYDDCBTQSA-N Marvin 26.1 7 2026-09-18 +C04421 SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 +C04421 InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 +C04421 InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C04422 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 C11H14N5O5 0 Marvin 26.1 7 2026-09-18 +C04423 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N)n1cnc2c(O)ncnc12 C21H24N6O15P2 -2 Marvin 26.1 7 2026-09-18 +C04423 InChI InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H24N6O15P2 -2 Marvin 26.1 7 2026-09-18 +C04423 InChIKey DGVSIBCCYUVRNA-NNYOXOHSSA-L Marvin 26.1 7 2026-09-18 +C04424 SMILE CC(C)C(=O)SCCC(S)CCCCC(O)=N C12H23NO2S2 0 Marvin 26.1 7 2026-09-18 +C04424 InChI InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14) C12H23NO2S2 0 Marvin 26.1 7 2026-09-18 +C04424 InChIKey UEFURMXXHJCLJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04425 SMILE C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 +C04425 InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 +C04425 InChIKey UOKVQQMBGVMXPU-CJPDYEHRSA-O Marvin 26.1 7 2026-09-18 +C04426 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 +C04426 InChI InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-5/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 +C04426 InChIKey ITVFJXYJMFKBES-ACMLXWNCSA-I Marvin 26.1 7 2026-09-18 +C04427 SMILE CC([O-])=N[C@@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C04427 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C04427 InChIKey DZOGQXKQLXAPND-GWOJABOKSA-I Marvin 26.1 7 2026-09-18 +C04428 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C20H34NO16 -1 Marvin 26.1 7 2026-09-18 +C04428 InChI InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/p-1/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18-,19+,20-/m1/s1 C20H34NO16 -1 Marvin 26.1 7 2026-09-18 +C04428 InChIKey DOTQRWNRHKNWIL-MOBJFDSMSA-M Marvin 26.1 7 2026-09-18 +C04431 SMILE [O-]C(=O)\C=C1\OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +C04431 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3+ C6H3O4 -1 Marvin 26.1 7 2026-09-18 +C04431 InChIKey AYFXPGXAZMFWNH-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +C04433 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 +C04433 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 +C04433 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +C04434 SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +C04434 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 +C04434 InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-18 +C04435 SMILE CC(C)C(=C)C\C=C(\C)C=O C10H16O 0 Marvin 26.1 7 2026-09-18 +C04435 InChI InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5- C10H16O 0 Marvin 26.1 7 2026-09-18 +C04435 InChIKey KDMDLRXLBMMBSU-UITAMQMPSA-N Marvin 26.1 7 2026-09-18 +C04437 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c[nH+]c(CC([O-])=O)c1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-18 +C04437 InChI InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-2/t6-,8-,9-,10-/m1/s1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-18 +C04437 InChIKey RDQUQBHPMYFYMX-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 +C04438 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +C04441 SMILE [NH3+][C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C([O-])=O C11H16N5O4 1 Marvin 26.1 7 2026-09-18 +C04442 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C04442 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C04442 InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 +C04443 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C04443 InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C04443 InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04444 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 +C04444 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 +C04444 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04445 SMILE [O-]C(=O)C1=NCCSC1 C5H6NO2S -1 Marvin 26.1 7 2026-09-18 +C04445 InChI InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2S -1 Marvin 26.1 7 2026-09-18 +C04445 InChIKey HRXJCQXGAHSUJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04446 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +C04446 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +C04446 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C04447 SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C04447 InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C04447 InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04448 SMILE OCC1=C(N2C(SC1)[C@]([*])(NC([*])=O)C2=O)C([O-])=O C9H7N2O5S -1 Marvin 26.1 7 2026-09-18 +C04451 SMILE O\C(=C/C(=C/C([O-])=O)/C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +C04451 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1- C7H3O7 -3 Marvin 26.1 7 2026-09-18 +C04451 InChIKey QWLUKZXOQAQUFQ-QEFWFIIXSA-K Marvin 26.1 7 2026-09-18 +C04452 SMILE OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C12H15NO8 0 Marvin 26.1 7 2026-09-18 +C04452 InChI InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1 C12H15NO8 0 Marvin 26.1 7 2026-09-18 +C04452 InChIKey IFBHRQDFSNCLOZ-YBXAARCKSA-N Marvin 26.1 7 2026-09-18 +C04453 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +C04453 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +C04453 InChIKey OWKGVPXWOHLTSL-LIUJFMQASA-N Marvin 26.1 7 2026-09-18 +C04454 SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C9H15N4O9P -2 Marvin 26.1 7 2026-09-18 +C04454 InChI InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1 C9H15N4O9P -2 Marvin 26.1 7 2026-09-18 +C04454 InChIKey RQRINYISXYAZKL-RPDRRWSUSA-L Marvin 26.1 7 2026-09-18 +C04456 SMILE OC(CC([O-])=O)C(O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C04456 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C04456 InChIKey OLUPOJQIFXQXIT-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C04458 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 +C04458 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 +C04458 InChIKey CWOLTUKRSULKST-PNUZMXECSA-M Marvin 26.1 7 2026-09-18 +C04461 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H]1OP([O-])([O-])=O C8H12NO12P2 -5 Marvin 26.1 7 2026-09-18 +C04461 InChI InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/p-5/t4-,5-,6-,7-,8-/m1/s1 C8H12NO12P2 -5 Marvin 26.1 7 2026-09-18 +C04461 InChIKey WBYIPZVSBSKNQR-FMDGEEDCSA-I Marvin 26.1 7 2026-09-18 +C04462 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-18 +C04462 InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-18 +C04462 InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-18 +C04465 SMILE CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C76H142O15 0 Marvin 26.1 7 2026-09-18 +C04465 InChI InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 C76H142O15 0 Marvin 26.1 7 2026-09-18 +C04465 InChIKey VTTNQXWXPJHFRB-DJPNOUAQSA-N Marvin 26.1 7 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[NH3+]CCOP([O-])(=O)OC[C@H](O)CO[*] C5H13NO6P 0 Marvin 26.1 7 2026-09-18 +C04477 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C04477 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C04477 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-18 +C04478 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-18 +C04478 InChI InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-18 +C04478 InChIKey RTNBXJBOAIDPME-SHUUEZRQSA-K Marvin 26.1 7 2026-09-18 +C04479 SMILE O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 +C04479 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C9H8O6 -2 Marvin 26.1 7 2026-09-18 +C04479 InChIKey RFENOVFRMPRRJI-AFCKVHGPSA-L Marvin 26.1 7 2026-09-18 +C04480 SMILE O\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C04480 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1-,5-4- C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C04480 InChIKey QTJJMXJJLLAWNP-OIFXTYEKSA-L Marvin 26.1 7 2026-09-18 +C04482 SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C14H26N2O11P 1 Marvin 26.1 7 2026-09-18 +C04483 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C04483 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C04483 InChIKey KXGVEGMKQFWNSR-LLQZFEROSA-M Marvin 26.1 7 2026-09-18 +C04484 SMILE O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C04484 InChI InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C04484 InChIKey YOMOLPRSDGXHCY-CLLRDSTBSA-L Marvin 26.1 7 2026-09-18 +C04485 SMILE CC(=O)OCCC#Cc1ccc(s1)-c1cccs1 C14H12O2S2 0 Marvin 26.1 7 2026-09-18 +C04485 InChI InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 C14H12O2S2 0 Marvin 26.1 7 2026-09-18 +C04485 InChIKey KHPAKGUGOFYJNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04486 SMILE OCCC#Cc1ccc(s1)-c1cccs1 C12H10OS2 0 Marvin 26.1 7 2026-09-18 +C04486 InChI InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 C12H10OS2 0 Marvin 26.1 7 2026-09-18 +C04486 InChIKey ASKPCVROMAYWEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04487 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C13H24N3O8 1 Marvin 26.1 7 2026-09-18 +C04488 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 +C04488 InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 +C04488 InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-18 +C04489 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 +C04489 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 +C04489 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +C04491 SMILE [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30ClO15 -1 Marvin 26.1 7 2026-09-18 +C04491 InChI InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/p-1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1 C27H30ClO15 -1 Marvin 26.1 7 2026-09-18 +C04491 InChIKey ADZHXBNWNZIHIX-XYGAWYNKSA-M Marvin 26.1 7 2026-09-18 +C04494 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 +C04494 InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 +C04494 InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-18 +C04498 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 +C04498 InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C14H21N4O2 1 Marvin 26.1 7 2026-09-18 +C04498 InChIKey AKIHYQWCLCDMMI-VMPITWQZSA-O Marvin 26.1 7 2026-09-18 +C04501 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C04501 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C04501 InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 +C04502 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +C04503 SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 +C04503 InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 +C04503 InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04504 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C8H15N2O4 1 Marvin 26.1 7 2026-09-18 +C04507 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +C04507 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +C04507 InChIKey WADQQVAMGZIDFQ-IKGTUSEWSA-L Marvin 26.1 7 2026-09-18 +C04509 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +C04509 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +C04509 InChIKey FSCYHDCTHRVSKN-UNOAJODNSA-K Marvin 26.1 7 2026-09-18 +C04512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C04514 SMILE O[C@H]1C=Cc2ccccc2[C@@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-18 +C04514 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +C04514 InChIKey QPUHWUSUBHNZCG-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 +C04515 SMILE O[C@@H]([*])CC(=O)SCCNC([*])=O C6H9NO3S 0 Marvin 26.1 7 2026-09-18 +C04516 SMILE O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C34H28O22 0 Marvin 26.1 7 2026-09-18 +C04516 InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 C34H28O22 0 Marvin 26.1 7 2026-09-18 +C04516 InChIKey RATQVALKDAUZBW-XPMKZLBQSA-N Marvin 26.1 7 2026-09-18 +C04517 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C10H21NO6P 0 Marvin 26.1 7 2026-09-18 +C04518 SMILE C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C04518 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C04518 InChIKey MASCESDECGBIBB-HNXXTFFGSA-N Marvin 26.1 7 2026-09-18 +C04520 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C04520 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C04520 InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-F Marvin 26.1 7 2026-09-18 +C04521 SMILE CC([O-])=N[C@H]1[C@H]2O[C@](C[C@@H]1O)(OC2C(O)CO)C([O-])=O C11H15NO8 -2 Marvin 26.1 7 2026-09-18 +C04521 InChI InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-2/t5-,6?,7+,8?,9+,11-/m0/s1 C11H15NO8 -2 Marvin 26.1 7 2026-09-18 +C04521 InChIKey NCMJSVDTRDLWJE-GSQQXRCOSA-L Marvin 26.1 7 2026-09-18 +C04522 SMILE [O-]C(=O)CC1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C04522 InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C04522 InChIKey WGZZDRVKIXVYEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04524 SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 +C04524 InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 +C04524 InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04525 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +C04525 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +C04525 InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-18 +C04526 SMILE C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 +C04526 InChI InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1 C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 +C04526 InChIKey IVYIIYNMXYWZJH-SPEROGKNSA-O Marvin 26.1 7 2026-09-18 +C04527 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +C04527 InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +C04527 InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04529 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CCC([O-])=O)C([O-])=O C17H27O7 -3 Marvin 26.1 7 2026-09-18 +C04529 InChI InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 C17H27O7 -3 Marvin 26.1 7 2026-09-18 +C04529 InChIKey QFOFNCNFUGQWTO-DYVFJYSZSA-K Marvin 26.1 7 2026-09-18 +C04530 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-18 +C04530 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24?,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +C04530 InChIKey UVNXFLZMQCAWCP-TURWDIKPSA-N Marvin 26.1 7 2026-09-18 +C04534 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C04534 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C04534 InChIKey ITPHOIFCAFNCLL-QRZGKKJRSA-L Marvin 26.1 7 2026-09-18 +C04535 SMILE CC(C)C(=O)\C=C\C=C(/O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C04535 InChI InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3+,8-5- C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C04535 InChIKey OEUMAONYVQQDBW-LHOHZTISSA-M Marvin 26.1 7 2026-09-18 +C04536 SMILE [Mg++].COC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 +C04536 InChI InChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41);/q;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 +C04536 InChIKey CIGZGPHQVCZXPO-NCCDZXNNSA-M Marvin 26.1 7 2026-09-18 +C04540 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C([O-])C[C@H]([NH3+])C([O-])=O C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 +C04540 InChI InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/p-2/t5-,6+,8+,9+,10+,11+/m0/s1 C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 +C04540 InChIKey YTTRPBWEMMPYSW-HRRFRDKFSA-L Marvin 26.1 7 2026-09-18 +C04541 SMILE COC(=O)[C@@H]([NH3+])CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O C18H21N4O6 1 Marvin 26.1 7 2026-09-18 +C04541 InChI InChI=1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/p+1/t17-/m0/s1 C18H21N4O6 1 Marvin 26.1 7 2026-09-18 +C04541 InChIKey KFMQXGKSRXQOOG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +C04542 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C13H24N3O8 1 Marvin 26.1 7 2026-09-18 +C04543 SMILE CCCCS(=N)(=O)CCC([NH3+])C([O-])=O C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 +C04543 InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 +C04543 InChIKey KJQFBVYMGADDTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04544 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCCC([O-])=O)C([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +C04544 InChI InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +C04544 InChIKey HKBNQXMLSMKLJV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C04546 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-18 +C04546 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-18 +C04546 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 +C04547 SMILE COc1cc(\C=C\c2ccc(O)c(OC)c2)ccc1O C16H16O4 0 Marvin 26.1 7 2026-09-18 +C04547 InChI InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ C16H16O4 0 Marvin 26.1 7 2026-09-18 +C04547 InChIKey KQPXJFAYGYIGRU-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +C04548 SMILE C[NH2+]CC(O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C04548 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C04548 InChIKey YRCWQPVGYLYSOX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C04549 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +C04552 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(O)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +C04552 InChI InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +C04552 InChIKey BYWLLSQTJBXAPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04553 SMILE [O-]C(=O)CC1OC(=O)C=C1C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C04553 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +C04553 InChIKey QPUXSMUBBURPLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04554 SMILE C[C@H](CCCC(C)C([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-18 +C04554 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17?,18+,19-,20?,21?,22?,23-,24?,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-18 +C04554 InChIKey ITZYGDKGRKKBSN-SQZYAAIWSA-M Marvin 26.1 7 2026-09-18 +C04555 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 +C04555 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 +C04555 InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-18 +C04556 SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 +C04556 InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 +C04556 InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04558 SMILE CC1=CC(=O)OC1CC([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04558 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04558 InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04559 SMILE CC1(CC([O-])=O)OC(=O)C=C1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04559 InChI InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04559 InChIKey FIKLRROSHXQNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04561 SMILE C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-18 +C04561 InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C12H16O3 0 Marvin 26.1 7 2026-09-18 +C04561 InChIKey VDARBCCMTDKLBW-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +C04562 SMILE C[C@H](O)[C@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-18 +C04562 InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10-/m0/s1 C12H16O3 0 Marvin 26.1 7 2026-09-18 +C04562 InChIKey VDARBCCMTDKLBW-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 +C04563 SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C04563 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C04563 InChIKey CTPQAXVNYGZUAJ-XCMZKKERSA-D Marvin 26.1 7 2026-09-18 +C04564 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C04565 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C04572 SMILE CN(O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C12H17N4O8S -3 Marvin 26.1 7 2026-09-18 +C04572 InChI InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-3/t6-,7-/m0/s1 C12H17N4O8S -3 Marvin 26.1 7 2026-09-18 +C04572 InChIKey RITFSVQFPRZDHQ-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C04573 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C04573 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C04573 InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-18 +C04574 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +C04574 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +C04574 InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-18 +C04575 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +C04575 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +C04575 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +C04576 SMILE 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C21H19O10 -1 Marvin 26.1 7 2026-09-18 +C04608 InChI InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 +C04608 InChIKey KMOUJOKENFFTPU-QNDFHXLGSA-M Marvin 26.1 7 2026-09-18 +C04611 SMILE O[C@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C21H27NO11 0 Marvin 26.1 7 2026-09-18 +C04611 InChI InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15+,16-,17+,18+,19-,20+,21-/m0/s1 C21H27NO11 0 Marvin 26.1 7 2026-09-18 +C04611 InChIKey RBVNENAKUTUHCM-WLTDUWBPSA-N Marvin 26.1 7 2026-09-18 +C04613 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C04613 InChI 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CCCCC[C@@H](O)CC(=O)S[*] C8H15O2S 0 Marvin 26.1 7 2026-09-18 +C04621 SMILE [O-]C(=N)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +C04621 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6+ C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +C04621 InChIKey LYAHJFZLDZDIOH-SOFGYWHQSA-M Marvin 26.1 7 2026-09-18 +C04622 SMILE [O-]C(=N)C(=C/c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +C04622 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6- C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +C04622 InChIKey LYAHJFZLDZDIOH-VURMDHGXSA-M Marvin 26.1 7 2026-09-18 +C04623 SMILE Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl C14H9Cl5 0 Marvin 26.1 7 2026-09-18 +C04623 InChI InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H C14H9Cl5 0 Marvin 26.1 7 2026-09-18 +C04623 InChIKey YVGGHNCTFXOJCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04625 SMILE [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +C04625 InChI InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +C04625 InChIKey RNYNGUYSDYOCLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04627 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 +C04628 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 +C04628 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 +C04628 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-18 +C04630 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +C04630 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +C04630 InChIKey FUUMLYWEEZBCQR-UINYWEPJSA-K Marvin 26.1 7 2026-09-18 +C04631 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +C04631 InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +C04631 InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-18 +C04632 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C04633 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)S[*] C16H31O2S 0 Marvin 26.1 7 2026-09-18 +C04634 SMILE OC1C=CC=CC1(O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04634 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C04634 InChIKey PUCYIVFXTPWJDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04635 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C7H15NO6P 0 Marvin 26.1 7 2026-09-18 +C04636 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H49NO8P 0 Marvin 26.1 7 2026-09-18 +C04637 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +C04638 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-18 +C04638 InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-18 +C04638 InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-18 +C04639 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1CCC(O)=NC1=O C9H13N2O9P -2 Marvin 26.1 7 2026-09-18 +C04639 InChI InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C9H13N2O9P -2 Marvin 26.1 7 2026-09-18 +C04639 InChIKey NBWDKGJHOHJBRJ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +C04640 SMILE O[C@H]1[C@@H](O)[C@H](NC(=N)CN=C[O-])O[C@@H]1COP([O-])([O-])=O C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 +C04640 InChI InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 +C04640 InChIKey PMCOGCVKOAOZQM-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +C04641 SMILE OCC(COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +C04641 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4?,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +C04641 InChIKey PLJAVYDLNJODGD-KJUJXXMOSA-L Marvin 26.1 7 2026-09-18 +C04642 SMILE O\C(=C\C=C(\CC([O-])=O)C=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C04642 InChI InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C04642 InChIKey NLXIEJRQAIHYPN-SOSXVSKCSA-L Marvin 26.1 7 2026-09-18 +C04643 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H37O5 -1 Marvin 26.1 7 2026-09-18 +C04643 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 +C04643 InChIKey RHCPKKNRWFXMAT-RRWYKFPJSA-M Marvin 26.1 7 2026-09-18 +C04644 SMILE CC(CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C04644 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C04644 InChIKey SBYLHTNKEWSLBA-CPRJDYHCSA-I Marvin 26.1 7 2026-09-18 +C04645 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -1 Marvin 26.1 7 2026-09-18 +C04646 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-18 +C04646 InChI InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-18 +C04646 InChIKey ZKRFOXLVOKTUTA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +C04648 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10 0 Marvin 26.1 7 2026-09-18 +C04650 SMILE CP([O-])(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-18 +C04650 InChI InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1 C5H11NO4P -1 Marvin 26.1 7 2026-09-18 +C04650 InChIKey IAJOBQBIJHVGMQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C04652 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 +C04652 InChI InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 +C04652 InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-18 +C04654 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C04654 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C04654 InChIKey VXPBDCBTMSKCKZ-XQHNHVHJSA-M Marvin 26.1 7 2026-09-18 +C04655 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C16H25O7 -3 Marvin 26.1 7 2026-09-18 +C04655 InChI 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InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1 C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-18 +C04660 InChIKey PVNBAUCASRIGKP-AWMQQPGVSA-M Marvin 26.1 7 2026-09-18 +C04661 SMILE C[C@@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C04661 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C04661 InChIKey BHQCQFFYRZLCQQ-IDIMTOGTSA-M Marvin 26.1 7 2026-09-18 +C04662 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +C04663 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N C9H14N4O5 0 Marvin 26.1 7 2026-09-18 +C04663 InChI InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 C9H14N4O5 0 Marvin 26.1 7 2026-09-18 +C04663 InChIKey RTRQQBHATOEIAF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +C04665 SMILE [CH3].[Co++].CC(CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 +C04665 InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28?,32-,33-,34-,35+,39-,50-,51-,54?,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 +C04665 InChIKey VPKSATWUTVJDMY-WJVMIFTRSA-K Marvin 26.1 7 2026-09-18 +C04666 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 +C04666 InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 +C04666 InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-18 +C04670 SMILE O[C@H]1CC[C@@H](CC1=O)C([O-])=O C7H9O4 -1 Marvin 26.1 7 2026-09-18 +C04670 InChI InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H9O4 -1 Marvin 26.1 7 2026-09-18 +C04670 InChIKey BYPXGAVDTZXOLE-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +C04671 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C04671 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C04671 InChIKey CUJMXIQZWPZMNQ-XYYGWQPLSA-M Marvin 26.1 7 2026-09-18 +C04672 SMILE CC\C=C/C[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C04672 InChI InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C04672 InChIKey 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CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C04675 InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C04675 InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-18 +C04676 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C04676 InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C17H27NO14 -1 Marvin 26.1 7 2026-09-18 +C04684 SMILE [O-]C(Cc1ccccc1)=NCP([O-])(=O)Oc1cccc(c1)C([O-])=O C16H13NO6P -3 Marvin 26.1 7 2026-09-18 +C04684 InChI InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/p-3 C16H13NO6P -3 Marvin 26.1 7 2026-09-18 +C04684 InChIKey PQNMYMXNEUQFAJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C04685 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)C1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04685 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18?/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04685 InChIKey BGKHCLZFGPIKKU-BGEXMHJYSA-M Marvin 26.1 7 2026-09-18 +C04686 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04686 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04686 InChIKey PUIBPGHAXSCVRF-QHFGJBOXSA-M Marvin 26.1 7 2026-09-18 +C04687 SMILE O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-18 +C04687 InChI InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1 C7H11O4 -1 Marvin 26.1 7 2026-09-18 +C04687 InChIKey PTPROPUVXIZJPL-HCWXCVPCSA-M Marvin 26.1 7 2026-09-18 +C04688 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)S[*] C14H27O2S 0 Marvin 26.1 7 2026-09-18 +C04690 SMILE C\C([O-])=N\C=C(\C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-18 +C04690 InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3/b5-2- C8H8NO6 -3 Marvin 26.1 7 2026-09-18 +C04690 InChIKey BHXUWJPOOLFBAP-DJWKRKHSSA-K Marvin 26.1 7 2026-09-18 +C04691 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 +C04691 InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 +C04691 InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-18 +C04692 SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C([O-])=O C12H18N5O4 1 Marvin 26.1 7 2026-09-18 +C04695 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C22H29NO12 0 Marvin 26.1 7 2026-09-18 +C04695 InChI InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-17(30)15(28)20(16(29)18(21)31)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17-,18+,19-,20-,21+,22+/m1/s1 C22H29NO12 0 Marvin 26.1 7 2026-09-18 +C04695 InChIKey ZBIDXXVRKIWIKP-DULXVFQLSA-N Marvin 26.1 7 2026-09-18 +C04698 SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-18 +C04698 InChI InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1 C13H24O10 0 Marvin 26.1 7 2026-09-18 +C04698 InChIKey ZUPSABSQBFCIOU-IBVRSMRASA-N Marvin 26.1 7 2026-09-18 +C04700 SMILE CC(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +C04700 InChI InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-8/t14-,15?,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +C04700 InChIKey RLNOPSGEZLGFAH-OCMBHFTRSA-F Marvin 26.1 7 2026-09-18 +C04702 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 +C04702 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 +C04702 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-18 +C04703 SMILE OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +C04703 InChI InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +C04703 InChIKey VFHNNRXYOUPLDR-XIBIAKPJSA-L Marvin 26.1 7 2026-09-18 +C04706 SMILE [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +C04706 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +C04706 InChIKey ADSGHWJRPOXXTD-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +C04707 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C04707 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C04707 InChIKey YRTJDWROBKPZNV-KMXMBPPJSA-M Marvin 26.1 7 2026-09-18 +C04708 SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 +C04709 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP([O-])([O-])=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-18 +C04709 InChI InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-18 +C04709 InChIKey GAODGIPKEKRVEC-MLIDHZNVSA-M Marvin 26.1 7 2026-09-18 +C04711 SMILE CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 +C04711 InChI InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 +C04711 InChIKey PNRXZPUOVXRYEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04712 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC(=O)C([O-])=O)C2=O)C([O-])=O C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 +C04712 InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 +C04712 InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 +C04713 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 +C04713 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 +C04713 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-18 +C04714 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC(COC([*])=O)COC([*])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +C04715 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@](C)(CO)O1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +C04715 InChI InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +C04715 InChIKey NELZMZLNTYWIPD-MLBSDYKWSA-N Marvin 26.1 7 2026-09-18 +C04717 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C04717 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C04717 InChIKey JDSRHVWSAMTSSN-IRQZEAMPSA-M Marvin 26.1 7 2026-09-18 +C04718 SMILE CC1(C)OC2(C)CCC1CC(=O)O2 C10H16O3 0 Marvin 26.1 7 2026-09-18 +C04718 InChI InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-18 +C04718 InChIKey KAUZXNDCPVMFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04719 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O C20H18O9 0 Marvin 26.1 7 2026-09-18 +C04719 InChI InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C20H18O9 0 Marvin 26.1 7 2026-09-18 +C04719 InChIKey LPUCQUKLBVSNAF-UJXPUUNTSA-N Marvin 26.1 7 2026-09-18 +C04720 SMILE COc1ccc2N(O)C(=O)C(O)Oc2c1 C9H9NO5 0 Marvin 26.1 7 2026-09-18 +C04720 InChI InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 C9H9NO5 0 Marvin 26.1 7 2026-09-18 +C04720 InChIKey GDNZNIJPBQATCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04721 SMILE C[C@@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +C04721 InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17+,18-,19+,20-,21-,22-,25-,26+/m0/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +C04721 InChIKey WVULKSPCQVQLCU-ZGFCPQMKSA-L Marvin 26.1 7 2026-09-18 +C04722 SMILE C[C@H](CCCC(C)C([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 +C04722 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19?,20?,21?,22-,23+,24?,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 +C04722 InChIKey CNWPIIOQKZNXBB-SQZFNYHNSA-M Marvin 26.1 7 2026-09-18 +C04724 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +C04724 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +C04724 InChIKey PWFHKWYTYWTQSK-VQWRVLIDSA-L Marvin 26.1 7 2026-09-18 +C04726 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C04727 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 +C04729 SMILE [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +C04729 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 +C04729 InChIKey ADSGHWJRPOXXTD-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +C04730 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 +C04731 SMILE C[N+]1([O-])CCC(=CC1)c1ccccc1 C12H15NO 0 Marvin 26.1 7 2026-09-18 +C04731 InChI InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 C12H15NO 0 Marvin 26.1 7 2026-09-18 +C04731 InChIKey FZVSMNOAJGWONA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04732 SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO C9H16N4O6 0 Marvin 26.1 7 2026-09-18 +C04732 InChI InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C9H16N4O6 0 Marvin 26.1 7 2026-09-18 +C04732 InChIKey XKQZIXVJVUPORE-RPDRRWSUSA-N Marvin 26.1 7 2026-09-18 +C04733 SMILE O[C@@H]1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +C04733 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +C04733 InChIKey LLVVMXFNKAHVEZ-JDRPKTLISA-L Marvin 26.1 7 2026-09-18 +C04734 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 +C04734 InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 +C04734 InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +C04735 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C04736 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C04737 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C37H66NO18 0 Marvin 26.1 7 2026-09-18 +C04738 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 +C04738 InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 +C04738 InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-18 +C04739 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 +C04739 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 +C04739 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-18 +C04740 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 +C04741 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C04741 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C04741 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-M Marvin 26.1 7 2026-09-18 +C04742 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +C04742 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +C04742 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 +C04744 SMILE CN(C=O)C1=C(N)NC(=[NH2+])N=C1[O-] C6H9N5O2 0 Marvin 26.1 7 2026-09-18 +C04744 InChI InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) C6H9N5O2 0 Marvin 26.1 7 2026-09-18 +C04744 InChIKey CGWDNAFNQOBSCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04746 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 +C04746 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 +C04746 InChIKey FXBZYWGMTFSORP-QPCSTCLVSA-M Marvin 26.1 7 2026-09-18 +C04750 SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +C04751 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 +C04751 InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 +C04751 InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-18 +C04752 SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 +C04752 InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 +C04752 InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C04755 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C14H24NO14P -1 Marvin 26.1 7 2026-09-18 +C04756 SMILE [NH3+]CCOP([O-])(=O)OCC(CO\C=C/[*])OC([*])=O C8H14NO7P 0 Marvin 26.1 7 2026-09-18 +C04758 SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C04758 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C04758 InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-18 +C04759 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34N3O13 1 Marvin 26.1 7 2026-09-18 +C04760 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C04760 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29?,30?,31?,32-,33-,34+,36?,38-,39-,40?,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C04760 InChIKey MNYDLIUNNOCPHG-LLKMTTQRSA-I Marvin 26.1 7 2026-09-18 +C04763 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C04767 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 +C04767 InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 +C04767 InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-18 +C04768 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 +C04771 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +C04771 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +C04771 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C04773 SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C04773 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C04773 InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C04775 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H31O16 0 Marvin 26.1 7 2026-09-18 +C04776 SMILE CC(=O)N[C@H]1[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C18H29N3O13 0 Marvin 26.1 7 2026-09-18 +C04778 SMILE Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 +C04778 InChI InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 +C04778 InChIKey ZMRGXEJKZPRBPJ-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 +C04780 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C04780 InChI InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C04780 InChIKey BZXZFDKIRZBJEP-JMTMCXQRSA-M Marvin 26.1 7 2026-09-18 +C04783 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C04783 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C04783 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-18 +C04785 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C04785 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C04785 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 +C04787 SMILE [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40ClO20 -1 Marvin 26.1 7 2026-09-18 +C04787 InChI InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/p-1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1 C33H40ClO20 -1 Marvin 26.1 7 2026-09-18 +C04787 InChIKey YBNGEAZRGBGUSJ-MWHWZGIKSA-M Marvin 26.1 7 2026-09-18 +C04789 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C14H24NO14P -1 Marvin 26.1 7 2026-09-18 +C04791 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 +C04792 SMILE CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9P 0 Marvin 26.1 7 2026-09-18 +C04793 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-18 +C04793 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-18 +C04793 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-18 +C04794 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +C04794 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +C04794 InChIKey DLGJWSVWTWEWBJ-UCFDOFRFSA-L Marvin 26.1 7 2026-09-18 +C04796 SMILE [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +C04796 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +C04796 InChIKey FNEGJFDTWWXQES-QTWONPPNSA-M Marvin 26.1 7 2026-09-18 +C04797 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +C04797 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +C04797 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-18 +C04798 SMILE NC1=C(Cl)C(=O)N(N=C1)c1cccc(O)c1O C10H8ClN3O3 0 Marvin 26.1 7 2026-09-18 +C04798 InChI InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2 C10H8ClN3O3 0 Marvin 26.1 7 2026-09-18 +C04798 InChIKey NGWWIKMKDDRAOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C04800 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C41H61N3O34 -2 Marvin 26.1 7 2026-09-18 +C04801 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 +C04804 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 +C04804 InChI InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-10/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 +C04804 InChIKey GTTWNLXGSDZECO-HOZNVNQUSA-D Marvin 26.1 7 2026-09-18 +C04805 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +C04805 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +C04805 InChIKey KGIJOOYOSFUGPC-JGKLHWIESA-M Marvin 26.1 7 2026-09-18 +C04806 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CCC2C3CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc4C3CCC12C C32H43NO13 -2 Marvin 26.1 7 2026-09-18 +C04806 InChI InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-2/t17?,18?,19?,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32?/m1/s1 C32H43NO13 -2 Marvin 26.1 7 2026-09-18 +C04806 InChIKey BHYDXVJSMVVTCR-NQRZIZCBSA-L Marvin 26.1 7 2026-09-18 +C04807 SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 +C04807 InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 +C04807 InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C04808 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +C04808 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +C04808 InChIKey PTVYOHQZLXNCIG-IXAGMXAFSA-L Marvin 26.1 7 2026-09-18 +C04811 SMILE Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[NH+]=C([O-])CCC([O-])=N C12H17N5O9P -3 Marvin 26.1 7 2026-09-18 +C04811 InChI InChI=1S/C12H20N5O9P/c13-6(18)1-2-7(19)16-11-10(14)17(4-15-11)12-9(21)8(20)5(26-12)3-25-27(22,23)24/h4-5,8-9,12,20-21H,1-3,14H2,(H2,13,18)(H,16,19)(H2,22,23,24)/p-3/t5-,8-,9-,12-/m1/s1 C12H17N5O9P -3 Marvin 26.1 7 2026-09-18 +C04811 InChIKey VDSCQGGPSPZSLA-JJNLEZRASA-K Marvin 26.1 7 2026-09-18 +C04812 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 +C04812 InChI InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1 C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 +C04812 InChIKey RCHWKUFHKPKXKQ-UZAAGFTCSA-N Marvin 26.1 7 2026-09-18 +C04814 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 +C04814 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +C04814 InChIKey DWEXIFLNCXYYAA-IIEBKBIYSA-N Marvin 26.1 7 2026-09-18 +C04815 SMILE OC[C@H]1CC=C(O)C(=O)[C@@H]1O C7H10O4 0 Marvin 26.1 7 2026-09-18 +C04815 InChI InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m1/s1 C7H10O4 0 Marvin 26.1 7 2026-09-18 +C04815 InChIKey JJEJEUFVVGEVHG-INEUFUBQSA-N Marvin 26.1 7 2026-09-18 +C04817 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34N3O13 1 Marvin 26.1 7 2026-09-18 +C04818 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 +C04819 SMILE CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1OC(C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C42H69N8O22 -5 Marvin 26.1 7 2026-09-18 +C04819 InChI InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/p-5/t16-,17+,18?,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,40?,41-,42-/m0/s1 C42H69N8O22 -5 Marvin 26.1 7 2026-09-18 +C04819 InChIKey UVSCRUWDVRYDQM-JZRPQBGFSA-I Marvin 26.1 7 2026-09-18 +C04822 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04822 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04822 InChIKey QQUFCXFFOZDXLA-GTYUHVKWSA-M Marvin 26.1 7 2026-09-18 +C04823 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 +C04823 InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 +C04823 InChIKey NAQGHJTUZRHGAC-ZZZDFHIKSA-J Marvin 26.1 7 2026-09-18 +C04824 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-18 +C04824 InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-18 +C04824 InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-18 +C04825 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C21H34N2O17 0 Marvin 26.1 7 2026-09-18 +C04827 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C04830 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C04830 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C04830 InChIKey UUCCUHBMBRNBLG-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 +C04831 SMILE COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 +C04831 InChI InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 +C04831 InChIKey WTGXAWKVZMQEDA-XGHDNVSXSA-N Marvin 26.1 7 2026-09-18 +C04832 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 +C04832 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 +C04832 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-18 +C04834 SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O C16H25O3 -1 Marvin 26.1 7 2026-09-18 +C04834 InChI InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-18 +C04834 InChIKey CZRJNVJQSPMQTQ-XKLQKUTNSA-M Marvin 26.1 7 2026-09-18 +C04835 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C\CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C04835 InChI InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8+/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C04835 InChIKey YCLHGWBUIYKBPM-NBFHXWIWSA-M Marvin 26.1 7 2026-09-18 +C04839 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1OS([O-])(=O)=O C12H19O13S -1 Marvin 26.1 7 2026-09-18 +C04839 InChI InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/p-1/t3-,4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1 C12H19O13S -1 Marvin 26.1 7 2026-09-18 +C04839 InChIKey OGFGYTRGDDWUKC-VFAVGCSDSA-M Marvin 26.1 7 2026-09-18 +C04840 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-18 +C04840 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 +C04840 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-18 +C04843 SMILE CCCCC\C=C/C[C@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C04843 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C04843 InChIKey WPLPEZUSILBTGP-UIKNIFMXSA-M Marvin 26.1 7 2026-09-18 +C04844 SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 +C04844 InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +C04844 InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-18 +C04845 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C39H69N2O18 0 Marvin 26.1 7 2026-09-18 +C04847 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O C20H34NO16 -1 Marvin 26.1 7 2026-09-18 +C04847 InChI InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/p-1/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1 C20H34NO16 -1 Marvin 26.1 7 2026-09-18 +C04847 InChIKey NNISLDGFPWIBDF-LQHNAXJESA-M Marvin 26.1 7 2026-09-18 +C04849 SMILE CCCCC\C=C/CC1O[C@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04849 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18?,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C04849 InChIKey SGTUOBURCVMACZ-NSIHWEAISA-M Marvin 26.1 7 2026-09-18 +C04850 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +C04851 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C04853 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 +C04855 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C20H34NO16 0 Marvin 26.1 7 2026-09-18 +C04856 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +C04856 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 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InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C05052 InChIKey ZAQJHHRNXZUBTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05057 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C05058 SMILE Nc1cccc(O)c1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +C05058 InChI InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +C05058 InChIKey CWLKGDAVCFYWJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05060 SMILE [O]c1ccccc1O C6H5O2 0 Marvin 26.1 7 2026-09-18 +C05060 InChI InChI=1S/C6H5O2/c7-5-3-1-2-4-6(5)8/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-18 +C05060 InChIKey KQFIBEWFMDGKRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05067 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C05071 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1Cl C12H10ClN5O4S -2 Marvin 26.1 7 2026-09-18 +C05071 InChI InChI=1S/C12H11ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H-,14,15,16,17,18,19)/q-1/p-1 C12H10ClN5O4S -2 Marvin 26.1 7 2026-09-18 +C05071 InChIKey LIRIBTOFXYXDFV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05073 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 +C05073 InChI InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 +C05073 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-L Marvin 26.1 7 2026-09-18 +C05076 SMILE CC(C)C1(C)NC(=NC1=O)c1nc2ccccc2cc1C([O-])=O C17H16N3O3 -1 Marvin 26.1 7 2026-09-18 +C05076 InChI InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/p-1 C17H16N3O3 -1 Marvin 26.1 7 2026-09-18 +C05076 InChIKey CABMTIJINOIHOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05079 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C05079 InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C05079 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05080 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 +C05080 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 +C05080 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-18 +C05086 SMILE CCC1N=C([O-])C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C([O-])C(C)N=C([O-])C(CC(C)C)N(C)C(=O)C(N=C([O-])C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 +C05086 InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/p-4/b27-25+ C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 +C05086 InChIKey PMATZTZNYRCHOR-IMVLJIQESA-J Marvin 26.1 7 2026-09-18 +C05100 SMILE CC(CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C05100 InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C05100 InChIKey PHENTZNALBMCQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05103 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +C05103 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +C05103 InChIKey FOUJWBXBKVVHCJ-GXYLSVPFSA-N Marvin 26.1 7 2026-09-18 +C05104 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +C05104 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +C05104 InChIKey PKEPPDGGTSZLBL-WIMCOPAWSA-N Marvin 26.1 7 2026-09-18 +C05107 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-18 +C05107 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 +C05107 InChIKey RUSSPKPUXDSHNC-DDPQNLDTSA-N Marvin 26.1 7 2026-09-18 +C05108 SMILE C[C@H](CCC=C(C)C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 +C05108 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +C05108 InChIKey CHGIKSSZNBCNDW-HFPXORMNSA-N Marvin 26.1 7 2026-09-18 +C05109 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H52O 0 Marvin 26.1 7 2026-09-18 +C05109 InChI InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 +C05109 InChIKey MBZYKEVPFYHDOH-BQNIITSRSA-N Marvin 26.1 7 2026-09-18 +C05110 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 C28H48O 0 Marvin 26.1 7 2026-09-18 +C05110 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +C05110 InChIKey SCEZIHJVTBQOLS-GDNVEGMJSA-N Marvin 26.1 7 2026-09-18 +C05111 SMILE CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +C05111 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +C05111 InChIKey LMYZQUNLYGJIHI-CEYCLBAKSA-N Marvin 26.1 7 2026-09-18 +C05113 SMILE c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 C20H14N4 0 Marvin 26.1 7 2026-09-18 +C05113 InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C20H14N4 0 Marvin 26.1 7 2026-09-18 +C05113 InChIKey RKCAIXNGYQCCAL-CEVVSZFKSA-N Marvin 26.1 7 2026-09-18 +C05116 SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05116 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05116 InChIKey QHHKKMYHDBRONY-RMNRSTNRSA-I Marvin 26.1 7 2026-09-18 +C05117 SMILE CC([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C05117 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C05117 InChIKey CCSDHAPTHIKZLY-RMNRSTNRSA-J Marvin 26.1 7 2026-09-18 +C05118 SMILE CCC(C)C(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 +C05118 InChI InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 +C05118 InChIKey UFNCWFSSEGPJNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05119 SMILE CC(C)CC(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 +C05119 InChI InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 +C05119 InChIKey KMUSXGCRMMQDBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05122 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +C05122 InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,24?,25+,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +C05122 InChIKey WBWWGRHZICKQGZ-IECFWMJSSA-L Marvin 26.1 7 2026-09-18 +C05123 SMILE OCCS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-18 +C05123 InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C2H5O4S -1 Marvin 26.1 7 2026-09-18 +C05123 InChIKey SUMDYPCJJOFFON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05125 SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C05125 InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C05125 InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05126 SMILE COC(=O)\C=C(/C)C(=O)OC C7H10O4 0 Marvin 26.1 7 2026-09-18 +C05126 InChI InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C7H10O4 0 Marvin 26.1 7 2026-09-18 +C05126 InChIKey WQEXBUQDXKPVHR-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +C05127 SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-18 +C05127 InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 +C05127 InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C05130 SMILE O=CCc1cnc[nH]1 C5H6N2O 0 Marvin 26.1 7 2026-09-18 +C05130 InChI InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) C5H6N2O 0 Marvin 26.1 7 2026-09-18 +C05130 InChIKey MQSRGWNVEZRLDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05131 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c(CC([O-])=O)c1 C10H14N2O6 0 Marvin 26.1 7 2026-09-18 +C05131 InChI InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1 C10H14N2O6 0 Marvin 26.1 7 2026-09-18 +C05131 InChIKey AHPWEWASPTZMEK-PEBGCTIMSA-N Marvin 26.1 7 2026-09-18 +C05133 SMILE [O-]C(=O)CC1[NH+]=CN=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +C05133 InChI InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +C05133 InChIKey HSZJBFGOEAJYFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05135 SMILE CC([O-])=NCCc1c[nH+]c[nH]1 C7H11N3O 0 Marvin 26.1 7 2026-09-18 +C05135 InChI InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) C7H11N3O 0 Marvin 26.1 7 2026-09-18 +C05135 InChIKey XJWPISBUKWZALE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05136 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)C[C@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +C05136 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8-,10-,11-,14-,15+/m1/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +C05136 InChIKey SEYXOWCSNBSTSI-PHMHICHTSA-L Marvin 26.1 7 2026-09-18 +C05138 SMILE CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C05138 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C05138 InChIKey JERGUCIJOXJXHF-BZXJGPHVSA-N Marvin 26.1 7 2026-09-18 +C05139 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 +C05139 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C05139 InChIKey QQIVKFZWLZJXJT-DNKQKWOHSA-N Marvin 26.1 7 2026-09-18 +C05140 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05140 InChI InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05140 InChIKey SSBCZTXGVMMZOT-NBBHSKLNSA-N Marvin 26.1 7 2026-09-18 +C05141 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +C05141 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +C05141 InChIKey PROQIPRRNZUXQM-ZXXIGWHRSA-N Marvin 26.1 7 2026-09-18 +C05143 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO7 0 Marvin 26.1 7 2026-09-18 +C05143 InChI InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO7 0 Marvin 26.1 7 2026-09-18 +C05143 InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 +C05145 SMILE CC(C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C05145 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C05145 InChIKey QCHPKSFMDHPSNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05146 SMILE [O-]C1=NC([O-])=[NH+]C1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 +C05146 InChI InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/p-1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 +C05146 InChIKey WJRBRSLFGCUECM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05147 SMILE O[C@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C05147 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C05147 InChIKey BJBUEDPLEOHJGE-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C05148 SMILE COC(CCC(C)C1O[C@]23CC(OC(=O)CC(OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)C(C)O)[C@H]1C)c1cccc(O)c1 C32H48O10 0 Marvin 26.1 7 2026-09-18 +C05148 InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18?,19-,20+,21?,24?,25?,26?,29?,31+,32+/m0/s1 C32H48O10 0 Marvin 26.1 7 2026-09-18 +C05148 InChIKey REAZZDPREXHWNV-FNYQTHNFSA-N Marvin 26.1 7 2026-09-18 +C05149 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2CC(OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O17 0 Marvin 26.1 7 2026-09-18 +C05149 InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37?,38+,43+,46+,47-/m1/s1 C47H68O17 0 Marvin 26.1 7 2026-09-18 +C05149 InChIKey MJQUEDHRCUIRLF-YCVQJEHTSA-N Marvin 26.1 7 2026-09-18 +C05150 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +C05150 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +C05150 InChIKey PEYTUVXFLCCGCC-VCJXGGRGSA-M Marvin 26.1 7 2026-09-18 +C05151 SMILE CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O C36H56O8 0 Marvin 26.1 7 2026-09-18 +C05151 InChI InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 C36H56O8 0 Marvin 26.1 7 2026-09-18 +C05151 InChIKey PHEDXBVPIONUQT-RGYGYFBISA-N Marvin 26.1 7 2026-09-18 +C05153 SMILE CC(=O)[C-]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C05153 InChI InChI=1S/C18H15O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-23H,1-4H3/q-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C05153 InChIKey QNPBMERIBMEBQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05155 SMILE NC1=C(Cl)C(=O)N(N=C1)C(=O)\C=C/C=C(/O)C([O-])=O C10H7ClN3O5 -1 Marvin 26.1 7 2026-09-18 +C05155 InChI InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(9(8)17)7(16)3-1-2-6(15)10(18)19/h1-4,15H,12H2,(H,18,19)/p-1/b3-1-,6-2+ C10H7ClN3O5 -1 Marvin 26.1 7 2026-09-18 +C05155 InChIKey VPRVQIJXVCMMQE-JUEFVVJZSA-M Marvin 26.1 7 2026-09-18 +C05158 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +C05158 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +C05158 InChIKey GVRIYIMNJGULCZ-ZMKUSUEASA-M Marvin 26.1 7 2026-09-18 +C05159 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O C28H47N2O21 0 Marvin 26.1 7 2026-09-18 +C05161 SMILE CC([NH3+])CCC([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C05161 InChI InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C05161 InChIKey CEVCRLBFUJAKOG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05163 SMILE CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +C05163 InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7- C7H14O6 0 Marvin 26.1 7 2026-09-18 +C05163 InChIKey DSCFFEYYQKSRSV-VQPJZGIOSA-N Marvin 26.1 7 2026-09-18 +C05165 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 +C05165 InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 +C05165 InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C05167 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +C05172 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-18 +C05172 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-18 +C05172 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05174 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1O C19H19NO4 0 Marvin 26.1 7 2026-09-18 +C05174 InChI InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-18 +C05174 InChIKey FVXCQULKSPVRPK-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C05175 SMILE C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 +C05175 InChI InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 +C05175 InChIKey UXYJCYXWJGAKQY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C05176 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C05176 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C05176 InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +C05177 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +C05177 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +C05177 InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-18 +C05178 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C05178 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C05178 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +C05179 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C05179 InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C05179 InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-18 +C05189 SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-18 +C05189 InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C20H19NO5 0 Marvin 26.1 7 2026-09-18 +C05189 InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05190 SMILE CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O C20H19NO6 0 Marvin 26.1 7 2026-09-18 +C05190 InChI InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C20H19NO6 0 Marvin 26.1 7 2026-09-18 +C05190 InChIKey QRZCXUNTBXMAPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05191 SMILE CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H15NO4 0 Marvin 26.1 7 2026-09-18 +C05191 InChI InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C20H15NO4 0 Marvin 26.1 7 2026-09-18 +C05191 InChIKey CIUHLXZTZWTVFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05193 SMILE COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 C21H17NO6 0 Marvin 26.1 7 2026-09-18 +C05193 InChI InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3 C21H17NO6 0 Marvin 26.1 7 2026-09-18 +C05193 InChIKey LEHAJESKGINQOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05194 SMILE COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12 C21H17NO5 0 Marvin 26.1 7 2026-09-18 +C05194 InChI InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3 C21H17NO5 0 Marvin 26.1 7 2026-09-18 +C05194 InChIKey JPXUJRDPZQUCNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05195 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(O)c1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05195 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05195 InChIKey JTBCMZVWWNFUFR-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C05197 SMILE [*]NC(=O)CNC([*])=O C3H4N2O2 0 Marvin 26.1 7 2026-09-18 +C05198 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +C05198 InChI InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +C05198 InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +C05200 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 +C05200 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 +C05200 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 +C05201 SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-18 +C05201 InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-18 +C05201 InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05202 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C05202 InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C05202 InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C05203 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C05203 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C05203 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05204 SMILE C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12 C17H18N 1 Marvin 26.1 7 2026-09-18 +C05204 InChI InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C17H18N 1 Marvin 26.1 7 2026-09-18 +C05204 InChIKey BRLDZKPJJNASGG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +C05205 SMILE CSCC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O2S 0 Marvin 26.1 7 2026-09-18 +C05206 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2 1 Marvin 26.1 7 2026-09-18 +C05207 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2 1 Marvin 26.1 7 2026-09-18 +C05208 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO[*])COP([O-])(=O)OCC[N+](C)(C)C C28H49NO7P 0 Marvin 26.1 7 2026-09-18 +C05209 SMILE [NH3+]CCOP([O-])(=O)OCC(O)CO[*] C5H13NO6P 0 Marvin 26.1 7 2026-09-18 +C05210 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO[*])COP([O-])(=O)OCC[NH3+] C25H43NO7P 0 Marvin 26.1 7 2026-09-18 +C05212 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O C9H18NO7P 0 Marvin 26.1 7 2026-09-18 +C05217 SMILE OC(CO[*])COP([O-])(=O)O[*] C3H6O6P -1 Marvin 26.1 7 2026-09-18 +C05218 SMILE CC(=O)OC(CO[*])COP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +C05220 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C05220 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C05220 InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-18 +C05223 SMILE CCCCCCCCCCCC(=O)S[*] C12H23OS 0 Marvin 26.1 7 2026-09-18 +C05226 SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 +C05229 SMILE CC(C)(O)CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O C20H22O5 0 Marvin 26.1 7 2026-09-18 +C05229 InChI InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1 C20H22O5 0 Marvin 26.1 7 2026-09-18 +C05229 InChIKey KSSHIKBOZWMDTR-KXBFYZLASA-N Marvin 26.1 7 2026-09-18 +C05230 SMILE CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O C20H20O4 0 Marvin 26.1 7 2026-09-18 +C05230 InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 C20H20O4 0 Marvin 26.1 7 2026-09-18 +C05230 InChIKey OFWYIUYVHYPQNX-JXFKEZNVSA-N Marvin 26.1 7 2026-09-18 +C05231 SMILE C[C@H]([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C05231 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C05231 InChIKey CCSDHAPTHIKZLY-VKBDFPRVSA-J Marvin 26.1 7 2026-09-18 +C05232 SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C05235 SMILE CC(=O)CO C3H6O2 0 Marvin 26.1 7 2026-09-18 +C05235 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-18 +C05235 InChIKey XLSMFKSTNGKWQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05239 SMILE Nc1c[nH+]c[nH]1 C3H6N3 1 Marvin 26.1 7 2026-09-18 +C05239 InChI InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/p+1 C3H6N3 1 Marvin 26.1 7 2026-09-18 +C05239 InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05243 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C05243 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C05243 InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +C05247 SMILE CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12 C20H15NO5 0 Marvin 26.1 7 2026-09-18 +C05247 InChI InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3 C20H15NO5 0 Marvin 26.1 7 2026-09-18 +C05247 InChIKey UYMYPMGPARAZNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05250 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 +C05252 SMILE OCC(O)C(O)C1(O)C(O)N(O)C2=C(N1O)C([O-])=NC(=[NH2+])N2 C9H15N5O8 0 Marvin 26.1 7 2026-09-18 +C05252 InChI InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18) C9H15N5O8 0 Marvin 26.1 7 2026-09-18 +C05252 InChIKey XWORXFNMQCQKKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05253 SMILE OCC(O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H15N5O6 0 Marvin 26.1 7 2026-09-18 +C05253 InChI InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) C9H15N5O6 0 Marvin 26.1 7 2026-09-18 +C05253 InChIKey KQZRTOGFDRQBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05258 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05258 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05258 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-18 +C05259 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05259 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05259 InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +C05260 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05260 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05260 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-18 +C05261 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05261 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05261 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +C05262 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05262 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05262 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-18 +C05263 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05263 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05263 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +C05264 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05264 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05264 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-18 +C05265 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05265 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05265 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +C05266 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05266 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05266 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-18 +C05267 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05267 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05267 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +C05268 SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05268 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05268 InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-18 +C05269 SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05269 InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05269 InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +C05270 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05270 InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05270 InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +C05271 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05271 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05271 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-18 +C05272 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05272 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05272 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-18 +C05273 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05273 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05273 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 +C05274 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05274 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05274 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +C05275 SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05275 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05275 InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-18 +C05276 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05276 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05276 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-18 +C05278 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05278 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05278 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-18 +C05279 SMILE CCCCC\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05279 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05279 InChIKey BNPQDIKRZDRREL-GQUYLXGASA-I Marvin 26.1 7 2026-09-18 +C05280 SMILE CCCCC\C=C/C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05280 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05280 InChIKey KEPSPLQXVPROMK-ASJCJLDXSA-I Marvin 26.1 7 2026-09-18 +C05281 SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +C05281 InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +C05281 InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05282 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +C05282 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +C05282 InChIKey OWQDWQKWSLFFFR-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +C05283 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O)C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +C05283 InChI InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +C05283 InChIKey JBFYFLXEJFQWMU-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +C05284 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05284 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05284 InChIKey WSCUHXPGYUMQEX-KCZNZURUSA-N Marvin 26.1 7 2026-09-18 +C05285 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +C05285 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C05285 InChIKey RZRPTBIGEANTGU-IRIMSJTPSA-N Marvin 26.1 7 2026-09-18 +C05290 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05290 InChI InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05290 InChIKey XGUHPTGEXRHMQQ-BGJMDTOESA-N Marvin 26.1 7 2026-09-18 +C05291 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C C19H28O3 0 Marvin 26.1 7 2026-09-18 +C05291 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C05291 InChIKey RNCGWYKXAJCOLD-JUKXBMAYSA-N Marvin 26.1 7 2026-09-18 +C05293 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +C05293 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C05293 InChIKey NVKAWKQGWWIWPM-MISPCMORSA-N Marvin 26.1 7 2026-09-18 +C05294 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +C05294 InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C05294 InChIKey YLTCTXBDDHSLCS-KOUJMVCDSA-N 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InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C05297 InChIKey XRCFMDPVHKVRDJ-BGJMDTOESA-N Marvin 26.1 7 2026-09-18 +C05298 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +C05298 InChI InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +C05298 InChIKey SWINWPBPEKHUOD-JPVZDGGYSA-N Marvin 26.1 7 2026-09-18 +C05299 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O C19H24O3 0 Marvin 26.1 7 2026-09-18 +C05299 InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C05299 InChIKey WHEUWNKSCXYKBU-QPWUGHHJSA-N Marvin 26.1 7 2026-09-18 +C05300 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 +C05300 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +C05300 InChIKey WPOCIZJTELRQMF-QFXBJFAPSA-N Marvin 26.1 7 2026-09-18 +C05301 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +C05301 InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +C05301 InChIKey DILDHNKDVHLEQB-XSSYPUMDSA-N Marvin 26.1 7 2026-09-18 +C05302 SMILE COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05302 InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C05302 InChIKey CQOQDQWUFQDJMK-SSTWWWIQSA-N Marvin 26.1 7 2026-09-18 +C05306 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O5 2 Marvin 26.1 7 2026-09-18 +C05306 InChI InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3;/q;+2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,37+,41+,51-;/m1./s1 C55H74MgN4O5 2 Marvin 26.1 7 2026-09-18 +C05306 InChIKey CAYXHNAXRXQMMG-AELXDTJTSA-N Marvin 26.1 7 2026-09-18 +C05307 SMILE [Mg++].CCC1=C2C=C3N=C4\C(C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(C=C4[N-]C(=CC(=[NH+]2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 +C05307 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p+1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1 C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 +C05307 InChIKey MSLKMRUEVOYOOZ-IOBBVUIDSA-O Marvin 26.1 7 2026-09-18 +C05308 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C05308 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C05308 InChIKey UOJPTUWXHXNLDB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C05312 SMILE [*]NC(=O)[CH]NC([*])=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +C05313 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 +C05313 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 +C05313 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 +C05314 SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-18 +C05314 InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-18 +C05314 InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05315 SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC C21H22NO4 1 Marvin 26.1 7 2026-09-18 +C05315 InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 C21H22NO4 1 Marvin 26.1 7 2026-09-18 +C05315 InChIKey QUCQEUCGKKTEBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05316 SMILE COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12 C22H19NO6 0 Marvin 26.1 7 2026-09-18 +C05316 InChI InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3 C22H19NO6 0 Marvin 26.1 7 2026-09-18 +C05316 InChIKey RTVFIUBAXAZKSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05317 SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C05317 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C05317 InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05318 SMILE C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2 C18H20N 1 Marvin 26.1 7 2026-09-18 +C05318 InChI InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C18H20N 1 Marvin 26.1 7 2026-09-18 +C05318 InChIKey YXEKXCPIKGSIDD-OALUTQOASA-N Marvin 26.1 7 2026-09-18 +C05319 SMILE C[S+](C)CC[C@H](NC([*])=O)C(=O)N[*] C7H13N2O2S 1 Marvin 26.1 7 2026-09-18 +C05320 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2 1 Marvin 26.1 7 2026-09-18 +C05321 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2 1 Marvin 26.1 7 2026-09-18 +C05322 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 +C05322 InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 +C05322 InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-18 +C05324 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 +C05324 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 +C05324 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 +C05325 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2cncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +C05325 InChI InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/p-2/t6-,7-,8-,10-/m1/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +C05325 InChIKey MCWDCZIDTUQRHK-FDDDBJFASA-L Marvin 26.1 7 2026-09-18 +C05326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1)N1C=CC(=O)NC1=O C19H20N4O11P -1 Marvin 26.1 7 2026-09-18 +C05328 SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C05334 InChIKey HMUJXQRRKBLVOO-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C05335 SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +C05335 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +C05335 InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C05337 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C05337 InChI 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InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/p-2/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45?,46-,50+/m0/s1 C50H79N4O15P -2 Marvin 26.1 7 2026-09-18 +C05370 InChIKey FKAWLXNLHHIHLA-LAKOURGTSA-L Marvin 26.1 7 2026-09-18 +C05371 SMILE CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](C)[C@@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](C)N=C(O)C(=C)N(C)C(=O)CC[C@@H](N=C([O-])[C@H]1C)C([O-])=O)C([O-])=O C49H68N10O12 -6 Marvin 26.1 7 2026-09-18 +C05371 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 +C05425 InChI InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 +C05425 InChIKey YMMFNKXZULYSOQ-RUXQDQFYSA-N Marvin 26.1 7 2026-09-18 +C05427 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H39O7P2 -3 Marvin 26.1 7 2026-09-18 +C05427 InChI InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H39O7P2 -3 Marvin 26.1 7 2026-09-18 +C05427 InChIKey ITPLBNCCPZSWEU-PYDDKJGSSA-K Marvin 26.1 7 2026-09-18 +C05430 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-18 +C05430 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H60 0 Marvin 26.1 7 2026-09-18 +C05430 InChIKey BIWLELKAFXRPDE-WTXAYMOSSA-N Marvin 26.1 7 2026-09-18 +C05431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +C05431 InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H58 0 Marvin 26.1 7 2026-09-18 +C05431 InChIKey ATCICVFRSJQYDV-XILUKMICSA-N Marvin 26.1 7 2026-09-18 +C05432 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +C05432 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InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O4 0 Marvin 26.1 7 2026-09-18 +C05446 InChIKey XJZGNVBLVFOSKJ-XZULNKEGSA-N Marvin 26.1 7 2026-09-18 +C05447 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C05447 InChI InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C05447 InChIKey SEBZZAWTQNNGPK-RDYMGNODSA-I Marvin 26.1 7 2026-09-18 +C05448 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C05448 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C05448 InChIKey SZBMUAIJWNJARR-LUAYSRQUSA-I Marvin 26.1 7 2026-09-18 +C05449 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C05449 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C05449 InChIKey QWTJBRPOHKIMDT-MVFHLHSISA-I Marvin 26.1 7 2026-09-18 +C05450 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-18 +C05450 InChI InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-18 +C05450 InChIKey PXHZOQNODUPJKC-YZBUYOTGSA-I Marvin 26.1 7 2026-09-18 +C05451 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +C05451 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C05451 InChIKey HWOOALPDOJHOPO-YREUSXKVSA-N Marvin 26.1 7 2026-09-18 +C05452 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 +C05452 InChI InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +C05452 InChIKey APYVEUGLZHAHDJ-TVRYRFOISA-N Marvin 26.1 7 2026-09-18 +C05453 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +C05453 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +C05453 InChIKey HHVQPBXBALLUDF-QORHGLQKSA-N Marvin 26.1 7 2026-09-18 +C05454 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 +C05454 InChI InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 +C05454 InChIKey RIVQQZVHIVNQFH-XJZYBRFWSA-N Marvin 26.1 7 2026-09-18 +C05455 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +C05455 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +C05455 InChIKey IOIZWEJGGCZDOL-RQDYSCIWSA-N Marvin 26.1 7 2026-09-18 +C05458 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +C05458 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +C05458 InChIKey HHVQPBXBALLUDF-FJRVRIDVSA-N Marvin 26.1 7 2026-09-18 +C05460 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C05460 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C05460 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-18 +C05463 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +C05463 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19?,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +C05463 InChIKey AWDRATDZQPNJFN-JCAYPLLTSA-L Marvin 26.1 7 2026-09-18 +C05464 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +C05464 InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +C05464 InChIKey WVULKSPCQVQLCU-BUXLTGKBSA-L Marvin 26.1 7 2026-09-18 +C05465 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +C05465 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +C05465 InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-L Marvin 26.1 7 2026-09-18 +C05466 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +C05466 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +C05466 InChIKey GHCZAUBVMUEKKP-GYPHWSFCSA-L Marvin 26.1 7 2026-09-18 +C05467 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 +C05467 InChI InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 +C05467 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-I Marvin 26.1 7 2026-09-18 +C05468 SMILE CC(CCCC(CO)COS([O-])(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C C27H47O8S -1 Marvin 26.1 7 2026-09-18 +C05468 InChI InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/p-1/t16?,17?,18?,19-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1 C27H47O8S -1 Marvin 26.1 7 2026-09-18 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C21H32O5 0 Marvin 26.1 7 2026-09-18 +C05471 InChI InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1 C21H32O5 0 Marvin 26.1 7 2026-09-18 +C05471 InChIKey ACSFOIGNUQUIGE-AIPUTVCKSA-N Marvin 26.1 7 2026-09-18 +C05472 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H34O5 0 Marvin 26.1 7 2026-09-18 +C05472 InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1 C21H34O5 0 Marvin 26.1 7 2026-09-18 +C05472 InChIKey AODPIQQILQLWGS-GXBDJPPSSA-N Marvin 26.1 7 2026-09-18 +C05473 SMILE C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O C21H30O5 0 Marvin 26.1 7 2026-09-18 +C05473 InChI 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InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +C05512 InChIKey VGONTNSXDCQUGY-RRKCRQDMSA-N Marvin 26.1 7 2026-09-18 +C05513 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1c2[nH]c([O-])nc2C([O-])=NC1=O C10H10N4O7 -2 Marvin 26.1 7 2026-09-18 +C05513 InChI InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/p-2/t2-,4-,5-,8-/m1/s1 C10H10N4O7 -2 Marvin 26.1 7 2026-09-18 +C05513 InChIKey MFGPUMDDJCTHOI-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +C05515 SMILE [O-]C(=[NH2+])Nc1[nH]c[nH+]c1C([O-])=O C5H6N4O3 0 Marvin 26.1 7 2026-09-18 +C05515 InChI InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12) C5H6N4O3 0 Marvin 26.1 7 2026-09-18 +C05515 InChIKey PQSKWIHIUOGLHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05516 SMILE Nc1[nH]c[nH+]c1C([O-])=O C4H5N3O2 0 Marvin 26.1 7 2026-09-18 +C05516 InChI InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9) C4H5N3O2 0 Marvin 26.1 7 2026-09-18 +C05516 InChIKey PWCLNQLPYQVWAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05519 SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +C05519 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +C05519 InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 +C05520 SMILE [NH3+]C(C([O-])=O)C(=O)CCC([O-])=O C6H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05520 InChI InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 C6H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05520 InChIKey HXWZRYKURKEOSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05526 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 +C05526 InChI InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-3/t6-,7-,8-/m0/s1 C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 +C05526 InChIKey BNRXZEPOHPEEAS-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 +C05527 SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-18 +C05527 InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-18 +C05527 InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05528 SMILE [O-]C(=O)C(=O)CS([O-])(=O)=O C3H2O6S -2 Marvin 26.1 7 2026-09-18 +C05528 InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C3H2O6S -2 Marvin 26.1 7 2026-09-18 +C05528 InChIKey BUTHMSUEBYPMKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05529 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-18 +C05529 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-18 +C05529 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05533 SMILE [O-]C(=O)CCC(C([O-])=O)C(=O)C([O-])=O C7H5O7 -3 Marvin 26.1 7 2026-09-18 +C05533 InChI InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3 C7H5O7 -3 Marvin 26.1 7 2026-09-18 +C05533 InChIKey PYOHERBGXSPHQI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C05535 SMILE [NH3+][C@@H](CCCC(=O)S[*])C([O-])=O C6H10NO3S 0 Marvin 26.1 7 2026-09-18 +C05537 SMILE [O-]C(=O)CCC([O-])=NC(CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-18 +C05537 InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4 C11H11NO8 -4 Marvin 26.1 7 2026-09-18 +C05537 InChIKey SDVXSCSNVVZWDD-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C05539 SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +C05539 InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +C05539 InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +C05544 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2 1 Marvin 26.1 7 2026-09-18 +C05545 SMILE C[NH+](C)CCCC[C@H](NC([*])=O)C(=O)N[*] C9H18N3O2 1 Marvin 26.1 7 2026-09-18 +C05546 SMILE C[N+](C)(C)CCCC[C@H](NC([*])=O)C(=O)N[*] C10H20N3O2 1 Marvin 26.1 7 2026-09-18 +C05548 SMILE CC([O-])=NCCCCC(=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +C05548 InChI InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +C05548 InChIKey NGCXIFFZXAZRAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05551 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O4S -2 Marvin 26.1 7 2026-09-18 +C05551 InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O4S -2 Marvin 26.1 7 2026-09-18 +C05551 InChIKey JGSARLDLIJGVTE-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +C05552 SMILE [NH3+][C@@H](CCCCN=C(O)CCCC[C@@H]1SCC2[NH+]=C([O-])NC12)C([O-])=O C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 +C05552 InChI InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11?,12-,14?/m0/s1 C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 +C05552 InChIKey BAQMYDQNMFBZNA-ATWGWHJKSA-N Marvin 26.1 7 2026-09-18 +C05554 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 +C05554 InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 +C05554 InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-18 +C05556 SMILE CC(C)[C@@H](N=C([O-])C(CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 +C05556 InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9?,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 +C05556 InChIKey BYEIJZFKOAXBBV-PGIIIRCOSA-K Marvin 26.1 7 2026-09-18 +C05557 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +C05557 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +C05557 InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-18 +C05560 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C16H23N6O10P 0 Marvin 26.1 7 2026-09-18 +C05560 InChI InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8+,11+,12+,15+/m0/s1 C16H23N6O10P 0 Marvin 26.1 7 2026-09-18 +C05560 InChIKey POJWEBKSMOTPNS-SBZSCLMQSA-N Marvin 26.1 7 2026-09-18 +C05562 SMILE OCc1cnc[nH]1 C4H6N2O 0 Marvin 26.1 7 2026-09-18 +C05562 InChI InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) C4H6N2O 0 Marvin 26.1 7 2026-09-18 +C05562 InChIKey QDYTUZCWBJRHKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C6H6N2O2S/c9-5(10)2-1-4-3-7-6(11)8-4/h1-3H,(H,9,10)(H2,7,8,11)/p-1/b2-1+ C6H5N2O2S -1 Marvin 26.1 7 2026-09-18 +C05571 InChIKey ZBKFFCZXHBPGFK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +C05572 SMILE NC(=O)C(=O)CCC([O-])=O C5H6NO4 -1 Marvin 26.1 7 2026-09-18 +C05572 InChI InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1 C5H6NO4 -1 Marvin 26.1 7 2026-09-18 +C05572 InChIKey UGKYJAWJZICPEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05574 SMILE [NH3+]C(CC([O-])=O)CC([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05574 InChI InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05574 InChIKey BBJIPMIXTXKYLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05575 SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-18 +C05575 InChI InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C9H15N3O2 0 Marvin 26.1 7 2026-09-18 +C05575 InChIKey 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C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 +C05625 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 +C05625 InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-M Marvin 26.1 7 2026-09-18 +C05627 SMILE Oc1ccc(C=C)cc1 C8H8O 0 Marvin 26.1 7 2026-09-18 +C05627 InChI InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-18 +C05627 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05629 SMILE [O-]C(=O)CCc1ccccc1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 +C05629 InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 +C05629 InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05631 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C05631 InChI InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C05631 InChIKey SBHXYTNGIZCORC-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C05634 SMILE Oc1ccc2[nH]cc(CC=O)c2c1 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +C05634 InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +C05634 InChIKey OBFAPCIUSYHFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05635 SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +C05635 InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +C05635 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05636 SMILE Nc1c(O)cccc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +C05636 InChI InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +C05636 InChIKey ODOPEICAGBYCFH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05637 SMILE Oc1ccnc2c(O)cccc12 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +C05637 InChI InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +C05637 InChIKey PYELIMVFIITPER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05638 SMILE Nc1ccc(O)cc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +C05638 InChI InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +C05638 InChIKey JANBBPTXDKFOQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05639 SMILE Oc1ccc2NC=CC(=O)c2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +C05639 InChI InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +C05639 InChIKey XFALURCRIGINGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05640 SMILE NC1=C(C([O-])=O)C2=Nc3c(OC2=CC1=O)cccc3C([O-])=O C14H6N2O6 -2 Marvin 26.1 7 2026-09-18 +C05640 InChI InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/p-2 C14H6N2O6 -2 Marvin 26.1 7 2026-09-18 +C05640 InChIKey FSBKJYLVDRVPTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05641 SMILE Oc1cc(nc(O)c1\C=C/C(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-18 +C05641 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1- C10H5NO7 -2 Marvin 26.1 7 2026-09-18 +C05641 InChIKey ATWKTZAAIUROID-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +C05642 SMILE COc1ccc([NH+]=C[O-])c(c1)C(=O)CCN=C(C)[O-] C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C05642 InChI InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/p-1 C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C05642 InChIKey JYWNYMJKURVPFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05643 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1O C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C05643 InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C05643 InChIKey OMYMRCXOJJZYKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05644 SMILE CC(C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 +C05644 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 +C05644 InChIKey VSANSNPZLCXLRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05645 SMILE Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05645 InChI InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05645 InChIKey YCJNYHCCOXVYAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05646 SMILE Oc1ccc2[nH]cc(CC(=O)C([O-])=O)c2c1 C11H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05646 InChI InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/p-1 C11H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05646 InChIKey HKNXPMPZYQXTDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05647 SMILE [NH3+]CCC(=O)c1cc(O)ccc1[NH+]=C[O-] C10H13N2O3 1 Marvin 26.1 7 2026-09-18 +C05647 InChI InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1 C10H13N2O3 1 Marvin 26.1 7 2026-09-18 +C05647 InChIKey CKAXPTWYSHDIBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05648 SMILE [NH3+][C@@H](CC(=O)c1cc(O)ccc1[NH+]=C[O-])C([O-])=O C11H12N2O5 0 Marvin 26.1 7 2026-09-18 +C05648 InChI InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1 C11H12N2O5 0 Marvin 26.1 7 2026-09-18 +C05648 InChIKey LSTOUSIIVKMJBU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C05649 SMILE C1CN=C2N=CN=CC2=N1 C6H6N4 0 Marvin 26.1 7 2026-09-18 +C05649 InChI InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C6H6N4 0 Marvin 26.1 7 2026-09-18 +C05649 InChIKey KVDQMARGGBLIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05650 SMILE C1CN=C2NC=NC=C2N1 C6H8N4 0 Marvin 26.1 7 2026-09-18 +C05650 InChI InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10) C6H8N4 0 Marvin 26.1 7 2026-09-18 +C05650 InChIKey IDAICLIJTRXNER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05651 SMILE Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +C05651 InChI InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +C05651 InChIKey OTDQYOVYQQZAJL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C05652 SMILE Nc1ccc(O)cc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05652 InChI InChI=1S/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05652 InChIKey MISPYSDHCLFNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05653 SMILE [O-]C=[NH+]c1ccccc1C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +C05653 InChI InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +C05653 InChIKey LLLPDUXGHXIXIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05654 SMILE Oc1cc(nc(O)c1CCC=O)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05654 InChI InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05654 InChIKey KJVDAGWOPCLJNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05655 SMILE Oc1cc(nc(O)c1CCC([O-])=O)C([O-])=O C9H7NO6 -2 Marvin 26.1 7 2026-09-18 +C05655 InChI InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C9H7NO6 -2 Marvin 26.1 7 2026-09-18 +C05655 InChIKey MEACACCQPBWCOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05656 SMILE Oc1cc(nc(O)c1CCC(=O)C([O-])=O)C([O-])=O C10H7NO7 -2 Marvin 26.1 7 2026-09-18 +C05656 InChI InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H7NO7 -2 Marvin 26.1 7 2026-09-18 +C05656 InChIKey VWBAKCRPXQBUFQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05657 SMILE OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O C11H10NO4 -1 Marvin 26.1 7 2026-09-18 +C05657 InChI InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1 C11H10NO4 -1 Marvin 26.1 7 2026-09-18 +C05657 InChIKey QVXYTCLWWRPFPW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05658 SMILE Oc1c[nH]c2ccccc12 C8H7NO 0 Marvin 26.1 7 2026-09-18 +C05658 InChI InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 +C05658 InChIKey PCKPVGOLPKLUHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05659 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +C05659 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +C05659 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05660 SMILE COc1ccc2[nH]cc(CC([O-])=O)c2c1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +C05660 InChI InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +C05660 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05662 SMILE O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +C05662 InChI InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +C05662 InChIKey OEJZZCGRGVFWHK-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 +C05663 SMILE Oc1ccc2NC(=CC(=O)c2c1)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +C05663 InChI InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +C05663 InChIKey CQUUHDQRJWXDPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05665 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 +C05665 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +C05665 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05668 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05668 InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05668 InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +C05669 SMILE [O-]C(=O)CC[N+]([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +C05669 InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +C05669 InChIKey WBLZUCOIBUDNBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05670 SMILE [NH3+]CCC#N C3H7N2 1 Marvin 26.1 7 2026-09-18 +C05670 InChI InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C3H7N2 1 Marvin 26.1 7 2026-09-18 +C05670 InChIKey AGSPXMVUFBBBMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05672 SMILE [NH3+]C(CP(O)([O-])=O)C([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +C05672 InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +C05672 InChIKey LBTABPSJONFLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05673 SMILE [NH3+]CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 +C05673 InChI InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 +C05673 InChIKey FBADRUOBFLBKJQ-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 +C05674 SMILE C[N+](C)(C)CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O10P2 -2 Marvin 26.1 7 2026-09-18 +C05674 InChI InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O10P2 -2 Marvin 26.1 7 2026-09-18 +C05674 InChIKey RNUGPSIGKYHQNQ-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 +C05675 SMILE [NH3+]CCP([O-])(=O)OCC(COC([*])=O)OC([*])=O C7H12NO7P 0 Marvin 26.1 7 2026-09-18 +C05676 SMILE C[N+](C)(C)CCP([O-])(=O)OCC(COC([*])=O)OC([*])=O C10H18NO7P 0 Marvin 26.1 7 2026-09-18 +C05678 SMILE [NH3+]CC(O)P(O)([O-])=O C2H8NO4P 0 Marvin 26.1 7 2026-09-18 +C05678 InChI InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7) C2H8NO4P 0 Marvin 26.1 7 2026-09-18 +C05678 InChIKey RTTXIBKRJFIBBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05679 SMILE C[NH2+]CCP(O)([O-])=O C3H10NO3P 0 Marvin 26.1 7 2026-09-18 +C05679 InChI InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) C3H10NO3P 0 Marvin 26.1 7 2026-09-18 +C05679 InChIKey KMMKKNKMHUQJAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05680 SMILE C[NH+](C)CCP(O)([O-])=O C4H12NO3P 0 Marvin 26.1 7 2026-09-18 +C05680 InChI InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8) C4H12NO3P 0 Marvin 26.1 7 2026-09-18 +C05680 InChIKey QVUUJUCAEDDQDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05681 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)CC[NH3+])NC([*])=O C21H42N2O5P 0 Marvin 26.1 7 2026-09-18 +C05682 SMILE OP([O-])(=O)CC([O-])=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 +C05682 InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 +C05682 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05683 SMILE C[C@H](CCC([O-])=NCCP(O)([O-])=O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H44NO7P -2 Marvin 26.1 7 2026-09-18 +C05683 InChI InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21?,22+,24+,25+,26-/m1/s1 C26H44NO7P -2 Marvin 26.1 7 2026-09-18 +C05683 InChIKey BGUPNWPPECTFDP-RUUYYOGZSA-L Marvin 26.1 7 2026-09-18 +C05684 SMILE [O-][Se]([O-])=O O3Se -2 Marvin 26.1 7 2026-09-18 +C05684 InChI InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 O3Se -2 Marvin 26.1 7 2026-09-18 +C05684 InChIKey MCAHWIHFGHIESP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05686 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 +C05686 InChI InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 +C05686 InChIKey XCADVMZZFPIERR-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +C05688 SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +C05688 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +C05688 InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C05689 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +C05689 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +C05689 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C05690 SMILE C[Se+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 +C05690 InChI InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 +C05690 InChIKey QALHNGMTIIHGNI-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C05691 SMILE C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 +C05691 InChI InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 +C05691 InChIKey GGJFWMOVUFBSIN-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 +C05692 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[Se]CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5Se 1 Marvin 26.1 7 2026-09-18 +C05692 InChI InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5Se 1 Marvin 26.1 7 2026-09-18 +C05692 InChIKey UVSMMLABJBJNGH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 +C05695 SMILE C[Se]CC(N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 +C05695 InChI InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6?/m0/s1 C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 +C05695 InChIKey IEFQLTYCECVOLL-ZBHICJROSA-L Marvin 26.1 7 2026-09-18 +C05696 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2Se -3 Marvin 26.1 7 2026-09-18 +C05696 InChI InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2Se -3 Marvin 26.1 7 2026-09-18 +C05696 InChIKey AZRLZPIFEZUZLW-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C05697 SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-18 +C05697 InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-18 +C05697 InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05698 SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +C05698 InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +C05698 InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C05699 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 +C05699 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 +C05699 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +C05702 SMILE [NH3+]C(CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +C05702 InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +C05702 InChIKey FXDNYOANAXWZHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05703 SMILE C[SeH] CH4Se 0 Marvin 26.1 7 2026-09-18 +C05703 InChI InChI=1S/CH4Se/c1-2/h2H,1H3 CH4Se 0 Marvin 26.1 7 2026-09-18 +C05703 InChIKey APKHDKJWSHYLEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05704 SMILE [NH3+][C@@H](C[Se][Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 +C05704 InChI InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 +C05704 InChIKey JULROCUWKLNBSN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +C05705 SMILE [NH3+][C@@H](C[Se]([O-])=O)C([O-])=O C3H6NO4Se -1 Marvin 26.1 7 2026-09-18 +C05705 InChI InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4Se -1 Marvin 26.1 7 2026-09-18 +C05705 InChIKey CNQFMZMZJWKKEH-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C05706 SMILE C\C=C\[Se](=O)C[C@H]([NH3+])C([O-])=O C6H11NO3Se 0 Marvin 26.1 7 2026-09-18 +C05706 InChI InChI=1S/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C6H11NO3Se 0 Marvin 26.1 7 2026-09-18 +C05706 InChIKey QIFLCDIYNONQHT-FTJYXMLISA-N Marvin 26.1 7 2026-09-18 +C05707 SMILE [NH3+][C@@H](CC[Se][Se]CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4Se2 0 Marvin 26.1 7 2026-09-18 +C05707 InChI InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4Se2 0 Marvin 26.1 7 2026-09-18 +C05707 InChIKey NBQXBIDZPLKFHR-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +C05708 SMILE C[Se](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3Se 0 Marvin 26.1 7 2026-09-18 +C05708 InChI InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C5H11NO3Se 0 Marvin 26.1 7 2026-09-18 +C05708 InChIKey KGXZPWNBFWCDRF-YGVKFDHGSA-N Marvin 26.1 7 2026-09-18 +C05710 SMILE O[NH2+][C@@H]([*])C([O-])=O C2H4NO3 0 Marvin 26.1 7 2026-09-18 +C05711 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC#N)C([O-])=O)C([O-])=O C9H11N3O5 -2 Marvin 26.1 7 2026-09-18 +C05711 InChI InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t5-,6-/m0/s1 C9H11N3O5 -2 Marvin 26.1 7 2026-09-18 +C05711 InChIKey QUAADUAOVLZBJM-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 +C05712 SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 +C05713 SMILE OC[C@H]1O[C@@H](OC([*])([*])C#N)[C@H](O)[C@@H](O)[C@@H]1O C8H11NO6 0 Marvin 26.1 7 2026-09-18 +C05714 SMILE CC(N)C#N C3H6N2 0 Marvin 26.1 7 2026-09-18 +C05714 InChI InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3 C3H6N2 0 Marvin 26.1 7 2026-09-18 +C05714 InChIKey UAMZETBJZRERCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05715 SMILE NC(CCC([O-])=O)C#N C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C05715 InChI InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/p-1 C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C05715 InChIKey DXWQLTOXWVWMOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05717 SMILE [NH3+]C(CCC#N)C([O-])=O C5H8N2O2 0 Marvin 26.1 7 2026-09-18 +C05717 InChI InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9) C5H8N2O2 0 Marvin 26.1 7 2026-09-18 +C05717 InChIKey VZSTVUJXUYNIOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05718 SMILE O\N=C(/[*])C([O-])=O C2HNO3 -1 Marvin 26.1 7 2026-09-18 +C05720 SMILE Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1 C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C05720 InChI InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C05720 InChIKey IFTGQCOAUCEONK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05721 SMILE CN(C)c1ccc2Nc3ccc(cc3Sc2c1)N(C)C C16H19N3S 0 Marvin 26.1 7 2026-09-18 +C05721 InChI InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3 C16H19N3S 0 Marvin 26.1 7 2026-09-18 +C05721 InChIKey QTWZICCBKBYHDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05726 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +C05727 SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 +C05729 SMILE [NH3+][C@@H](CS[*])C(=O)NCC([O-])=O C5H9N2O3S 0 Marvin 26.1 7 2026-09-18 +C05730 SMILE [NH3+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 +C05730 InChI InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-1/t12-,13-/m0/s1 C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 +C05730 InChIKey NEDQLXHBVHSKNV-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +C05731 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +C05731 InChI InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 +C05731 InChIKey CUKZGOBWGGOLIQ-QRDRGOPVSA-N Marvin 26.1 7 2026-09-18 +C05744 SMILE CC(=O)CC(=O)S[*] C4H5O2S 0 Marvin 26.1 7 2026-09-18 +C05745 SMILE CCCC(=O)S[*] C4H7OS 0 Marvin 26.1 7 2026-09-18 +C05746 SMILE CCCC(=O)CC(=O)S[*] C6H9O2S 0 Marvin 26.1 7 2026-09-18 +C05747 SMILE CCC[C@@H](O)CC(=O)S[*] C6H11O2S 0 Marvin 26.1 7 2026-09-18 +C05748 SMILE CCC\C=C\C(=O)S[*] C6H9OS 0 Marvin 26.1 7 2026-09-18 +C05749 SMILE CCCCCC(=O)S[*] C6H11OS 0 Marvin 26.1 7 2026-09-18 +C05750 SMILE CCCCCC(=O)CC(=O)S[*] C8H13O2S 0 Marvin 26.1 7 2026-09-18 +C05751 SMILE CCCCC\C=C\C(=O)S[*] C8H13OS 0 Marvin 26.1 7 2026-09-18 +C05752 SMILE CCCCCCCC(=O)S[*] C8H15OS 0 Marvin 26.1 7 2026-09-18 +C05753 SMILE CCCCCCCC(=O)CC(=O)S[*] C10H17O2S 0 Marvin 26.1 7 2026-09-18 +C05754 SMILE CCCCCCC\C=C\C(=O)S[*] C10H17OS 0 Marvin 26.1 7 2026-09-18 +C05755 SMILE CCCCCCCCCC(=O)S[*] C10H19OS 0 Marvin 26.1 7 2026-09-18 +C05756 SMILE CCCCCCCCCC(=O)CC(=O)S[*] C12H21O2S 0 Marvin 26.1 7 2026-09-18 +C05757 SMILE CCCCCCCCC[C@@H](O)CC(=O)S[*] C12H23O2S 0 Marvin 26.1 7 2026-09-18 +C05758 SMILE CCCCCCCCC\C=C\C(=O)S[*] C12H21OS 0 Marvin 26.1 7 2026-09-18 +C05759 SMILE CCCCCCCCCCCC(=O)CC(=O)S[*] C14H25O2S 0 Marvin 26.1 7 2026-09-18 +C05760 SMILE CCCCCCCCCCC\C=C\C(=O)S[*] C14H25OS 0 Marvin 26.1 7 2026-09-18 +C05761 SMILE CCCCCCCCCCCCCC(=O)S[*] C14H27OS 0 Marvin 26.1 7 2026-09-18 +C05762 SMILE CCCCCCCCCCCCCC(=O)CC(=O)S[*] C16H29O2S 0 Marvin 26.1 7 2026-09-18 +C05763 SMILE CCCCCCCCCCCCC\C=C\C(=O)S[*] C16H29OS 0 Marvin 26.1 7 2026-09-18 +C05764 SMILE CCCCCCCCCCCCCCCC(=O)S[*] C16H31OS 0 Marvin 26.1 7 2026-09-18 +C05765 SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-18 +C05765 InChI InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-18 +C05765 InChIKey YHMNHCAJNORJNE-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +C05766 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +C05766 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +C05766 InChIKey QTTNOSKSLATGQB-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C05767 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +C05767 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +C05767 InChIKey DAFUFNRZWDWXJP-JRHDEHKPSA-F Marvin 26.1 7 2026-09-18 +C05768 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +C05768 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +C05768 InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C05769 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +C05769 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +C05769 InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-18 +C05770 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +C05770 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +C05770 InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-18 +C05771 SMILE CC(O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 +C05771 InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-18 +C05771 InChIKey HXKKHQJGJAFBHI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05772 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 +C05772 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 +C05772 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-18 +C05773 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 +C05773 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 +C05773 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-18 +C05774 SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 +C05774 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 +C05774 InChIKey BKQPJHODCLLECL-FGSUPGCXSA-K Marvin 26.1 7 2026-09-18 +C05775 SMILE Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C C14H18N2O4 0 Marvin 26.1 7 2026-09-18 +C05775 InChI InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 C14H18N2O4 0 Marvin 26.1 7 2026-09-18 +C05775 InChIKey HLRUKOJSWOKCPP-SYQHCUMBSA-N Marvin 26.1 7 2026-09-18 +C05776 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+][*])\C1=C(C)/C1=[NH+]/C(=C\C3=[NH+]/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H90CoN13O14P 2 Marvin 26.1 7 2026-09-18 +C05777 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C35)=N4 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-18 +C05777 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-5/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-18 +C05777 InChIKey CHVWTBUDWUYSFF-SXMZNAGASA-I Marvin 26.1 7 2026-09-18 +C05778 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 +C05778 InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 +C05778 InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-18 +C05786 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C/C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +C05786 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +C05786 InChIKey INPDFIMLLXXDOQ-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 +C05787 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 +C05787 InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-4/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 +C05787 InChIKey SCJLWMXOOYZBTH-BTVQFETGSA-J Marvin 26.1 7 2026-09-18 +C05789 SMILE CCC1C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C([O-])C(CC)C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H45N4O6 -3 Marvin 26.1 7 2026-09-18 +C05789 InChI InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H45N4O6 -3 Marvin 26.1 7 2026-09-18 +C05789 InChIKey VKGRRZVYCXLHII-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C05790 SMILE CCC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C([O-])C(CC)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H41N4O6 -3 Marvin 26.1 7 2026-09-18 +C05790 InChI InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H41N4O6 -3 Marvin 26.1 7 2026-09-18 +C05790 InChIKey OBHRVMZSZIDDEK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C05791 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +C05791 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +C05791 InChIKey KSQFFJKKJAEKTB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C05793 SMILE CCC1C(Cc2[nH]c(\C=C3\N=C(CC4N=C([O-])C(CC)C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C([O-])C1C C33H42N4O6 -4 Marvin 26.1 7 2026-09-18 +C05793 InChI InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b28-15+ C33H42N4O6 -4 Marvin 26.1 7 2026-09-18 +C05793 InChIKey DEEUSUJLZQQESV-RWPZCVJISA-J Marvin 26.1 7 2026-09-18 +C05794 SMILE CCC1=C(C)C(O)=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C([O-])C(CC)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +C05794 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +C05794 InChIKey KDCCOOGTVSRCHX-RWPZCVJISA-K Marvin 26.1 7 2026-09-18 +C05795 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 +C05795 InChI InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 +C05795 InChIKey DOKCNDVEPDZOJQ-RWPZCVJISA-K Marvin 26.1 7 2026-09-18 +C05797 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C55H74N4O5 0 Marvin 26.1 7 2026-09-18 +C05797 InChI InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 C55H74N4O5 0 Marvin 26.1 7 2026-09-18 +C05797 InChIKey CQIKWXUXPNUNDV-RCBXBCQGSA-N Marvin 26.1 7 2026-09-18 +C05798 SMILE CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OCC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O C56H78N4O6 0 Marvin 26.1 7 2026-09-18 +C05798 InChI InChI=1S/C56H78N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,35-36,40-41,52,58,60H,13-23,25-27H2,1-12H3/b34-24+,42-30-,43-28-,44-28-,45-29-,46-29-,47-30-,53-51-/t32-,33-,35-,36+,40-,41+,52-/m1/s1 C56H78N4O6 0 Marvin 26.1 7 2026-09-18 +C05798 InChIKey PLKAGOSWVNLWHI-QZLYJVGTSA-N Marvin 26.1 7 2026-09-18 +C05800 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C36H54O 0 Marvin 26.1 7 2026-09-18 +C05800 InChI InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C36H54O 0 Marvin 26.1 7 2026-09-18 +C05800 InChIKey SWYAYSXDWCPYPJ-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 +C05801 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C36H54O2 0 Marvin 26.1 7 2026-09-18 +C05801 InChI InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+ C36H54O2 0 Marvin 26.1 7 2026-09-18 +C05801 InChIKey LXZAKEGPNJYZBT-LSRIWWPWSA-N Marvin 26.1 7 2026-09-18 +C05802 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-18 +C05802 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-18 +C05802 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 +C05803 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C37H54O3 0 Marvin 26.1 7 2026-09-18 +C05803 InChI InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H54O3 0 Marvin 26.1 7 2026-09-18 +C05803 InChIKey SCPRZSDIZDIQOW-FRICUITQSA-N Marvin 26.1 7 2026-09-18 +C05804 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H56O3 0 Marvin 26.1 7 2026-09-18 +C05804 InChI InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H56O3 0 Marvin 26.1 7 2026-09-18 +C05804 InChIKey RLVSEUWSBSQQOE-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 +C05805 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 +C05805 InChI InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/p-1/b28-17+,29-19+,30-21+,31-23+,32-25+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 +C05805 InChIKey YPBJTTYNKXYYKL-HGJBZHBGSA-M Marvin 26.1 7 2026-09-18 +C05809 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C47H69O3 -1 Marvin 26.1 7 2026-09-18 +C05809 InChI InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C47H69O3 -1 Marvin 26.1 7 2026-09-18 +C05809 InChIKey UTIBHEBNILDQKX-LQOKPSQISA-M Marvin 26.1 7 2026-09-18 +C05810 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C46H70O 0 Marvin 26.1 7 2026-09-18 +C05810 InChI InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C46H70O 0 Marvin 26.1 7 2026-09-18 +C05810 InChIKey VUNQJPPPTJIREN-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 +C05811 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C46H70O2 0 Marvin 26.1 7 2026-09-18 +C05811 InChI InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+ C46H70O2 0 Marvin 26.1 7 2026-09-18 +C05811 InChIKey YNPGYMZVNLIZLD-BQFKTQOQSA-N Marvin 26.1 7 2026-09-18 +C05812 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O2 0 Marvin 26.1 7 2026-09-18 +C05812 InChI InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-18 +C05812 InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 +C05813 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C47H70O3 0 Marvin 26.1 7 2026-09-18 +C05813 InChI InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H70O3 0 Marvin 26.1 7 2026-09-18 +C05813 InChIKey AFTBILPWMUSGIN-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 +C05814 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H72O3 0 Marvin 26.1 7 2026-09-18 +C05814 InChI InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H72O3 0 Marvin 26.1 7 2026-09-18 +C05814 InChIKey FLYBTLROCQBHMR-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 +C05815 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H71O4 -1 Marvin 26.1 7 2026-09-18 +C05815 InChI InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H71O4 -1 Marvin 26.1 7 2026-09-18 +C05815 InChIKey JCTZZCUQMAEFJG-WDXILIIOSA-M Marvin 26.1 7 2026-09-18 +C05817 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 +C05817 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 +C05817 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-18 +C05820 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 +C05820 InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 +C05820 InChIKey UVSYURUCZPPUQD-VQPBACBFSA-N Marvin 26.1 7 2026-09-18 +C05821 SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 +C05821 InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 +C05821 InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 +C05822 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +C05822 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +C05822 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +C05823 SMILE O[C@@H](CS)C([O-])=O C3H5O3S -1 Marvin 26.1 7 2026-09-18 +C05823 InChI InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1/t2-/m0/s1 C3H5O3S -1 Marvin 26.1 7 2026-09-18 +C05823 InChIKey OLQOVQTWRIJPRE-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C05824 SMILE [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O C3H6NO5S2 -1 Marvin 26.1 7 2026-09-18 +C05824 InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S2 -1 Marvin 26.1 7 2026-09-18 +C05824 InChIKey NOKPBJYHPHHWAN-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C05825 SMILE CC(=O)CCC([NH3+])C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +C05825 InChI InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 +C05825 InChIKey KSIJECNNZVKMJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05827 SMILE Cn1c[nH+]c(CC=O)c1 C6H9N2O 1 Marvin 26.1 7 2026-09-18 +C05827 InChI InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3/p+1 C6H9N2O 1 Marvin 26.1 7 2026-09-18 +C05827 InChIKey GCQHUBANENYTLB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05828 SMILE Cn1c[nH+]c(CC([O-])=O)c1 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +C05828 InChI InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +C05828 InChIKey ZHCKPJGJQOPTLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05829 SMILE [O-]C(=O)CC[C@H](NC([O-])=[NH2+])C([O-])=O C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 +C05829 InChI InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 +C05829 InChIKey LCQLHJZYVOQKHU-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +C05830 SMILE COc1cccc2c(O)cc(nc12)C([O-])=O C11H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05830 InChI InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1 C11H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05830 InChIKey BXZSKDOPGDPDEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05831 SMILE COc1cccc(C([O-])=O)c1N C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +C05831 InChI InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +C05831 InChIKey SXOPCLUOUFQBJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05832 SMILE Oc1ccc2[nH]cc(CC([O-])=NCC([O-])=O)c2c1 C12H10N2O4 -2 Marvin 26.1 7 2026-09-18 +C05832 InChI InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)/p-2 C12H10N2O4 -2 Marvin 26.1 7 2026-09-18 +C05832 InChIKey LFUCRBSGQMAKCO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C05834 SMILE CC1(O)C([O-])=[NH+]c2ccccc12 C9H9NO2 0 Marvin 26.1 7 2026-09-18 +C05834 InChI InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) C9H9NO2 0 Marvin 26.1 7 2026-09-18 +C05834 InChIKey XCHBYBKNFIOSBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05835 SMILE [O-]C=[NH+]c1ccccc1C(=O)CC([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05835 InChI InChI=1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +C05835 InChIKey ZGQVEYFFYPOUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05837 SMILE OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O9S2 -1 Marvin 26.1 7 2026-09-18 +C05837 InChI InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1 C16H19N2O9S2 -1 Marvin 26.1 7 2026-09-18 +C05837 InChIKey DNDNWOWHUWNBCK-JZYAIQKZSA-M Marvin 26.1 7 2026-09-18 +C05838 SMILE Oc1ccccc1\C=C/C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C05838 InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C05838 InChIKey PMOWTIHVNWZYFI-WAYWQWQTSA-M Marvin 26.1 7 2026-09-18 +C05839 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +C05839 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +C05839 InChIKey GVRIYIMNJGULCZ-QLFWQTQQSA-M Marvin 26.1 7 2026-09-18 +C05840 SMILE [O-]C(=O)CC(=[NH2+])C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-18 +C05840 InChI InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-18 +C05840 InChIKey NMUOATVLLQEYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05841 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C11H13NO6 0 Marvin 26.1 7 2026-09-18 +C05841 InChI InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C11H13NO6 0 Marvin 26.1 7 2026-09-18 +C05841 InChIKey PUEDDPCUCPRQNY-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-18 +C05842 SMILE CN1C=C(C=CC1=O)C([O-])=N C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C05842 InChI InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/p-1 C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C05842 InChIKey JLQSXXWTCJPCBC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05843 SMILE CN1C=CC(=O)C(=C1)C([O-])=N C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C05843 InChI InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)/p-1 C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C05843 InChIKey KTLRWTOPTKGYQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05844 SMILE [NH3+][C@@H](CCC([O-])=NCCS([O-])(=O)=O)C([O-])=O C7H12N2O6S -2 Marvin 26.1 7 2026-09-18 +C05844 InChI InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/p-2/t5-/m0/s1 C7H12N2O6S -2 Marvin 26.1 7 2026-09-18 +C05844 InChIKey WGXUDTHMEITUBO-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +C05845 SMILE CC(C)=CCC\C(C)=C\C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C54H84NO12P2 -3 Marvin 26.1 7 2026-09-18 +C05845 InChI InChI=1S/C54H87NO12P2/c1-38(2)15-14-16-39(3)17-18-40(4)19-20-41(5)21-22-42(6)23-24-43(7)25-26-44(8)27-28-45(9)29-30-46(10)31-32-47(11)33-34-48(12)35-36-64-68(60,61)67-69(62,63)66-54-51(55-49(13)57)53(59)52(58)50(37-56)65-54/h15,17,19,21,23,25,27,29,31,33,35,50-54,56,58-59H,14,16,18,20,22,24,26,28,30,32,34,36-37H2,1-13H3,(H,55,57)(H,60,61)(H,62,63)/p-3/b39-17+,40-19-,41-21-,42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-/t50-,51-,52+,53-,54-/m1/s1 C54H84NO12P2 -3 Marvin 26.1 7 2026-09-18 +C05845 InChIKey ZKFSHNSNRONOEA-IBNKLXSASA-K Marvin 26.1 7 2026-09-18 +C05849 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O C31H46O3 0 Marvin 26.1 7 2026-09-18 +C05849 InChI InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C31H46O3 0 Marvin 26.1 7 2026-09-18 +C05849 InChIKey KUTXFBIHPWIDJQ-LKUDQCMESA-N Marvin 26.1 7 2026-09-18 +C05850 SMILE Cc1c(O)c2ccccc2c(O)c1[*] C11H9O2 0 Marvin 26.1 7 2026-09-18 +C05851 SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-18 +C05851 InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-18 +C05851 InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05852 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C05852 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C05852 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05853 SMILE OCCc1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +C05853 InChI InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 C8H10O 0 Marvin 26.1 7 2026-09-18 +C05853 InChIKey WRMNZCZEMHIOCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05855 SMILE OC\C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C15H20O7 0 Marvin 26.1 7 2026-09-18 +C05855 InChI InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-18 +C05855 InChIKey CRVXJSNSTGEXDX-HHMSBIESSA-N Marvin 26.1 7 2026-09-18 +C05856 SMILE Cc1c(CC=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H16N4OS 2 Marvin 26.1 7 2026-09-18 +C05856 InChI InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H16N4OS 2 Marvin 26.1 7 2026-09-18 +C05856 InChIKey YLTKXCQXTWMOIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C05892 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +C05892 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +C05892 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-18 +C05893 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +C05893 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +C05893 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-18 +C05894 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 +C05894 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 +C05894 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-18 +C05895 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 +C05895 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 +C05895 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-18 +C05897 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +C05897 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +C05897 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-18 +C05898 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +C05898 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +C05898 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-18 +C05901 SMILE Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 C14H12O4 0 Marvin 26.1 7 2026-09-18 +C05901 InChI InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ C14H12O4 0 Marvin 26.1 7 2026-09-18 +C05901 InChIKey CDRPUGZCRXZLFL-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +C05902 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +C05902 InChI InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +C05902 InChIKey VJJZJBUCDWKPLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05903 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C05903 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C05903 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05904 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1[O-] C15H10O5 0 Marvin 26.1 7 2026-09-18 +C05904 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 +C05904 InChIKey XVFMGWDSJLBXDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05905 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C05905 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C05905 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05906 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +C05906 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +C05906 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +C05907 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C05907 InChI InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C05907 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-18 +C05908 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C05908 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C05908 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05909 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O8 0 Marvin 26.1 7 2026-09-18 +C05909 InChI InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 C15H14O8 0 Marvin 26.1 7 2026-09-18 +C05909 InChIKey ZEACOKJOQLAYTD-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +C05911 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +C05911 InChI InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +C05911 InChIKey USQXPEWRYWRRJD-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C05912 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +C05912 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +C05912 InChIKey IGJXAXFFKKRFKU-ISRBKNAYSA-K Marvin 26.1 7 2026-09-18 +C05913 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +C05913 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +C05913 InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 +C05914 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 +C05915 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 +C05916 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 +C05917 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 +C05918 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O C20H26O 0 Marvin 26.1 7 2026-09-18 +C05918 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-18 +C05918 InChIKey QHNVWXUULMZJKD-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +C05919 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=O C20H26O 0 Marvin 26.1 7 2026-09-18 +C05919 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-18 +C05919 InChIKey QHNVWXUULMZJKD-IOUUIBBYSA-N Marvin 26.1 7 2026-09-18 +C05920 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=[*] C20H26 0 Marvin 26.1 7 2026-09-18 +C05921 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 +C05921 InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 +C05921 InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-18 +C05922 SMILE O[C@H]1[C@@H](O)[C@H]([NH2+]C2=C(N=C[O-])C(O)=NC(=[NH2+])[N-]2)O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C10H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 +C05922 InChI InChI=1S/C10H17N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H8-,11,12,13,14,15,16,19,20,21,22,23,24,25,26)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 +C05922 InChIKey DCDRZWPLOLPDAK-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 +C05923 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +C05923 InChI InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/p-3/t2-,4-,5-,8-/m1/s1 C9H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +C05923 InChIKey CRXOALRUOMUPMC-UMMCILCDSA-K Marvin 26.1 7 2026-09-18 +C05924 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 +C05924 InChI InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1 C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 +C05924 InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-L Marvin 26.1 7 2026-09-18 +C05925 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C05925 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C05925 InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +C05926 SMILE OC[C@@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +C05926 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6+/m1/s1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +C05926 InChIKey ZGVMPFVEKWHFKX-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +C05927 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 +C05927 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 +C05927 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-18 +C05928 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 +C05928 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H9,26,27,29,30,31,32,35,36,37,38,39,40,41,42,43)/p-3/t13-,15+,16+/m1/s1 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 +C05928 InChIKey NNEIIWORPRJQDU-KBMXLJTQSA-K Marvin 26.1 7 2026-09-18 +C05931 SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-18 +C05931 InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-18 +C05931 InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +C05932 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCC=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +C05932 InChI InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +C05932 InChIKey XTOKIEIBKARFSZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +C05933 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +C05933 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +C05933 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +C05936 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C05936 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C05936 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05938 SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +C05938 InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 +C05938 InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +C05939 SMILE [NH3+][C@@H](CCC([O-])=NN1CCC[C@@H]1C([O-])=O)C([O-])=O C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 +C05939 InChI InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-2/t6-,7+/m0/s1 C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 +C05939 InChIKey KWWHDNLMGLRNRN-NKWVEPMBSA-L Marvin 26.1 7 2026-09-18 +C05941 SMILE [NH3+]C[C@H](O)CC(=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +C05941 InChI InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 +C05941 InChIKey ICMJZHFYQVZYQN-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C05942 SMILE [O-]C(=O)c1ccc[nH]1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 +C05942 InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 +C05942 InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C05944 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCCO C9H18NO4 -1 Marvin 26.1 7 2026-09-18 +C05944 InChI InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/p-1/t7-/m0/s1 C9H18NO4 -1 Marvin 26.1 7 2026-09-18 +C05944 InChIKey SNPLKNRPJHDVJA-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C05945 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 +C05945 InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 +C05945 InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C05946 SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +C05946 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +C05946 InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +C05947 SMILE [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05947 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +C05947 InChIKey HBDWQSHEVMSFGY-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +C05949 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05949 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05949 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-18 +C05950 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 +C05950 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 +C05950 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-18 +C05951 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 +C05951 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 +C05951 InChIKey YEESKJGWJFYOOK-IJHYULJSSA-L Marvin 26.1 7 2026-09-18 +C05952 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +C05952 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +C05952 InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-18 +C05953 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05953 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05953 InChIKey MYHXHCUNDDAEOZ-FOSBLDSVSA-M Marvin 26.1 7 2026-09-18 +C05954 SMILE CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC([O-])=O)C(=O)CC1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05954 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05954 InChIKey PRFXRIUZNKLRHM-HKVRTXJWSA-M Marvin 26.1 7 2026-09-18 +C05955 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05955 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05955 InChIKey CMBOTAQMTNMTBD-KLASNZEFSA-M Marvin 26.1 7 2026-09-18 +C05956 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +C05956 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +C05956 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 +C05957 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05957 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05957 InChIKey UQOQENZZLBSFKO-POPPZSFYSA-M Marvin 26.1 7 2026-09-18 +C05958 SMILE CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05958 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C05958 InChIKey TUXFWOHFPFBNEJ-GJGHEGAFSA-M Marvin 26.1 7 2026-09-18 +C05959 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C05959 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C05959 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-18 +C05960 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C05960 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C05960 InChIKey LOLJEILMPWPILA-AMFHKTBMSA-M Marvin 26.1 7 2026-09-18 +C05961 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +C05961 InChI InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +C05961 InChIKey KFGOFTHODYBSGM-ZUNNJUQCSA-M Marvin 26.1 7 2026-09-18 +C05962 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +C05962 InChI InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +C05962 InChIKey ROUDCKODIMKLNO-CTBSXBMHSA-M Marvin 26.1 7 2026-09-18 +C05963 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +C05963 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +C05963 InChIKey XNRNNGPBEPRNAR-VTCRGFIFSA-M Marvin 26.1 7 2026-09-18 +C05964 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +C05964 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +C05964 InChIKey KJYIVXDPWBUJBQ-UHHGALCXSA-M Marvin 26.1 7 2026-09-18 +C05965 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C05965 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C05965 InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 +C05966 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C05966 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C05966 InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 +C05973 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +C05974 SMILE [NH3+][C@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 +C05976 SMILE [NH3+][C@@H]([*])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H15NO11P 0 Marvin 26.1 7 2026-09-18 +C05977 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])OC([*])=O C4H5O7P -2 Marvin 26.1 7 2026-09-18 +C05979 SMILE CCCO C3H8O 0 Marvin 26.1 7 2026-09-18 +C05979 InChI InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 C3H8O 0 Marvin 26.1 7 2026-09-18 +C05979 InChIKey BDERNNFJNOPAEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C05980 SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2 -2 Marvin 26.1 7 2026-09-18 +C05981 SMILE 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InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C05997 InChIKey WARAAVQLBVQAKL-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 +C05998 SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C05998 InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 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-1 Marvin 26.1 7 2026-09-18 +C06001 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +C06001 InChIKey DBXBTMSZEOQQDU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C06002 SMILE C[C@@H](C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +C06002 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +C06002 InChIKey VOKUMXABRRXHAR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C06006 SMILE CCC(O)(C(C)=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C06006 InChI InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C06006 InChIKey VUQLHQFKACOHNZ-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C06007 SMILE CCC(C)(O)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C06007 InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 +C06007 InChIKey PDGXJDXVGMHUIR-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 +C06008 SMILE CC[C@@H](C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C06008 InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +C06008 InChIKey JVQYSWDUAOAHFM-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +C06010 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C06010 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +C06010 InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C06011 SMILE [O-]S(=O)(=O)Nc1ccccc1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 +C06011 InChI InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 +C06011 InChIKey BEHLMOQXOSLGHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06017 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 +C06017 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10-,11+,12-,15+/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 +C06017 InChIKey WNUWWHMCMPDGLG-LHBOOPKSSA-J Marvin 26.1 7 2026-09-18 +C06018 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +C06018 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +C06018 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-18 +C06019 SMILE OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C06019 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +C06019 InChIKey UZYFNQCWJLIAKE-ZMIZWQJLSA-L Marvin 26.1 7 2026-09-18 +C06020 SMILE C[Co+]N1\C2=C([*])/C3=[NH+]\C(=C([*])/C4=N/C(=C([*])\C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])/C([*])([*])C4([*])[*])\C([*])([*])C3([*])[*] C20H4CoN4 2 Marvin 26.1 7 2026-09-18 +C06021 SMILE [Co]N1\C2=C([*])/C3=[NH+]\C(=C([*])/C4=N/C(=C([*])\C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])/C([*])([*])C4([*])[*])\C([*])([*])C3([*])[*] C19HCoN4 1 Marvin 26.1 7 2026-09-18 +C06022 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 +C06022 InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 +C06022 InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-18 +C06024 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 +C06024 InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 +C06024 InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-18 +C06025 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 +C06025 InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 +C06025 InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-18 +C06026 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 +C06026 InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 +C06026 InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-18 +C06027 SMILE C[C@H]([C@H](O)C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C06027 InChI InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t12-,13-,16+,17-,18-,19+,23-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C06027 InChIKey OTENCPQKSBPYCM-GQCNFOOOSA-H Marvin 26.1 7 2026-09-18 +C06028 SMILE C\C(=C/C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C06028 InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C06028 InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 +C06029 SMILE C[C@@H]([C@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C06029 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C06029 InChIKey NPYQJIHHTGFBLN-HRFVKAFMSA-L Marvin 26.1 7 2026-09-18 +C06030 SMILE C[C@H](C([O-])=O)C(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 +C06030 InChI InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2/t2-/m0/s1 C5H4O5 -2 Marvin 26.1 7 2026-09-18 +C06030 InChIKey CXJNNMFPXAHDPF-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +C06031 SMILE C[C@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C06031 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C06031 InChIKey NPYQJIHHTGFBLN-PWNYCUMCSA-L Marvin 26.1 7 2026-09-18 +C06032 SMILE C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C06032 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +C06032 InChIKey NPYQJIHHTGFBLN-STHAYSLISA-L Marvin 26.1 7 2026-09-18 +C06033 SMILE CC(O)(CC(=O)C([O-])=O)C([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 +C06033 InChI InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 +C06033 InChIKey YRWAMSXHYBBHFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C06034 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-18 +C06034 InChI InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-18 +C06034 InChIKey ONTAOGAXMOTXQW-DZSWIPIPSA-M Marvin 26.1 7 2026-09-18 +C06035 SMILE [O-]C(=O)C(=C)CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +C06035 InChI InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)/p-2 C6H4O5 -2 Marvin 26.1 7 2026-09-18 +C06035 InChIKey OARCEFMISOKEKI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C06036 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C23H36O20 0 Marvin 26.1 7 2026-09-18 +C06037 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +C06038 SMILE O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C12H15O11 0 Marvin 26.1 7 2026-09-18 +C06040 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +C06041 SMILE OC[C@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H32O20P -1 Marvin 26.1 7 2026-09-18 +C06042 SMILE 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InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +C06194 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +C06195 SMILE [O-]C1=NC=[NH+]C1 C3H4N2O 0 Marvin 26.1 7 2026-09-18 +C06195 InChI InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-18 +C06195 InChIKey CAAMSDWKXXPUJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06196 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +C06196 InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +C06196 InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 +C06197 SMILE 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InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/p-6/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H20N4O23P4 -6 Marvin 26.1 7 2026-09-18 +C06198 InChIKey NMLMACJWHPHKGR-NCOIDOBVSA-H Marvin 26.1 7 2026-09-18 +C06199 SMILE C[NH+](C)CCc1ccc(O)cc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C06199 InChI InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C06199 InChIKey KUBCEEMXQZUPDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06201 SMILE OC(CCC([O-])=O)\C=C(/O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 +C06201 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3- C7H8O6 -2 Marvin 26.1 7 2026-09-18 +C06201 InChIKey APNIDHDQYISZAE-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 +C06202 SMILE Oc1ccccc1C=O 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OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 0 Marvin 26.1 7 2026-09-18 +C06364 SMILE OC[C@H]1O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 +C06365 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +C06366 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 +C06366 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 +C06366 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C06367 SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 +C06367 InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 +C06367 InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C06368 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InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +C06371 InChIKey AXQLFFDZXPOFPO-FSGZUBPKSA-M Marvin 26.1 7 2026-09-18 +C06372 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +C06372 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +C06372 InChIKey HMQPEDMEOBLSQB-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 +C06373 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C06373 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C06373 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-18 +C06374 SMILE [O-]C(=O)c1ccccc1C(=O)N[*] C8H5NO3 -1 Marvin 26.1 7 2026-09-18 +C06376 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C06376 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C06376 InChIKey BRGMHAYQAZFZDJ-KEWYIRBNSA-K Marvin 26.1 7 2026-09-18 +C06377 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C06377 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C06377 InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 +C06378 SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +C06379 SMILE [O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O C6H6NO5 -2 Marvin 26.1 7 2026-09-18 +C06380 SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 +C06381 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH2+] C3H8N4O2 0 Marvin 26.1 7 2026-09-18 +C06381 InChI InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) C3H8N4O2 0 Marvin 26.1 7 2026-09-18 +C06381 InChIKey KQVLODRFGIKJHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06382 SMILE [O-]C(=[NH2+])NCNC([O-])=O C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 +C06382 InChI InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 +C06382 InChIKey HEQOQFYJHRGZCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06383 SMILE [NH3+]CNC([O-])=[NH2+] C2H8N3O 1 Marvin 26.1 7 2026-09-18 +C06383 InChI InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C2H8N3O 1 Marvin 26.1 7 2026-09-18 +C06383 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06384 SMILE OCNC([O-])=[NH2+] C2H6N2O2 0 Marvin 26.1 7 2026-09-18 +C06384 InChI InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C2H6N2O2 0 Marvin 26.1 7 2026-09-18 +C06384 InChIKey VGGLHLAESQEWCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06385 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH+]CNC([O-])=[NH2+] C5H12N6O3 0 Marvin 26.1 7 2026-09-18 +C06385 InChI InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14) C5H12N6O3 0 Marvin 26.1 7 2026-09-18 +C06385 InChIKey OKNSZPQWMKXIEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06386 SMILE [O-]C(=[NH2+])NC[NH+]=C([O-])NCNC([O-])=[NH+]CNC([O-])=[NH2+] C7H16N8O4 0 Marvin 26.1 7 2026-09-18 +C06386 InChI InChI=1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19) C7H16N8O4 0 Marvin 26.1 7 2026-09-18 +C06386 InChIKey NORSOBXRJTUXCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06387 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C06387 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C06387 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C06388 SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4 -1 Marvin 26.1 7 2026-09-18 +C06389 SMILE CC([*])C(O)=O C3H5O2 0 Marvin 26.1 7 2026-09-18 +C06390 SMILE CC(=O)[C@H]1[C@H](O)CC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C06390 InChI InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17?,18+,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C06390 InChIKey ZAKJZPQDUPCXSD-WQQCJBPISA-N Marvin 26.1 7 2026-09-18 +C06391 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O4 0 Marvin 26.1 7 2026-09-18 +C06391 InChI InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 +C06391 InChIKey CXDWHYOBSJTRJU-SRWWVFQWSA-N Marvin 26.1 7 2026-09-18 +C06392 SMILE CC(=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 +C06392 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18?,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C06392 InChIKey YLFRRPUBVUAHSR-LXQXBXIXSA-N Marvin 26.1 7 2026-09-18 +C06393 SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +C06393 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +C06393 InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06394 SMILE CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C06394 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C06394 InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N Marvin 26.1 7 2026-09-18 +C06395 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C06396 SMILE OC[C@@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C06397 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +C06397 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +C06397 InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-18 +C06398 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +C06398 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +C06398 InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-18 +C06399 SMILE C\C1=C2\NC([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 +C06399 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 +C06399 InChIKey ALLJLLMNGBKZLT-XTOXSSBSSA-I Marvin 26.1 7 2026-09-18 +C06403 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C06404 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2 1 Marvin 26.1 7 2026-09-18 +C06406 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 +C06406 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 +C06406 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-18 +C06407 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 +C06407 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 +C06407 InChIKey IOBDBIPWYQGVMM-VLMJWMIZSA-G Marvin 26.1 7 2026-09-18 +C06408 SMILE C[C@H]1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)(C5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 +C06408 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21-,25+,26+,27-,40?,41+,42-,43-,44-,45-/m0/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 +C06408 InChIKey IGCZFSMEIXUSJY-RATFVIFXSA-G Marvin 26.1 7 2026-09-18 +C06409 SMILE [*]NC(=O)[C@H](Cc1cnc[nH]1)NC([*])=O.C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+])\C1=C(C)/C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C69H98CoN17O16P 2 Marvin 26.1 7 2026-09-18 +C06410 SMILE [*]NC(=O)[C@H](Cc1cnc[nH]1)NC([*])=O.C[Co+]N1C2[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3cnc4cc(C)c(C)cc34)\C1=C(C)\C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O C70H101CoN17O16P 2 Marvin 26.1 7 2026-09-18 +C06413 SMILE c1ccc2ncccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-18 +C06413 InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-18 +C06413 InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06414 SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +C06414 InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +C06414 InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06415 SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +C06415 InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +C06415 InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06416 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 +C06416 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 +C06416 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G Marvin 26.1 7 2026-09-18 +C06417 SMILE CC(C)[C@@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C06417 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C06417 InChIKey KZSNJWFQEVHDMF-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +C06418 SMILE CC[C@@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C06418 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C06418 InChIKey AGPKZVBTJJNPAG-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 +C06419 SMILE [NH3+][C@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +C06419 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +C06419 InChIKey HNDVDQJCIGZPNO-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C06420 SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +C06420 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +C06420 InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +C06421 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C06421 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C06421 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N Marvin 26.1 7 2026-09-18 +C06422 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C06422 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C06422 InChIKey GUBGYTABKSRVRQ-QRZGKKJRSA-N Marvin 26.1 7 2026-09-18 +C06423 SMILE CCCCCCCC([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 +C06423 InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 +C06423 InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06424 SMILE CCCCCCCCCCCCCC([O-])=O C14H27O2 -1 Marvin 26.1 7 2026-09-18 +C06424 InChI InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 C14H27O2 -1 Marvin 26.1 7 2026-09-18 +C06424 InChIKey TUNFSRHWOTWDNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06425 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-18 +C06425 InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-18 +C06425 InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06426 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C06426 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12- C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C06426 InChIKey VZCCETWTMQHEPK-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +C06427 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C06427 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C06427 InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +C06428 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C06428 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C06428 InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +C06429 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-18 +C06429 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-18 +C06429 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 +C06430 SMILE O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-18 +C06430 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3-,4-,5+/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-18 +C06430 InChIKey UYUXSRADSPPKRZ-NEEWWZBLSA-N Marvin 26.1 7 2026-09-18 +C06432 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 +C06432 InChI InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-9/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 +C06432 InChIKey FOEDSVRZGQIXSP-XSOIKTQOSA-E Marvin 26.1 7 2026-09-18 +C06433 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2)[C@@H](O)[C@H]1O C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 +C06433 InChI InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 +C06433 InChIKey PTJTVELTWZMHPG-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +C06435 SMILE CCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C14H18N4O9P -1 Marvin 26.1 7 2026-09-18 +C06435 InChI InChI=1S/C14H19N4O9P/c1-2-3-8(19)27-28(23,24)25-4-7-10(20)11(21)14(26-7)18-6-17-9-12(18)15-5-16-13(9)22/h5-7,10-11,14,20-21H,2-4H2,1H3,(H,23,24)(H,15,16,22)/p-1/t7-,10-,11-,14-/m1/s1 C14H18N4O9P -1 Marvin 26.1 7 2026-09-18 +C06435 InChIKey OZEQQZFAGTZYSQ-FRJWGUMJSA-M Marvin 26.1 7 2026-09-18 +C06436 SMILE CCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C13H17N2O10P -2 Marvin 26.1 7 2026-09-18 +C06436 InChI InChI=1S/C13H19N2O10P/c1-2-3-9(17)25-26(21,22)23-6-7-10(18)11(19)12(24-7)15-5-4-8(16)14-13(15)20/h4-5,7,10-12,18-19H,2-3,6H2,1H3,(H,21,22)(H,14,16,20)/p-2/t7-,10-,11-,12-/m1/s1 C13H17N2O10P -2 Marvin 26.1 7 2026-09-18 +C06436 InChIKey LMOXEPLBUSTKOV-FAQVLOEFSA-L Marvin 26.1 7 2026-09-18 +C06437 SMILE OC(COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +C06438 SMILE 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0 Marvin 26.1 7 2026-09-18 +C06440 InChIKey JOGPHXUZRSLSAS-JJYYJPOSSA-N Marvin 26.1 7 2026-09-18 +C06441 SMILE O[C@H]1COC(O)(COP([O-])([O-])=O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C06441 InChI InChI=1S/C5H11O8P/c6-3-1-12-5(8,4(3)7)2-13-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/p-2/t3-,4+,5?/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C06441 InChIKey XALHHFQIICWKJR-PYHARJCCSA-L Marvin 26.1 7 2026-09-18 +C06442 SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +C06442 InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +C06442 InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C06443 SMILE ONC([*])=O CH2NO2 0 Marvin 26.1 7 2026-09-18 +C06444 SMILE OC(Nc1ccccc1)c1cccc(O)c1O C13H13NO3 0 Marvin 26.1 7 2026-09-18 +C06444 InChI InChI=1S/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H C13H13NO3 0 Marvin 26.1 7 2026-09-18 +C06444 InChIKey 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InChI=1S/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28) C20H26N2O7 0 Marvin 26.1 7 2026-09-18 +C06448 InChIKey PMQYPRBUOFBEAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06449 SMILE [NH3+]CC(CCCCN=C(O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O C20H28N3O6 1 Marvin 26.1 7 2026-09-18 +C06449 InChI InChI=1S/C20H27N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,23-27,29H,1-2,5,10-11,21H2,(H,22,28)/p+1 C20H28N3O6 1 Marvin 26.1 7 2026-09-18 +C06449 InChIKey HQEULXXQFICACJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06450 SMILE OC(=NCCCC[C@@H](CN=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C27H27N3O9 -2 Marvin 26.1 7 2026-09-18 +C06450 InChI InChI=1S/C27H29N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,31-36H,1-2,6,13-14H2,(H,28,37)(H,29,38)(H,30,39)/p-2/t15-/m0/s1 C27H27N3O9 -2 Marvin 26.1 7 2026-09-18 +C06450 InChIKey PQFUTLNOFNJSTL-HNNXBMFYSA-L Marvin 26.1 7 2026-09-18 +C06451 SMILE OCCP(O)([O-])=O C2H6O4P -1 Marvin 26.1 7 2026-09-18 +C06451 InChI InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1 C2H6O4P -1 Marvin 26.1 7 2026-09-18 +C06451 InChIKey SEHJHHHUIGULEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06452 SMILE C[C@H](O)CP(O)([O-])=O C3H8O4P -1 Marvin 26.1 7 2026-09-18 +C06452 InChI InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H8O4P -1 Marvin 26.1 7 2026-09-18 +C06452 InChIKey ZFVCONUOLQASEW-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C06453 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-18 +C06453 InChI InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-18 +C06453 InChIKey JEWJRMKHSMTXPP-UVKKECPRSA-L Marvin 26.1 7 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InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-3/t6-,7-,8-/m0/s1 C11H19N3O6P -3 Marvin 26.1 7 2026-09-18 +C06457 InChIKey GINJFDRNADDBIN-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 +C06459 SMILE C[N+](C)(C)CCP(O)([O-])=O C5H14NO3P 0 Marvin 26.1 7 2026-09-18 +C06459 InChI InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) C5H14NO3P 0 Marvin 26.1 7 2026-09-18 +C06459 InChIKey VCANKBLUHKRQLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06461 SMILE OC([*])C=O C2H3O2 0 Marvin 26.1 7 2026-09-18 +C06462 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)[C@@H](O)CCCC([O-])=O C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 +C06462 InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 +C06462 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-18 +C06463 SMILE O[C@@H]1COC(O)[C@H]1O C4H8O4 0 Marvin 26.1 7 2026-09-18 +C06463 InChI InChI=1S/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 +C06463 InChIKey FMAORJIQYMIRHF-BCDHYOAOSA-N Marvin 26.1 7 2026-09-18 +C06464 SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C06464 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C06464 InChIKey WQZGKKKJIJFFOK-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 +C06465 SMILE OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 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InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1 C9H10NO6P -2 Marvin 26.1 7 2026-09-18 +C06501 InChIKey DCWXELXMIBXGTH-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +C06502 SMILE NC1=C(N=C[O-])C(=[NH2+])[N-]C=[NH+]1 C5H7N5O 0 Marvin 26.1 7 2026-09-18 +C06502 InChI InChI=1S/C5H6N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H4-,6,7,8,9,10,11)/q-1/p+1 C5H7N5O 0 Marvin 26.1 7 2026-09-18 +C06502 InChIKey RVCMTHFQCIFETP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06503 SMILE C\C1=C2\NC([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 +C06503 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 +C06503 InChIKey BYLRAQWTUVCQLV-XTOXSSBSSA-I Marvin 26.1 7 2026-09-18 +C06504 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 +C06504 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 +C06504 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +C06505 SMILE [Co+].CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 +C06505 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 +C06505 InChIKey ZDKCFQXNBJZRSN-YYYLUSCNSA-J Marvin 26.1 7 2026-09-18 +C06506 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 +C06506 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 +C06506 InChIKey HEBYYDUTQOASHP-QOCQOLRHSA-K Marvin 26.1 7 2026-09-18 +C06507 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 +C06507 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 +C06507 InChIKey KYELSFIQKXKZKU-QOCQOLRHSA-K Marvin 26.1 7 2026-09-18 +C06508 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 +C06508 InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 +C06508 InChIKey KQZHSHCNBBCLJA-OCUXTBADSA-L Marvin 26.1 7 2026-09-18 +C06509 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 +C06509 InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 +C06509 InChIKey BDXYFOAFALQMTP-OCUXTBADSA-K Marvin 26.1 7 2026-09-18 +C06510 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 +C06510 InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49?,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 +C06510 InChIKey IQTYKHRKNGVJEO-KTPDRMMFSA-K Marvin 26.1 7 2026-09-18 +C06511 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +C06511 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +C06511 InChIKey FDABVSXGAMFQQH-LOYHVIPDSA-P Marvin 26.1 7 2026-09-18 +C06512 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C35H40N2O6 2 Marvin 26.1 7 2026-09-18 +C06512 InChI InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/p+2/t28-,29+/m0/s1 C35H40N2O6 2 Marvin 26.1 7 2026-09-18 +C06512 InChIKey MLNXJBWXCQOCIN-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 +C06513 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 +C06513 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28+/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 +C06513 InChIKey XGEAUXVPBXUBKN-WUFINQPMSA-P Marvin 26.1 7 2026-09-18 +C06514 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@H]6[NH+](C)CCc7c6cc(Oc1cc23)c(O)c7OC)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 +C06514 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/p+2/t28-,29+/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 +C06514 InChIKey ZVVVPJJQRQNTAT-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 +C06515 SMILE COc1cc2CC[NH+](C)C(Cc3ccc(Oc4cc(CC5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +C06515 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +C06515 InChIKey FDABVSXGAMFQQH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06516 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C06516 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C06516 InChIKey FVEMXQCEJGGXJB-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +C06517 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C06517 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C06517 InChIKey RHMGJTZOFARRHB-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +C06518 SMILE COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C06518 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C06518 InChIKey WQTCGADWPORGNB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C06520 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C06520 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C06520 InChIKey FVEMXQCEJGGXJB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C06521 SMILE C[NH+]1CCCC1CC(=O)CC1CCC[NH+]1C C13H26N2O 2 Marvin 26.1 7 2026-09-18 +C06521 InChI InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2 C13H26N2O 2 Marvin 26.1 7 2026-09-18 +C06521 InChIKey ZEBIACKKLGVLFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06522 SMILE O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 +C06522 InChI InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 +C06522 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-O Marvin 26.1 7 2026-09-18 +C06523 SMILE CCC[C@H]1CCCC[NH2+]1 C8H18N 1 Marvin 26.1 7 2026-09-18 +C06523 InChI InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1 C8H18N 1 Marvin 26.1 7 2026-09-18 +C06523 InChIKey NDNUANOUGZGEPO-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C06524 SMILE C1C[NH2+]C(C1)c1cccnc1 C9H13N2 1 Marvin 26.1 7 2026-09-18 +C06524 InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1 C9H13N2 1 Marvin 26.1 7 2026-09-18 +C06524 InChIKey MYKUKUCHPMASKF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06525 SMILE C=Cc1cncc2C(=O)OCCc12 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +C06525 InChI InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +C06525 InChIKey DFNZYFAJQPLJFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06526 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +C06526 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14?,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +C06526 InChIKey LOUPRKONTZGTKE-LFDRZELQSA-O Marvin 26.1 7 2026-09-18 +C06527 SMILE COc1ccc2nccc([C@H](O)[C@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +C06527 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14?,19-,20+/m1/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +C06527 InChIKey LOUPRKONTZGTKE-ROBKBVBWSA-O Marvin 26.1 7 2026-09-18 +C06528 SMILE O[C@H]([C@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccccc12 C19H23N2O 1 Marvin 26.1 7 2026-09-18 +C06528 InChI InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18+,19-/m0/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-18 +C06528 InChIKey KMPWYEUPVWOPIM-FGVBSWQGSA-O Marvin 26.1 7 2026-09-18 +C06530 SMILE O[C@@H]([C@@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccc(O)cc12 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 +C06530 InChI InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/p+1/t12?,13?,18-,19+/m0/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 +C06530 InChIKey VJFMSYZSFUWQPZ-KBUGRDCFSA-O Marvin 26.1 7 2026-09-18 +C06531 SMILE CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CC[C@@H]1COC(=O)C=C31 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C06531 InChI InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/p+1/t11-,13+,16+/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C06531 InChIKey IXPDLJKEPLTCOU-FFSVYQOJSA-O Marvin 26.1 7 2026-09-18 +C06532 SMILE CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CCC1=C3CC(=O)OC1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C06532 InChI InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/t13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C06532 InChIKey PXWINCSLFXUWBZ-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 +C06533 SMILE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +C06533 InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +C06533 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06534 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O C21H24NO5 1 Marvin 26.1 7 2026-09-18 +C06534 InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 +C06534 InChIKey GVGLGOZIDCSQPN-PVHGPHFFSA-O Marvin 26.1 7 2026-09-18 +C06535 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 C15H20N3O2 -1 Marvin 26.1 7 2026-09-18 +C06535 InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p-1/t13-,15+/m1/s1 C15H20N3O2 -1 Marvin 26.1 7 2026-09-18 +C06535 InChIKey PIJVFDBKTWXHHD-HIFRSBDPSA-M Marvin 26.1 7 2026-09-18 +C06536 SMILE COc1ccc2c3CC[NH+]=C(C)c3[nH]c2c1 C13H15N2O 1 Marvin 26.1 7 2026-09-18 +C06536 InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3/p+1 C13H15N2O 1 Marvin 26.1 7 2026-09-18 +C06536 InChIKey RERZNCLIYCABFS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06537 SMILE CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21 C12H13N2O 1 Marvin 26.1 7 2026-09-18 +C06537 InChI InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3/p+1 C12H13N2O 1 Marvin 26.1 7 2026-09-18 +C06537 InChIKey RHVPEFQDYMMNSY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06538 SMILE COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc21 C13H13N2O 1 Marvin 26.1 7 2026-09-18 +C06538 InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/p+1 C13H13N2O 1 Marvin 26.1 7 2026-09-18 +C06538 InChIKey BXNJHAXVSOCGBA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06539 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 C33H41N2O9 1 Marvin 26.1 7 2026-09-18 +C06539 InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22+,24-,27-,28+,31+/m1/s1 C33H41N2O9 1 Marvin 26.1 7 2026-09-18 +C06539 InChIKey QEVHRUUCFGRFIF-MDEJGZGSSA-O Marvin 26.1 7 2026-09-18 +C06540 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1 C35H43N2O9 1 Marvin 26.1 7 2026-09-18 +C06540 InChI InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 C35H43N2O9 1 Marvin 26.1 7 2026-09-18 +C06540 InChIKey SZLZWPPUNLXJEA-QEGASFHISA-O Marvin 26.1 7 2026-09-18 +C06541 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 C32H39N2O8 1 Marvin 26.1 7 2026-09-18 +C06541 InChI InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23-,26-,27+,30+/m1/s1 C32H39N2O8 1 Marvin 26.1 7 2026-09-18 +C06541 InChIKey CVBMAZKKCSYWQR-WCGOZPBSSA-O Marvin 26.1 7 2026-09-18 +C06542 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1CC2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +C06542 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14?,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +C06542 InChIKey CJDRUOGAGYHKKD-UORGRDHFSA-O Marvin 26.1 7 2026-09-18 +C06543 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 +C06543 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 +C06543 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-18 +C06544 SMILE COc1ccc(cc1OC)C(=O)OC1CCC2(C)C3CCC4[C@]5(O)C[C@H](O)[C@@]6(O)C(C[NH+]7CC(C)CCC7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O C36H52NO11 1 Marvin 26.1 7 2026-09-18 +C06544 InChI InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/p+1/t19?,23?,24?,25?,26?,27-,28?,30?,31+,32+,33+,34+,35-,36?/m0/s1 C36H52NO11 1 Marvin 26.1 7 2026-09-18 +C06544 InChIKey FVECELJHCSPHKY-YMGGHJJTSA-O Marvin 26.1 7 2026-09-18 +C06545 SMILE C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C[NH+]1C)[NH+](C)C C24H42N2 2 Marvin 26.1 7 2026-09-18 +C06545 InChI InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 C24H42N2 2 Marvin 26.1 7 2026-09-18 +C06545 InChIKey GPLGAQQQNWMVMM-MYAJQUOBSA-P Marvin 26.1 7 2026-09-18 +C06546 SMILE COc1cc(CC[NH3+])cc(OC)c1OC C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C06546 InChI InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C06546 InChIKey RHCSKNNOAZULRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06547 SMILE C=C C2H4 0 Marvin 26.1 7 2026-09-18 +C06547 InChI InChI=1S/C2H4/c1-2/h1-2H2 C2H4 0 Marvin 26.1 7 2026-09-18 +C06547 InChIKey VGGSQFUCUMXWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06548 SMILE C1CO1 C2H4O 0 Marvin 26.1 7 2026-09-18 +C06548 InChI InChI=1S/C2H4O/c1-2-3-1/h1-2H2 C2H4O 0 Marvin 26.1 7 2026-09-18 +C06548 InChIKey IAYPIBMASNFSPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06550 SMILE O[As]([O-])(=O)CC([O-])=O C2H3AsO5 -2 Marvin 26.1 7 2026-09-18 +C06550 InChI InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-2 C2H3AsO5 -2 Marvin 26.1 7 2026-09-18 +C06550 InChIKey SIYRQHPXBLWQRE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C06551 SMILE CC[NH+]=C1NC([N-]C(Cl)=N1)=[NH+]C(C)C C8H15ClN5 1 Marvin 26.1 7 2026-09-18 +C06551 InChI InChI=1S/C8H13ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-,10,11,12,13,14)/q-1/p+2 C8H15ClN5 1 Marvin 26.1 7 2026-09-18 +C06551 InChIKey LFYMQTRQLHZFFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06552 SMILE CC[NH+]=C1NC([N-]C([O-])=N1)=[NH+]C(C)C C8H15N5O 0 Marvin 26.1 7 2026-09-18 +C06552 InChI InChI=1S/C8H14N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H2-,9,10,11,12,13,14)/q-1/p+1 C8H15N5O 0 Marvin 26.1 7 2026-09-18 +C06552 InChIKey OFVROLSWOFXEEB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06553 SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 +C06553 InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 +C06553 InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06554 SMILE Oc1nc(O)nc(O)n1 C3H3N3O3 0 Marvin 26.1 7 2026-09-18 +C06554 InChI InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C3H3N3O3 0 Marvin 26.1 7 2026-09-18 +C06554 InChIKey ZFSLODLOARCGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06555 SMILE [O-]C(=[NH2+])NC([O-])=[NH2+] C2H5N3O2 0 Marvin 26.1 7 2026-09-18 +C06555 InChI InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) C2H5N3O2 0 Marvin 26.1 7 2026-09-18 +C06555 InChIKey OHJMTUPIZMNBFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06556 SMILE CC[NH+]=C1[N-]C(Cl)=NC(=[NH2+])[N-]1 C5H8ClN5 0 Marvin 26.1 7 2026-09-18 +C06556 InChI InChI=1S/C5H6ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H-2,7,8,9,10,11)/q-2/p+2 C5H8ClN5 0 Marvin 26.1 7 2026-09-18 +C06556 InChIKey JRWDDHRQVMPFST-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06557 SMILE CC[NH+]=C1NC([O-])=NC(=[NH2+])N1 C5H10N5O 1 Marvin 26.1 7 2026-09-18 +C06557 InChI InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/p+1 C5H10N5O 1 Marvin 26.1 7 2026-09-18 +C06557 InChIKey XRVCXZWINJOORX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06558 SMILE CCN=C1N=C([O-])[N-]C([O-])=[NH+]1 C5H6N4O2 -2 Marvin 26.1 7 2026-09-18 +C06558 InChI InChI=1S/C5H7N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H2-,6,7,8,9,10,11)/q-1/p-1 C5H6N4O2 -2 Marvin 26.1 7 2026-09-18 +C06558 InChIKey ROQZMDOASJFFKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06559 SMILE CC(C)[NH+]=C1[N-]C(Cl)=NC(=[NH2+])[N-]1 C6H10ClN5 0 Marvin 26.1 7 2026-09-18 +C06559 InChI InChI=1S/C6H8ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H-2,8,9,10,11,12)/q-2/p+2 C6H10ClN5 0 Marvin 26.1 7 2026-09-18 +C06559 InChIKey QNWBLYVYTPEAHC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06560 SMILE ClC1=NC(=[NH2+])NC(=[NH2+])[N-]1 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 +C06560 InChI InChI=1S/C3H3ClN5/c4-1-7-2(5)9-3(6)8-1/h(H3-,5,6,7,8,9)/q-1/p+2 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 +C06560 InChIKey XDICSJKJDZWKIB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06561 SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C06561 InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 +C06561 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 +C06562 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C06562 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C06562 InChIKey PFTAWBLQPZVEMU-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 +C06563 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C06563 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C06563 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06564 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +C06564 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8-,9+,11-/m1/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +C06564 InChIKey MIFYHUACUWQUKT-GPUHXXMPSA-L Marvin 26.1 7 2026-09-18 +C06565 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +C06565 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +C06565 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 +C06566 SMILE CO[C@]1(N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H19N4O9S -3 Marvin 26.1 7 2026-09-18 +C06566 InChI InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/p-3/t8-,14-,16+/m1/s1 C16H19N4O9S -3 Marvin 26.1 7 2026-09-18 +C06566 InChIKey LXWBXEWUSAABOA-VXSYNFHWSA-K Marvin 26.1 7 2026-09-18 +C06567 SMILE CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H]([NH2+][*])C([O-])=O C8H12N2O4S -1 Marvin 26.1 7 2026-09-18 +C06568 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)C([O-])=O C15H17N4O8S -3 Marvin 26.1 7 2026-09-18 +C06568 InChI InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-3/t7-,9-,12-/m1/s1 C15H17N4O8S -3 Marvin 26.1 7 2026-09-18 +C06568 InChIKey LSRDVUINCBDNAZ-JWKOBGCHSA-K Marvin 26.1 7 2026-09-18 +C06569 SMILE [NH3+][C@H](CCCC([O-])=N[C@@]1(O)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)C([O-])=O C15H17N4O9S -3 Marvin 26.1 7 2026-09-18 +C06569 InChI InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-3/t7-,13-,15+/m1/s1 C15H17N4O9S -3 Marvin 26.1 7 2026-09-18 +C06569 InChIKey JMCGENBWRIPSAH-LNSLMCEBSA-K Marvin 26.1 7 2026-09-18 +C06570 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H24N2O8 0 Marvin 26.1 7 2026-09-18 +C06570 InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C22H24N2O8 0 Marvin 26.1 7 2026-09-18 +C06570 InChIKey OFVLGDICTFRJMM-WESIUVDSSA-N Marvin 26.1 7 2026-09-18 +C06571 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +C06571 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +C06571 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-18 +C06572 SMILE C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CCC=CC=CC=CC=C2)C([O-])=O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H75NO17 0 Marvin 26.1 7 2026-09-18 +C06572 InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1 C47H75NO17 0 Marvin 26.1 7 2026-09-18 +C06572 InChIKey ZDFDJJJGIRGMBE-AFARJNEBSA-N Marvin 26.1 7 2026-09-18 +C06573 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H73NO17 0 Marvin 26.1 7 2026-09-18 +C06573 InChI InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H73NO17 0 Marvin 26.1 7 2026-09-18 +C06573 InChIKey APKFDSVGJQXUKY-INPOYWNPSA-N Marvin 26.1 7 2026-09-18 +C06574 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 +C06574 InChI InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 +C06574 InChIKey AVKUERGKIZMTKX-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 +C06575 SMILE CC(C)c1ccc(C)cc1 C10H14 0 Marvin 26.1 7 2026-09-18 +C06575 InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 C10H14 0 Marvin 26.1 7 2026-09-18 +C06575 InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06576 SMILE CC(C)c1ccc(CO)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C06576 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C06576 InChIKey OIGWAXDAPKFNCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06577 SMILE CC(C)c1ccc(C=O)cc1 C10H12O 0 Marvin 26.1 7 2026-09-18 +C06577 InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 C10H12O 0 Marvin 26.1 7 2026-09-18 +C06577 InChIKey WTWBUQJHJGUZCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06578 SMILE CC(C)c1ccc(cc1)C([O-])=O C10H11O2 -1 Marvin 26.1 7 2026-09-18 +C06578 InChI InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1 C10H11O2 -1 Marvin 26.1 7 2026-09-18 +C06578 InChIKey CKMXAIVXVKGGFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06579 SMILE CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 +C06579 InChI InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 +C06579 InChIKey BUZNWVREDOAOGD-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 +C06580 SMILE CC(C)c1ccc(C([O-])=O)c(O)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-18 +C06580 InChI InChI=1S/C10H12O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,11-12H,1-2H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-18 +C06580 InChIKey ZHDLAGPONFNQMZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06581 SMILE CC(C)C(=O)\C=C/C(/C([O-])=O)=C(/O)C([O-])=O C10H10O6 -2 Marvin 26.1 7 2026-09-18 +C06581 InChI InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3-,8-6- C10H10O6 -2 Marvin 26.1 7 2026-09-18 +C06581 InChIKey QIADQBIXDULDTJ-XYMCEGRYSA-L Marvin 26.1 7 2026-09-18 +C06582 SMILE CC(C)C(=O)\C=C/C=C(/O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C06582 InChI 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InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1 C36H66NO13 1 Marvin 26.1 7 2026-09-18 +C06616 InChIKey MWFRKHPRXPSWNT-QNPWSHAKSA-O Marvin 26.1 7 2026-09-18 +C06620 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C06620 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C06620 InChIKey FHKRUUVTZNTHKJ-NJIBTWPXSA-K Marvin 26.1 7 2026-09-18 +C06622 SMILE 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InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 +C06629 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06630 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C28H50O10 0 Marvin 26.1 7 2026-09-18 +C06630 InChI InChI=1S/C28H50O10/c1-10-19-14(3)22(30)15(4)21(29)13(2)11-27(8,34)24(31)16(5)23(17(6)26(33)37-19)38-20-12-28(9,35)25(32)18(7)36-20/h13-20,22-25,30-32,34-35H,10-12H2,1-9H3/t13-,14+,15+,16+,17-,18+,19-,20+,22+,23+,24-,25+,27-,28-/m1/s1 C28H50O10 0 Marvin 26.1 7 2026-09-18 +C06630 InChIKey WWWXDCNRNMZGEN-UPOWUTDQSA-N Marvin 26.1 7 2026-09-18 +C06633 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C36H66NO12 1 Marvin 26.1 7 2026-09-18 +C06633 InChI InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C36H66NO12 1 Marvin 26.1 7 2026-09-18 +C06633 InChIKey CLQUUOKNEOQBSW-KEGKUKQHSA-O Marvin 26.1 7 2026-09-18 +C06634 SMILE CC[C@H]1OC(=O)[C@@H]2COC3(C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)O[C@H]2[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H66NO14 1 Marvin 26.1 7 2026-09-18 +C06634 InChI InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33+,34-,35-,36-,37?/m1/s1 C37H66NO14 1 Marvin 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C14H9Cl3 0 Marvin 26.1 7 2026-09-18 +C06637 InChIKey LNKQQZFLNUVWQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06638 SMILE ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H11Cl3 0 Marvin 26.1 7 2026-09-18 +C06638 InChI InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2 C14H11Cl3 0 Marvin 26.1 7 2026-09-18 +C06638 InChIKey CHBOSHOWERDCMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06639 SMILE OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H12Cl2O 0 Marvin 26.1 7 2026-09-18 +C06639 InChI InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2 C14H12Cl2O 0 Marvin 26.1 7 2026-09-18 +C06639 InChIKey ZVIDYKRNLNAXFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06640 SMILE [O-]C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 +C06640 InChI InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)/p-1 C14H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 +C06640 InChIKey YIOCIFXUGBYCJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06641 SMILE Clc1ccc(Cc2ccc(Cl)cc2)cc1 C13H10Cl2 0 Marvin 26.1 7 2026-09-18 +C06641 InChI InChI=1S/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2 C13H10Cl2 0 Marvin 26.1 7 2026-09-18 +C06641 InChIKey LQGSWLJZAKVBJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06642 SMILE Clc1ccc(cc1)C(=C)c1ccc(Cl)cc1 C14H10Cl2 0 Marvin 26.1 7 2026-09-18 +C06642 InChI InChI=1S/C14H10Cl2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-9H,1H2 C14H10Cl2 0 Marvin 26.1 7 2026-09-18 +C06642 InChIKey IEAUXBMXWDAYID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06643 SMILE Clc1ccc(cc1)C(=O)c1ccc(Cl)cc1 C13H8Cl2O 0 Marvin 26.1 7 2026-09-18 +C06643 InChI InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H C13H8Cl2O 0 Marvin 26.1 7 2026-09-18 +C06643 InChIKey OKISUZLXOYGIFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06644 SMILE Oc1c(Cl)ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)c1O C14H8Cl4O2 0 Marvin 26.1 7 2026-09-18 +C06644 InChI 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Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 +C06654 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 +C06654 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-18 +C06655 SMILE NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +C06655 InChI InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +C06655 InChIKey OHWCFZJEIHZWMN-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C06656 SMILE NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O C9H16N4O3 0 Marvin 26.1 7 2026-09-18 +C06656 InChI InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 C9H16N4O3 0 Marvin 26.1 7 2026-09-18 +C06656 InChIKey UYADDEKIZFRINK-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C06657 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C9H16N4O4 0 Marvin 26.1 7 2026-09-18 +C06657 InChI InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1 C9H16N4O4 0 Marvin 26.1 7 2026-09-18 +C06657 InChIKey MPNWPLYZGCKKFY-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 +C06658 SMILE [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +C06658 InChI InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +C06658 InChIKey NMCINKPVAOXDJH-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 +C06659 SMILE [NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H12N2O4 0 Marvin 26.1 7 2026-09-18 +C06659 InChI InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1 C8H12N2O4 0 Marvin 26.1 7 2026-09-18 +C06659 InChIKey BONQGFBLZGPXMG-PIYBLCFFSA-N Marvin 26.1 7 2026-09-18 +C06660 SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +C06660 InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +C06660 InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-18 +C06661 SMILE [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O C8H6NO5 -1 Marvin 26.1 7 2026-09-18 +C06661 InChI InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H6NO5 -1 Marvin 26.1 7 2026-09-18 +C06661 InChIKey NABDJFSYSZIMMH-PBFISZAISA-M Marvin 26.1 7 2026-09-18 +C06662 SMILE OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O C8H8NO5 -1 Marvin 26.1 7 2026-09-18 +C06662 InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H8NO5 -1 Marvin 26.1 7 2026-09-18 +C06662 InChIKey HZZVJAQRINQKSD-PBFISZAISA-M Marvin 26.1 7 2026-09-18 +C06663 SMILE C[C@H](O)[C@H]1[C@H]2CC(S[*])=C(N2C1=O)C([O-])=O C9H9NO4S -1 Marvin 26.1 7 2026-09-18 +C06664 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H16N2O4S 0 Marvin 26.1 7 2026-09-18 +C06664 InChI InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1 C11H16N2O4S 0 Marvin 26.1 7 2026-09-18 +C06664 InChIKey WKDDRNSBRWANNC-ATRFCDNQSA-N Marvin 26.1 7 2026-09-18 +C06665 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=[NH2+])=C(N2C1=O)C([O-])=O C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 +C06665 InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 +C06665 InChIKey ZSKVGTPCRGIANV-ZXFLCMHBSA-N Marvin 26.1 7 2026-09-18 +C06667 SMILE [NH3+]C(C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C16H21N4O9 -1 Marvin 26.1 7 2026-09-18 +C06667 InChI InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/p-1/t5-,6-,9+,10+,11?,12?,13?,14?/m1/s1 C16H21N4O9 -1 Marvin 26.1 7 2026-09-18 +C06667 InChIKey SAFJOTXIKNUGOJ-LNWOBJSJSA-M Marvin 26.1 7 2026-09-18 +C06668 SMILE CC(C)C([NH3+])C([O-])=NC(C(O)C[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C14H22N3O6 -1 Marvin 26.1 7 2026-09-18 +C06668 InChI InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/p-1/t7-,8?,10-,11?,12?/m0/s1 C14H22N3O6 -1 Marvin 26.1 7 2026-09-18 +C06668 InChIKey YCGXMNQNHBKSKZ-JVYUANJDSA-M Marvin 26.1 7 2026-09-18 +C06669 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C06669 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C06669 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +C06670 SMILE [O-]C(=O)c1ccc(Cl)cc1Cl C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 +C06670 InChI InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 +C06670 InChIKey ATCRIUVQKHMXSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06671 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C06671 InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C06671 InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C06672 SMILE COc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C06672 InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C06672 InChIKey WKOLLVMJNQIZCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06673 SMILE [O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O C13H8N2O5S -2 Marvin 26.1 7 2026-09-18 +C06673 InChI InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+ C13H8N2O5S -2 Marvin 26.1 7 2026-09-18 +C06673 InChIKey IDPOSZGKQSRDFE-CCEZHUSRSA-L Marvin 26.1 7 2026-09-18 +C06674 SMILE Oc1ccc(cc1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-18 +C06674 InChI InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-18 +C06674 InChIKey LTPDITOEDOAWRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06675 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/S([O-])(=O)=O C6H3O7S -3 Marvin 26.1 7 2026-09-18 +C06675 InChI InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C6H3O7S -3 Marvin 26.1 7 2026-09-18 +C06675 InChIKey WEJLTUKIYDTEKT-BXTBVDPRSA-K Marvin 26.1 7 2026-09-18 +C06676 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 +C06676 InChI InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2 C6H4O7S -2 Marvin 26.1 7 2026-09-18 +C06676 InChIKey WEEOYKXHMIPYQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C06677 SMILE Cc1ccc(cc1)S([O-])(=O)=O C7H7O3S -1 Marvin 26.1 7 2026-09-18 +C06677 InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O3S -1 Marvin 26.1 7 2026-09-18 +C06677 InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06678 SMILE OCc1ccc(cc1)S([O-])(=O)=O C7H7O4S -1 Marvin 26.1 7 2026-09-18 +C06678 InChI InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 +C06678 InChIKey VVQVMHASNBSOOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06679 SMILE [O-]S(=O)(=O)c1ccc(C=O)cc1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 +C06679 InChI InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 +C06679 InChIKey XSAOGXMGZVFIIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06680 SMILE Oc1ccc(C([O-])=O)c(c1)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-18 +C06680 InChI InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-18 +C06680 InChIKey MWRVRCAFWBBXTL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C06681 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC([O-])=N)C(=O)C(N)=C(C)C1=O C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 +C06681 InChI InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/p-1/t6-,7+,13+,15-/m1/s1 C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 +C06681 InChIKey NWIBSHFKIJFRCO-WUDYKRTCSA-M Marvin 26.1 7 2026-09-18 +C06682 SMILE [NH3+]C1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +C06682 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +C06682 InChIKey DYDCUQKUCUHJBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06683 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)[N-]N3C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C18H16N8O7S3 -2 Marvin 26.1 7 2026-09-18 +C06683 InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/b24-8-/t9-,15-/m1/s1 C18H16N8O7S3 -2 Marvin 26.1 7 2026-09-18 +C06683 InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-L Marvin 26.1 7 2026-09-18 +C06684 SMILE CC(C)[C@H]1OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)C(N=C1[O-])C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C C54H84N6O18 -6 Marvin 26.1 7 2026-09-18 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InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 C17H17ClO6 0 Marvin 26.1 7 2026-09-18 +C06686 InChIKey DDUHZTYCFQRHIY-RBHXEPJQSA-N Marvin 26.1 7 2026-09-18 +C06687 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1 C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 +C06687 InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 +C06687 InChIKey OGJPXUAPXNRGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06688 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H58N4O12 0 Marvin 26.1 7 2026-09-18 +C06688 InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 C43H58N4O12 0 Marvin 26.1 7 2026-09-18 +C06688 InChIKey JQXXHWHPUNPDRT-WLSIYKJHSA-N Marvin 26.1 7 2026-09-18 +C06689 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 +C06689 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 +C06689 InChIKey MYPYJXKWCTUITO-LYRMYLQWSA-H Marvin 26.1 7 2026-09-18 +C06690 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O18 0 Marvin 26.1 7 2026-09-18 +C06690 InChI InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O18 0 Marvin 26.1 7 2026-09-18 +C06690 InChIKey YKSVGLFNJPQDJE-NINSUVFSSA-N Marvin 26.1 7 2026-09-18 +C06691 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)c(cc(O)c1C2=O)-c1cc(O)c2C(=O)C3=C([C@@H](C)O[C@H](CC([O-])=O)C3)C(=O)c2c1O C32H24O14 -2 Marvin 26.1 7 2026-09-18 +C06691 InChI InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/t9-,10-,11+,12+/m1/s1 C32H24O14 -2 Marvin 26.1 7 2026-09-18 +C06691 InChIKey VTIKDEXOEJDMJP-WYUUTHIRSA-L Marvin 26.1 7 2026-09-18 +C06692 SMILE [NH3+]C(C(O)C(O)COC([O-])=N)C([O-])=NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(CO)C([O-])=NC1=O)C([O-])=O C17H22N5O13 -3 Marvin 26.1 7 2026-09-18 +C06692 InChI InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/p-3/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1 C17H22N5O13 -3 Marvin 26.1 7 2026-09-18 +C06692 InChIKey YFZNSPMAOIVQRP-KHZLDBTCSA-K Marvin 26.1 7 2026-09-18 +C06693 SMILE CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C C36H61O11 -1 Marvin 26.1 7 2026-09-18 +C06693 InChI InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/p-1/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 C36H61O11 -1 Marvin 26.1 7 2026-09-18 +C06693 InChIKey GAOZTHIDHYLHMS-KEOBGNEYSA-M Marvin 26.1 7 2026-09-18 +C06694 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-18 +C06694 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-18 +C06694 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-18 +C06695 SMILE [O-]C1=NCCO1 C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +C06695 InChI InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)/p-1 C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +C06695 InChIKey IZXIZTKNFFYFOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06696 SMILE [Pb] Pb 0 Marvin 26.1 7 2026-09-18 +C06696 InChI InChI=1S/Pb.2H Pb 0 Marvin 26.1 7 2026-09-18 +C06696 InChIKey FOSOXHMVHOGFCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06697 SMILE O[As](O)[O-] AsH2O3 -1 Marvin 26.1 7 2026-09-18 +C06697 InChI InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 AsH2O3 -1 Marvin 26.1 7 2026-09-18 +C06697 InChIKey AQLMHYSWFMLWBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06701 SMILE OP([O-])=O H2O3P -1 Marvin 26.1 7 2026-09-18 +C06701 InChI InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1 H2O3P -1 Marvin 26.1 7 2026-09-18 +C06701 InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06710 SMILE [Ag] Ag 0 Marvin 26.1 7 2026-09-18 +C06710 InChI InChI=1S/Ag Ag 0 Marvin 26.1 7 2026-09-18 +C06710 InChIKey BQCADISMDOOEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06711 SMILE OC1c2ccccc2-c2ccccc12 C13H10O 0 Marvin 26.1 7 2026-09-18 +C06711 InChI InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H C13H10O 0 Marvin 26.1 7 2026-09-18 +C06711 InChIKey AFMVESZOYKHDBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06712 SMILE O=C1c2ccccc2-c2ccccc12 C13H8O 0 Marvin 26.1 7 2026-09-18 +C06712 InChI InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H C13H8O 0 Marvin 26.1 7 2026-09-18 +C06712 InChIKey YLQWCDOCJODRMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06714 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C06714 InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C06714 InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-18 +C06715 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C06715 InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C06715 InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +C06717 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 +C06717 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 +C06717 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-18 +C06718 SMILE CC([O-])=N[C@@H](CSC=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H28N2O13S -2 Marvin 26.1 7 2026-09-18 +C06718 InChI InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H28N2O13S -2 Marvin 26.1 7 2026-09-18 +C06718 InChIKey JFPVMCRFDBEEHF-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 +C06719 SMILE OC1CC([O-])=CC(=O)C1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 +C06719 InChI InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2/p-1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 +C06719 InChIKey JUOPGIRJUCFNBD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06720 SMILE CC1=CC=C[C@@](O)([C@H]1O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 +C06720 InChI InChI=1S/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1 C8H9O4 -1 Marvin 26.1 7 2026-09-18 +C06720 InChIKey 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InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40- C44H72O12 0 Marvin 26.1 7 2026-09-18 +C06764 InChIKey NKNPHSJWQZXWIX-DCVDGXQQSA-N Marvin 26.1 7 2026-09-18 +C06765 SMILE C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]3[C@@H](OP([O-])(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)C\C=C(/C)CCC=C(C)C)C([O-])=O)O[C@H](C([O-])=O)[C@@](C)(O)[C@@H]3OC([O-])=N)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=NC1=C([O-])CCC1=O C69H99N4O35P -8 Marvin 26.1 7 2026-09-18 +C06765 InChI 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InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C34H32ClFeN4O4 0 Marvin 26.1 7 2026-09-18 +C06767 InChIKey MTPVJAMZSWIGLZ-HXFTUNQESA-K Marvin 26.1 7 2026-09-18 +C06769 SMILE C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38N5O11 -1 Marvin 26.1 7 2026-09-18 +C06769 InChI InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/p-1/t18-,19+,26+,27-/m0/s1 C35H38N5O11 -1 Marvin 26.1 7 2026-09-18 +C06769 InChIKey LLMKLMMXMOTPRU-YOAXHERRSA-M Marvin 26.1 7 2026-09-18 +C06770 SMILE CC(C)C1N=C([O-])C(N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(N=C5[O-])C(C)C)C4=Nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O C62H83N12O16 -3 Marvin 26.1 7 2026-09-18 +C06770 InChI InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/p-3 C62H83N12O16 -3 Marvin 26.1 7 2026-09-18 +C06770 InChIKey RJURFGZVJUQBHK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C06771 SMILE OCC[NH+](CCO)CCO C6H16NO3 1 Marvin 26.1 7 2026-09-18 +C06771 InChI InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 C6H16NO3 1 Marvin 26.1 7 2026-09-18 +C06771 InChIKey GSEJCLTVZPLZKY-UHFFFAOYSA-O Marvin 26.1 7 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InChI=1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/p-1/t19-,23-/m0/s1 C25H17O11 -1 Marvin 26.1 7 2026-09-18 +C06774 InChIKey KHCWAAXIQILFRK-CVDCTZTESA-M Marvin 26.1 7 2026-09-18 +C06775 SMILE Cc1cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c(O)c1C([O-])=O C24H15O10 -1 Marvin 26.1 7 2026-09-18 +C06775 InChI InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/p-1/t20-,21-/m0/s1 C24H15O10 -1 Marvin 26.1 7 2026-09-18 +C06775 InChIKey ROFMCMXCPNFONV-SFTDATJTSA-M Marvin 26.1 7 2026-09-18 +C06776 SMILE CC(N=C([O-])c1c(C)cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C([O-])=O C27H19NO11 -2 Marvin 26.1 7 2026-09-18 +C06776 InChI InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/p-2/t8?,22-,23-/m0/s1 C27H19NO11 -2 Marvin 26.1 7 2026-09-18 +C06776 InChIKey IJJFUQHXTUKIGS-KADLPKKJSA-L Marvin 26.1 7 2026-09-18 +C06777 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C28H21NO11 -2 Marvin 26.1 7 2026-09-18 +C06777 InChI InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/p-2/t9?,23-,24-/m0/s1 C28H21NO11 -2 Marvin 26.1 7 2026-09-18 +C06777 InChIKey MXDWXJYFRRURMW-BCGWSGGWSA-L Marvin 26.1 7 2026-09-18 +C06778 SMILE CC(N=C([O-])c1c(C)cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C([O-])=O C27H19NO12 -2 Marvin 26.1 7 2026-09-18 +C06778 InChI InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/p-2/t7?,20-,25-/m0/s1 C27H19NO12 -2 Marvin 26.1 7 2026-09-18 +C06778 InChIKey ZYIREGFVRPWOMN-MAVRXOSISA-L Marvin 26.1 7 2026-09-18 +C06779 SMILE COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)cc(O)c3C(=O)c12 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 +C06779 InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,25-/m0/s1 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 +C06779 InChIKey LUUJABHWSNILKN-ZMZKXLKISA-L Marvin 26.1 7 2026-09-18 +C06780 SMILE COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 +C06780 InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,26-/m0/s1 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 +C06780 InChIKey SBIJXMUETDVEQB-CJERNAKNSA-L Marvin 26.1 7 2026-09-18 +C06781 SMILE COc1cc(O)c2C(=O)c3c(OC)c4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C29H23NO12 -2 Marvin 26.1 7 2026-09-18 +C06781 InChI InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/p-2/t9?,22-,26-/m0/s1 C29H23NO12 -2 Marvin 26.1 7 2026-09-18 +C06781 InChIKey GRWBRZRHHYOYGA-ZCUHFZEISA-L Marvin 26.1 7 2026-09-18 +C06782 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C40H43N2O19 -1 Marvin 26.1 7 2026-09-18 +C06782 InChI InChI=1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/p-1/t11?,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1 C40H43N2O19 -1 Marvin 26.1 7 2026-09-18 +C06782 InChIKey VBTCKXSLQWDWIM-RJZZKAENSA-M Marvin 26.1 7 2026-09-18 +C06783 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c([O-])cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O C35H34N2O14 -2 Marvin 26.1 7 2026-09-18 +C06783 InChI InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/p-2/t11?,12-,24+,27+,30+,31-,32+,35+/m1/s1 C35H34N2O14 -2 Marvin 26.1 7 2026-09-18 +C06783 InChIKey DHQWPIXFALDZDJ-DFKBRRSPSA-L Marvin 26.1 7 2026-09-18 +C06784 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c([O-])cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[O-] C40H41N2O18 -3 Marvin 26.1 7 2026-09-18 +C06784 InChI InChI=1S/C40H43N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-50,52H,10H2,1-5H3,(H,42,53)(H,54,55)/q-1/p-2/t12?,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1 C40H41N2O18 -3 Marvin 26.1 7 2026-09-18 +C06784 InChIKey LFXPTTIJTHWEBQ-WPOPPVFYSA-L Marvin 26.1 7 2026-09-18 +C06785 SMILE COc1cc([O-])c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]5O)c5cc(C)c(C(O)=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C34H33N2O14 -1 Marvin 26.1 7 2026-09-18 +C06785 InChI InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/p-1/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C34H33N2O14 -1 Marvin 26.1 7 2026-09-18 +C06785 InChIKey RLAZQZRIYCOWMY-OVAHQGMASA-M Marvin 26.1 7 2026-09-18 +C06786 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H]([NH3+])[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6[O-])[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C39H40N2O18 -2 Marvin 26.1 7 2026-09-18 +C06786 InChI InChI=1S/C39H41N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-49,51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/q-1/p-1/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C39H40N2O18 -2 Marvin 26.1 7 2026-09-18 +C06786 InChIKey WXWXRBHEYFXGHM-FWFMMWRZSA-M Marvin 26.1 7 2026-09-18 +C06787 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C34H31NO15 -2 Marvin 26.1 7 2026-09-18 +C06787 InChI InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/p-2/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C34H31NO15 -2 Marvin 26.1 7 2026-09-18 +C06787 InChIKey PRUXMUKWYBVNMB-OVAHQGMASA-L Marvin 26.1 7 2026-09-18 +C06788 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C39H39NO19 -2 Marvin 26.1 7 2026-09-18 +C06788 InChI InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/p-2/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C39H39NO19 -2 Marvin 26.1 7 2026-09-18 +C06788 InChIKey GOYUMGXIFMGKFN-FWFMMWRZSA-L Marvin 26.1 7 2026-09-18 +C06789 SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-18 +C06789 InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-18 +C06789 InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06790 SMILE ClC=C(Cl)Cl C2HCl3 0 Marvin 26.1 7 2026-09-18 +C06790 InChI InChI=1S/C2HCl3/c3-1-2(4)5/h1H C2HCl3 0 Marvin 26.1 7 2026-09-18 +C06790 InChIKey XSTXAVWGXDQKEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06791 SMILE Cl\C=C\Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +C06791 InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +C06791 InChIKey KFUSEUYYWQURPO-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +C06792 SMILE Cl\C=C/Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +C06792 InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +C06792 InChIKey KFUSEUYYWQURPO-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +C06793 SMILE ClC=C C2H3Cl 0 Marvin 26.1 7 2026-09-18 +C06793 InChI InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C2H3Cl 0 Marvin 26.1 7 2026-09-18 +C06793 InChIKey BZHJMEDXRYGGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06799 SMILE C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H20O10 0 Marvin 26.1 7 2026-09-18 +C06799 InChI InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9?,21+,22+/m0/s1 C22H20O10 0 Marvin 26.1 7 2026-09-18 +C06799 InChIKey QBQXQYSJPWXZJL-YLIUKNIWSA-N Marvin 26.1 7 2026-09-18 +C06800 SMILE COc1cc2OC3OC=CC3c2c2OC(=O)C3=C(CCC3=O)c12 C17H12O6 0 Marvin 26.1 7 2026-09-18 +C06800 InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 C17H12O6 0 Marvin 26.1 7 2026-09-18 +C06800 InChIKey OQIQSTLJSLGHID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06801 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-18 +C06801 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-18 +C06801 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-18 +C06802 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-18 +C06802 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-18 +C06802 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-18 +C06803 SMILE CCCC([O-])=[NH+]c1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O C18H29N2O4 1 Marvin 26.1 7 2026-09-18 +C06803 InChI InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1 C18H29N2O4 1 Marvin 26.1 7 2026-09-18 +C06803 InChIKey GOEMGAFJFRBGGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06804 SMILE CC([O-])=[NH+]c1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C06804 InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C06804 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06805 SMILE CC([O-])=[NH+]c1nnc(s1)S(N)(=O)=O C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 +C06805 InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 +C06805 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06806 SMILE CC(=O)c1ccc(cc1)S(=O)(=O)NC([O-])=NC1CCCCC1 C15H19N2O4S -1 Marvin 26.1 7 2026-09-18 +C06806 InChI InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/p-1 C15H19N2O4S -1 Marvin 26.1 7 2026-09-18 +C06806 InChIKey VGZSUPCWNCWDAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06807 SMILE CC(=O)c1ccc2Sc3ccccc3N(CCC[NH+]3CCN(CCO)CC3)c2c1 C23H30N3O2S 1 Marvin 26.1 7 2026-09-18 +C06807 InChI InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1 C23H30N3O2S 1 Marvin 26.1 7 2026-09-18 +C06807 InChIKey WNTYBHLDCKXEOT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06808 SMILE CC([O-])=NO C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +C06808 InChI InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +C06808 InChIKey RRUDCFGSUDOHDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06809 SMILE CC([O-])=N[C@@H](CS)C([O-])=O C5H7NO3S -2 Marvin 26.1 7 2026-09-18 +C06809 InChI InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t4-/m0/s1 C5H7NO3S -2 Marvin 26.1 7 2026-09-18 +C06809 InChIKey PWKSKIMOESPYIA-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +C06810 SMILE OCCOCn1cnc2c1NC(=[NH2+])N=C2[O-] C8H11N5O3 0 Marvin 26.1 7 2026-09-18 +C06810 InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) C8H11N5O3 0 Marvin 26.1 7 2026-09-18 +C06810 InChIKey MKUXAQIIEYXACX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06812 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H34N2O6S 0 Marvin 26.1 7 2026-09-18 +C06812 InChI InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 C18H34N2O6S 0 Marvin 26.1 7 2026-09-18 +C06812 InChIKey OJMMVQQUTAEWLP-KIDUDLJLSA-N Marvin 26.1 7 2026-09-18 +C06813 SMILE [O-][N+](=O)c1ccccc1 C6H5NO2 0 Marvin 26.1 7 2026-09-18 +C06813 InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C6H5NO2 0 Marvin 26.1 7 2026-09-18 +C06813 InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06814 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C06814 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +C06814 InChIKey PPQRONHOSHZGFQ-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +C06817 SMILE Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12 C17H13ClN4 0 Marvin 26.1 7 2026-09-18 +C06817 InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 C17H13ClN4 0 Marvin 26.1 7 2026-09-18 +C06817 InChIKey VREFGVBLTWBCJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06818 SMILE [NH3+]C12CC3CC(CC(C3)C1)C2 C10H18N 1 Marvin 26.1 7 2026-09-18 +C06818 InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1 C10H18N 1 Marvin 26.1 7 2026-09-18 +C06818 InChIKey DKNWSYNQZKUICI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06819 SMILE [NH3+]CCC[NH2+]CCSP([O-])([O-])=O C5H15N2O3PS 0 Marvin 26.1 7 2026-09-18 +C06819 InChI InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) C5H15N2O3PS 0 Marvin 26.1 7 2026-09-18 +C06819 InChIKey JKOQGQFVAUAYPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06820 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H46N5O13 3 Marvin 26.1 7 2026-09-18 +C06820 InChI InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C22H46N5O13 3 Marvin 26.1 7 2026-09-18 +C06820 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-Q Marvin 26.1 7 2026-09-18 +C06821 SMILE NC(=[NH2+])N=C(O)c1nc(Cl)c(N)nc1N C6H9ClN7O 1 Marvin 26.1 7 2026-09-18 +C06821 InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1 C6H9ClN7O 1 Marvin 26.1 7 2026-09-18 +C06821 InChIKey XSDQTOBWRPYKKA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06823 SMILE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 +C06823 InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 +C06823 InChIKey IYIKLHRQXLHMJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06824 SMILE C[NH+](C)CCC=C1c2ccccc2CCc2ccccc12 C20H24N 1 Marvin 26.1 7 2026-09-18 +C06824 InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1 C20H24N 1 Marvin 26.1 7 2026-09-18 +C06824 InChIKey KRMDCWKBEZIMAB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06825 SMILE CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C1c1ccccc1Cl)C(=O)OC C20H26ClN2O5 1 Marvin 26.1 7 2026-09-18 +C06825 InChI InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+1 C20H26ClN2O5 1 Marvin 26.1 7 2026-09-18 +C06825 InChIKey HTIQEAQVCYTUBX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06827 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C06827 InChI InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C06827 InChIKey LSQZJLSUYDQPKJ-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 +C06830 SMILE [Br-].CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C C17H32BrNO2 0 Marvin 26.1 7 2026-09-18 +C06830 InChI InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+; C17H32BrNO2 0 Marvin 26.1 7 2026-09-18 +C06830 InChIKey QSFKGMJOKUZAJM-CNKDKAJDSA-M Marvin 26.1 7 2026-09-18 +C06831 SMILE Oc1cccc2Cc3cccc(O)c3C(=O)c12 C14H10O3 0 Marvin 26.1 7 2026-09-18 +C06831 InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2 C14H10O3 0 Marvin 26.1 7 2026-09-18 +C06831 InChIKey NUZWLKWWNNJHPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06832 SMILE COc1ccc(CC[NH+]2CCC(CC2)[NH+]=C2Nc3ccccc3N2Cc2ccc(F)cc2)cc1 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 +C06832 InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+2 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 +C06832 InChIKey GXDALQBWZGODGZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C06834 SMILE CC(C)c1c(C([O-])=[NH+]c2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1 C33H34FN2O5 -1 Marvin 26.1 7 2026-09-18 +C06834 InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1 C33H34FN2O5 -1 Marvin 26.1 7 2026-09-18 +C06834 InChIKey XUKUURHRXDUEBC-KAYWLYCHSA-M Marvin 26.1 7 2026-09-18 +C06835 SMILE [O-]C1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O C22H18ClO3 -1 Marvin 26.1 7 2026-09-18 +C06835 InChI InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/p-1/t13-,15- C22H18ClO3 -1 Marvin 26.1 7 2026-09-18 +C06835 InChIKey KUCQYCKVKVOKAY-CTYIDZIISA-M Marvin 26.1 7 2026-09-18 +C06837 SMILE Cn1cnc(c1Sc1ncnc2[nH]cnc12)[N+]([O-])=O C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 +C06837 InChI InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 +C06837 InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06838 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O C38H74N2O12 2 Marvin 26.1 7 2026-09-18 +C06838 InChI InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H74N2O12 2 Marvin 26.1 7 2026-09-18 +C06838 InChIKey MQTOSJVFKKJCRP-OHJWJPDZSA-P Marvin 26.1 7 2026-09-18 +C06839 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH+]=C([O-])N3CC[NH+]=C3[O-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 +C06839 InChI InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-2/t11-,12-,13+,16-/m1/s1 C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 +C06839 InChIKey JTWOMNBEOCYFNV-NFFDBFGFSA-L Marvin 26.1 7 2026-09-18 +C06840 SMILE C[C@H]1[C@H](\N=C(/[O-])\C(=N/OC(C)(C)C([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 +C06840 InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 +C06840 InChIKey WZPBZJONDBGPKJ-VEHQQRBSSA-L Marvin 26.1 7 2026-09-18 +C06842 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29ClO5 0 Marvin 26.1 7 2026-09-18 +C06842 InChI InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C22H29ClO5 0 Marvin 26.1 7 2026-09-18 +C06842 InChIKey NBMKJKDGKREAPL-DVTGEIKXSA-N Marvin 26.1 7 2026-09-18 +C06843 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 +C06843 InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 +C06843 InChIKey XPCFTKFZXHTYIP-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 +C06846 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c1ccccc1)c1ccccc1 C21H26NO 1 Marvin 26.1 7 2026-09-18 +C06846 InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+ C21H26NO 1 Marvin 26.1 7 2026-09-18 +C06846 InChIKey GIJXKZJWITVLHI-PMOLBWCYSA-O Marvin 26.1 7 2026-09-18 +C06847 SMILE CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1 C24H35N2O 1 Marvin 26.1 7 2026-09-18 +C06847 InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/p+1 C24H35N2O 1 Marvin 26.1 7 2026-09-18 +C06847 InChIKey UIEATEWHFDRYRU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06848 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-18 +C06848 InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-18 +C06848 InChIKey UREBDLICKHMUKA-DVTGEIKXSA-N Marvin 26.1 7 2026-09-18 +C06849 SMILE CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 +C06849 InChI InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/p+1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 +C06849 InChIKey NWIUTZDMDHAVTP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06850 SMILE CC(C[N+](C)(C)C)OC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-18 +C06850 InChI InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10) C7H16N2O2 0 Marvin 26.1 7 2026-09-18 +C06850 InChIKey NZUPCNDJBJXXRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06852 SMILE CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1 C18H32NO4 1 Marvin 26.1 7 2026-09-18 +C06852 InChI InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1 C18H32NO4 1 Marvin 26.1 7 2026-09-18 +C06852 InChIKey VHYCDWMUTMEGQY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06853 SMILE Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C C28H32NO5 1 Marvin 26.1 7 2026-09-18 +C06853 InChI InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/p+1 C28H32NO5 1 Marvin 26.1 7 2026-09-18 +C06853 InChIKey FZGVEKPRDOIXJY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06854 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCC[S+](C)C C55H78N17O21S3 -5 Marvin 26.1 7 2026-09-18 +C06854 InChI InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p-5/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C55H78N17O21S3 -5 Marvin 26.1 7 2026-09-18 +C06854 InChIKey OYVAGSVQBOHSSS-UAPAGMARSA-I Marvin 26.1 7 2026-09-18 +C06855 SMILE CC[N+](C)(C)Cc1ccccc1Br C11H17BrN 1 Marvin 26.1 7 2026-09-18 +C06855 InChI InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1 C11H17BrN 1 Marvin 26.1 7 2026-09-18 +C06855 InChIKey AAQOQKQBGPPFNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06856 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34)C(C)C C32H39BrN5O5 -1 Marvin 26.1 7 2026-09-18 +C06856 InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/p-1/t18-,23-,24+,25+,31-,32+/m1/s1 C32H39BrN5O5 -1 Marvin 26.1 7 2026-09-18 +C06856 InChIKey OZVBMTJYIDMWIL-AYFBDAFISA-M Marvin 26.1 7 2026-09-18 +C06857 SMILE C[NH+](C)CCC(c1ccc(Br)cc1)c1ccccn1 C16H20BrN2 1 Marvin 26.1 7 2026-09-18 +C06857 InChI InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C16H20BrN2 1 Marvin 26.1 7 2026-09-18 +C06857 InChIKey ZDIGNSYAACHWNL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06860 SMILE CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1 C13H19ClNO 1 Marvin 26.1 7 2026-09-18 +C06860 InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/p+1 C13H19ClNO 1 Marvin 26.1 7 2026-09-18 +C06860 InChIKey SNPPWIUOZRMYNY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06861 SMILE O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1 C21H32N5O2 1 Marvin 26.1 7 2026-09-18 +C06861 InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1 C21H32N5O2 1 Marvin 26.1 7 2026-09-18 +C06861 InChIKey QWCRAEMEVRGPNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06862 SMILE CS(=O)(=O)OCCCCOS(C)(=O)=O C6H14O6S2 0 Marvin 26.1 7 2026-09-18 +C06862 InChI InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 C6H14O6S2 0 Marvin 26.1 7 2026-09-18 +C06862 InChIKey COVZYZSDYWQREU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06863 SMILE Oc1ccc2C[C@H]3[NH+](CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 C21H30NO2 1 Marvin 26.1 7 2026-09-18 +C06863 InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1 C21H30NO2 1 Marvin 26.1 7 2026-09-18 +C06863 InChIKey IFKLAQQSCNILHL-QHAWAJNXSA-O Marvin 26.1 7 2026-09-18 +C06865 SMILE CC(C)CC(N=C([O-])C(N=C([O-])C1CSSCC([NH3+])C([O-])=NC(CO)C([O-])=NC(CC([O-])=N)C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(C(C)O)C(O)=N1)C(C)C)C([O-])=NCC([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CCC(O)=O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1c[nH+]c[nH]1)C([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CCC([O-])=N)C([O-])=NC(C(C)O)C([O-])=NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(C(C)O)C([O-])=NC(CC([O-])=N)C([O-])=NC(C(C)O)C(O)=NCC([O-])=NC(CO)C([O-])=NCC([O-])=NC(C(C)O)C(=O)N1CCCC1C([O-])=N C145H213N44O48S2 -27 Marvin 26.1 7 2026-09-18 +C06865 InChI InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/p-27 C145H213N44O48S2 -27 Marvin 26.1 7 2026-09-18 +C06865 InChIKey BBBFJLBPOGFECG-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +C06866 SMILE COc1cc(CN=C(O)CCCC\C=C\C(C)C)ccc1O C18H27NO3 0 Marvin 26.1 7 2026-09-18 +C06866 InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ C18H27NO3 0 Marvin 26.1 7 2026-09-18 +C06866 InChIKey YKPUWZUDDOIDPM-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 +C06868 SMILE [O-]C(=[NH2+])N1c2ccccc2C=Cc2ccccc12 C15H12N2O 0 Marvin 26.1 7 2026-09-18 +C06868 InChI InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) C15H12N2O 0 Marvin 26.1 7 2026-09-18 +C06868 InChIKey FFGPTBGBLSHEPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06869 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 +C06869 InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-3/t9?,10-,11+,14-/m1/s1 C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 +C06869 InChIKey FPPNZSSZRUTDAP-UWFZAAFLSA-K Marvin 26.1 7 2026-09-18 +C06870 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O.CC(Cc1ccc(O)c(O)c1)(NN)C([O-])=O C19H24N3O8 -1 Marvin 26.1 7 2026-09-18 +C06870 InChI InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/p-1/t;6-/m.0/s1 C19H24N3O8 -1 Marvin 26.1 7 2026-09-18 +C06870 InChIKey IVTMXOXVAHXCHI-ZCMDIHMWSA-M Marvin 26.1 7 2026-09-18 +C06871 SMILE C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2O 1 Marvin 26.1 7 2026-09-18 +C06871 InChI InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1 C16H20ClN2O 1 Marvin 26.1 7 2026-09-18 +C06871 InChIKey OJFSXZCBGQGRNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06872 SMILE CCCCCC(C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C21H35O5 -1 Marvin 26.1 7 2026-09-18 +C06872 InChI InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1 C21H35O5 -1 Marvin 26.1 7 2026-09-18 +C06872 InChIKey DLJKPYFALUEJCK-IIELGFQLSA-M Marvin 26.1 7 2026-09-18 +C06873 SMILE [O-]C(=NCCCl)N(CCCl)N=O C5H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +C06873 InChI InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/p-1 C5H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +C06873 InChIKey DLGOEMSEDOSKAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06874 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2[NH+]=C([O-])CCc12 C16H25N2O3 1 Marvin 26.1 7 2026-09-18 +C06874 InChI InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1 C16H25N2O3 1 Marvin 26.1 7 2026-09-18 +C06874 InChIKey LWAFSWPYPHEXKX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06875 SMILE COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12 C24H27N2O4 1 Marvin 26.1 7 2026-09-18 +C06875 InChI InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/p+1 C24H27N2O4 1 Marvin 26.1 7 2026-09-18 +C06875 InChIKey OGHNVEJMJSYVRP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06876 SMILE O=Nc1ccccc1 C6H5NO 0 Marvin 26.1 7 2026-09-18 +C06876 InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 +C06876 InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06877 SMILE [NH3+][C@@H](C([O-])=N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 +C06877 InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/p-1/t9-,10-,14-/m1/s1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 +C06877 InChIKey QYIYFLOTGYLRGG-GPCCPHFNSA-M Marvin 26.1 7 2026-09-18 +C06878 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C16H16N3O5S -1 Marvin 26.1 7 2026-09-18 +C06878 InChI InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1 C16H16N3O5S -1 Marvin 26.1 7 2026-09-18 +C06878 InChIKey BOEGTKLJZSQCCD-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +C06879 SMILE Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 +C06879 InChI InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-2/t11-,13-,16-/m1/s1 C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 +C06879 InChIKey OLVCFLKTBJRLHI-AXAPSJFSSA-L Marvin 26.1 7 2026-09-18 +C06880 SMILE Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 +C06880 InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-2/t9-,12-/m1/s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 +C06880 InChIKey MLYYVTUWGNIJIB-BXKDBHETSA-L Marvin 26.1 7 2026-09-18 +C06881 SMILE [O-]C(=O)CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 +C06881 InChI InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/p-2/b20-9-/t10-,14-/m1/s1 C16H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 +C06881 InChIKey OKBVVJOGVLARMR-QSWIMTSFSA-L Marvin 26.1 7 2026-09-18 +C06882 SMILE O[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N2C1=O)C([O-])=O)c1ccccc1 C18H15N6O8S3 -3 Marvin 26.1 7 2026-09-18 +C06882 InChI InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-3/t11-,13-,16-/m1/s1 C18H15N6O8S3 -3 Marvin 26.1 7 2026-09-18 +C06882 InChIKey DYAIAHUQIPBDIP-AXAPSJFSSA-K Marvin 26.1 7 2026-09-18 +C06883 SMILE CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O C25H24N9O8S2 -3 Marvin 26.1 7 2026-09-18 +C06883 InChI InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p-3/t15-,16-,22-/m1/s1 C25H24N9O8S2 -3 Marvin 26.1 7 2026-09-18 +C06883 InChIKey GCFBRXLSHGKWDP-XCGNWRKASA-K Marvin 26.1 7 2026-09-18 +C06884 SMILE [NH3+]Cc1ccccc1CC([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CC([O-])=O)=C(N2C1=O)C([O-])=O C20H19N7O6S2 -2 Marvin 26.1 7 2026-09-18 +C06884 InChI InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/p-2/t15-,18-/m1/s1 C20H19N7O6S2 -2 Marvin 26.1 7 2026-09-18 +C06884 InChIKey SLAYUXIURFNXPG-CRAIPNDOSA-L Marvin 26.1 7 2026-09-18 +C06885 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 +C06885 InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 +C06885 InChIKey GPRBEKHLDVQUJE-QSWIMTSFSA-M Marvin 26.1 7 2026-09-18 +C06886 SMILE CO[C@]1(N=C([O-])C2SC(S2)=C(C([O-])=N)C([O-])=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C17H13N7O8S4 -4 Marvin 26.1 7 2026-09-18 +C06886 InChI InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-4/b12-6-/t13?,15-,17+/m1/s1 C17H13N7O8S4 -4 Marvin 26.1 7 2026-09-18 +C06886 InChIKey SRZNHPXWXCNNDU-IXOPCIAXSA-J Marvin 26.1 7 2026-09-18 +C06887 SMILE CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 +C06887 InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-3/t14-,16+/m1/s1 C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 +C06887 InChIKey WZOZEZRFJCJXNZ-ZBFHGGJFSA-K Marvin 26.1 7 2026-09-18 +C06888 SMILE C\C=C\C1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C18H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C06888 InChI InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/p-1/b3-2+/t12-,13-,17-/m1/s1 C18H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C06888 InChIKey WDLWHQDACQUCJR-ZAMMOSSLSA-M Marvin 26.1 7 2026-09-18 +C06889 SMILE CC(C)(O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1)C([O-])=O C22H21N6O7S2 -1 Marvin 26.1 7 2026-09-18 +C06889 InChI InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1 C22H21N6O7S2 -1 Marvin 26.1 7 2026-09-18 +C06889 InChIKey ORFOPKXBNMVMKC-DWVKKRMSSA-M Marvin 26.1 7 2026-09-18 +C06890 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C13H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 +C06890 InChI InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1 C13H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 +C06890 InChIKey NNULBSISHYWZJU-LLKWHZGFSA-M Marvin 26.1 7 2026-09-18 +C06891 SMILE O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O C6H8O5 0 Marvin 26.1 7 2026-09-18 +C06891 InChI InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-18 +C06891 InChIKey YHPMNQOQULEBNK-CJPQEGFPSA-N Marvin 26.1 7 2026-09-18 +C06892 SMILE OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C06892 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C06892 InChIKey UCYNJPYWOSFBAT-CVYQJGLWSA-M Marvin 26.1 7 2026-09-18 +C06893 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C06893 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +C06893 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-18 +C06894 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-18 +C06894 InChI InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/p-3/b19-9-/t10-,14-/m1/s1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-18 +C06894 InChIKey JFPVXVDWJQMJEE-IZRZKJBUSA-K Marvin 26.1 7 2026-09-18 +C06895 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 +C06895 InChI InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 +C06895 InChIKey ZAIPMKNFIOOWCQ-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +C06896 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 +C06896 InChI InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-2/t13-,16-/m1/s1 C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 +C06896 InChIKey UQLLWWBDSUHNEB-CZUORRHYSA-L Marvin 26.1 7 2026-09-18 +C06897 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 +C06897 InChI InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 +C06897 InChIKey RDLPVSKMFDYCOR-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +C06899 SMILE OC(O)C(Cl)(Cl)Cl C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +C06899 InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +C06899 InChIKey RNFNDJAIBTYOQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06900 SMILE [O-]C(=O)CCCc1ccc(cc1)N(CCCl)CCCl C14H18Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C06900 InChI InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/p-1 C14H18Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C06900 InChIKey JCKYGMPEJWAADB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06902 SMILE Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 +C06902 InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 +C06902 InChIKey GHXZTYHSJHQHIJ-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +C06905 SMILE C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 +C06905 InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 +C06905 InChIKey SOYKEARSMXGVTM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06906 SMILE C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H20ClN2S 1 Marvin 26.1 7 2026-09-18 +C06906 InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1 C17H20ClN2S 1 Marvin 26.1 7 2026-09-18 +C06906 InChIKey ZPEIMTDSQAKGNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06909 SMILE OCC(CN1C=CC(=N)[NH+]=C1[O-])OCP(O)([O-])=O C8H13N3O6P -1 Marvin 26.1 7 2026-09-18 +C06909 InChI InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-1 C8H13N3O6P -1 Marvin 26.1 7 2026-09-18 +C06909 InChIKey VWFCHDSQECPREK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06910 SMILE COC1C[NH+](CCCOc2ccc(F)cc2)CCC1N=C(O)c1cc(Cl)c(N)cc1OC C23H30ClFN3O4 1 Marvin 26.1 7 2026-09-18 +C06910 InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/p+1 C23H30ClFN3O4 1 Marvin 26.1 7 2026-09-18 +C06910 InChIKey DCSUBABJRXZOMT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06911 SMILE [NH4+].[NH4+].[Cl-].[Cl-].[Pt++] Cl2H8N2Pt 2 Marvin 26.1 7 2026-09-18 +C06911 InChI InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2 Cl2H8N2Pt 2 Marvin 26.1 7 2026-09-18 +C06911 InChIKey LXZZYRPGZAFOLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06912 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC C38H70NO13 1 Marvin 26.1 7 2026-09-18 +C06912 InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H70NO13 1 Marvin 26.1 7 2026-09-18 +C06912 InChIKey AGOYDEPGAOXOCK-KCBOHYOISA-O Marvin 26.1 7 2026-09-18 +C06913 SMILE C[NH+]1CCC[C@@H]1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 C21H27ClNO 1 Marvin 26.1 7 2026-09-18 +C06913 InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21+/m1/s1 C21H27ClNO 1 Marvin 26.1 7 2026-09-18 +C06913 InChIKey YNNUSGIPVFPVBX-RTWAWAEBSA-O Marvin 26.1 7 2026-09-18 +C06914 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H33ClN2O5S 0 Marvin 26.1 7 2026-09-18 +C06914 InChI InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 C18H33ClN2O5S 0 Marvin 26.1 7 2026-09-18 +C06914 InChIKey KDLRVYVGXIQJDK-AWPVFWJPSA-N Marvin 26.1 7 2026-09-18 +C06915 SMILE CC(C)\N=C1/C=C2N(c3ccc(Cl)cc3)c3ccccc3N=C2C=C1Nc1ccc(Cl)cc1 C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 +C06915 InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 +C06915 InChIKey WDQPAMHFFCXSNU-BGABXYSRSA-N Marvin 26.1 7 2026-09-18 +C06916 SMILE CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 C12H15ClO3 0 Marvin 26.1 7 2026-09-18 +C06916 InChI InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 C12H15ClO3 0 Marvin 26.1 7 2026-09-18 +C06916 InChIKey KNHUKKLJHYUCFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06917 SMILE CC[NH+](CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccccc1 C26H29ClNO 1 Marvin 26.1 7 2026-09-18 +C06917 InChI InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/b26-25+ C26H29ClNO 1 Marvin 26.1 7 2026-09-18 +C06917 InChIKey GKIRPKYJQBWNGO-OCEACIFDSA-O Marvin 26.1 7 2026-09-18 +C06918 SMILE C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 C19H24ClN2 1 Marvin 26.1 7 2026-09-18 +C06918 InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1 C19H24ClN2 1 Marvin 26.1 7 2026-09-18 +C06918 InChIKey GDLIGKIOYRNHDA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06921 SMILE [O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2[NH+]=C1[O-] C16H10ClN2O3 -1 Marvin 26.1 7 2026-09-18 +C06921 InChI InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1 C16H10ClN2O3 -1 Marvin 26.1 7 2026-09-18 +C06921 InChIKey XDDJGVMJFWAHJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06922 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 C22H17ClN2 0 Marvin 26.1 7 2026-09-18 +C06922 InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-18 +C06922 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06923 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 +C06923 InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-2/t13-,14+,17-/m1/s1 C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 +C06923 InChIKey LQOLIRLGBULYKD-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 +C06924 SMILE C[NH+]1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 C18H20ClN4 1 Marvin 26.1 7 2026-09-18 +C06924 InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+1 C18H20ClN4 1 Marvin 26.1 7 2026-09-18 +C06924 InChIKey QZUDBNBUXVUHMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06926 SMILE CSCC[C@H](N=C(O)[C@H](CO)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])C([NH3+])CO)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCC([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C(C)C)C([O-])=NCC([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O C136H198N40O31S -12 Marvin 26.1 7 2026-09-18 +C06926 InChI InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/p-12/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1 C136H198N40O31S -12 Marvin 26.1 7 2026-09-18 +C06926 InChIKey ZOEFCCMDUURGSE-CQVUSSRSSA-B Marvin 26.1 7 2026-09-18 +C06928 SMILE OC(COc1cccc2OC(=CC(=O)c12)C([O-])=O)COc1cccc2OC(=CC(=O)c12)C([O-])=O C23H14O11 -2 Marvin 26.1 7 2026-09-18 +C06928 InChI InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2 C23H14O11 -2 Marvin 26.1 7 2026-09-18 +C06928 InChIKey IMZMKUWMOSJXDT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C06930 SMILE C[NH+]1CCN(CC1)C(c1ccccc1)c1ccccc1 C18H23N2 1 Marvin 26.1 7 2026-09-18 +C06930 InChI InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1 C18H23N2 1 Marvin 26.1 7 2026-09-18 +C06930 InChIKey UVKZSORBKUEBAZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06931 SMILE C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc12 C20H22N 1 Marvin 26.1 7 2026-09-18 +C06931 InChI InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3/p+1 C20H22N 1 Marvin 26.1 7 2026-09-18 +C06931 InChIKey JURKNVYFZMSNLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06932 SMILE C[NH+](C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +C06932 InChI InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +C06932 InChIKey SKYSRIRYMSLOIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06933 SMILE O.ClCCN(CCCl)P1(=O)NCCCO1 C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C06933 InChI InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C06933 InChIKey PWOQRKCAHTVFLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06935 SMILE C[NH+]1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12 C21H22N 1 Marvin 26.1 7 2026-09-18 +C06935 InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3/p+1 C21H22N 1 Marvin 26.1 7 2026-09-18 +C06935 InChIKey JJCFRYNCJDLXIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06936 SMILE CN(C)\N=N\c1[n-]cnc1C(N)=O C6H9N6O -1 Marvin 26.1 7 2026-09-18 +C06936 InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H3,7,8,9,11,13)/p-1 C6H9N6O -1 Marvin 26.1 7 2026-09-18 +C06936 InChIKey NSMKJXYHSAZSJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06938 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C C22H27NO2 0 Marvin 26.1 7 2026-09-18 +C06938 InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C22H27NO2 0 Marvin 26.1 7 2026-09-18 +C06938 InChIKey POZRVZJJTULAOH-LHZXLZLDSA-N Marvin 26.1 7 2026-09-18 +C06939 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O C14H9N4O5 -1 Marvin 26.1 7 2026-09-18 +C06939 InChI InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1/b15-7+ C14H9N4O5 -1 Marvin 26.1 7 2026-09-18 +C06939 InChIKey OZOMQRBLCMDCEG-VIZOYTHASA-M Marvin 26.1 7 2026-09-18 +C06940 SMILE CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47N6O8 -1 Marvin 26.1 7 2026-09-18 +C06940 InChI InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p-1 C25H47N6O8 -1 Marvin 26.1 7 2026-09-18 +C06940 InChIKey UBQYURCVBFRUQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06941 SMILE CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 C22H28N6O3S 0 Marvin 26.1 7 2026-09-18 +C06941 InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 C22H28N6O3S 0 Marvin 26.1 7 2026-09-18 +C06941 InChIKey WHBIGIKBNXZKFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06943 SMILE C[NH2+]CCCN1c2ccccc2CCc2ccccc12 C18H23N2 1 Marvin 26.1 7 2026-09-18 +C06943 InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1 C18H23N2 1 Marvin 26.1 7 2026-09-18 +C06943 InChIKey HCYAFALTSJYZDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06944 SMILE NC(=[NH2+])NCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCCC([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H55N14O12S2 -9 Marvin 26.1 7 2026-09-18 +C06944 InChI InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/p-9 C46H55N14O12S2 -9 Marvin 26.1 7 2026-09-18 +C06944 InChIKey NFLWUMRGJYTJIN-UHFFFAOYSA-E Marvin 26.1 7 2026-09-18 +C06946 SMILE C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 +C06946 InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m0/s1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 +C06946 InChIKey SOYKEARSMXGVTM-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +C06947 SMILE COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CC[NH+]3C)c2c1 C18H26NO 1 Marvin 26.1 7 2026-09-18 +C06947 InChI InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m1/s1 C18H26NO 1 Marvin 26.1 7 2026-09-18 +C06947 InChIKey MKXZASYAUGDDCJ-NJAFHUGGSA-O Marvin 26.1 7 2026-09-18 +C06948 SMILE CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 C16H13ClN2O 0 Marvin 26.1 7 2026-09-18 +C06948 InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 C16H13ClN2O 0 Marvin 26.1 7 2026-09-18 +C06948 InChIKey AAOVKJBEBIDNHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06949 SMILE CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 C8H7ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C06949 InChI InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) C8H7ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C06949 InChIKey GDLBFKVLRPITMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06950 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 +C06950 InChI InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17-/m1/s1 C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 +C06950 InChIKey YFAGHNZHGGCZAX-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 +C06951 SMILE CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 C19H36NO2 1 Marvin 26.1 7 2026-09-18 +C06951 InChI InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1 C19H36NO2 1 Marvin 26.1 7 2026-09-18 +C06951 InChIKey CURUTKGFNZGFSE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06952 SMILE CN=C(NCCSCc1[nH]c[nH+]c1C)NC#N C10H17N6S 1 Marvin 26.1 7 2026-09-18 +C06952 InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/p+1 C10H17N6S 1 Marvin 26.1 7 2026-09-18 +C06952 InChIKey AQIXAKUUQRKLND-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06953 SMILE OC[C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12 C10H12N4O3 0 Marvin 26.1 7 2026-09-18 +C06953 InChI InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 C10H12N4O3 0 Marvin 26.1 7 2026-09-18 +C06953 InChIKey BXZVVICBKDXVGW-NKWVEPMBSA-N Marvin 26.1 7 2026-09-18 +C06954 SMILE CC[NH+](CC)C(C)C(=O)c1ccccc1 C13H20NO 1 Marvin 26.1 7 2026-09-18 +C06954 InChI InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1 C13H20NO 1 Marvin 26.1 7 2026-09-18 +C06954 InChIKey XXEPPPIWZFICOJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06955 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C C41H64O13 0 Marvin 26.1 7 2026-09-18 +C06955 InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C41H64O13 0 Marvin 26.1 7 2026-09-18 +C06955 InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N Marvin 26.1 7 2026-09-18 +C06956 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C C41H64O14 0 Marvin 26.1 7 2026-09-18 +C06956 InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H64O14 0 Marvin 26.1 7 2026-09-18 +C06956 InChIKey LTMHDMANZUZIPE-PUGKRICDSA-N Marvin 26.1 7 2026-09-18 +C06957 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C C28H46O 0 Marvin 26.1 7 2026-09-18 +C06957 InChI InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +C06957 InChIKey ILYCWAKSDCYMBB-PBDFLTHWSA-N Marvin 26.1 7 2026-09-18 +C06958 SMILE COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O C22H27N2O4S 1 Marvin 26.1 7 2026-09-18 +C06958 InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1 C22H27N2O4S 1 Marvin 26.1 7 2026-09-18 +C06958 InChIKey HSUGRBWQSSZJOP-RTWAWAEBSA-O Marvin 26.1 7 2026-09-18 +C06960 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22NO 1 Marvin 26.1 7 2026-09-18 +C06960 InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1 C17H22NO 1 Marvin 26.1 7 2026-09-18 +C06960 InChIKey ZZVUWRFHKOJYTH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06961 SMILE OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 C21H28NO 1 Marvin 26.1 7 2026-09-18 +C06961 InChI InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1 C21H28NO 1 Marvin 26.1 7 2026-09-18 +C06961 InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06963 SMILE C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 C19H30NO5 1 Marvin 26.1 7 2026-09-18 +C06963 InChI InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1 C19H30NO5 1 Marvin 26.1 7 2026-09-18 +C06963 InChIKey OCUJLLGVOUDECM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06965 SMILE CC(C)[NH+](CCC(C([O-])=N)(c1ccccc1)c1ccccn1)C(C)C C21H29N3O 0 Marvin 26.1 7 2026-09-18 +C06965 InChI InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) C21H29N3O 0 Marvin 26.1 7 2026-09-18 +C06965 InChIKey UVTNFZQICZKOEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06967 SMILE CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1 C18H24NO3 1 Marvin 26.1 7 2026-09-18 +C06967 InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1 C18H24NO3 1 Marvin 26.1 7 2026-09-18 +C06967 InChIKey JRWZLRBJNMZMFE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06969 SMILE CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O C10H17N2O4S3 1 Marvin 26.1 7 2026-09-18 +C06969 InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/t6-,8-/m0/s1 C10H17N2O4S3 1 Marvin 26.1 7 2026-09-18 +C06969 InChIKey IAVUPMFITXYVAF-XPUUQOCRSA-O Marvin 26.1 7 2026-09-18 +C06970 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 C23H26N5O5 1 Marvin 26.1 7 2026-09-18 +C06970 InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/p+1 C23H26N5O5 1 Marvin 26.1 7 2026-09-18 +C06970 InChIKey RUZYUOTYCVRMRZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06971 SMILE C[NH+](C)CC\C=C1/c2ccccc2COc2ccccc12 C19H22NO 1 Marvin 26.1 7 2026-09-18 +C06971 InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11+ C19H22NO 1 Marvin 26.1 7 2026-09-18 +C06971 InChIKey ODQWQRRAPPTVAG-GZTJUZNOSA-O Marvin 26.1 7 2026-09-18 +C06972 SMILE CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C06972 InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C06972 InChIKey CYQFCXCEBYINGO-IAGOWNOFSA-N Marvin 26.1 7 2026-09-18 +C06973 SMILE C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(O)=[NH2+])C(=O)[C@@]3(O)C(O)=C2C(=O)c2c(O)cccc12 C22H25N2O8 1 Marvin 26.1 7 2026-09-18 +C06973 InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/t7-,10+,14+,15-,17-,22-/m0/s1 C22H25N2O8 1 Marvin 26.1 7 2026-09-18 +C06973 InChIKey JBIWCJUYHHGXTC-AKNGSSGZSA-O Marvin 26.1 7 2026-09-18 +C06975 SMILE CCOP(=O)(OCC)SCC[N+](C)(C)C C9H23NO3PS 1 Marvin 26.1 7 2026-09-18 +C06975 InChI InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1 C9H23NO3PS 1 Marvin 26.1 7 2026-09-18 +C06975 InChIKey BJOLKYGKSZKIGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06976 SMILE CC[N+](C)(C)c1cccc(O)c1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C06976 InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C06976 InChIKey VWLHWLSRQJQWRG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06977 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C([O-])=O C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 +C06977 InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16-,17-/m0/s1 C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 +C06977 InChIKey GBXSMTUPTTWBMN-XIRDDKMYSA-M Marvin 26.1 7 2026-09-18 +C06978 SMILE COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCC[NH+]1C C22H29N2O2 1 Marvin 26.1 7 2026-09-18 +C06978 InChI InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1 C22H29N2O2 1 Marvin 26.1 7 2026-09-18 +C06978 InChIKey PJWPNDMDCLXCOM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06979 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1 C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 +C06979 InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 +C06979 InChIKey IDYZIJYBMGIQMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06980 SMILE COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1 C16H26NO4 1 Marvin 26.1 7 2026-09-18 +C06980 InChI InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1 C16H26NO4 1 Marvin 26.1 7 2026-09-18 +C06980 InChIKey AQNDDEOPVVGCPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06981 SMILE Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1 C16H11ClN4 0 Marvin 26.1 7 2026-09-18 +C06981 InChI InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 C16H11ClN4 0 Marvin 26.1 7 2026-09-18 +C06981 InChIKey CDCHDCWJMGXXRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06984 SMILE CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO C10H25N2O2 1 Marvin 26.1 7 2026-09-18 +C06984 InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1 C10H25N2O2 1 Marvin 26.1 7 2026-09-18 +C06984 InChIKey AEUTYOVWOVBAKS-UWVGGRQHSA-O Marvin 26.1 7 2026-09-18 +C06986 SMILE O=C1CCC2(O1)OC(=O)c1ccccc21 C11H8O4 0 Marvin 26.1 7 2026-09-18 +C06986 InChI InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2 C11H8O4 0 Marvin 26.1 7 2026-09-18 +C06986 InChIKey ZKEVGLUAKGKGMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06988 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +C06988 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +C06988 InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 +C06989 SMILE ClC1C=CC(Cl)C(Cl)C1Cl C6H6Cl4 0 Marvin 26.1 7 2026-09-18 +C06989 InChI InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H C6H6Cl4 0 Marvin 26.1 7 2026-09-18 +C06989 InChIKey CHTOKGBXCBVHQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06990 SMILE Clc1ccccc1 C6H5Cl 0 Marvin 26.1 7 2026-09-18 +C06990 InChI InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H C6H5Cl 0 Marvin 26.1 7 2026-09-18 +C06990 InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C06991 SMILE CCc1cccc2c3CCOC(CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +C06991 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +C06991 InChIKey NNYBQONXHNTVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06996 SMILE CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F C12H17F3N 1 Marvin 26.1 7 2026-09-18 +C06996 InChI InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1 C12H17F3N 1 Marvin 26.1 7 2026-09-18 +C06996 InChIKey DBGIVFWFUFKIQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C06997 SMILE CC(C([O-])=O)c1cccc(Oc2ccccc2)c1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 +C06997 InChI InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 +C06997 InChIKey RDJGLLICXDHJDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C06999 SMILE CC(C)(C([O-])=O)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +C06999 InChI InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) C32H39NO4 0 Marvin 26.1 7 2026-09-18 +C06999 InChIKey RWTNPBWLLIMQHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07001 SMILE [O-]C(=NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F C17H20F6N2O3 0 Marvin 26.1 7 2026-09-18 +C07001 InChI InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) C17H20F6N2O3 0 Marvin 26.1 7 2026-09-18 +C07001 InChIKey DJBNUMBKLMJRSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07004 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H29FO5 0 Marvin 26.1 7 2026-09-18 +C07004 InChI InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 C21H29FO5 0 Marvin 26.1 7 2026-09-18 +C07004 InChIKey AAXVEMMRQDVLJB-BULBTXNYSA-N Marvin 26.1 7 2026-09-18 +C07005 SMILE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C07005 InChI InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C07005 InChIKey XSFJVAJPIHIPKU-XWCQMRHXSA-N Marvin 26.1 7 2026-09-18 +C07006 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO C21H26F2O6 0 Marvin 26.1 7 2026-09-18 +C07006 InChI InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 C21H26F2O6 0 Marvin 26.1 7 2026-09-18 +C07006 InChIKey UUOUOERPONYGOS-CLCRDYEYSA-N Marvin 26.1 7 2026-09-18 +C07007 SMILE CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C C26H32F2O7 0 Marvin 26.1 7 2026-09-18 +C07007 InChI InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 C26H32F2O7 0 Marvin 26.1 7 2026-09-18 +C07007 InChIKey WJOHZNCJWYWUJD-IUGZLZTKSA-N Marvin 26.1 7 2026-09-18 +C07010 SMILE OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C22H27F3N3OS 1 Marvin 26.1 7 2026-09-18 +C07010 InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1 C22H27F3N3OS 1 Marvin 26.1 7 2026-09-18 +C07010 InChIKey PLDUPXSUYLZYBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07014 SMILE CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 +C07014 InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1 C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 +C07014 InChIKey FJLGEFLZQAZZCD-JUFISIKESA-M Marvin 26.1 7 2026-09-18 +C07016 SMILE CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C([O-])=O)C1CCCCC1)C(C)C C30H45NO7P -1 Marvin 26.1 7 2026-09-18 +C07016 InChI InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30+,39?/m1/s1 C30H45NO7P -1 Marvin 26.1 7 2026-09-18 +C07016 InChIKey BIDNLKIUORFRQP-AJTMIRJTSA-M Marvin 26.1 7 2026-09-18 +C07017 SMILE NS(=O)(=O)c1cc(C([O-])=O)c(NCc2ccco2)cc1Cl C12H10ClN2O5S -1 Marvin 26.1 7 2026-09-18 +C07017 InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p-1 C12H10ClN2O5S -1 Marvin 26.1 7 2026-09-18 +C07017 InChIKey ZZUFCTLCJUWOSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07020 SMILE Cc1ccc(C)c(OCCCC(C)(C)C([O-])=O)c1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +C07020 InChI InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/p-1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +C07020 InChIKey HEMJJKBWTPKOJG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07022 SMILE COc1ccc(Cl)cc1C([O-])=NCCc1ccc(cc1)S(=O)(=O)NC([O-])=NC1CCCCC1 C23H26ClN3O5S -2 Marvin 26.1 7 2026-09-18 +C07022 InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)/p-2 C23H26ClN3O5S -2 Marvin 26.1 7 2026-09-18 +C07022 InChIKey ZNNLBTZKUZBEKO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07023 SMILE C[NH+]1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1nn(C)c2ccccc12 C18H25N4O 1 Marvin 26.1 7 2026-09-18 +C07023 InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12?,13-,14+ C18H25N4O 1 Marvin 26.1 7 2026-09-18 +C07023 InChIKey MFWNKCLOYSRHCJ-AGUYFDCRSA-O Marvin 26.1 7 2026-09-18 +C07024 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(=O)[C@H]1O C10H11N5O13P3 -3 Marvin 26.1 7 2026-09-18 +C07024 InChI InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,7-,10-/m1/s1 C10H11N5O13P3 -3 Marvin 26.1 7 2026-09-18 +C07024 InChIKey DWVQEFBZTUVQKH-XMRAEQSQSA-K Marvin 26.1 7 2026-09-18 +C07025 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)C(=O)[C@H]1O C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 +C07025 InChI InChI=1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,7-,10-/m1/s1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 +C07025 InChIKey VTZWDWJFPLLWGN-XMRAEQSQSA-M Marvin 26.1 7 2026-09-18 +C07026 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H]([NH3+])[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +C07026 InChI InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +C07026 InChIKey WIVGZDLLXCRANL-QYYRPYCUSA-N Marvin 26.1 7 2026-09-18 +C07027 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H23N7O8P -1 Marvin 26.1 7 2026-09-18 +C07027 InChI InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/t11-,12+,13+,15+,19+/m0/s1 C19H23N7O8P -1 Marvin 26.1 7 2026-09-18 +C07027 InChIKey KFKVKJLSMMCPPC-YCOMJZELSA-M Marvin 26.1 7 2026-09-18 +C07028 SMILE CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O9P -3 Marvin 26.1 7 2026-09-18 +C07028 InChI InChI=1S/C21H26N7O9P/c1-10(29)26-13(6-11-2-4-12(30)5-3-11)20(32)27-15-14(7-36-38(33,34)35)37-21(17(15)31)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,30-31H,6-7H2,1H3,(H,26,29)(H,27,32)(H2,22,23,24)(H2,33,34,35)/p-3/t13-,14+,15+,17+,21+/m0/s1 C21H23N7O9P -3 Marvin 26.1 7 2026-09-18 +C07028 InChIKey RCAQZKLXYOXGDM-YXDKPKCJSA-K Marvin 26.1 7 2026-09-18 +C07029 SMILE CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C22H25N7O9P -3 Marvin 26.1 7 2026-09-18 +C07029 InChI InChI=1S/C22H28N7O9P/c1-11(30)27-14(7-12-3-5-13(31)6-4-12)21(33)28-16-15(8-37-39(34,35)36)38-22(18(16)32)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,31-32H,7-8H2,1-2H3,(H,27,30)(H,28,33)(H,23,24,25)(H2,34,35,36)/p-3/t14-,15+,16+,18+,22+/m0/s1 C22H25N7O9P -3 Marvin 26.1 7 2026-09-18 +C07029 InChIKey SBVCMDTYCKPOOK-NVWDDTSBSA-K Marvin 26.1 7 2026-09-18 +C07030 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)O)[C@H]1O C23H27N7O9P -3 Marvin 26.1 7 2026-09-18 +C07030 InChI InChI=1S/C23H30N7O9P/c1-12(31)27-15(8-13-4-6-14(32)7-5-13)22(34)28-17-16(9-38-40(35,36)37)39-23(19(17)33)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,32-33H,8-9H2,1-3H3,(H,27,31)(H,28,34)(H2,35,36,37)/p-3/t15-,16+,17+,19+,23+/m0/s1 C23H27N7O9P -3 Marvin 26.1 7 2026-09-18 +C07030 InChIKey DXFVIAQLRPNPPO-PXBBLBRZSA-K Marvin 26.1 7 2026-09-18 +C07031 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C23H27N7O6 -2 Marvin 26.1 7 2026-09-18 +C07031 InChI InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/p-2/t15-,16+,17+,19+,23+/m0/s1 C23H27N7O6 -2 Marvin 26.1 7 2026-09-18 +C07031 InChIKey ZMYRMMCUDKHWQQ-PXBBLBRZSA-L Marvin 26.1 7 2026-09-18 +C07032 SMILE COc1ccc(C[C@H](N=C(C)[O-])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-18 +C07032 InChI InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/p-2/t16-,17+,18+,20+,24+/m0/s1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-18 +C07032 InChIKey LADKVYSQIGJMFP-IYRMOJGWSA-L Marvin 26.1 7 2026-09-18 +C07034 SMILE NC(=[NH2+])N\N=C\c1c(Cl)cccc1Cl C8H9Cl2N4 1 Marvin 26.1 7 2026-09-18 +C07034 InChI InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/b13-4+ C8H9Cl2N4 1 Marvin 26.1 7 2026-09-18 +C07034 InChIKey WDZVGELJXXEGPV-YIXHJXPBSA-O Marvin 26.1 7 2026-09-18 +C07035 SMILE NC(=[NH2+])NCC1COC2(CCCCC2)O1 C10H20N3O2 1 Marvin 26.1 7 2026-09-18 +C07035 InChI InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/p+1 C10H20N3O2 1 Marvin 26.1 7 2026-09-18 +C07035 InChIKey HPBNRIOWIXYZFK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07036 SMILE NC(=[NH2+])NCC[NH+]1CCCCCCC1 C10H24N4 2 Marvin 26.1 7 2026-09-18 +C07036 InChI InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+2 C10H24N4 2 Marvin 26.1 7 2026-09-18 +C07036 InChIKey ACGDKVXYNVEAGU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07037 SMILE NC(=[NH2+])N=C([O-])Cc1c(Cl)cccc1Cl C9H9Cl2N3O 0 Marvin 26.1 7 2026-09-18 +C07037 InChI InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) C9H9Cl2N3O 0 Marvin 26.1 7 2026-09-18 +C07037 InChIKey INJOMKTZOLKMBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07040 SMILE NN=C1NN=Cc2ccccc12 C8H8N4 0 Marvin 26.1 7 2026-09-18 +C07040 InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) C8H8N4 0 Marvin 26.1 7 2026-09-18 +C07040 InChIKey RPTUSVTUFVMDQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07041 SMILE NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl C7H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C07041 InChI InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) C7H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C07041 InChIKey JZUFKLXOESDKRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07042 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CCC4=O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +C07042 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +C07042 InChIKey WVLOADHCBXTIJK-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 +C07043 SMILE CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3O 2 Marvin 26.1 7 2026-09-18 +C07043 InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 C18H28ClN3O 2 Marvin 26.1 7 2026-09-18 +C07043 InChIKey XXSMGPRMXLTPCZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07044 SMILE ONC([O-])=[NH2+] CH4N2O2 0 Marvin 26.1 7 2026-09-18 +C07044 InChI InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) CH4N2O2 0 Marvin 26.1 7 2026-09-18 +C07044 InChIKey VSNHCAURESNICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07045 SMILE OCCOCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 C21H28ClN2O2 1 Marvin 26.1 7 2026-09-18 +C07045 InChI InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1 C21H28ClN2O2 1 Marvin 26.1 7 2026-09-18 +C07045 InChIKey ZQDWXGKKHFNSQK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07047 SMILE ClCCNP1(=O)OCCCN1CCCl C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 +C07047 InChI InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 +C07047 InChIKey HOMGKSMUEGBAAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07049 SMILE C[NH+](C)CCCN1c2ccccc2CCc2ccccc12 C19H25N2 1 Marvin 26.1 7 2026-09-18 +C07049 InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1 C19H25N2 1 Marvin 26.1 7 2026-09-18 +C07049 InChIKey BCGWQEUPMDMJNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07051 SMILE CC(C)(C)N=C([O-])[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H]1[C@H](O)Cc2ccccc12 C36H45N5O4 -2 Marvin 26.1 7 2026-09-18 +C07051 InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p-2/t28-,29+,31+,32-,33+/m1/s1 C36H45N5O4 -2 Marvin 26.1 7 2026-09-18 +C07051 InChIKey CBVCZFGXHXORBI-PXQQMZJSSA-L Marvin 26.1 7 2026-09-18 +C07052 SMILE CC(C)[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C20H30NO3 1 Marvin 26.1 7 2026-09-18 +C07052 InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+ C20H30NO3 1 Marvin 26.1 7 2026-09-18 +C07052 InChIKey OEXHQOGQTVQTAT-JRNQLAHRSA-N Marvin 26.1 7 2026-09-18 +C07053 SMILE CCC([NH2+]C(C)C)C(O)c1ccc(O)c(O)c1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 +C07053 InChI InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 +C07053 InChIKey HUYWAWARQUIQLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07054 SMILE NNC(=O)c1ccncc1 C6H7N3O 0 Marvin 26.1 7 2026-09-18 +C07054 InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C6H7N3O 0 Marvin 26.1 7 2026-09-18 +C07054 InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07055 SMILE CC(C)[N+](C)(CCC(C([O-])=N)(c1ccccc1)c1ccccc1)C(C)C C23H32N2O 0 Marvin 26.1 7 2026-09-18 +C07055 InChI InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26) C23H32N2O 0 Marvin 26.1 7 2026-09-18 +C07055 InChIKey JTPUMZTWMWIVPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07056 SMILE CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C07056 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C07056 InChIKey JWZZKOKVBUJMES-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07058 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +C07058 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 +C07058 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-18 +C07062 SMILE [O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +C07062 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +C07062 InChIKey OZWKMVRBQXNZKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07063 SMILE CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(c1)C(O)=N C19H25N2O3 1 Marvin 26.1 7 2026-09-18 +C07063 InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1 C19H25N2O3 1 Marvin 26.1 7 2026-09-18 +C07063 InChIKey SGUAFYQXFOLMHL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07064 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C07064 InChI InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C07064 InChIKey JCQLYHFGKNRPGE-FCVZTGTOSA-N Marvin 26.1 7 2026-09-18 +C07065 SMILE OC[C@@H]1O[C@@H](CS1)N1C=CC(=N)N=C1[O-] C8H10N3O3S -1 Marvin 26.1 7 2026-09-18 +C07065 InChI InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/p-1/t6-,7+/m0/s1 C8H10N3O3S -1 Marvin 26.1 7 2026-09-18 +C07065 InChIKey JTEGQNOMFQHVDC-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 +C07069 SMILE Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CC[NH+]3CC=C)c2c1 C19H26NO 1 Marvin 26.1 7 2026-09-18 +C07069 InChI 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Marvin 26.1 7 2026-09-18 +C07095 SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +C07095 InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +C07095 InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-18 +C07096 SMILE [O-]c1c(Cl)cccc1Cl C6H3Cl2O -1 Marvin 26.1 7 2026-09-18 +C07096 InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 C6H3Cl2O -1 Marvin 26.1 7 2026-09-18 +C07096 InChIKey HOLHYSJJBXSLMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07097 SMILE Oc1cc(Cl)c(O)c(Cl)c1 C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +C07097 InChI InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +C07097 InChIKey QQAHQUBHRBQWBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07098 SMILE [O-]c1c(Cl)cc(Cl)cc1Cl C6H2Cl3O -1 Marvin 26.1 7 2026-09-18 +C07098 InChI InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C6H2Cl3O -1 Marvin 26.1 7 2026-09-18 +C07098 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26.1 7 2026-09-18 +C07102 InChIKey RSJCPOVKDYSWAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07103 SMILE [O-]C1=CC(=O)C=CC1=O C6H3O3 -1 Marvin 26.1 7 2026-09-18 +C07103 InChI InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C6H3O3 -1 Marvin 26.1 7 2026-09-18 +C07103 InChIKey GPLIMIJPIZGPIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07104 SMILE C[NH+]1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12 C18H19ClN3O 1 Marvin 26.1 7 2026-09-18 +C07104 InChI InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3/p+1 C18H19ClN3O 1 Marvin 26.1 7 2026-09-18 +C07104 InChIKey XJGVXQDUIWGIRW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07105 SMILE [NH3+]CCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCC([NH3+])C([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H57N13O12S2 -8 Marvin 26.1 7 2026-09-18 +C07105 InChI InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/p-8 C46H57N13O12S2 -8 Marvin 26.1 7 2026-09-18 +C07105 InChIKey BJFIDCADFRDPIO-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C07106 SMILE NS(=O)(=O)c1ccc(C[NH3+])cc1 C7H11N2O2S 1 Marvin 26.1 7 2026-09-18 +C07106 InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1 C7H11N2O2S 1 Marvin 26.1 7 2026-09-18 +C07106 InChIKey TYMRLRRVMHJFTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07107 SMILE C[NH2+]CCCC12CCC(c3ccccc13)c1ccccc21 C20H24N 1 Marvin 26.1 7 2026-09-18 +C07107 InChI InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1 C20H24N 1 Marvin 26.1 7 2026-09-18 +C07107 InChIKey QSLMDECMDJKHMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07108 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 C26H30NO 1 Marvin 26.1 7 2026-09-18 +C07108 InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25- C26H30NO 1 Marvin 26.1 7 2026-09-18 +C07108 InChIKey NKANXQFJJICGDU-QPLCGJKRSA-O Marvin 26.1 7 2026-09-18 +C07111 SMILE CCc1ccccc1 C8H10 0 Marvin 26.1 7 2026-09-18 +C07111 InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C8H10 0 Marvin 26.1 7 2026-09-18 +C07111 InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07112 SMILE CC(O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +C07112 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +C07112 InChIKey WAPNOHKVXSQRPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07113 SMILE CC(=O)c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 +C07113 InChI InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-18 +C07113 InChIKey KWOLFJPFCHCOCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07114 SMILE [O-]C(=O)CC(=O)c1ccccc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C07114 InChI InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C07114 InChIKey HXUIDZOMTRMIOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07115 SMILE CN(CCCl)CCCl C5H11Cl2N 0 Marvin 26.1 7 2026-09-18 +C07115 InChI InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 C5H11Cl2N 0 Marvin 26.1 7 2026-09-18 +C07115 InChIKey HAWPXGHAZFHHAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07116 SMILE Cc1cccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1 C25H28ClN2 1 Marvin 26.1 7 2026-09-18 +C07116 InChI InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1 C25H28ClN2 1 Marvin 26.1 7 2026-09-18 +C07116 InChIKey OCJYIGYOJCODJL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07117 SMILE Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C07117 InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C07117 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07118 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C07118 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C07118 InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +C07119 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 C22H32O3 0 Marvin 26.1 7 2026-09-18 +C07119 InChI InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-18 +C07119 InChIKey FRQMUZJSZHZSGN-HBNHAYAOSA-N Marvin 26.1 7 2026-09-18 +C07120 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H30O3 0 Marvin 26.1 7 2026-09-18 +C07120 InChI InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 C22H30O3 0 Marvin 26.1 7 2026-09-18 +C07120 InChIKey VXIMPSPISRVBPZ-NWUMPJBXSA-N Marvin 26.1 7 2026-09-18 +C07122 SMILE [NH3+][C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C([O-])=O C13H18Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C07122 InChI InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 C13H18Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C07122 InChIKey SGDBTWWWUNNDEQ-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C07123 SMILE CCC(=O)\C=C/C=C(/O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 +C07123 InChI InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+ C8H9O4 -1 Marvin 26.1 7 2026-09-18 +C07123 InChIKey UYUFTVIQTSWWST-QVXLNCAUSA-M Marvin 26.1 7 2026-09-18 +C07124 SMILE CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O C20H29N2O5S 1 Marvin 26.1 7 2026-09-18 +C07124 InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1 C20H29N2O5S 1 Marvin 26.1 7 2026-09-18 +C07124 InChIKey DRHKJLXJIQTDTD-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +C07125 SMILE CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C07125 InChI InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C07125 InChIKey SEQDDYPDSLOBDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07126 SMILE Cc1cc(O)c2ccccc2c1O C11H10O2 0 Marvin 26.1 7 2026-09-18 +C07126 InChI InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 +C07126 InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07127 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1 C19H26N5O4 1 Marvin 26.1 7 2026-09-18 +C07127 InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/p+1 C19H26N5O4 1 Marvin 26.1 7 2026-09-18 +C07127 InChIKey VCKUSRYTPJJLNI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07128 SMILE CCOC(=O)C1(CC[NH+](C)CC1)c1ccccc1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 +C07128 InChI InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 +C07128 InChIKey XADCESSVHJOZHK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07129 SMILE CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 +C07129 InChI InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 +C07129 InChIKey XWTYSIMOBUGWOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07130 SMILE CN1c2[nH]cnc2C(=O)N(C)C1=O C7H8N4O2 0 Marvin 26.1 7 2026-09-18 +C07130 InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) C7H8N4O2 0 Marvin 26.1 7 2026-09-18 +C07130 InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07131 SMILE c1nc(cs1)-c1nc2ccccc2[nH]1 C10H7N3S 0 Marvin 26.1 7 2026-09-18 +C07131 InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C10H7N3S 0 Marvin 26.1 7 2026-09-18 +C07131 InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07132 SMILE CCSc1ccc2Sc3ccccc3N(CCC[NH+]3CCN(C)CC3)c2c1 C22H30N3S2 1 Marvin 26.1 7 2026-09-18 +C07132 InChI InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1 C22H30N3S2 1 Marvin 26.1 7 2026-09-18 +C07132 InChIKey XCTYLCDETUVOIP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07139 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](C([O-])=O)c3ccsc3)C(=O)N2[C@H]1C([O-])=O C15H13N2O6S2 -3 Marvin 26.1 7 2026-09-18 +C07139 InChI InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-3/t7-,8-,9+,12-/m1/s1 C15H13N2O6S2 -3 Marvin 26.1 7 2026-09-18 +C07139 InChIKey OHKOGUYZJXTSFX-KZFFXBSXSA-K Marvin 26.1 7 2026-09-18 +C07140 SMILE Clc1ccccc1C[NH+]1CCc2sccc2C1 C14H15ClNS 1 Marvin 26.1 7 2026-09-18 +C07140 InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2/p+1 C14H15ClNS 1 Marvin 26.1 7 2026-09-18 +C07140 InChIKey PHWBOXQYWZNQIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07141 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +C07141 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +C07141 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +C07142 SMILE CC([NH3+])C([O-])=[NH+]c1c(C)cccc1C C11H17N2O 1 Marvin 26.1 7 2026-09-18 +C07142 InChI InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-18 +C07142 InChIKey BUJAGSGYPOAWEI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07143 SMILE C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 +C07143 InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 +C07143 InChIKey SLVMESMUVMCQIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07144 SMILE CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C07144 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C07144 InChIKey LMOINURANNBYCM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07146 SMILE C[C@H]([NH3+])[C@H](O)c1cccc(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C07146 InChI InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C07146 InChIKey WXFIGDLSSYIKKV-RCOVLWMOSA-O Marvin 26.1 7 2026-09-18 +C07147 SMILE C(C1=[NH+]CCN1)c1ccccc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +C07147 InChI InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +C07147 InChIKey JIVZKJJQOZQXQB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07148 SMILE CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-18 +C07148 InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-18 +C07148 InChIKey JLRGJRBPOGGCBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07149 SMILE Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NO3 -1 Marvin 26.1 7 2026-09-18 +C07149 InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C15H14NO3 -1 Marvin 26.1 7 2026-09-18 +C07149 InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07151 SMILE CN(C)C(=[NH2+])NC(N)=[NH2+] C4H13N5 2 Marvin 26.1 7 2026-09-18 +C07151 InChI InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2 C4H13N5 2 Marvin 26.1 7 2026-09-18 +C07151 InChIKey XZWYZXLIPXDOLR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07153 SMILE COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C C16H26NO2 1 Marvin 26.1 7 2026-09-18 +C07153 InChI InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1 C16H26NO2 1 Marvin 26.1 7 2026-09-18 +C07153 InChIKey TVYLLZQTGLZFBW-ZBFHGGJFSA-O Marvin 26.1 7 2026-09-18 +C07155 SMILE [NH3+][C@@H]1CC1c1ccccc1 C9H12N 1 Marvin 26.1 7 2026-09-18 +C07155 InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8?,9-/m1/s1 C9H12N 1 Marvin 26.1 7 2026-09-18 +C07155 InChIKey AELCINSCMGFISI-YGPZHTELSA-O Marvin 26.1 7 2026-09-18 +C07156 SMILE Clc1cccc(c1)N1CC[NH+](CCCN2N=C3C=CC=CN3C2=O)CC1 C19H23ClN5O 1 Marvin 26.1 7 2026-09-18 +C07156 InChI InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1 C19H23ClN5O 1 Marvin 26.1 7 2026-09-18 +C07156 InChIKey PHLBKPHSAVXXEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07159 SMILE CC1=CC(=O)C(CC([O-])=O)C1(C)C C10H13O3 -1 Marvin 26.1 7 2026-09-18 +C07159 InChI InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1 C10H13O3 -1 Marvin 26.1 7 2026-09-18 +C07159 InChIKey UJJNLVMCZZZXFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07160 SMILE CC1=CC(=O)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C07160 InChI InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17-,19+,23+,24+,25-,29+/m0/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C07160 InChIKey QRPFCCJPSQOMPY-WNZSEHGDSA-I Marvin 26.1 7 2026-09-18 +C07163 SMILE CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1 C21H28NO 1 Marvin 26.1 7 2026-09-18 +C07163 InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1 C21H28NO 1 Marvin 26.1 7 2026-09-18 +C07163 InChIKey USSIQXCVUWKGNF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07164 SMILE C[NH2+][C@@H](C)Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 +C07164 InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C10H16N 1 Marvin 26.1 7 2026-09-18 +C07164 InChIKey MYWUZJCMWCOHBA-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +C07165 SMILE [O-]P([O-])(=O)OCC(Cl)(Cl)Cl C2H2Cl3O4P -2 Marvin 26.1 7 2026-09-18 +C07165 InChI InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/p-2 C2H2Cl3O4P -2 Marvin 26.1 7 2026-09-18 +C07165 InChIKey YYQRGCZGSFRBAM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07166 SMILE [NH3+]CCNCCNCC[NH3+] C6H20N4 2 Marvin 26.1 7 2026-09-18 +C07166 InChI InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2 C6H20N4 2 Marvin 26.1 7 2026-09-18 +C07166 InChIKey VILCJCGEZXAXTO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07168 SMILE CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C21H25F3N3S 1 Marvin 26.1 7 2026-09-18 +C07168 InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C21H25F3N3S 1 Marvin 26.1 7 2026-09-18 +C07168 InChIKey ZEWQUBUPAILYHI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07171 SMILE OC(CC[NH+]1CCCCC1)(C1CCCCC1)c1ccccc1 C20H32NO 1 Marvin 26.1 7 2026-09-18 +C07171 InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1 C20H32NO 1 Marvin 26.1 7 2026-09-18 +C07171 InChIKey HWHLPVGTWGOCJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07172 SMILE CC(CN1c2ccccc2Sc2ccccc12)C[NH+](C)C C18H23N2S 1 Marvin 26.1 7 2026-09-18 +C07172 InChI InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1 C18H23N2S 1 Marvin 26.1 7 2026-09-18 +C07172 InChIKey ZZHLYYDVIOPZBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07174 SMILE O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 C22H25N2OS 1 Marvin 26.1 7 2026-09-18 +C07174 InChI InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1 C22H25N2OS 1 Marvin 26.1 7 2026-09-18 +C07174 InChIKey CHQOEHPMXSHGCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07175 SMILE C[NH+]1CCC(CN2c3ccccc3Sc3ccccc23)C1 C18H21N2S 1 Marvin 26.1 7 2026-09-18 +C07175 InChI InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1 C18H21N2S 1 Marvin 26.1 7 2026-09-18 +C07175 InChIKey HTMIBDQKFHUPSX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07177 SMILE COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 +C07177 InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-2/t11-,12+,15-/m1/s1 C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 +C07177 InChIKey RJQXTJLFIWVMTO-TYNCELHUSA-L Marvin 26.1 7 2026-09-18 +C07178 SMILE COc1cc(cc(OC)c1OC)C(O)=NCc1ccc(OCC[NH+](C)C)cc1 C21H29N2O5 1 Marvin 26.1 7 2026-09-18 +C07178 InChI InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/p+1 C21H29N2O5 1 Marvin 26.1 7 2026-09-18 +C07178 InChIKey FEZBIKUBAYAZIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07180 SMILE C[NH+](C)CCN(Cc1ccccc1)c1ccccn1 C16H22N3 1 Marvin 26.1 7 2026-09-18 +C07180 InChI InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1 C16H22N3 1 Marvin 26.1 7 2026-09-18 +C07180 InChIKey UFLGIAIHIAPJJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07182 SMILE [NH3+]C(CO)(CO)CO C4H12NO3 1 Marvin 26.1 7 2026-09-18 +C07182 InChI InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C4H12NO3 1 Marvin 26.1 7 2026-09-18 +C07182 InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07184 SMILE [Cl-].CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1NC(=[NH2+])N=C2[O-] C13H21ClN6O4 0 Marvin 26.1 7 2026-09-18 +C07184 InChI InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1 C13H21ClN6O4 0 Marvin 26.1 7 2026-09-18 +C07184 InChIKey ZCDDBUOENGJMLV-QRPNPIFTSA-N Marvin 26.1 7 2026-09-18 +C07185 SMILE CCCC(CCC)C([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 +C07185 InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 +C07185 InChIKey NIJJYAXOARWZEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07187 SMILE COc1ccc(cc1)C(C[NH+](C)C)C1(O)CCCCC1 C17H28NO2 1 Marvin 26.1 7 2026-09-18 +C07187 InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1 C17H28NO2 1 Marvin 26.1 7 2026-09-18 +C07187 InChIKey PNVNVHUZROJLTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07188 SMILE COc1ccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC C27H39N2O4 1 Marvin 26.1 7 2026-09-18 +C07188 InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1 C27H39N2O4 1 Marvin 26.1 7 2026-09-18 +C07188 InChIKey SGTNSNPWRIOYBX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07189 SMILE OCC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C07189 InChI InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C07189 InChIKey ZWVHTXAYIKBMEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07190 SMILE Cn1cc[nH+]c1[S-] C4H6N2S 0 Marvin 26.1 7 2026-09-18 +C07190 InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) C4H6N2S 0 Marvin 26.1 7 2026-09-18 +C07190 InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07192 SMILE COc1ccc2Sc3ccccc3N(C[C@H](C)C[NH+](C)C)c2c1 C19H25N2OS 1 Marvin 26.1 7 2026-09-18 +C07192 InChI InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/t14-/m1/s1 C19H25N2OS 1 Marvin 26.1 7 2026-09-18 +C07192 InChIKey VRQVVMDWGGWHTJ-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +C07194 SMILE CC([NH3+])(Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 +C07194 InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 +C07194 InChIKey CJCSPKMFHVPWAR-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +C07195 SMILE O.Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C10H16N5O5 1 Marvin 26.1 7 2026-09-18 +C07195 InChI InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/p+1/t4-,6-,7+,10-;/m1./s1 C10H16N5O5 1 Marvin 26.1 7 2026-09-18 +C07195 InChIKey ZTHWFVSEMLMLKT-CAMOTBBTSA-O Marvin 26.1 7 2026-09-18 +C07196 SMILE COC(=O)C(C1CCCC[NH2+]1)c1ccccc1 C14H20NO2 1 Marvin 26.1 7 2026-09-18 +C07196 InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1 C14H20NO2 1 Marvin 26.1 7 2026-09-18 +C07196 InChIKey DUGOZIWVEXMGBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07198 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C20H30O2 0 Marvin 26.1 7 2026-09-18 +C07198 InChI InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +C07198 InChIKey GCKMFJBGXUYNAG-HLXURNFRSA-N Marvin 26.1 7 2026-09-18 +C07199 SMILE CC[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 C21H26N3O2 -1 Marvin 26.1 7 2026-09-18 +C07199 InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p-1/t14-,15+,19-/m1/s1 C21H26N3O2 -1 Marvin 26.1 7 2026-09-18 +C07199 InChIKey KPJZHOPZRAFDTN-ZRGWGRIASA-M Marvin 26.1 7 2026-09-18 +C07201 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O9 2 Marvin 26.1 7 2026-09-18 +C07201 InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H60N4O9 2 Marvin 26.1 7 2026-09-18 +C07201 InChIKey JXLYSJRDGCGARV-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 +C07202 SMILE COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1 C15H26NO3 1 Marvin 26.1 7 2026-09-18 +C07202 InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1 C15H26NO3 1 Marvin 26.1 7 2026-09-18 +C07202 InChIKey IUBSYMUCCVWXPE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07203 SMILE Cc1ncc(n1CCO)[N+]([O-])=O C6H9N3O3 0 Marvin 26.1 7 2026-09-18 +C07203 InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 C6H9N3O3 0 Marvin 26.1 7 2026-09-18 +C07203 InChIKey VAOCPAMSLUNLGC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07204 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-18 +C07204 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-18 +C07204 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 +C07205 SMILE CC(C)(C(=O)c1cccnc1)c1cccnc1 C14H14N2O 0 Marvin 26.1 7 2026-09-18 +C07205 InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 C14H14N2O 0 Marvin 26.1 7 2026-09-18 +C07205 InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07206 SMILE COc1cc(ccc1Cc1cn(C)c2ccc(cc12)[NH+]=C([O-])OC1CCCC1)C(O)=NS(=O)(=O)c1ccccc1C C31H33N3O6S 0 Marvin 26.1 7 2026-09-18 +C07206 InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) C31H33N3O6S 0 Marvin 26.1 7 2026-09-18 +C07206 InChIKey YEEZWCHGZNKEEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07207 SMILE OC[C@@H]1CC[C@@H](O1)N1C=CC(=N)N=C1[O-] C9H12N3O3 -1 Marvin 26.1 7 2026-09-18 +C07207 InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/p-1/t6-,8+/m0/s1 C9H12N3O3 -1 Marvin 26.1 7 2026-09-18 +C07207 InChIKey WREGKURFCTUGRC-POYBYMJQSA-M Marvin 26.1 7 2026-09-18 +C07208 SMILE Cc1cccc(C)c1 C8H10 0 Marvin 26.1 7 2026-09-18 +C07208 InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 +C07208 InChIKey IVSZLXZYQVIEFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07209 SMILE Cc1cccc(C=O)c1 C8H8O 0 Marvin 26.1 7 2026-09-18 +C07209 InChI InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-18 +C07209 InChIKey OVWYEQOVUDKZNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07210 SMILE CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C1[O-] C10H12N5O4 -1 Marvin 26.1 7 2026-09-18 +C07210 InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/p-1/t6-,7+,8+/m0/s1 C10H12N5O4 -1 Marvin 26.1 7 2026-09-18 +C07210 InChIKey HBOMLICNUCNMMY-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 +C07211 SMILE Cc1cccc(c1)C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 +C07211 InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 +C07211 InChIKey GPSDUZXPYCFOSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07212 SMILE Cc1ccccc1C C8H10 0 Marvin 26.1 7 2026-09-18 +C07212 InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 +C07212 InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07213 SMILE Cc1ccccc1CO C8H10O 0 Marvin 26.1 7 2026-09-18 +C07213 InChI InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +C07213 InChIKey XPNGNIFUDRPBFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07214 SMILE Cc1ccccc1C=O C8H8O 0 Marvin 26.1 7 2026-09-18 +C07214 InChI InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-18 +C07214 InChIKey BTFQKIATRPGRBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07215 SMILE Cc1ccccc1C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 +C07215 InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 +C07215 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07216 SMILE Cc1cccc(CO)c1 C8H10O 0 Marvin 26.1 7 2026-09-18 +C07216 InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +C07216 InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07218 SMILE C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC([O-])=N3)cc12 C16H21N3O2 0 Marvin 26.1 7 2026-09-18 +C07218 InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 C16H21N3O2 0 Marvin 26.1 7 2026-09-18 +C07218 InChIKey ULSDMUVEXKOYBU-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C07219 SMILE CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1 C19H21N3O 0 Marvin 26.1 7 2026-09-18 +C07219 InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 C19H21N3O 0 Marvin 26.1 7 2026-09-18 +C07219 InChIKey ZAFYATHCZYHLPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07220 SMILE CC([NH3+])COc1c(C)cccc1C C11H18NO 1 Marvin 26.1 7 2026-09-18 +C07220 InChI InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +C07220 InChIKey VLPIATFUUWWMKC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07221 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])N3CCN(C3=O)S(C)(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 +C07221 InChI InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-3/t12-,13-,14+,17-/m1/s1 C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 +C07221 InChIKey YPBATNHYBCGSSN-VWPFQQQWSA-K Marvin 26.1 7 2026-09-18 +C07222 SMILE COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C C29H39FN3O3 1 Marvin 26.1 7 2026-09-18 +C07222 InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1 C29H39FN3O3 1 Marvin 26.1 7 2026-09-18 +C07222 InChIKey HBNPJJILLOYFJU-VMPREFPWSA-O Marvin 26.1 7 2026-09-18 +C07224 SMILE Cc1nc(O)c(cc1-c1ccncc1)C#N C12H9N3O 0 Marvin 26.1 7 2026-09-18 +C07224 InChI InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) C12H9N3O 0 Marvin 26.1 7 2026-09-18 +C07224 InChIKey PZRHRDRVRGEVNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07225 SMILE CN(C)c1ccc(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 +C07225 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 +C07225 InChIKey DYKFCLLONBREIL-KVUCHLLUSA-M Marvin 26.1 7 2026-09-18 +C07228 SMILE Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 C28H28NO4S 1 Marvin 26.1 7 2026-09-18 +C07228 InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1 C28H28NO4S 1 Marvin 26.1 7 2026-09-18 +C07228 InChIKey GZUITABIAKMVPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07230 SMILE CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 C16H24N2O2 0 Marvin 26.1 7 2026-09-18 +C07230 InChI InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 C16H24N2O2 0 Marvin 26.1 7 2026-09-18 +C07230 InChIKey KLPWJLBORRMFGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07231 SMILE CO[C@]1(N=C([O-])C(C([O-])=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C20H17N6O9S -3 Marvin 26.1 7 2026-09-18 +C07231 InChI InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-3/t12?,18-,20+/m1/s1 C20H17N6O9S -3 Marvin 26.1 7 2026-09-18 +C07231 InChIKey JWCSIUVGFCSJCK-CAVRMKNVSA-K Marvin 26.1 7 2026-09-18 +C07235 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 +C07235 InChI InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/p-1/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 +C07235 InChIKey ATEBXHFBFRCZMA-VXTBVIBXSA-M Marvin 26.1 7 2026-09-18 +C07236 SMILE CC([NH3+])C12CC3CC(CC(C3)C1)C2 C12H22N 1 Marvin 26.1 7 2026-09-18 +C07236 InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/p+1 C12H22N 1 Marvin 26.1 7 2026-09-18 +C07236 InChIKey UBCHPRBFMUDMNC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07239 SMILE C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C07239 InChI InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/t12-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C07239 InChIKey IOVGROKTTNBUGK-SJCJKPOMSA-O Marvin 26.1 7 2026-09-18 +C07240 SMILE CC(C)[C@H]([NH+]=C([O-])N(C)Cc1csc(n1)C(C)C)C([O-])=N[C@H](C[C@H](O)[C@H](Cc1ccccc1)N=C([O-])OCc1cncs1)Cc1ccccc1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-18 +C07240 InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/p-2/t28-,31-,32-,33-/m0/s1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-18 +C07240 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-L Marvin 26.1 7 2026-09-18 +C07241 SMILE OCc1cc(ccc1O)C(O)C[NH2+]CCCCCCOCCCCc1ccccc1 C25H38NO4 1 Marvin 26.1 7 2026-09-18 +C07241 InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1 C25H38NO4 1 Marvin 26.1 7 2026-09-18 +C07241 InChIKey GIIZNNXWQWCKIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07245 SMILE C[C@H](Cc1ccccc1)[NH+](C)CC#C C13H18N 1 Marvin 26.1 7 2026-09-18 +C07245 InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 C13H18N 1 Marvin 26.1 7 2026-09-18 +C07245 InChIKey MEZLKOACVSPNER-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +C07246 SMILE C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 C17H18Cl2N 1 Marvin 26.1 7 2026-09-18 +C07246 InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1 C17H18Cl2N 1 Marvin 26.1 7 2026-09-18 +C07246 InChIKey VGKDLMBJGBXTGI-SJCJKPOMSA-O Marvin 26.1 7 2026-09-18 +C07247 SMILE CC(C)CC([NH+](C)C)C1(CCC1)c1ccc(Cl)cc1 C17H27ClN 1 Marvin 26.1 7 2026-09-18 +C07247 InChI InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1 C17H27ClN 1 Marvin 26.1 7 2026-09-18 +C07247 InChIKey UNAANXDKBXWMLN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07250 SMILE CCOc1ccc2ccccc2c1C(O)=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C21H21N2O5S -1 Marvin 26.1 7 2026-09-18 +C07250 InChI InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1 C21H21N2O5S -1 Marvin 26.1 7 2026-09-18 +C07250 InChIKey GPXLMGHLHQJAGZ-JTDSTZFVSA-M Marvin 26.1 7 2026-09-18 +C07251 SMILE O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC1CCC1)c45 C21H28NO4 1 Marvin 26.1 7 2026-09-18 +C07251 InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19-,20-,21+/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 +C07251 InChIKey NETZHAKZCGBWSS-CEDHKZHLSA-O Marvin 26.1 7 2026-09-18 +C07252 SMILE Oc1ccc2C[C@H]3[NH+](CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C07252 InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C07252 InChIKey UZHSEJADLWPNLE-GRGSLBFTSA-O Marvin 26.1 7 2026-09-18 +C07253 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C07253 InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C07253 InChIKey DQCKKXVULJGBQN-XFWGSAIBSA-O Marvin 26.1 7 2026-09-18 +C07254 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 +C07254 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 +C07254 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-18 +C07255 SMILE CCCc1c2OC(=CC(=O)c2cc2C(=O)C=C(N(CC)c12)C([O-])=O)C([O-])=O C19H15NO7 -2 Marvin 26.1 7 2026-09-18 +C07255 InChI InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2 C19H15NO7 -2 Marvin 26.1 7 2026-09-18 +C07255 InChIKey RQTOOFIXOKYGAN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07256 SMILE CCC1=NN(CCC[NH+]2CCN(CC2)c2cccc(Cl)c2)C(=O)N1CCOc1ccccc1 C25H33ClN5O2 1 Marvin 26.1 7 2026-09-18 +C07256 InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1 C25H33ClN5O2 1 Marvin 26.1 7 2026-09-18 +C07256 InChIKey VRBKIVRKKCLPHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07257 SMILE Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C([O-])=NC(C)(C)C C32H45N3O4S 0 Marvin 26.1 7 2026-09-18 +C07257 InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 C32H45N3O4S 0 Marvin 26.1 7 2026-09-18 +C07257 InChIKey QAGYKUNXZHXKMR-HKWSIXNMSA-N Marvin 26.1 7 2026-09-18 +C07258 SMILE CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C C12H19N2O2 1 Marvin 26.1 7 2026-09-18 +C07258 InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 C12H19N2O2 1 Marvin 26.1 7 2026-09-18 +C07258 InChIKey ALWKGYPQUAPLQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07259 SMILE CCCc1nn(C)c2c1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1 C22H30N6O4S 0 Marvin 26.1 7 2026-09-18 +C07259 InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) C22H30N6O4S 0 Marvin 26.1 7 2026-09-18 +C07259 InChIKey BNRNXUUZRGQAQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07261 SMILE C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C C8H24O2Si3 0 Marvin 26.1 7 2026-09-18 +C07261 InChI InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3 C8H24O2Si3 0 Marvin 26.1 7 2026-09-18 +C07261 InChIKey CXQXSVUQTKDNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07263 SMILE Cc1ccnc2N(C3CC3)c3ncccc3C([O-])=[NH+]c12 C15H14N4O 0 Marvin 26.1 7 2026-09-18 +C07263 InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) C15H14N4O 0 Marvin 26.1 7 2026-09-18 +C07263 InChIKey NQDJXKOVJZTUJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07264 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC[NH+](C)Cc1ccccc1 C26H30N3O6 1 Marvin 26.1 7 2026-09-18 +C07264 InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/p+1 C26H30N3O6 1 Marvin 26.1 7 2026-09-18 +C07264 InChIKey ZBBHBTPTTSWHBA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07266 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC C17H18N2O6 0 Marvin 26.1 7 2026-09-18 +C07266 InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 C17H18N2O6 0 Marvin 26.1 7 2026-09-18 +C07266 InChIKey HYIMSNHJOBLJNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07267 SMILE COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C C21H26N2O7 0 Marvin 26.1 7 2026-09-18 +C07267 InChI InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 C21H26N2O7 0 Marvin 26.1 7 2026-09-18 +C07267 InChIKey UIAGMCDKSXEBJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07268 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)[N+]([O-])=O C8H5N4O5 -1 Marvin 26.1 7 2026-09-18 +C07268 InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/p-1/b9-3+ C8H5N4O5 -1 Marvin 26.1 7 2026-09-18 +C07268 InChIKey NXFQHRVNIOXGAQ-YCRREMRBSA-M Marvin 26.1 7 2026-09-18 +C07269 SMILE [FeH].N=O.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C5H2FeN6O 0 Marvin 26.1 7 2026-09-18 +C07269 InChI InChI=1S/5CN.Fe.HNO.H/c5*1-2;;1-2;/h;;;;;;1H; C5H2FeN6O 0 Marvin 26.1 7 2026-09-18 +C07269 InChIKey PEYRVJJXURMMNJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07270 SMILE CN\C(NCCSCc1csc(C[NH+](C)C)n1)=C/[N+]([O-])=O C12H22N5O2S2 1 Marvin 26.1 7 2026-09-18 +C07270 InChI InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+1/b11-6+ C12H22N5O2S2 1 Marvin 26.1 7 2026-09-18 +C07270 InChIKey SGXXNSQHWDMGGP-IZZDOVSWSA-O Marvin 26.1 7 2026-09-18 +C07271 SMILE CC(=C)[C@@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C07271 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C07271 InChIKey CCEFMUBVSUDRLG-XNWIYYODSA-N Marvin 26.1 7 2026-09-18 +C07272 SMILE [O-]C1=NC(=O)C=C1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 +C07272 InChI InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/p-1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 +C07272 InChIKey PEEHTFAAVSWFBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07273 SMILE [O-]C1=NC(=O)CC1 C4H4NO2 -1 Marvin 26.1 7 2026-09-18 +C07273 InChI InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/p-1 C4H4NO2 -1 Marvin 26.1 7 2026-09-18 +C07273 InChIKey KZNICNPSHKQLFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07274 SMILE C[NH2+]CCC=C1c2ccccc2CCc2ccccc12 C19H22N 1 Marvin 26.1 7 2026-09-18 +C07274 InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 C19H22N 1 Marvin 26.1 7 2026-09-18 +C07274 InChIKey PHVGLTMQBUFIQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07275 SMILE [O-]C1=NC(=O)CCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C07275 InChI InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +C07275 InChIKey KNCYXPMJDCCGSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07276 SMILE CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C07276 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C07276 InChIKey WKZWTZTZWGWEGE-UTLUCORTSA-N Marvin 26.1 7 2026-09-18 +C07277 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C07277 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C07277 InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-18 +C07278 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +C07278 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +C07278 InChIKey HMQPEDMEOBLSQB-UITYFYQISA-M Marvin 26.1 7 2026-09-18 +C07279 SMILE [NH3+]CC[As](O)([O-])=O C2H8AsNO3 0 Marvin 26.1 7 2026-09-18 +C07279 InChI InChI=1S/C2H8AsNO3/c4-2-1-3(5,6)7/h1-2,4H2,(H2,5,6,7) C2H8AsNO3 0 Marvin 26.1 7 2026-09-18 +C07279 InChIKey BWJNQNUSFBJWOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07280 SMILE [O-]C1=NC(=S)SC1 C3H2NOS2 -1 Marvin 26.1 7 2026-09-18 +C07280 InChI InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/p-1 C3H2NOS2 -1 Marvin 26.1 7 2026-09-18 +C07280 InChIKey KIWUVOGUEXMXSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07281 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C07282 SMILE [NH3+]CCCC[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C11H24N4O2 2 Marvin 26.1 7 2026-09-18 +C07285 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 +C07285 InChI InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 +C07285 InChIKey CKIPPJHUIHDREQ-TUJAQXOJSA-N Marvin 26.1 7 2026-09-18 +C07287 SMILE CC(C)=CCCC(C)=O C8H14O 0 Marvin 26.1 7 2026-09-18 +C07287 InChI InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 C8H14O 0 Marvin 26.1 7 2026-09-18 +C07287 InChIKey UHEPJGULSIKKTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07288 SMILE CC(O)CCC=C(C)C C8H16O 0 Marvin 26.1 7 2026-09-18 +C07288 InChI InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 C8H16O 0 Marvin 26.1 7 2026-09-18 +C07288 InChIKey OHEFFKYYKJVVOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07289 SMILE CCCCCC#CC\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C07289 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C07289 InChIKey SAOSKFBYQJLQOS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +C07290 SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CC=C(C)C)c1ccc(O)cc1O C21H19O6 -1 Marvin 26.1 7 2026-09-18 +C07290 InChI InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-18 +C07290 InChIKey AZPLXDBZIQMMMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07294 SMILE C[As](O)([O-])=O CH4AsO3 -1 Marvin 26.1 7 2026-09-18 +C07294 InChI InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1 CH4AsO3 -1 Marvin 26.1 7 2026-09-18 +C07294 InChIKey QYPPRTNMGCREIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07295 SMILE C[As](O)O CH5AsO2 0 Marvin 26.1 7 2026-09-18 +C07295 InChI InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3 CH5AsO2 0 Marvin 26.1 7 2026-09-18 +C07295 InChIKey OXBIRPQQKCQWGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07296 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C07296 InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C07296 InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-18 +C07297 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C07297 InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C07297 InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-18 +C07301 SMILE O[C@@H](C([O-])=N)c1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C07301 InChI InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/p-1/t7-/m1/s1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C07301 InChIKey MAGPZHKLEZXLNU-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +C07302 SMILE COc1ccc(cc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C07302 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t17?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C07302 InChIKey QSLKARMQBYYEDQ-SOHGBHMBSA-I Marvin 26.1 7 2026-09-18 +C07303 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C07303 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C07303 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-18 +C07304 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +C07304 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +C07304 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-18 +C07306 SMILE CC(O)C(CO)N=C([O-])C1CSSCC(N=C([O-])C([NH3+])Cc2ccccc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(Cc2c[nH]c3ccccc23)C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)O)C([O-])=N1 C49H61N10O10S2 -5 Marvin 26.1 7 2026-09-18 +C07306 InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/p-5 C49H61N10O10S2 -5 Marvin 26.1 7 2026-09-18 +C07306 InChIKey DEQANNDTNATYII-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +C07307 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +C07307 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +C07307 InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-18 +C07308 SMILE C[As](C)([O-])=O C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 +C07308 InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 +C07308 InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07309 SMILE CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1 C12H21N2O3S 1 Marvin 26.1 7 2026-09-18 +C07309 InChI InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1 C12H21N2O3S 1 Marvin 26.1 7 2026-09-18 +C07309 InChIKey ZBMZVLHSJCTVON-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07310 SMILE CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12 C24H32O4S 0 Marvin 26.1 7 2026-09-18 +C07310 InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 C24H32O4S 0 Marvin 26.1 7 2026-09-18 +C07310 InChIKey LXMSZDCAJNLERA-ZHYRCANASA-N Marvin 26.1 7 2026-09-18 +C07311 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@]12C C21H32N2O 0 Marvin 26.1 7 2026-09-18 +C07311 InChI InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C21H32N2O 0 Marvin 26.1 7 2026-09-18 +C07311 InChIKey LKAJKIOFIWVMDJ-IYRCEVNGSA-N Marvin 26.1 7 2026-09-18 +C07312 SMILE CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)N=C1[O-] C10H11N2O4 -1 Marvin 26.1 7 2026-09-18 +C07312 InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1 C10H11N2O4 -1 Marvin 26.1 7 2026-09-18 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +C07347 InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +C07347 InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +C07348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 +C07348 InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 +C07348 InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 +C07349 SMILE C[NH2+][C@@H]1CC2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 +C07349 InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19?,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 +C07349 InChIKey YFYYWLWHOINTHH-GTDVCXGISA-O Marvin 26.1 7 2026-09-18 +C07350 SMILE CC(C)CC(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-18 +C07350 InChI 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InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h10,13,16-17,19-20H,2-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b13-10-/t16-,17+/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 +C07355 InChIKey WBZXABQRBWTVNN-JINBKUQRSA-M Marvin 26.1 7 2026-09-18 +C07356 SMILE [O-]C(=O)CCc1nc(c(o1)-c1ccccc1)-c1ccccc1 C18H14NO3 -1 Marvin 26.1 7 2026-09-18 +C07356 InChI InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/p-1 C18H14NO3 -1 Marvin 26.1 7 2026-09-18 +C07356 InChIKey OFPXSFXSNFPTHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07357 SMILE CC\C=C/C\C=C/C\C=C/[C@H](O)[C@H](O)CCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C07357 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,13-10-/t16-,17+/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C07357 InChIKey VWKNCZXDXPBMJN-SEACIKGESA-M Marvin 26.1 7 2026-09-18 +C07359 SMILE OC1N=C(c2ccccc2)c2cc(Cl)ccc2[NH+]=C1[O-] C15H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C07359 InChI InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) C15H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C07359 InChIKey ADIMAYPTOBDMTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07360 SMILE CC[NH+](CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1 C22H32NO3 1 Marvin 26.1 7 2026-09-18 +C07360 InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/p+1 C22H32NO3 1 Marvin 26.1 7 2026-09-18 +C07360 InChIKey XIQVNETUBQGFHX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07361 SMILE [Na+].CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c2ccccc2)C(=O)C1=O C23H24N5NaO7S -2 Marvin 26.1 7 2026-09-18 +C07361 InChI InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-3/t13-,14-,15+,20-;/m1./s1 C23H24N5NaO7S -2 Marvin 26.1 7 2026-09-18 +C07361 InChIKey WCMIIGXFCMNQDS-IDYPWDAWSA-K Marvin 26.1 7 2026-09-18 +C07362 SMILE BrCCC(=O)N1CCN(CC1)C(=O)CCBr C10H16Br2N2O2 0 Marvin 26.1 7 2026-09-18 +C07362 InChI InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2 C10H16Br2N2O2 0 Marvin 26.1 7 2026-09-18 +C07362 InChIKey NJBFOOCLYDNZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07363 SMILE Cc1cc(c(O)c(C)c1CC1=[NH+]CCN1)C(C)(C)C C16H25N2O 1 Marvin 26.1 7 2026-09-18 +C07363 InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1 C16H25N2O 1 Marvin 26.1 7 2026-09-18 +C07363 InChIKey WYWIFABBXFUGLM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07366 SMILE Clc1ccc2N(CC3CC3)C(=O)CN=C(c3ccccc3)c2c1 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InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/p-1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-18 +C07371 InChIKey DQMZLTXERSFNPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07372 SMILE CCCN(CCC)S(=O)(=O)c1ccc(cc1)C([O-])=O C13H18NO4S -1 Marvin 26.1 7 2026-09-18 +C07372 InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/p-1 C13H18NO4S -1 Marvin 26.1 7 2026-09-18 +C07372 InChIKey DBABZHXKTCFAPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07373 SMILE CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C C31H48O2S2 0 Marvin 26.1 7 2026-09-18 +C07373 InChI InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3 C31H48O2S2 0 Marvin 26.1 7 2026-09-18 +C07373 InChIKey FYPMFJGVHOHGLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07375 SMILE CC[NH+](CC)CCOC(=O)c1ccc(N)cc1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 +C07375 InChI InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 +C07375 InChIKey MFDFERRIHVXMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07376 SMILE [Cl-].CNNCc1ccc(cc1)C(=O)NC(C)C C12H19ClN3O -1 Marvin 26.1 7 2026-09-18 +C07376 InChI InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H/p-1 C12H19ClN3O -1 Marvin 26.1 7 2026-09-18 +C07376 InChIKey DERJYEZSLHIUKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07378 SMILE OC(CC[NH+]1CCCC1)(C1CCCCC1)c1ccccc1 C19H30NO 1 Marvin 26.1 7 2026-09-18 +C07378 InChI InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1 C19H30NO 1 Marvin 26.1 7 2026-09-18 +C07378 InChIKey WYDUSKDSKCASEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07379 SMILE C[NH+](C)CCCN1c2ccccc2Sc2ccccc12 C17H21N2S 1 Marvin 26.1 7 2026-09-18 +C07379 InChI InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3/p+1 C17H21N2S 1 Marvin 26.1 7 2026-09-18 +C07379 InChIKey ZGUGWUXLJSTTMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07381 SMILE CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1 C21H28NO3 1 Marvin 26.1 7 2026-09-18 +C07381 InChI InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1 C21H28NO3 1 Marvin 26.1 7 2026-09-18 +C07381 InChIKey JWHAUXFOSRPERK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07383 SMILE CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC C16H27N2O3 1 Marvin 26.1 7 2026-09-18 +C07383 InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C16H27N2O3 1 Marvin 26.1 7 2026-09-18 +C07383 InChIKey KCLANYCVBBTKTO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07384 SMILE [Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)[NH+](C)C)c2c1 C20H25ClN2OS 0 Marvin 26.1 7 2026-09-18 +C07384 InChI InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H C20H25ClN2OS 0 Marvin 26.1 7 2026-09-18 +C07384 InChIKey UGVNGSMLNPWNNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07389 SMILE CN1CCC[NH+]=C1\C=C\c1cccs1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O C34H29N2O6S -1 Marvin 26.1 7 2026-09-18 +C07389 InChI InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/p-1/b;6-5+ C34H29N2O6S -1 Marvin 26.1 7 2026-09-18 +C07389 InChIKey AQXXZDYPVDOQEE-MXDQRGINSA-M Marvin 26.1 7 2026-09-18 +C07391 SMILE CCC1=NC(=[NH2+])NC(N)=C1c1ccc(Cl)cc1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 +C07391 InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/p+1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 +C07391 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07393 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)\C(C[C@]4(C)[C@H]3CC[C@]12C)=C/O C21H32O3 0 Marvin 26.1 7 2026-09-18 +C07393 InChI InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C07393 InChIKey ICMWWNHDUZJFDW-DHODBPELSA-N Marvin 26.1 7 2026-09-18 +C07394 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 +C07394 InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 +C07394 InChIKey RCINICONZNJXQF-VAZQATRQSA-N Marvin 26.1 7 2026-09-18 +C07395 SMILE [NH3+]CCC(O)(P(O)([O-])=O)P(O)([O-])=O C3H10NO7P2 -1 Marvin 26.1 7 2026-09-18 +C07395 InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-1 C3H10NO7P2 -1 Marvin 26.1 7 2026-09-18 +C07395 InChIKey WRUUGTRCQOWXEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07397 SMILE OCCOCC[NH+]1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 C21H26N3O2S 1 Marvin 26.1 7 2026-09-18 +C07397 InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/p+1 C21H26N3O2S 1 Marvin 26.1 7 2026-09-18 +C07397 InChIKey URKOMYMAXPYINW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07398 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C([O-])=O C25H29N2O5 -1 Marvin 26.1 7 2026-09-18 +C07398 InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p-1/t17-,21-,22-/m0/s1 C25H29N2O5 -1 Marvin 26.1 7 2026-09-18 +C07398 InChIKey JSDRRTOADPPCHY-HSQYWUDLSA-M Marvin 26.1 7 2026-09-18 +C07400 SMILE CN1C=CC=CC1=CN=O C7H8N2O 0 Marvin 26.1 7 2026-09-18 +C07400 InChI InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3 C7H8N2O 0 Marvin 26.1 7 2026-09-18 +C07400 InChIKey JBKPUQTUERUYQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07401 SMILE CC[NH+](CC)CCNC(=O)c1ccc(N)cc1 C13H22N3O 1 Marvin 26.1 7 2026-09-18 +C07401 InChI InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1 C13H22N3O 1 Marvin 26.1 7 2026-09-18 +C07401 InChIKey REQCZEXYDRLIBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07402 SMILE CNNCc1ccc(cc1)C(=O)NC(C)C C12H19N3O 0 Marvin 26.1 7 2026-09-18 +C07402 InChI InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) C12H19N3O 0 Marvin 26.1 7 2026-09-18 +C07402 InChIKey CPTBDICYNRMXFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07403 SMILE CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C20H25ClN3S 1 Marvin 26.1 7 2026-09-18 +C07403 InChI InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C20H25ClN3S 1 Marvin 26.1 7 2026-09-18 +C07403 InChIKey WIKYUJGCLQQFNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07404 SMILE CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C C17H21N2S 1 Marvin 26.1 7 2026-09-18 +C07404 InChI InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1 C17H21N2S 1 Marvin 26.1 7 2026-09-18 +C07404 InChIKey PWWVAXIEGOYWEE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07405 SMILE CCC(=O)c1ccc2Sc3ccccc3N(CC(C)[NH+](C)C)c2c1 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 +C07405 InChI InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 +C07405 InChIKey UVOIBTBFPOZKGP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07406 SMILE CCC(=O)OC(Cc1ccccc1)([C@H](C)C[NH+](C)C)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 +C07406 InChI InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 +C07406 InChIKey XLMALTXPSGQGBX-GCJKJVERSA-O Marvin 26.1 7 2026-09-18 +C07407 SMILE CC(C)[NH2+]CC(O)COc1cccc2ccccc12 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +C07407 InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +C07407 InChIKey AQHHHDLHHXJYJD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07408 SMILE C[NH2+]CCCC1c2ccccc2C=Cc2ccccc12 C19H22N 1 Marvin 26.1 7 2026-09-18 +C07408 InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1 C19H22N 1 Marvin 26.1 7 2026-09-18 +C07408 InChIKey BWPIARFWQZKAIA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07409 SMILE CN1CCC[NH+]=C1\C=C\c1cccs1 C11H15N2S 1 Marvin 26.1 7 2026-09-18 +C07409 InChI InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/p+1/b6-5+ C11H15N2S 1 Marvin 26.1 7 2026-09-18 +C07409 InChIKey YSAUAVHXTIETRK-AATRIKPKSA-O Marvin 26.1 7 2026-09-18 +C07410 SMILE CN(C)C(=O)Oc1ccc[n+](C)c1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +C07410 InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 +C07410 InChIKey RVOLLAQWKVFTGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07411 SMILE CCC1(C)OC(=O)N(C)C1=O C7H11NO3 0 Marvin 26.1 7 2026-09-18 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SMILE C[NH+](CC#C)Cc1ccccc1 C11H14N 1 Marvin 26.1 7 2026-09-18 +C07414 InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1 C11H14N 1 Marvin 26.1 7 2026-09-18 +C07414 InChIKey DPWPWRLQFGFJFI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07415 SMILE Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2OCOc2c1 C19H21FNO3 1 Marvin 26.1 7 2026-09-18 +C07415 InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1 C19H21FNO3 1 Marvin 26.1 7 2026-09-18 +C07415 InChIKey AHOUBRCZNHFOSL-YOEHRIQHSA-O Marvin 26.1 7 2026-09-18 +C07416 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1 C18H30NO2 1 Marvin 26.1 7 2026-09-18 +C07416 InChI InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1 C18H30NO2 1 Marvin 26.1 7 2026-09-18 +C07416 InChIKey KQXKVJAGOJTNJS-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +C07417 SMILE OCC(CO)CCn1cnc2c1NC(=[NH2+])N=C2[O-] C10H15N5O3 0 Marvin 26.1 7 2026-09-18 +C07417 InChI InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) C10H15N5O3 0 Marvin 26.1 7 2026-09-18 +C07417 InChIKey JNTOCHDNEULJHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07418 SMILE CC(C)(S)[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +C07418 InChI InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +C07418 InChIKey VVNCNSJFMMFHPL-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C07420 SMILE NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 +C07420 InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 +C07420 InChIKey XDRYMKDFEDOLFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07421 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC=C(C)C C19H28NO 1 Marvin 26.1 7 2026-09-18 +C07421 InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1 C19H28NO 1 Marvin 26.1 7 2026-09-18 +C07421 InChIKey VOKSWYLNZZRQPF-GDIGMMSISA-O Marvin 26.1 7 2026-09-18 +C07422 SMILE CCCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C07422 InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C07422 InChIKey WEXRUCMBJFQVBZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07423 SMILE [Na+].CCCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2NaO3 0 Marvin 26.1 7 2026-09-18 +C07423 InChI InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 C11H17N2NaO3 0 Marvin 26.1 7 2026-09-18 +C07423 InChIKey QGMRQYFBGABWDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07424 SMILE CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +C07424 InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +C07424 InChIKey BYPFEZZEUUWMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07425 SMILE CCC[NH+]1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 C19H27N2S 1 Marvin 26.1 7 2026-09-18 +C07425 InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1 C19H27N2S 1 Marvin 26.1 7 2026-09-18 +C07425 InChIKey YEHCICAEULNIGD-MZMPZRCHSA-O Marvin 26.1 7 2026-09-18 +C07427 SMILE OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C21H27ClN3OS 1 Marvin 26.1 7 2026-09-18 +C07427 InChI InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2/p+1 C21H27ClN3OS 1 Marvin 26.1 7 2026-09-18 +C07427 InChIKey RGCVKNLCSQQDEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07428 SMILE [O-]C(=N)N=C([O-])Cc1ccccc1 C9H8N2O2 -2 Marvin 26.1 7 2026-09-18 +C07428 InChI InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)/p-2 C9H8N2O2 -2 Marvin 26.1 7 2026-09-18 +C07428 InChIKey XPFRXWCVYUEORT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07429 SMILE NC1=C(C=CC(=[NH2+])N1)\N=N\c1ccccc1 C11H12N5 1 Marvin 26.1 7 2026-09-18 +C07429 InChI InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1/b16-15+ C11H12N5 1 Marvin 26.1 7 2026-09-18 +C07429 InChIKey QPFYXYFORQJZEC-FOCLMDBBSA-O Marvin 26.1 7 2026-09-18 +C07430 SMILE NNCCc1ccccc1 C8H12N2 0 Marvin 26.1 7 2026-09-18 +C07430 InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 C8H12N2 0 Marvin 26.1 7 2026-09-18 +C07430 InChIKey RMUCZJUITONUFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07431 SMILE [O-]S([O-])(=O)=O.NNCCc1ccccc1 C8H12N2O4S -2 Marvin 26.1 7 2026-09-18 +C07431 InChI InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)/p-2 C8H12N2O4S -2 Marvin 26.1 7 2026-09-18 +C07431 InChIKey RXBKMJIPNDOHFR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07432 SMILE CC1[NH2+]CCOC1c1ccccc1 C11H16NO 1 Marvin 26.1 7 2026-09-18 +C07432 InChI InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1 C11H16NO 1 Marvin 26.1 7 2026-09-18 +C07432 InChIKey OOBHFESNSZDWIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07433 SMILE [Cl-].CC1[NH2+]CCOC1c1ccccc1 C11H16ClNO 0 Marvin 26.1 7 2026-09-18 +C07433 InChI InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H C11H16ClNO 0 Marvin 26.1 7 2026-09-18 +C07433 InChIKey VJNXVAVKCZJOFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07434 SMILE CCC1(C([O-])=NC(=O)[NH+]=C1[O-])c1ccccc1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C07434 InChI InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C07434 InChIKey DDBREPKUVSBGFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07435 SMILE CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1 C18H23ClNO 1 Marvin 26.1 7 2026-09-18 +C07435 InChI InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 C18H23ClNO 1 Marvin 26.1 7 2026-09-18 +C07435 InChIKey QZVCTJOXCFMACW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07436 SMILE [Cl-].CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1 C18H23Cl2NO 0 Marvin 26.1 7 2026-09-18 +C07436 InChI InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H C18H23Cl2NO 0 Marvin 26.1 7 2026-09-18 +C07436 InChIKey VBCPVIWPDJVHAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07437 SMILE CN1C(=O)CC(C1=O)c1ccccc1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +C07437 InChI InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +C07437 InChIKey WLWFNJKHKGIJNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07438 SMILE CC(C)([NH3+])Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 +C07438 InChI InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-18 +C07438 InChIKey DHHVAGZRUROJKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07440 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 +C07440 InChI InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 +C07440 InChIKey JHJJOYHHWIGMHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07441 SMILE C[NH2+]C[C@H](O)c1cccc(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C07441 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C07441 InChIKey SONNWYBIRXJNDC-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +C07443 SMILE [O-]C1=[NH+]C(C([O-])=N1)(c1ccccc1)c1ccccc1 C15H11N2O2 -1 Marvin 26.1 7 2026-09-18 +C07443 InChI InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/p-1 C15H11N2O2 -1 Marvin 26.1 7 2026-09-18 +C07443 InChIKey CXOFVDLJLONNDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07445 SMILE CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12 C14H21N2O2 1 Marvin 26.1 7 2026-09-18 +C07445 InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1 C14H21N2O2 1 Marvin 26.1 7 2026-09-18 +C07445 InChIKey JZQKKSLKJUAGIC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07446 SMILE [O-]C(=O)c1ccncc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +C07446 InChI InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +C07446 InChIKey TWBYWOBDOCUKOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07447 SMILE CC([O-])=NN C2H5N2O -1 Marvin 26.1 7 2026-09-18 +C07447 InChI InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/p-1 C2H5N2O -1 Marvin 26.1 7 2026-09-18 +C07447 InChIKey OFLXLNCGODUUOT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07448 SMILE C[NH+]=C([S-])NCCCCc1c[nH+]c[nH]1 C9H17N4S 1 Marvin 26.1 7 2026-09-18 +C07448 InChI InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)/p+1 C9H17N4S 1 Marvin 26.1 7 2026-09-18 +C07448 InChIKey HXRBAVXGYZUSED-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07449 SMILE C[NH+]=C([S-])NCCSCc1[nH]c[nH+]c1C C9H17N4S2 1 Marvin 26.1 7 2026-09-18 +C07449 InChI InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)/p+1 C9H17N4S2 1 Marvin 26.1 7 2026-09-18 +C07449 InChIKey FPBPLBWLMYGIQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07450 SMILE C[C@H](c1c[nH+]c[nH]1)c1cccc(C)c1C C13H17N2 1 Marvin 26.1 7 2026-09-18 +C07450 InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/p+1/t11-/m0/s1 C13H17N2 1 Marvin 26.1 7 2026-09-18 +C07450 InChIKey CUHVIMMYOGQXCV-NSHDSACASA-O Marvin 26.1 7 2026-09-18 +C07451 SMILE COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1 C9H13ClN5O 1 Marvin 26.1 7 2026-09-18 +C07451 InChI InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/p+1 C9H13ClN5O 1 Marvin 26.1 7 2026-09-18 +C07451 InChIKey WPNJAUFVNXKLIM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07452 SMILE Clc1ccc2nsnc2c1NC1=[NH+]CCN1 C9H9ClN5S 1 Marvin 26.1 7 2026-09-18 +C07452 InChI InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/p+1 C9H9ClN5S 1 Marvin 26.1 7 2026-09-18 +C07452 InChIKey XFYDIVBRZNQMJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07453 SMILE C[NH2+]CCc1ccc(O)c(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C07453 InChI InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +C07453 InChIKey NGKZFDYBISXGGS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07454 SMILE NC(=[NH2+])NCCc1c[nH+]c[nH]1 C6H13N5 2 Marvin 26.1 7 2026-09-18 +C07454 InChI InChI=1S/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)/p+2 C6H13N5 2 Marvin 26.1 7 2026-09-18 +C07454 InChIKey SDMTWUOOTPJPAH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07455 SMILE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O C3H5N3O9 0 Marvin 26.1 7 2026-09-18 +C07455 InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C3H5N3O9 0 Marvin 26.1 7 2026-09-18 +C07455 InChIKey SNIOPGDIGTZGOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07456 SMILE [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O C6H8N2O8 0 Marvin 26.1 7 2026-09-18 +C07456 InChI InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H8N2O8 0 Marvin 26.1 7 2026-09-18 +C07456 InChIKey MOYKHGMNXAOIAT-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 +C07457 SMILE CC(C)CCON=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C07457 InChI InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C07457 InChIKey OWFXIOWLTKNBAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07458 SMILE Nc1ccc(cc1)S(N)(=O)=O C6H8N2O2S 0 Marvin 26.1 7 2026-09-18 +C07458 InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) C6H8N2O2S 0 Marvin 26.1 7 2026-09-18 +C07458 InChIKey FDDDEECHVMSUSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07459 SMILE NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O C6H6Cl2N2O4S2 0 Marvin 26.1 7 2026-09-18 +C07459 InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14) C6H6Cl2N2O4S2 0 Marvin 26.1 7 2026-09-18 +C07459 InChIKey GJQPMPFPNINLKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07460 SMILE Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O C6H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C07460 InChI InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) C6H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C07460 InChIKey IHJCXVZDYSXXFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07461 SMILE NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O C7H6ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C07461 InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) C7H6ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C07461 InChIKey JBMKAUGHUNFTOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07463 SMILE CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 +C07463 InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 +C07463 InChIKey GUGOEEXESWIERI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07464 SMILE [O-]C1=[NH+]c2ccccc2C(=O)N1CCN1CCC(CC1)C(=O)c1ccc(F)cc1 C22H22FN3O3 0 Marvin 26.1 7 2026-09-18 +C07464 InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) C22H22FN3O3 0 Marvin 26.1 7 2026-09-18 +C07464 InChIKey FPCCSQOGAWCVBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07465 SMILE CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 C33H48N4O6S -2 Marvin 26.1 7 2026-09-18 +C07465 InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/p-2/t25-,27+,28+,29+,30-/m1/s1 C33H48N4O6S -2 Marvin 26.1 7 2026-09-18 +C07465 InChIKey UXIGZRQVLGFTOU-VQXQMPIVSA-L Marvin 26.1 7 2026-09-18 +C07466 SMILE COc1ccc(C[C@H](N=C([O-])CC(C)(C)[NH3+])C([O-])=N[C@@H](Cc2cnc[nH]2)C([O-])=N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 C35H54N6O6 -2 Marvin 26.1 7 2026-09-18 +C07466 InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p-2/t27-,28-,29-,30-,32+/m0/s1 C35H54N6O6 -2 Marvin 26.1 7 2026-09-18 +C07466 InChIKey KQXVERRYBYGQJZ-WRPDIKACSA-L Marvin 26.1 7 2026-09-18 +C07467 SMILE CCCCc1[nH+]cc(\C=C(/Cc2cccs2)C([O-])=O)n1Cc1ccc(cc1)C([O-])=O C23H23N2O4S -1 Marvin 26.1 7 2026-09-18 +C07467 InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/p-1/b18-12+ C23H23N2O4S -1 Marvin 26.1 7 2026-09-18 +C07467 InChIKey OROAFUQRIXKEMV-LDADJPATSA-M Marvin 26.1 7 2026-09-18 +C07468 SMILE CCOc1nc2cccc(C([O-])=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C24H18N6O3 -2 Marvin 26.1 7 2026-09-18 +C07468 InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2 C24H18N6O3 -2 Marvin 26.1 7 2026-09-18 +C07468 InChIKey BSLSLQSFLOCXQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07469 SMILE CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C25H27N6O -1 Marvin 26.1 7 2026-09-18 +C07469 InChI InChI=1S/C25H27N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3/q-1 C25H27N6O -1 Marvin 26.1 7 2026-09-18 +C07469 InChIKey YZTMOTXOTDTVTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07471 SMILE CC(C[N+](C)(C)C)OC(C)=O C8H18NO2 1 Marvin 26.1 7 2026-09-18 +C07471 InChI InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 C8H18NO2 1 Marvin 26.1 7 2026-09-18 +C07471 InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07473 SMILE C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O C9H20NO2 1 Marvin 26.1 7 2026-09-18 +C07473 InChI InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 C9H20NO2 1 Marvin 26.1 7 2026-09-18 +C07473 InChIKey UQOFGTXDASPNLL-XHNCKOQMSA-N Marvin 26.1 7 2026-09-18 +C07474 SMILE CC[C@H]1[C@@H](Cc2cncn2C)COC1=O C11H16N2O2 0 Marvin 26.1 7 2026-09-18 +C07474 InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 +C07474 InChIKey QCHFTSOMWOSFHM-WPRPVWTQSA-N Marvin 26.1 7 2026-09-18 +C07475 SMILE C[NH+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 C22H28NO2 1 Marvin 26.1 7 2026-09-18 +C07475 InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1 C22H28NO2 1 Marvin 26.1 7 2026-09-18 +C07475 InChIKey MXYUKLILVYORSK-HBMCJLEFSA-O Marvin 26.1 7 2026-09-18 +C07478 SMILE C\C(=C\C=C(\O)C([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 +C07478 InChI InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ C7H6O5 -2 Marvin 26.1 7 2026-09-18 +C07478 InChIKey PQXOJASKFLIATD-VOERYJCWSA-L Marvin 26.1 7 2026-09-18 +C07479 SMILE CC(\C=C/C(=O)C([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 +C07479 InChI InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C7H6O5 -2 Marvin 26.1 7 2026-09-18 +C07479 InChIKey OQBDUIUEEGGDSS-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +C07480 SMILE CN1c2ncn(C)c2C([O-])=NC1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 +C07480 InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 +C07480 InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07481 SMILE CN1c2ncn(C)c2C(=O)N(C)C1=O C8H10N4O2 0 Marvin 26.1 7 2026-09-18 +C07481 InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 C8H10N4O2 0 Marvin 26.1 7 2026-09-18 +C07481 InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07482 SMILE CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC([O-])=O)CC1)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 C35H35ClNO3S -1 Marvin 26.1 7 2026-09-18 +C07482 InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1 C35H35ClNO3S -1 Marvin 26.1 7 2026-09-18 +C07482 InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-M Marvin 26.1 7 2026-09-18 +C07484 SMILE CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N C17H15N5O 0 Marvin 26.1 7 2026-09-18 +C07484 InChI InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 C17H15N5O 0 Marvin 26.1 7 2026-09-18 +C07484 InChIKey HUNXMJYCHXQEGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07485 SMILE O=C1CCCN1CC#CC[NH+]1CCCC1 C12H19N2O 1 Marvin 26.1 7 2026-09-18 +C07485 InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1 C12H19N2O 1 Marvin 26.1 7 2026-09-18 +C07485 InChIKey RSDOPYMFZBJHRL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07486 SMILE [O-]C1=[NH+]c2ccc(Cl)cc2C(=NC1)c1ccccc1 C15H11ClN2O 0 Marvin 26.1 7 2026-09-18 +C07486 InChI InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) C15H11ClN2O 0 Marvin 26.1 7 2026-09-18 +C07486 InChIKey AKPLHCDWDRPJGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07487 SMILE [O-]C1=[NH+]c2ccc(cc2C(=NC1)c1ccccc1)[N+]([O-])=O C15H11N3O3 0 Marvin 26.1 7 2026-09-18 +C07487 InChI InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) C15H11N3O3 0 Marvin 26.1 7 2026-09-18 +C07487 InChIKey KJONHKAYOJNZEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07488 SMILE [I-].C[N+]1(C)CCN(CC1)c1ccccc1 C12H19IN2 0 Marvin 26.1 7 2026-09-18 +C07488 InChI InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1 C12H19IN2 0 Marvin 26.1 7 2026-09-18 +C07488 InChIKey XFZJGFIKQCCLGK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07489 SMILE CCC1(CCC([O-])=NC1=O)c1ccccc1 C13H14NO2 -1 Marvin 26.1 7 2026-09-18 +C07489 InChI InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/p-1 C13H14NO2 -1 Marvin 26.1 7 2026-09-18 +C07489 InChIKey JMBQKKAJIKAWKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07490 SMILE OCC(Cl)(Cl)Cl C2H3Cl3O 0 Marvin 26.1 7 2026-09-18 +C07490 InChI InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 C2H3Cl3O 0 Marvin 26.1 7 2026-09-18 +C07490 InChIKey KPWDGTGXUYRARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07491 SMILE CN=C([O-])Oc1cccc2ccccc12 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 +C07491 InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/p-1 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 +C07491 InChIKey CVXBEEMKQHEXEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07492 SMILE [O-]C(=[NH2+])N1c2ccccc2CC(=O)c2ccccc12 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C07492 InChI InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C07492 InChIKey CTRLABGOLIVAIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07493 SMILE OC1Cc2ccccc2N(C([O-])=[NH2+])c2ccccc12 C15H14N2O2 0 Marvin 26.1 7 2026-09-18 +C07493 InChI InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) C15H14N2O2 0 Marvin 26.1 7 2026-09-18 +C07493 InChIKey BMPDWHIDQYTSHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07494 SMILE CC(OP(C)(F)=O)C(C)(C)C C7H16FO2P 0 Marvin 26.1 7 2026-09-18 +C07494 InChI InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3 C7H16FO2P 0 Marvin 26.1 7 2026-09-18 +C07494 InChIKey GRXKLBBBQUKJJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07495 SMILE OC1C(O)c2ccccc2N(C([O-])=[NH2+])c2ccccc12 C15H14N2O3 0 Marvin 26.1 7 2026-09-18 +C07495 InChI InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) C15H14N2O3 0 Marvin 26.1 7 2026-09-18 +C07495 InChIKey PRGQOPPDPVELEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07496 SMILE [O-]C(=[NH2+])N1c2ccccc2C2OC2c2ccccc12 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C07496 InChI InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C07496 InChIKey ZRWWEEVEIOGMMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07497 SMILE CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC C10H19O6PS2 0 Marvin 26.1 7 2026-09-18 +C07497 InChI InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 C10H19O6PS2 0 Marvin 26.1 7 2026-09-18 +C07497 InChIKey JXSJBGJIGXNWCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07498 SMILE CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC C10H19O7PS 0 Marvin 26.1 7 2026-09-18 +C07498 InChI InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 C10H19O7PS 0 Marvin 26.1 7 2026-09-18 +C07498 InChIKey WSORODGWGUUOBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07499 SMILE CCC(C([O-])=N)(C([O-])=N)c1ccccc1 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 +C07499 InChI InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)/p-2 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 +C07499 InChIKey JFZHPFOXAAIUMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07500 SMILE [NH3+]C(CCC([O-])=O)C=C C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C07500 InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C07500 InChIKey PJDFLNIOAUIZSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07501 SMILE [O-]C(=N)OCC(COC([O-])=N)c1ccccc1 C11H12N2O4 -2 Marvin 26.1 7 2026-09-18 +C07501 InChI InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/p-2 C11H12N2O4 -2 Marvin 26.1 7 2026-09-18 +C07501 InChIKey WKGXYQFOCVYPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07502 SMILE CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 C12H21NO8S 0 Marvin 26.1 7 2026-09-18 +C07502 InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 C12H21NO8S 0 Marvin 26.1 7 2026-09-18 +C07502 InChIKey KJADKKWYZYXHBB-XBWDGYHZSA-N Marvin 26.1 7 2026-09-18 +C07503 SMILE Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C([O-])=O)c1sccc1C C20H25NO2S2 0 Marvin 26.1 7 2026-09-18 +C07503 InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 C20H25NO2S2 0 Marvin 26.1 7 2026-09-18 +C07503 InChIKey PBJUNZJWGZTSKL-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +C07504 SMILE NS(=O)(=O)Cc1noc2ccccc12 C8H8N2O3S 0 Marvin 26.1 7 2026-09-18 +C07504 InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) C8H8N2O3S 0 Marvin 26.1 7 2026-09-18 +C07504 InChIKey UBQNRHZMVUUOMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07505 SMILE CCC1(C)CC([O-])=NC1=O C7H10NO2 -1 Marvin 26.1 7 2026-09-18 +C07505 InChI InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/p-1 C7H10NO2 -1 Marvin 26.1 7 2026-09-18 +C07505 InChIKey HAPOVYFOVVWLRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07506 SMILE CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C C23H30NO3 1 Marvin 26.1 7 2026-09-18 +C07506 InChI InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 C23H30NO3 1 Marvin 26.1 7 2026-09-18 +C07506 InChIKey VVWYOYDLCMFIEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07508 SMILE C[NH+]1CCN(CC(=O)N2c3ccccc3C([O-])=[NH+]c3cccnc23)CC1 C19H22N5O2 1 Marvin 26.1 7 2026-09-18 +C07508 InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1 C19H22N5O2 1 Marvin 26.1 7 2026-09-18 +C07508 InChIKey RMHMFHUVIITRHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07509 SMILE CC(=O)C(\C)=N\O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +C07509 InChI InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+ C4H7NO2 0 Marvin 26.1 7 2026-09-18 +C07509 InChIKey FSEUPUDHEBLWJY-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +C07510 SMILE C[N+](C)(C)CCCCCC[N+](C)(C)C C12H30N2 2 Marvin 26.1 7 2026-09-18 +C07510 InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2 C12H30N2 2 Marvin 26.1 7 2026-09-18 +C07510 InChIKey VZJFGSRCJCXDSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07511 SMILE C[NH2+]C1(C)C2CCC(C2)C1(C)C C11H22N 1 Marvin 26.1 7 2026-09-18 +C07511 InChI InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/p+1 C11H22N 1 Marvin 26.1 7 2026-09-18 +C07511 InChIKey IMYZQPCYWPFTAG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07512 SMILE CC[N+](CC)(CC)CC C8H20N 1 Marvin 26.1 7 2026-09-18 +C07512 InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 C8H20N 1 Marvin 26.1 7 2026-09-18 +C07512 InChIKey CBXCPBUEXACCNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07513 SMILE COc1ccc(OC)c(c1)C(O)C(C)[NH3+] C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C07513 InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C07513 InChIKey WJAJPNHVVFWKKL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07514 SMILE CC([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 +C07514 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1 C9H14N 1 Marvin 26.1 7 2026-09-18 +C07514 InChIKey KWTSXDURSIMDCE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07515 SMILE FC(F)(F)C(Cl)Br C2HBrClF3 0 Marvin 26.1 7 2026-09-18 +C07515 InChI InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H C2HBrClF3 0 Marvin 26.1 7 2026-09-18 +C07515 InChIKey BCQZXOMGPXTTIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07516 SMILE FC(F)OC(F)(F)C(F)Cl C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 +C07516 InChI InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 +C07516 InChIKey JPGQOUSTVILISH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07517 SMILE COC(F)(F)C(Cl)Cl C3H4Cl2F2O 0 Marvin 26.1 7 2026-09-18 +C07517 InChI InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 C3H4Cl2F2O 0 Marvin 26.1 7 2026-09-18 +C07517 InChIKey RFKMCNOHBTXSMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07518 SMILE FC(F)OC(Cl)C(F)(F)F C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 +C07518 InChI InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 +C07518 InChIKey PIWKPBJCKXDKJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07519 SMILE FC(F)OC(F)C(F)(F)F C3H2F6O 0 Marvin 26.1 7 2026-09-18 +C07519 InChI InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H C3H2F6O 0 Marvin 26.1 7 2026-09-18 +C07519 InChIKey DPYMFVXJLLWWEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07520 SMILE FCOC(C(F)(F)F)C(F)(F)F C4H3F7O 0 Marvin 26.1 7 2026-09-18 +C07520 InChI InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2 C4H3F7O 0 Marvin 26.1 7 2026-09-18 +C07520 InChIKey DFEYYRMXOJXZRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07521 SMILE CCCC(C)C1(CC)C([O-])=NC(=S)[NH+]=C1[O-] C11H17N2O2S -1 Marvin 26.1 7 2026-09-18 +C07521 InChI InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O2S -1 Marvin 26.1 7 2026-09-18 +C07521 InChIKey IUJDSEJGGMCXSG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07522 SMILE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 +C07522 InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 +C07522 InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +C07523 SMILE CC(C)c1cccc(C(C)C)c1O C12H18O 0 Marvin 26.1 7 2026-09-18 +C07523 InChI InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 C12H18O 0 Marvin 26.1 7 2026-09-18 +C07523 InChIKey OLBCVFGFOZPWHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07524 SMILE Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 C18H13ClFN3 0 Marvin 26.1 7 2026-09-18 +C07524 InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 C18H13ClFN3 0 Marvin 26.1 7 2026-09-18 +C07524 InChIKey DDLIGBOFAVUZHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07525 SMILE C[NH2+]C1(CCCCC1=O)c1ccccc1Cl C13H17ClNO 1 Marvin 26.1 7 2026-09-18 +C07525 InChI InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/p+1 C13H17ClNO 1 Marvin 26.1 7 2026-09-18 +C07525 InChIKey YQEZLKZALYSWHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07526 SMILE CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +C07526 InChI InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +C07526 InChIKey GKCBAIGFKIBETG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07527 SMILE CCOC(=O)c1ccc(N)cc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +C07527 InChI InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +C07527 InChIKey BLFLLBZGZJTVJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07528 SMILE C[NH+]1CCCCC1C([O-])=[NH+]c1c(C)cccc1C C15H23N2O 1 Marvin 26.1 7 2026-09-18 +C07528 InChI InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/p+1 C15H23N2O 1 Marvin 26.1 7 2026-09-18 +C07528 InChIKey INWLQCZOYSRPNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07529 SMILE CCCC[NH+]1CCCCC1C([O-])=[NH+]c1c(C)cccc1C C18H29N2O 1 Marvin 26.1 7 2026-09-18 +C07529 InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1 C18H29N2O 1 Marvin 26.1 7 2026-09-18 +C07529 InChIKey LEBVLXFERQHONN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07530 SMILE CCC[NH+](CC)C(CC)C([O-])=[NH+]c1c(C)cccc1C C17H29N2O 1 Marvin 26.1 7 2026-09-18 +C07530 InChI InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/p+1 C17H29N2O 1 Marvin 26.1 7 2026-09-18 +C07530 InChIKey VTUSIVBDOCDNHS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07531 SMILE CCC[NH2+]C(C)C([O-])=[NH+]c1ccccc1C C13H21N2O 1 Marvin 26.1 7 2026-09-18 +C07531 InChI InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1 C13H21N2O 1 Marvin 26.1 7 2026-09-18 +C07531 InChIKey MVFGUOIZUNYYSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07532 SMILE CCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)cccc1C C17H27N2O 1 Marvin 26.1 7 2026-09-18 +C07532 InChI InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/p+1/t15-/m0/s1 C17H27N2O 1 Marvin 26.1 7 2026-09-18 +C07532 InChIKey ZKMNUMMKYBVTFN-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +C07533 SMILE CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 +C07533 InChI InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m0/s1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 +C07533 InChIKey ADUKCCWBEDSMEB-NSHDSACASA-O Marvin 26.1 7 2026-09-18 +C07534 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C C20H24O2 0 Marvin 26.1 7 2026-09-18 +C07534 InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C20H24O2 0 Marvin 26.1 7 2026-09-18 +C07534 InChIKey BFPYWIDHMRZLRN-SLHNCBLASA-N Marvin 26.1 7 2026-09-18 +C07535 SMILE c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 C20H12 0 Marvin 26.1 7 2026-09-18 +C07535 InChI InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H C20H12 0 Marvin 26.1 7 2026-09-18 +C07535 InChIKey FMMWHPNWAFZXNH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07536 SMILE CCC1(CCC(C)C)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C07536 InChI InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C07536 InChIKey VIROVYVQCGLCII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07537 SMILE CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C07537 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C07537 InChIKey OGDVEMNWJVYAJL-LEPYJNQMSA-O Marvin 26.1 7 2026-09-18 +C07538 SMILE CC(Cc1ccccc1)[NH+](C)Cc1ccccc1 C17H22N 1 Marvin 26.1 7 2026-09-18 +C07538 InChI InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22N 1 Marvin 26.1 7 2026-09-18 +C07538 InChIKey YXKTVDFXDRQTKV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07539 SMILE CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H17N3O 0 Marvin 26.1 7 2026-09-18 +C07539 InChI InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C13H17N3O 0 Marvin 26.1 7 2026-09-18 +C07539 InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07540 SMILE C[NH+]1CCC[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 C15H19N2 1 Marvin 26.1 7 2026-09-18 +C07540 InChI InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/t11-,14-/m1/s1 C15H19N2 1 Marvin 26.1 7 2026-09-18 +C07540 InChIKey NNDATQSUZGLGQT-BXUZGUMPSA-O Marvin 26.1 7 2026-09-18 +C07541 SMILE C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +C07541 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +C07541 InChIKey ZAGRKAFMISFKIO-LNUXAPHWSA-N Marvin 26.1 7 2026-09-18 +C07542 SMILE CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C20H26N3O 1 Marvin 26.1 7 2026-09-18 +C07542 InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C20H26N3O 1 Marvin 26.1 7 2026-09-18 +C07542 InChIKey VAYOSLLFUXYJDT-RDTXWAMCSA-O Marvin 26.1 7 2026-09-18 +C07543 SMILE C[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 +C07543 InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p-1/t11-,13+,17+/m0/s1 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 +C07543 InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-M Marvin 26.1 7 2026-09-18 +C07544 SMILE CN1C[C@@H](C=C2C1Cc1c[nH]c3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 +C07544 InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p-1/t21-,25?,26+,27?,32-,33+/m1/s1 C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 +C07544 InChIKey XCGSFFUVFURLIX-VGKMIKAESA-M Marvin 26.1 7 2026-09-18 +C07545 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(C)C C32H40N5O5 -1 Marvin 26.1 7 2026-09-18 +C07545 InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p-1/t20-,24-,25+,26+,31-,32+/m1/s1 C32H40N5O5 -1 Marvin 26.1 7 2026-09-18 +C07545 InChIKey YDOTUXAWKBPQJW-NSLWYYNWSA-M Marvin 26.1 7 2026-09-18 +C07546 SMILE C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C C14H30N2O4 2 Marvin 26.1 7 2026-09-18 +C07546 InChI InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 C14H30N2O4 2 Marvin 26.1 7 2026-09-18 +C07546 InChIKey AXOIZCJOOAYSMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07547 SMILE COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C07547 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C07547 InChIKey JFJZZMVDLULRGK-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 +C07548 SMILE COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC C53H72N2O12 2 Marvin 26.1 7 2026-09-18 +C07548 InChI InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 C53H72N2O12 2 Marvin 26.1 7 2026-09-18 +C07548 InChIKey YXSLJKQTIDHPOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07549 SMILE COc1cc(CC2c3c(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc4cc(OC)c(OC)c(OC)c4C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC C56H78N2O16 2 Marvin 26.1 7 2026-09-18 +C07549 InChI InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2 C56H78N2O16 2 Marvin 26.1 7 2026-09-18 +C07549 InChIKey GBLRQXKSCRCLBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07550 SMILE COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC C58H80N2O14 2 Marvin 26.1 7 2026-09-18 +C07550 InChI InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1 C58H80N2O14 2 Marvin 26.1 7 2026-09-18 +C07550 InChIKey ILVYCEVXHALBSC-OTBYEXOQSA-N Marvin 26.1 7 2026-09-18 +C07551 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 C35H60N2O4 2 Marvin 26.1 7 2026-09-18 +C07551 InChI InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C35H60N2O4 2 Marvin 26.1 7 2026-09-18 +C07551 InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N Marvin 26.1 7 2026-09-18 +C07552 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6 0 Marvin 26.1 7 2026-09-18 +C07552 InChI InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10-,11-/m0/s1 C12H8Cl6 0 Marvin 26.1 7 2026-09-18 +C07552 InChIKey QBYJBZPUGVGKQQ-VFBQXPTHSA-N Marvin 26.1 7 2026-09-18 +C07553 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCCCC1)[N+]1(C)CCCCC1 C34H58N2O4 2 Marvin 26.1 7 2026-09-18 +C07553 InChI InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/p+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C34H58N2O4 2 Marvin 26.1 7 2026-09-18 +C07553 InChIKey BGSZAXLLHYERSY-XQIGCQGXSA-O Marvin 26.1 7 2026-09-18 +C07554 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 C35H62N4O4 2 Marvin 26.1 7 2026-09-18 +C07554 InChI InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C35H62N4O4 2 Marvin 26.1 7 2026-09-18 +C07554 InChIKey OWWLUIWOFHMHOQ-XGHATYIMSA-N Marvin 26.1 7 2026-09-18 +C07555 SMILE COc1ccc(cc1)[N+]([O-])=O C7H7NO3 0 Marvin 26.1 7 2026-09-18 +C07555 InChI InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 C7H7NO3 0 Marvin 26.1 7 2026-09-18 +C07555 InChIKey BNUHAJGCKIQFGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07556 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCOCC1)[N+]1(CC=C)CCCC1 C32H54N2O4 2 Marvin 26.1 7 2026-09-18 +C07556 InChI InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 C32H54N2O4 2 Marvin 26.1 7 2026-09-18 +C07556 InChIKey YXRDKMPIGHSVRX-OOJCLDBCSA-O Marvin 26.1 7 2026-09-18 +C07557 SMILE Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl C12H4Cl4O2 0 Marvin 26.1 7 2026-09-18 +C07557 InChI InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H C12H4Cl4O2 0 Marvin 26.1 7 2026-09-18 +C07557 InChIKey HGUFODBRKLSHSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07558 SMILE CCCC(C)C1(CCSC)C([O-])=NC(=S)[NH+]=C1[O-] C12H19N2O2S2 -1 Marvin 26.1 7 2026-09-18 +C07558 InChI InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/p-1 C12H19N2O2S2 -1 Marvin 26.1 7 2026-09-18 +C07558 InChIKey KEMCRVSPPRNENL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07559 SMILE CC(C)([NH3+])Cc1ccc(Cl)cc1 C10H15ClN 1 Marvin 26.1 7 2026-09-18 +C07559 InChI InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1 C10H15ClN 1 Marvin 26.1 7 2026-09-18 +C07559 InChIKey ZCKAMNXUHHNZLN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07560 SMILE CC1=Nc2ccccc2C(=O)N1c1ccccc1C C16H14N2O 0 Marvin 26.1 7 2026-09-18 +C07560 InChI InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 C16H14N2O 0 Marvin 26.1 7 2026-09-18 +C07560 InChIKey JEYCTXHKTXCGPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07561 SMILE ClC(Cl)(Cl)Cl CCl4 0 Marvin 26.1 7 2026-09-18 +C07561 InChI InChI=1S/CCl4/c2-1(3,4)5 CCl4 0 Marvin 26.1 7 2026-09-18 +C07561 InChIKey VZGDMQKNWNREIO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07564 SMILE CCC[NH+](CCC)CCc1cccc2[NH+]=C([O-])Cc12 C16H25N2O 1 Marvin 26.1 7 2026-09-18 +C07564 InChI InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1 C16H25N2O 1 Marvin 26.1 7 2026-09-18 +C07564 InChIKey UHSKFQJFRQCDBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07565 SMILE CC([O-])=[NH+]c1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +C07565 InChI InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-18 +C07565 InChIKey FZERHIULMFGESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07566 SMILE Oc1nc2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 C28H30F2N3O 1 Marvin 26.1 7 2026-09-18 +C07566 InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1 C28H30F2N3O 1 Marvin 26.1 7 2026-09-18 +C07566 InChIKey YVUQSNJEYSNKRX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07567 SMILE [O-]C1=[NH+]CCN1CC[NH+]1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 C24H27ClFN4O 1 Marvin 26.1 7 2026-09-18 +C07567 InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1 C24H27ClFN4O 1 Marvin 26.1 7 2026-09-18 +C07567 InChIKey GZKLJWGUPQBVJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07568 SMILE [O-]C1=[NH+]c2cc(Cl)c(CC[NH+]3CCN(CC3)c3nsc4ccccc34)cc2C1 C21H22ClN4OS 1 Marvin 26.1 7 2026-09-18 +C07568 InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1 C21H22ClN4OS 1 Marvin 26.1 7 2026-09-18 +C07568 InChIKey MVWVFYHBGMAFLY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07569 SMILE CCCc1cc(O)[nH+]c([S-])[nH+]1 C7H11N2OS 1 Marvin 26.1 7 2026-09-18 +C07569 InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p+1 C7H11N2OS 1 Marvin 26.1 7 2026-09-18 +C07569 InChIKey KNAHARQHSZJURB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07570 SMILE CN1CCN2C(C1)c1ccccc1Cc1cccnc21 C17H19N3 0 Marvin 26.1 7 2026-09-18 +C07570 InChI InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 C17H19N3 0 Marvin 26.1 7 2026-09-18 +C07570 InChIKey RONZAEMNMFQXRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07571 SMILE COCCCC\C(=N/OCC[NH3+])c1ccc(cc1)C(F)(F)F C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 +C07571 InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 +C07571 InChIKey CJOFXWAVKWHTFT-XSFVSMFZSA-O Marvin 26.1 7 2026-09-18 +C07572 SMILE C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C20H22FN2O 1 Marvin 26.1 7 2026-09-18 +C07572 InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1 C20H22FN2O 1 Marvin 26.1 7 2026-09-18 +C07572 InChIKey WSEQXVZVJXJVFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07573 SMILE Nc1ccc(\N=N\c2ccc(cc2)S(N)(=O)=O)c(N)c1 C12H13N5O2S 0 Marvin 26.1 7 2026-09-18 +C07573 InChI InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+ C12H13N5O2S 0 Marvin 26.1 7 2026-09-18 +C07573 InChIKey ABBQGOCHXSPKHJ-WUKNDPDISA-N Marvin 26.1 7 2026-09-18 +C07574 SMILE [Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O C16H9N4Na3O9S2 0 Marvin 26.1 7 2026-09-18 +C07574 InChI InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;; C16H9N4Na3O9S2 0 Marvin 26.1 7 2026-09-18 +C07574 InChIKey UJMBCXLDXJUMFB-GLCFPVLVSA-K Marvin 26.1 7 2026-09-18 +C07575 SMILE C1CC[NH+](CC1)C1(CCCCC1)c1ccccc1 C17H26N 1 Marvin 26.1 7 2026-09-18 +C07575 InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1 C17H26N 1 Marvin 26.1 7 2026-09-18 +C07575 InChIKey JTJMJGYZQZDUJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07576 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 +C07576 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 +C07576 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07577 SMILE C[NH2+]C(C)Cc1ccc2OCOc2c1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +C07577 InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +C07577 InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07578 SMILE CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C07578 InChI InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C07578 InChIKey QHMBSVQNZZTUGM-ZENAZSQFSA-N Marvin 26.1 7 2026-09-18 +C07580 SMILE CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1 C21H26O2 0 Marvin 26.1 7 2026-09-18 +C07580 InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 C21H26O2 0 Marvin 26.1 7 2026-09-18 +C07580 InChIKey VBGLYOIFKLUMQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07581 SMILE c1cnc2ncncc2n1 C6H4N4 0 Marvin 26.1 7 2026-09-18 +C07581 InChI InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C6H4N4 0 Marvin 26.1 7 2026-09-18 +C07581 InChIKey CPNGPNLZQNNVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07582 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc12 C14H12N6O3 0 Marvin 26.1 7 2026-09-18 +C07582 InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) C14H12N6O3 0 Marvin 26.1 7 2026-09-18 +C07582 InChIKey JOAQINSXLLMRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07584 SMILE O=C1[C-](C(=O)c2ccccc12)c1ccccc1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 +C07584 InChI InChI=1S/C15H9O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H/q-1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 +C07584 InChIKey UQHSNYDGEQJACR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07585 SMILE CC([O-])=NNC(=O)c1ccncc1 C8H8N3O2 -1 Marvin 26.1 7 2026-09-18 +C07585 InChI InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/p-1 C8H8N3O2 -1 Marvin 26.1 7 2026-09-18 +C07585 InChIKey CVBGNAKQQUWBQV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07586 SMILE CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1 C20H21ClO4 0 Marvin 26.1 7 2026-09-18 +C07586 InChI InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 C20H21ClO4 0 Marvin 26.1 7 2026-09-18 +C07586 InChIKey YMTINGFKWWXKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07587 SMILE [Na+].Oc1ccccc1C([O-])=O C7H5NaO3 0 Marvin 26.1 7 2026-09-18 +C07587 InChI InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 C7H5NaO3 0 Marvin 26.1 7 2026-09-18 +C07587 InChIKey ABBQHOQBGMUPJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07588 SMILE OC(=NCC([O-])=O)c1ccccc1O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +C07588 InChI InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +C07588 InChIKey ONJSZLXSECQROL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07589 SMILE Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 +C07589 InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 +C07589 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07590 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 C17H14O4S 0 Marvin 26.1 7 2026-09-18 +C07590 InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 C17H14O4S 0 Marvin 26.1 7 2026-09-18 +C07590 InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07591 SMILE CCOc1ccc(cc1)[NH+]=C(C)[O-] C10H13NO2 0 Marvin 26.1 7 2026-09-18 +C07591 InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 +C07591 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07592 SMILE COc1cc2CC[C@H](N=C(C)[O-])C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C22H24NO6 -1 Marvin 26.1 7 2026-09-18 +C07592 InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/p-1/t16-/m0/s1 C22H24NO6 -1 Marvin 26.1 7 2026-09-18 +C07592 InChIKey IAKHMKGGTNLKSZ-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 +C07593 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O6 0 Marvin 26.1 7 2026-09-18 +C07593 InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C23H22O6 0 Marvin 26.1 7 2026-09-18 +C07593 InChIKey JUVIOZPCNVVQFO-HBGVWJBISA-N Marvin 26.1 7 2026-09-18 +C07594 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C21H28O3 0 Marvin 26.1 7 2026-09-18 +C07594 InChI InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 +C07594 InChIKey ROVGZAWFACYCSP-VUMXUWRFSA-N Marvin 26.1 7 2026-09-18 +C07596 SMILE [I-].[I-].ONC=C1C=C(C=[N+]=O)C=CN1COC[n+]1ccc(cc1)C([O-])=N C15H16I2N5O4 -1 Marvin 26.1 7 2026-09-18 +C07596 InChI InChI=1S/C15H15N5O4.2HI/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;;/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H/p-1 C15H16I2N5O4 -1 Marvin 26.1 7 2026-09-18 +C07596 InChIKey ABYVDBPOASKQRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07597 SMILE [Fe+3].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 2 Marvin 26.1 7 2026-09-18 +C07597 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+3/p-1 C25H47FeN6O8 2 Marvin 26.1 7 2026-09-18 +C07597 InChIKey BLMKUGGNEDBRRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07598 SMILE [O-]C(=O)[C@@H](S)[C@@H](S)C([O-])=O C4H4O4S2 -2 Marvin 26.1 7 2026-09-18 +C07598 InChI InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+ C4H4O4S2 -2 Marvin 26.1 7 2026-09-18 +C07598 InChIKey ACTRVOBWPAIOHC-XIXRPRMCSA-L Marvin 26.1 7 2026-09-18 +C07599 SMILE [O-]C1=NC(=O)N=C2NNC=C12 C5H3N4O2 -1 Marvin 26.1 7 2026-09-18 +C07599 InChI InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/p-1 C5H3N4O2 -1 Marvin 26.1 7 2026-09-18 +C07599 InChIKey HXNFUBHNUDHIGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07600 SMILE C=CCSS(=O)CC=C C6H10OS2 0 Marvin 26.1 7 2026-09-18 +C07600 InChI InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 C6H10OS2 0 Marvin 26.1 7 2026-09-18 +C07600 InChIKey JDLKFOPOAOFWQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07601 SMILE C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O C20H24O9 0 Marvin 26.1 7 2026-09-18 +C07601 InChI InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11-,15+,17?,18?,19-,20-/m1/s1 C20H24O9 0 Marvin 26.1 7 2026-09-18 +C07601 InChIKey FPUXKXIZEIDQKW-VTPWKYHPSA-N Marvin 26.1 7 2026-09-18 +C07602 SMILE C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O C20H24O10 0 Marvin 26.1 7 2026-09-18 +C07602 InChI InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-18 +C07602 InChIKey SQOJOAFXDQDRGF-DWAMOYEXSA-N Marvin 26.1 7 2026-09-18 +C07603 SMILE C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@@H](O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O C20H24O11 0 Marvin 26.1 7 2026-09-18 +C07603 InChI InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9-,10-,11+,15+,17?,18?,19-,20-/m1/s1 C20H24O11 0 Marvin 26.1 7 2026-09-18 +C07603 InChIKey AMOGMTLMADGEOQ-QPUHKMFJSA-N Marvin 26.1 7 2026-09-18 +C07604 SMILE C[C@@H]1C(=O)O[C@H]2CC34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@@H](O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O C20H24O10 0 Marvin 26.1 7 2026-09-18 +C07604 InChI InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,15+,17?,18?,19-,20-/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-18 +C07604 InChIKey LMEHVEUFNRJAAV-BLQYPMKASA-N Marvin 26.1 7 2026-09-18 +C07605 SMILE CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@@H](O)C123 C15H18O8 0 Marvin 26.1 7 2026-09-18 +C07605 InChI InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15?/m0/s1 C15H18O8 0 Marvin 26.1 7 2026-09-18 +C07605 InChIKey MOLPUWBMSBJXER-NLKXMEJXSA-N Marvin 26.1 7 2026-09-18 +C07606 SMILE Cc1cc(O)c2C(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 C30H14O8 -2 Marvin 26.1 7 2026-09-18 +C07606 InChI InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3/p-2 C30H14O8 -2 Marvin 26.1 7 2026-09-18 +C07606 InChIKey BTXNYTINYBABQR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07607 SMILE CC(C)CC(N=C([O-])CN=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1)C([O-])=NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C([O-])=NCC([O-])=N C55H67N17O13 -8 Marvin 26.1 7 2026-09-18 +C07607 InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p-8 C55H67N17O13 -8 Marvin 26.1 7 2026-09-18 +C07607 InChIKey XLXSAKCOAKORKW-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C07608 SMILE CC(C)C(=O)[C@@]12C([O-])=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O C35H51O4 -1 Marvin 26.1 7 2026-09-18 +C07608 InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/p-1/t27-,33+,34+,35-/m0/s1 C35H51O4 -1 Marvin 26.1 7 2026-09-18 +C07608 InChIKey IWBJJCOKGLUQIZ-HQKKAZOISA-M Marvin 26.1 7 2026-09-18 +C07609 SMILE C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C07609 InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C07609 InChIKey KTEXNACQROZXEV-SLXBATTESA-N Marvin 26.1 7 2026-09-18 +C07610 SMILE COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)C1Oc2cc(O)cc(O)c2C(=O)C1O C25H22O10 0 Marvin 26.1 7 2026-09-18 +C07610 InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 C25H22O10 0 Marvin 26.1 7 2026-09-18 +C07610 InChIKey SEBFKMXJBCUCAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07611 SMILE COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1 C14H16O3 0 Marvin 26.1 7 2026-09-18 +C07611 InChI InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+ C14H16O3 0 Marvin 26.1 7 2026-09-18 +C07611 InChIKey OMNGEVNATYFZGG-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +C07612 SMILE CCN=C([O-])C1CCCN1C(=O)C(CCCNC(N)=[NH2+])N=C([O-])C(CC(C)C)N=C([O-])C(CC(C)C)N=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1 C59H77N16O12 -7 Marvin 26.1 7 2026-09-18 +C07612 InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/p-7 C59H77N16O12 -7 Marvin 26.1 7 2026-09-18 +C07612 InChIKey GFIJNRVAKGFPGQ-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 +C07613 SMILE CC(C)CC(N=C([O-])C(Cc1ccc2ccccc2c1)N=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1)C([O-])=NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C([O-])=NCC([O-])=N C66H75N17O13 -8 Marvin 26.1 7 2026-09-18 +C07613 InChI InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/p-8 C66H75N17O13 -8 Marvin 26.1 7 2026-09-18 +C07613 InChIKey RWHUEXWOYVBUCI-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C07615 SMILE CCOC(=O)N1C=CN(C)C1=S C7H10N2O2S 0 Marvin 26.1 7 2026-09-18 +C07615 InChI InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 C7H10N2O2S 0 Marvin 26.1 7 2026-09-18 +C07615 InChIKey CFOYWRHIYXMDOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07616 SMILE CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1 C16H18N2O 0 Marvin 26.1 7 2026-09-18 +C07616 InChI InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3 C16H18N2O 0 Marvin 26.1 7 2026-09-18 +C07616 InChIKey MKBVGNJXUNEBAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07617 SMILE CCC1(CCC([O-])=NC1=O)c1ccc(N)cc1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C07617 InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/p-1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C07617 InChIKey ROBVIMPUHSLWNV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07618 SMILE COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 C21H26O2 0 Marvin 26.1 7 2026-09-18 +C07618 InChI InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 C21H26O2 0 Marvin 26.1 7 2026-09-18 +C07618 InChIKey IMSSROKUHAOUJS-MJCUULBUSA-N Marvin 26.1 7 2026-09-18 +C07619 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC5CCCC5)ccc34)[C@@H]1CC[C@@]2(O)C#C C25H32O2 0 Marvin 26.1 7 2026-09-18 +C07619 InChI InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1 C25H32O2 0 Marvin 26.1 7 2026-09-18 +C07619 InChIKey PWZUUYSISTUNDW-VAFBSOEGSA-N Marvin 26.1 7 2026-09-18 +C07620 SMILE CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 C18H20O2 0 Marvin 26.1 7 2026-09-18 +C07620 InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ C18H20O2 0 Marvin 26.1 7 2026-09-18 +C07620 InChIKey RGLYKWWBQGJZGM-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C07621 SMILE CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C([O-])=O C18H21O3 -1 Marvin 26.1 7 2026-09-18 +C07621 InChI InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/p-1 C18H21O3 -1 Marvin 26.1 7 2026-09-18 +C07621 InChIKey KHLJKRBMZVNZOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07622 SMILE C[C@@H](c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 +C07622 InChI InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 +C07622 InChIKey BCEHBSKCWLPMDN-MGPLVRAMSA-N Marvin 26.1 7 2026-09-18 +C07624 SMILE OC[C@H]1C[C@H](C=C1)N1C=NC2=C(NC3CC3)NC(=[NH2+])N=C12 C14H19N6O 1 Marvin 26.1 7 2026-09-18 +C07624 InChI InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/p+1/t8-,10+/m1/s1 C14H19N6O 1 Marvin 26.1 7 2026-09-18 +C07624 InChIKey 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InChI=1S/2C6H12O7.3Na.12H2O.2Sb.9H/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-5,7-11H,1H2,(H,12,13);;;;12*1H2;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+2;;;;;;;;;/p-2/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;;;;;;;;;/m11........................../s1 C12H40Na3O26Sb2 2 Marvin 26.1 7 2026-09-18 +C07638 InChIKey JVRBMNRZTWRXEP-DAYBSGRSSA-L Marvin 26.1 7 2026-09-18 +C07639 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +C07639 InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +C07639 InChIKey HZCBWYNLGPIQRK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C07640 SMILE CC1CCC(CC1)N=C([O-])N(CCCl)N=O C10H17ClN3O2 -1 Marvin 26.1 7 2026-09-18 +C07640 InChI InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/p-1 C10H17ClN3O2 -1 Marvin 26.1 7 2026-09-18 +C07640 InChIKey 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2 Marvin 26.1 7 2026-09-18 +C07651 InChI InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2/p+2 C5H16N2S 2 Marvin 26.1 7 2026-09-18 +C07651 InChIKey YHPLKWQJMAYFCN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07652 SMILE CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C C29H35NO2 0 Marvin 26.1 7 2026-09-18 +C07652 InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 C29H35NO2 0 Marvin 26.1 7 2026-09-18 +C07652 InChIKey VKHAHZOOUSRJNA-GCNJZUOMSA-N Marvin 26.1 7 2026-09-18 +C07653 SMILE CC(C)C([O-])=[NH+]c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C11H11F3N2O3 0 Marvin 26.1 7 2026-09-18 +C07653 InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) C11H11F3N2O3 0 Marvin 26.1 7 2026-09-18 +C07653 InChIKey MKXKFYHWDHIYRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07654 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 +C07654 InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/p-1/t10-,14-,15+,17+,22+/m1/s1 C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 +C07654 InChIKey MHIGBKBJSQVXNH-IWVLMIASSA-M Marvin 26.1 7 2026-09-18 +C07655 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H](C=O)C(O)(C=O)[C@H](C)O C13H24NO9 1 Marvin 26.1 7 2026-09-18 +C07655 InChI InChI=1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1 C13H24NO9 1 Marvin 26.1 7 2026-09-18 +C07655 InChIKey UNTJYOFZBHSHIU-HXYRURAXSA-O Marvin 26.1 7 2026-09-18 +C07656 SMILE C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 +C07656 InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 +C07656 InChIKey CEAZRRDELHUEMR-CAMVTXANSA-S Marvin 26.1 7 2026-09-18 +C07657 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O C21H46N5O7 5 Marvin 26.1 7 2026-09-18 +C07657 InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H46N5O7 5 Marvin 26.1 7 2026-09-18 +C07657 InChIKey CIDUJQMULVCIBT-MQDUPKMGSA-S Marvin 26.1 7 2026-09-18 +C07658 SMILE Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1 C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 +C07658 InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 +C07658 InChIKey SEEPANYCNGTZFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07659 SMILE [O-]C(=O)c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C17H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 +C07659 InChI InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H3,18,19,20,21,22,23)/p-2 C17H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 +C07659 InChIKey HGFBJLWPYUPIED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07660 SMILE C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3C(=O)C(=CN1c23)C([O-])=O C18H20FN3O4 0 Marvin 26.1 7 2026-09-18 +C07660 InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 C18H20FN3O4 0 Marvin 26.1 7 2026-09-18 +C07660 InChIKey GSDSWSVVBLHKDQ-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +C07661 SMILE COc1c(N2CC[NH2+]C(C)C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C19H22FN3O4 0 Marvin 26.1 7 2026-09-18 +C07661 InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) C19H22FN3O4 0 Marvin 26.1 7 2026-09-18 +C07661 InChIKey XUBOMFCQGDBHNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07662 SMILE C[C@H]1CN(C[C@@H](C)[NH2+]1)c1c(F)c(N)c2C(=O)C(=CN(C3CC3)c2c1F)C([O-])=O C19H22F2N4O3 0 Marvin 26.1 7 2026-09-18 +C07662 InChI InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ C19H22F2N4O3 0 Marvin 26.1 7 2026-09-18 +C07662 InChIKey DZZWHBIBMUVIIW-DTORHVGOSA-N Marvin 26.1 7 2026-09-18 +C07663 SMILE COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C21H24FN3O4 0 Marvin 26.1 7 2026-09-18 +C07663 InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) C21H24FN3O4 0 Marvin 26.1 7 2026-09-18 +C07663 InChIKey FABPRXSRWADJSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07664 SMILE [NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2N(C=C(C([O-])=O)C(=O)c2cc1F)c1ccc(F)cc1F C20H15F3N4O3 0 Marvin 26.1 7 2026-09-18 +C07664 InChI InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ C20H15F3N4O3 0 Marvin 26.1 7 2026-09-18 +C07664 InChIKey WVPSKSLAZQPAKQ-CDMJZVDBSA-N Marvin 26.1 7 2026-09-18 +C07665 SMILE CCc1cc(ccn1)C(S)=N C8H10N2S 0 Marvin 26.1 7 2026-09-18 +C07665 InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2S 0 Marvin 26.1 7 2026-09-18 +C07665 InChIKey AEOCXXJPGCBFJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07666 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1 C12H12N2O2S 0 Marvin 26.1 7 2026-09-18 +C07666 InChI InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 C12H12N2O2S 0 Marvin 26.1 7 2026-09-18 +C07666 InChIKey MQJKPEGWNLWLTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07667 SMILE CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O C30H30O8 0 Marvin 26.1 7 2026-09-18 +C07667 InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 C30H30O8 0 Marvin 26.1 7 2026-09-18 +C07667 InChIKey QBKSWRVVCFFDOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07668 SMILE Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1 C9H11Cl2N4 1 Marvin 26.1 7 2026-09-18 +C07668 InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1 C9H11Cl2N4 1 Marvin 26.1 7 2026-09-18 +C07668 InChIKey IEJXVRYNEISIKR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07669 SMILE CCC1=C(C)CN(C([O-])=[NH+]CCc2ccc(cc2)S(=O)(=O)NC([O-])=NC2CCC(C)CC2)C1=O C24H33N4O5S -1 Marvin 26.1 7 2026-09-18 +C07669 InChI InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/p-1 C24H33N4O5S -1 Marvin 26.1 7 2026-09-18 +C07669 InChIKey WIGIZIANZCJQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07670 SMILE CCOc1cc(CC([O-])=N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C([O-])=O C27H34N2O4 -2 Marvin 26.1 7 2026-09-18 +C07670 InChI InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/p-2/t23-/m0/s1 C27H34N2O4 -2 Marvin 26.1 7 2026-09-18 +C07670 InChIKey FAEKWTJYAYMJKF-QHCPKHFHSA-L Marvin 26.1 7 2026-09-18 +C07671 SMILE CCN=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C66H79N18O12 -7 Marvin 26.1 7 2026-09-18 +C07671 InChI InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/p-7/t47-,48-,49-,50-,51?,52-,53+,54-,55-/m0/s1 C66H79N18O12 -7 Marvin 26.1 7 2026-09-18 +C07671 InChIKey HHXHVIJIIXKSOE-RHVPLEPXSA-G Marvin 26.1 7 2026-09-18 +C07672 SMILE NC(=[NH2+])NC(N)=[NH2+] C2H9N5 2 Marvin 26.1 7 2026-09-18 +C07672 InChI InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/p+2 C2H9N5 2 Marvin 26.1 7 2026-09-18 +C07672 InChIKey XNCOSPRUTUOJCJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07673 SMILE NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1 C10H17N5 2 Marvin 26.1 7 2026-09-18 +C07673 InChI InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/p+2 C10H17N5 2 Marvin 26.1 7 2026-09-18 +C07673 InChIKey ICFJFFQQTFMIBG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07674 SMILE CCCCNC(=[NH2+])NC(N)=[NH2+] C6H17N5 2 Marvin 26.1 7 2026-09-18 +C07674 InChI InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2 C6H17N5 2 Marvin 26.1 7 2026-09-18 +C07674 InChIKey XSEUMFJMFFMCIU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07675 SMILE CCc1ccc(CCOc2ccc(CC3SC(=O)N=C3O)cc2)nc1 C19H20N2O3S 0 Marvin 26.1 7 2026-09-18 +C07675 InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) C19H20N2O3S 0 Marvin 26.1 7 2026-09-18 +C07675 InChIKey HYAFETHFCAUJAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07677 SMILE [Cl-].CCCC([O-])=[NH+]c1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O C18H29ClN2O4 0 Marvin 26.1 7 2026-09-18 +C07677 InChI InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H C18H29ClN2O4 0 Marvin 26.1 7 2026-09-18 +C07677 InChIKey KTUFKADDDORSSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07693 SMILE Oc1ccc(cc1)C1C[NH2+]CCc2c(Cl)c(O)c(O)cc12 C16H17ClNO3 1 Marvin 26.1 7 2026-09-18 +C07693 InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/p+1 C16H17ClNO3 1 Marvin 26.1 7 2026-09-18 +C07693 InChIKey TVURRHSHRRELCG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07695 SMILE O.O.[Na+].[Na+].[FeH].N=O.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C5H6FeN6Na2O3 2 Marvin 26.1 7 2026-09-18 +C07695 InChI InChI=1S/5CN.Fe.HNO.2Na.2H2O.H/c5*1-2;;1-2;;;;;/h;;;;;;1H;;;2*1H2;/q;;;;;;;2*+1;;; C5H6FeN6Na2O3 2 Marvin 26.1 7 2026-09-18 +C07695 InChIKey VRKYSDWIQURRCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07699 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C C20H24N2O6 0 Marvin 26.1 7 2026-09-18 +C07699 InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 C20H24N2O6 0 Marvin 26.1 7 2026-09-18 +C07699 InChIKey VKQFCGNPDRICFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07701 SMILE [Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27ClN2O5 -2 Marvin 26.1 7 2026-09-18 +C07701 InChI InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/p-2/t19-,20-;/m0./s1 C24H27ClN2O5 -2 Marvin 26.1 7 2026-09-18 +C07701 InChIKey VPSRQEHTHIMDQM-FKLPMGAJSA-L Marvin 26.1 7 2026-09-18 +C07704 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C([O-])=O C27H33N2O7 -1 Marvin 26.1 7 2026-09-18 +C07704 InChI InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p-1/t17-,21-,22-/m0/s1 C27H33N2O7 -1 Marvin 26.1 7 2026-09-18 +C07704 InChIKey UWWDHYUMIORJTA-HSQYWUDLSA-M Marvin 26.1 7 2026-09-18 +C07706 SMILE CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC C19H31N2O5 -1 Marvin 26.1 7 2026-09-18 +C07706 InChI InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1 C19H31N2O5 -1 Marvin 26.1 7 2026-09-18 +C07706 InChIKey IPVQLZZIHOAWMC-QXKUPLGCSA-M Marvin 26.1 7 2026-09-18 +C07707 SMILE CC(C)(C)[NH3+].CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC C23H43N3O5 0 Marvin 26.1 7 2026-09-18 +C07707 InChI InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1 C23H43N3O5 0 Marvin 26.1 7 2026-09-18 +C07707 InChIKey IYNMDWMQHSMDDE-MHXJNQAMSA-N Marvin 26.1 7 2026-09-18 +C07708 SMILE OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO C8H18NO5 1 Marvin 26.1 7 2026-09-18 +C07708 InChI InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1 C8H18NO5 1 Marvin 26.1 7 2026-09-18 +C07708 InChIKey IBAQFPQHRJAVAV-ULAWRXDQSA-O Marvin 26.1 7 2026-09-18 +C07709 SMILE CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C33H33N6O6 -1 Marvin 26.1 7 2026-09-18 +C07709 InChI InChI=1S/C33H33N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3/q-1 C33H33N6O6 -1 Marvin 26.1 7 2026-09-18 +C07709 InChIKey LVUPDYIQDZQHFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07710 SMILE CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C([O-])=O)-c1nc2ccccc2n1C C33H29N4O2 -1 Marvin 26.1 7 2026-09-18 +C07710 InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/p-1 C33H29N4O2 -1 Marvin 26.1 7 2026-09-18 +C07710 InChIKey RMMXLENWKUUMAY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07711 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +C07711 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +C07711 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-18 +C07712 SMILE CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C07712 InChI InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19?,22-,23?,24?,25+,27+/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C07712 InChIKey FCKJYANJHNLEEP-JGKJTVGESA-N Marvin 26.1 7 2026-09-18 +C07713 SMILE CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC C18H20N2O6 0 Marvin 26.1 7 2026-09-18 +C07713 InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 C18H20N2O6 0 Marvin 26.1 7 2026-09-18 +C07713 InChIKey PVHUJELLJLJGLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07714 SMILE O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O C6H9NO6 0 Marvin 26.1 7 2026-09-18 +C07714 InChI InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 C6H9NO6 0 Marvin 26.1 7 2026-09-18 +C07714 InChIKey YWXYYJSYQOXTPL-SLPGGIOYSA-N Marvin 26.1 7 2026-09-18 +C07715 SMILE C1c2ccccc2-c2ccccc12 C13H10 0 Marvin 26.1 7 2026-09-18 +C07715 InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C13H10 0 Marvin 26.1 7 2026-09-18 +C07715 InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07717 SMILE Oc1ccc2Cc3ccccc3-c2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 +C07717 InChI InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 +C07717 InChIKey OOGFPMKHMOAMMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07718 SMILE O\C(=C/C=C1\C(=O)Cc2ccccc12)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 +C07718 InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/p-1/b10-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 +C07718 InChIKey XWPYRLHJCKHRRG-IEESQIRDSA-M Marvin 26.1 7 2026-09-18 +C07719 SMILE O=C[C-]1Cc2ccccc2C1=O C10H7O2 -1 Marvin 26.1 7 2026-09-18 +C07719 InChI InChI=1S/C10H7O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 +C07719 InChIKey FUPBKAOJZPDZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07720 SMILE OC1CC(=O)c2ccccc12 C9H8O2 0 Marvin 26.1 7 2026-09-18 +C07720 InChI InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 +C07720 InChIKey UOBZGMJWBBQSLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07721 SMILE O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 C13H12O2 0 Marvin 26.1 7 2026-09-18 +C07721 InChI InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C13H12O2 0 Marvin 26.1 7 2026-09-18 +C07721 InChIKey BEUONYFZDLXHIB-AAEUAGOBSA-N Marvin 26.1 7 2026-09-18 +C07722 SMILE OC1C=CC2=C(C1O)c1ccccc1C2=O C13H10O3 0 Marvin 26.1 7 2026-09-18 +C07722 InChI InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C13H10O3 0 Marvin 26.1 7 2026-09-18 +C07722 InChIKey NAUFEDHPWOGKDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07723 SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-18 +C07723 InChI InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C13H8O2 0 Marvin 26.1 7 2026-09-18 +C07723 InChIKey OZLKIIAMQWXVKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07724 SMILE Oc1ccc2-c3ccccc3Cc2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 +C07724 InChI InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 +C07724 InChIKey ZQLOWXRDVDYRGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07725 SMILE O\C(=C/C=C1\Cc2ccccc2C1=O)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 +C07725 InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5+,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 +C07725 InChIKey MZXLUQGYWMMWCS-LDABVSGMSA-M Marvin 26.1 7 2026-09-18 +C07726 SMILE O=C[C-]1C(=O)Cc2ccccc12 C10H7O2 -1 Marvin 26.1 7 2026-09-18 +C07726 InChI InChI=1S/C10H7O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 +C07726 InChIKey HPKVURVXAVMCOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07727 SMILE O=C1Cc2ccccc2C1 C9H8O 0 Marvin 26.1 7 2026-09-18 +C07727 InChI InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-18 +C07727 InChIKey UMJJFEIKYGFCAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07728 SMILE O=C1Cc2ccccc2CO1 C9H8O2 0 Marvin 26.1 7 2026-09-18 +C07728 InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 +C07728 InChIKey ILHLUZUMRJQEAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07729 SMILE c1ccc2c(c1)oc1ccccc21 C12H8O 0 Marvin 26.1 7 2026-09-18 +C07729 InChI InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8O 0 Marvin 26.1 7 2026-09-18 +C07729 InChIKey TXCDCPKCNAJMEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07731 SMILE O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O C12H9O5 -1 Marvin 26.1 7 2026-09-18 +C07731 InChI InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+ C12H9O5 -1 Marvin 26.1 7 2026-09-18 +C07731 InChIKey MWGXDZHCLRMDFE-TZFLZTJBSA-M Marvin 26.1 7 2026-09-18 +C07732 SMILE O1c2ccccc2Oc2ccccc12 C12H8O2 0 Marvin 26.1 7 2026-09-18 +C07732 InChI InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8O2 0 Marvin 26.1 7 2026-09-18 +C07732 InChIKey NFBOHOGPQUYFRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07733 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 +C07733 InChI InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H C12H10O4 0 Marvin 26.1 7 2026-09-18 +C07733 InChIKey XEAZDMSYJLCYDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07734 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 +C07734 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 +C07734 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-18 +C07736 SMILE CC(O)(P(O)([O-])=O)P(O)([O-])=O C2H6O7P2 -2 Marvin 26.1 7 2026-09-18 +C07736 InChI InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-2 C2H6O7P2 -2 Marvin 26.1 7 2026-09-18 +C07736 InChIKey DBVJJBKOTRCVKF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07740 SMILE OP([O-])([O-])=O.CC(C)[NH+](CCC(C([O-])=N)(c1ccccc1)c1ccccn1)C(C)C C21H30N3O5P -2 Marvin 26.1 7 2026-09-18 +C07740 InChI InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)/p-2 C21H30N3O5P -2 Marvin 26.1 7 2026-09-18 +C07740 InChIKey CGDDQFMPGMYYQP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07743 SMILE CCOC([O-])=[NH+]c1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1 C22H25N3O4S 0 Marvin 26.1 7 2026-09-18 +C07743 InChI InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) C22H25N3O4S 0 Marvin 26.1 7 2026-09-18 +C07743 InChIKey FUBVWMNBEHXPSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07750 SMILE CC(C)[NH+](CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C C22H32NO 1 Marvin 26.1 7 2026-09-18 +C07750 InChI InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/t20-/m1/s1 C22H32NO 1 Marvin 26.1 7 2026-09-18 +C07750 InChIKey OOGJQPCLVADCPB-HXUWFJFHSA-O Marvin 26.1 7 2026-09-18 +C07751 SMILE C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 C19H28N3O5S2 1 Marvin 26.1 7 2026-09-18 +C07751 InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1 C19H28N3O5S2 1 Marvin 26.1 7 2026-09-18 +C07751 InChIKey IXTMWRCNAAVVAI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07752 SMILE [NH3+]CCCC(O)(P(O)([O-])=O)P(O)([O-])=O C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 +C07752 InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 +C07752 InChIKey OGSPWJRAVKPPFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07753 SMILE CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 C20H37N2O3S 1 Marvin 26.1 7 2026-09-18 +C07753 InChI InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1 C20H37N2O3S 1 Marvin 26.1 7 2026-09-18 +C07753 InChIKey ALOBUEHUHMBRLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07755 SMILE [Mg++].[Cl-].[Cl-] Cl2Mg 0 Marvin 26.1 7 2026-09-18 +C07755 InChI InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2 Cl2Mg 0 Marvin 26.1 7 2026-09-18 +C07755 InChIKey TWRXJAOTZQYOKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07756 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C([O-])=O C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 +C07756 InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m1/s1 C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 +C07756 InChIKey HSHGZXNAXBPPDL-HZGVNTEJSA-M Marvin 26.1 7 2026-09-18 +C07758 SMILE NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F C15H14F3N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07758 InChI InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) C15H14F3N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07758 InChIKey HDWIHXWEUNVBIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07759 SMILE NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O C15H14ClN3O4S3 0 Marvin 26.1 7 2026-09-18 +C07759 InChI InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) C15H14ClN3O4S3 0 Marvin 26.1 7 2026-09-18 +C07759 InChIKey NDTSRXAMMQDVSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07760 SMILE CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O C12H22N3O5S3 1 Marvin 26.1 7 2026-09-18 +C07760 InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/t10-/m0/s1 C12H22N3O5S3 1 Marvin 26.1 7 2026-09-18 +C07760 InChIKey HCRKCZRJWPKOAR-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +C07761 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 +C07761 InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-2/t12-,15-/m1/s1 C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 +C07761 InChIKey XIURVHNZVLADCM-IUODEOHRSA-L Marvin 26.1 7 2026-09-18 +C07763 SMILE NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F C8H8F3N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07763 InChI InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) C8H8F3N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07763 InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07764 SMILE CN1N=C(S\C1=N\C(C)=O)S(N)(=O)=O C5H8N4O3S2 0 Marvin 26.1 7 2026-09-18 +C07764 InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ C5H8N4O3S2 0 Marvin 26.1 7 2026-09-18 +C07764 InChIKey FLOSMHQXBMRNHR-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +C07765 SMILE CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O C9H11Cl2N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07765 InChI InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16) C9H11Cl2N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07765 InChIKey CESYKOGBSMNBPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07766 SMILE CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O C11H13ClF3N3O4S3 0 Marvin 26.1 7 2026-09-18 +C07766 InChI InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20) C11H13ClF3N3O4S3 0 Marvin 26.1 7 2026-09-18 +C07766 InChIKey CYLWJCABXYDINA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07767 SMILE NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl C8H8Cl3N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07767 InChI InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) C8H8Cl3N3O4S2 0 Marvin 26.1 7 2026-09-18 +C07767 InChIKey LMJSLTNSBFUCMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07768 SMILE C[NH+]1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O C22H25ClN3O 1 Marvin 26.1 7 2026-09-18 +C07768 InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/p+1 C22H25ClN3O 1 Marvin 26.1 7 2026-09-18 +C07768 InChIKey MBUVEWMHONZEQD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07770 SMILE CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C8H10NO5S -1 Marvin 26.1 7 2026-09-18 +C07770 InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1 C8H10NO5S -1 Marvin 26.1 7 2026-09-18 +C07770 InChIKey FKENQMMABCRJMK-RITPCOANSA-M Marvin 26.1 7 2026-09-18 +C07771 SMILE C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C10H11N4O5S -1 Marvin 26.1 7 2026-09-18 +C07771 InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1 C10H11N4O5S -1 Marvin 26.1 7 2026-09-18 +C07771 InChIKey LPQZKKCYTLCDGQ-WEDXCCLWSA-M Marvin 26.1 7 2026-09-18 +C07773 SMILE CC[N+](CC)(CCN=C([O-])C(O)=[NH+]CC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl C28H42Cl2N4O2 2 Marvin 26.1 7 2026-09-18 +C07773 InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2 C28H42Cl2N4O2 2 Marvin 26.1 7 2026-09-18 +C07773 InChIKey OMHBPUNFVFNHJK-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C07774 SMILE C[NH+]1CCC(CC1)=C1c2ccccc2CCc2cccnc12 C20H23N2 1 Marvin 26.1 7 2026-09-18 +C07774 InChI InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3/p+1 C20H23N2 1 Marvin 26.1 7 2026-09-18 +C07774 InChIKey SEBMTIQKRHYNIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07777 SMILE CC(C)(C)c1ccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1 C28H34ClN2 1 Marvin 26.1 7 2026-09-18 +C07777 InChI InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+1 C28H34ClN2 1 Marvin 26.1 7 2026-09-18 +C07777 InChIKey MOYGZHXDRJNJEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07778 SMILE [O-]C(=O)COCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 C21H25ClN2O3 0 Marvin 26.1 7 2026-09-18 +C07778 InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) C21H25ClN2O3 0 Marvin 26.1 7 2026-09-18 +C07778 InChIKey ZKLPARSLTMPFCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07780 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 +C07780 InChI InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 +C07780 InChIKey DBAKFASWICGISY-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 +C07783 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 +C07783 InChI InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t15-;/m0./s1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 +C07783 InChIKey DBAKFASWICGISY-DASCVMRKSA-M Marvin 26.1 7 2026-09-18 +C07784 SMILE [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22ClNO 0 Marvin 26.1 7 2026-09-18 +C07784 InChI InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H C17H22ClNO 0 Marvin 26.1 7 2026-09-18 +C07784 InChIKey PCHPORCSPXIHLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07785 SMILE CCOCCn1c(nc2ccccc12)N1CCC[NH+](C)CC1 C17H27N4O 1 Marvin 26.1 7 2026-09-18 +C07785 InChI InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3/p+1 C17H27N4O 1 Marvin 26.1 7 2026-09-18 +C07785 InChIKey KBUZBQVCBVDWKX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07789 SMILE C[NH+](C)CC\C=C1\c2ccccc2COc2ccc(CC([O-])=O)cc12 C21H23NO3 0 Marvin 26.1 7 2026-09-18 +C07789 InChI InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- C21H23NO3 0 Marvin 26.1 7 2026-09-18 +C07789 InChIKey JBIMVDZLSHOPLA-LSCVHKIXSA-N Marvin 26.1 7 2026-09-18 +C07790 SMILE C[NH+]1CCC2=C(C1)C(c1ccccc21)c1ccccc1 C19H20N 1 Marvin 26.1 7 2026-09-18 +C07790 InChI InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3/p+1 C19H20N 1 Marvin 26.1 7 2026-09-18 +C07790 InChIKey ISFHAYSTHMVOJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07792 SMILE CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 +C07792 InChI InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 +C07792 InChIKey AMKVXSZCKVJAGH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07798 SMILE C[NH+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H37N5O5 0 Marvin 26.1 7 2026-09-18 +C07798 InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C33H37N5O5 0 Marvin 26.1 7 2026-09-18 +C07798 InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N Marvin 26.1 7 2026-09-18 +C07805 SMILE COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(c2)[NH+]=C[O-])cc1 C19H25N2O4 1 Marvin 26.1 7 2026-09-18 +C07805 InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1 C19H25N2O4 1 Marvin 26.1 7 2026-09-18 +C07805 InChIKey BPZSYCZIITTYBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07807 SMILE CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)n1 C12H21N2O3 1 Marvin 26.1 7 2026-09-18 +C07807 InChI InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1 C12H21N2O3 1 Marvin 26.1 7 2026-09-18 +C07807 InChIKey VQDBNKDJNJQRDG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07809 SMILE CC1=C(Oc2c(cccc2C1=O)C(=O)OCC[NH+]1CCCCC1)c1ccccc1 C24H26NO4 1 Marvin 26.1 7 2026-09-18 +C07809 InChI InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1 C24H26NO4 1 Marvin 26.1 7 2026-09-18 +C07809 InChIKey SPIUTQOUKAMGCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07811 SMILE C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1 C20H33N2O 1 Marvin 26.1 7 2026-09-18 +C07811 InChI InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1 C20H33N2O 1 Marvin 26.1 7 2026-09-18 +C07811 InChIKey ZRYHPQCHHOKSMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07813 SMILE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C C28H37ClO7 0 Marvin 26.1 7 2026-09-18 +C07813 InChI InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 C28H37ClO7 0 Marvin 26.1 7 2026-09-18 +C07813 InChIKey KUVIULQEHSCUHY-XYWKZLDCSA-N Marvin 26.1 7 2026-09-18 +C07814 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 +C07814 InChI InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1/t12-,13+,14+,15? C16H22NO3 1 Marvin 26.1 7 2026-09-18 +C07814 InChIKey ZTVIKZXZYLEVOL-MCOXGKPRSA-O Marvin 26.1 7 2026-09-18 +C07815 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF C22H27F3O4S 0 Marvin 26.1 7 2026-09-18 +C07815 InChI InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 C22H27F3O4S 0 Marvin 26.1 7 2026-09-18 +C07815 InChIKey MGNNYOODZCAHBA-GQKYHHCASA-N Marvin 26.1 7 2026-09-18 +C07816 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl C22H28Cl2O4 0 Marvin 26.1 7 2026-09-18 +C07816 InChI InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C22H28Cl2O4 0 Marvin 26.1 7 2026-09-18 +C07816 InChIKey QLIIKPVHVRXHRI-CXSFZGCWSA-N Marvin 26.1 7 2026-09-18 +C07817 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl C27H30Cl2O6 0 Marvin 26.1 7 2026-09-18 +C07817 InChI InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 C27H30Cl2O6 0 Marvin 26.1 7 2026-09-18 +C07817 InChIKey WOFMFGQZHJDGCX-ZULDAHANSA-N Marvin 26.1 7 2026-09-18 +C07818 SMILE C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 +C07818 InChI InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 +C07818 InChIKey GKNPSSNBBWDAGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07819 SMILE CN1c2ncn(CC(O)CO)c2C(=O)N(C)C1=O C10H14N4O4 0 Marvin 26.1 7 2026-09-18 +C07819 InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 C10H14N4O4 0 Marvin 26.1 7 2026-09-18 +C07819 InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07825 SMILE CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21 C15H14FN3O3 0 Marvin 26.1 7 2026-09-18 +C07825 InChI InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 C15H14FN3O3 0 Marvin 26.1 7 2026-09-18 +C07825 InChIKey OFBIFZUFASYYRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07826 SMILE CC(C)C1(CC=C)C([O-])=NC(=O)[NH+]=C1[O-] C10H13N2O3 -1 Marvin 26.1 7 2026-09-18 +C07826 InChI InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)/p-1 C10H13N2O3 -1 Marvin 26.1 7 2026-09-18 +C07826 InChIKey UORJNBVJVRLXMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07827 SMILE CCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C10H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C07827 InChI InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/p-1 C10H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C07827 InChIKey ZRIHAIZYIMGOAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07829 SMILE CCC1(C([O-])=NC(=O)N(C)C1=O)c1ccccc1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +C07829 InChI InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/p-1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +C07829 InChIKey ALARQZQTBTVLJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07832 SMILE [O-]C(=N)OC1(CCCCC1)C#C C9H12NO2 -1 Marvin 26.1 7 2026-09-18 +C07832 InChI InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)/p-1 C9H12NO2 -1 Marvin 26.1 7 2026-09-18 +C07832 InChIKey GXRZIMHKGDIBEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07833 SMILE CCC(O)(\C=C\Cl)C#C C7H9ClO 0 Marvin 26.1 7 2026-09-18 +C07833 InChI InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+ C7H9ClO 0 Marvin 26.1 7 2026-09-18 +C07833 InChIKey ZEHYJZXQEQOSON-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +C07834 SMILE CC1OC(C)OC(C)O1 C6H12O3 0 Marvin 26.1 7 2026-09-18 +C07834 InChI InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 C6H12O3 0 Marvin 26.1 7 2026-09-18 +C07834 InChIKey SQYNKIJPMDEDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07836 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C07836 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C07836 InChIKey SDADNVAZGVDAIM-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 +C07837 SMILE Cc1cn[nH]c1 C4H6N2 0 Marvin 26.1 7 2026-09-18 +C07837 InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C4H6N2 0 Marvin 26.1 7 2026-09-18 +C07837 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07838 SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C07838 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C07838 InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 +C07839 SMILE CCN1C([O-])=NC(C1=O)c1ccccc1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 +C07839 InChI InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/p-1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 +C07839 InChIKey SZQIFWWUIBRPBZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07840 SMILE [O-]C1=NC(C(=O)N1COP([O-])([O-])=O)(c1ccccc1)c1ccccc1 C16H12N2O6P -3 Marvin 26.1 7 2026-09-18 +C07840 InChI InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)/p-3 C16H12N2O6P -3 Marvin 26.1 7 2026-09-18 +C07840 InChIKey XWLUWCNOOVRFPX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C07841 SMILE CC[C@H](N1CCCC1=O)C([O-])=N C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 +C07841 InChI InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/p-1/t6-/m0/s1 C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 +C07841 InChIKey HPHUVLMMVZITSG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C07843 SMILE [Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl C13H17Cl2NO 0 Marvin 26.1 7 2026-09-18 +C07843 InChI InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H C13H17Cl2NO 0 Marvin 26.1 7 2026-09-18 +C07843 InChIKey VCMGMSHEPQENPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07844 SMILE CCC#CC(C)C1(CC=C)C([O-])=NC(=O)N(C)C1=O C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C07844 InChI InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C07844 InChIKey NZXKDOXHBHYTKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07846 SMILE CCCC(C)C1(CC=C)C([O-])=NC(=S)[NH+]=C1[O-] C12H17N2O2S -1 Marvin 26.1 7 2026-09-18 +C07846 InChI InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1 C12H17N2O2S -1 Marvin 26.1 7 2026-09-18 +C07846 InChIKey XLOMZPUITCYLMJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07849 SMILE CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12 C21H26NO3 1 Marvin 26.1 7 2026-09-18 +C07849 InChI InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 +C07849 InChIKey GZHFODJQISUKAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07851 SMILE CN1CCC[NH+]=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1 C20H29N2O3 1 Marvin 26.1 7 2026-09-18 +C07851 InChI InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/p+1 C20H29N2O3 1 Marvin 26.1 7 2026-09-18 +C07851 InChIKey DUDKAZCAISNGQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07852 SMILE CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1 C23H30NO3 1 Marvin 26.1 7 2026-09-18 +C07852 InChI InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3/p+1 C23H30NO3 1 Marvin 26.1 7 2026-09-18 +C07852 InChIKey QPCVHQBVMYCJOM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07853 SMILE C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 C22H26NO3 1 Marvin 26.1 7 2026-09-18 +C07853 InChI InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 C22H26NO3 1 Marvin 26.1 7 2026-09-18 +C07853 InChIKey HOOSGZJRQIVJSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07861 SMILE CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36NO 1 Marvin 26.1 7 2026-09-18 +C07861 InChI InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 C21H36NO 1 Marvin 26.1 7 2026-09-18 +C07861 InChIKey NPRHVSBSZMAEIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07862 SMILE [I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36INO 0 Marvin 26.1 7 2026-09-18 +C07862 InChI InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C21H36INO 0 Marvin 26.1 7 2026-09-18 +C07862 InChIKey VFEDLMLHAGASHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07864 SMILE COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C C18H21N3O3S 0 Marvin 26.1 7 2026-09-18 +C07864 InChI InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21) C18H21N3O3S 0 Marvin 26.1 7 2026-09-18 +C07864 InChIKey YREYEVIYCVEVJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07865 SMILE [Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C C18H21N3NaO3S 1 Marvin 26.1 7 2026-09-18 +C07865 InChI InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/q;+1 C18H21N3NaO3S 1 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +C07871 SMILE [O-]C(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 C28H28N2O2 0 Marvin 26.1 7 2026-09-18 +C07871 InChI InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32) C28H28N2O2 0 Marvin 26.1 7 2026-09-18 +C07871 InChIKey UFIVBRCCIRTJTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07872 SMILE CCOC(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 C30H33N2O2 1 Marvin 26.1 7 2026-09-18 +C07872 InChI InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3/p+1 C30H33N2O2 1 Marvin 26.1 7 2026-09-18 +C07872 InChIKey HYPPXZBJBPSRLK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07874 SMILE CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O C20H37O7S -1 Marvin 26.1 7 2026-09-18 +C07874 InChI InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/p-1 C20H37O7S -1 Marvin 26.1 7 2026-09-18 +C07874 InChIKey HNSDLXPSAYFUHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07875 SMILE CCCCOC(=O)c1ccc(N)cc1 C11H15NO2 0 Marvin 26.1 7 2026-09-18 +C07875 InChI InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 C11H15NO2 0 Marvin 26.1 7 2026-09-18 +C07875 InChIKey IUWVALYLNVXWKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07876 SMILE O.O.[Mg++] H4MgO2 2 Marvin 26.1 7 2026-09-18 +C07876 InChI InChI=1S/Mg.2H2O/h;2*1H2/q+2;; H4MgO2 2 Marvin 26.1 7 2026-09-18 +C07876 InChIKey VTHJTEIRLNZDEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07877 SMILE CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl C13H20ClN2O2 1 Marvin 26.1 7 2026-09-18 +C07877 InChI InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1 C13H20ClN2O2 1 Marvin 26.1 7 2026-09-18 +C07877 InChIKey VDANGULDQQJODZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07879 SMILE CCCCOc1cc(C(O)=NCC[NH+](CC)CC)c2ccccc2n1 C20H30N3O2 1 Marvin 26.1 7 2026-09-18 +C07879 InChI InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1 C20H30N3O2 1 Marvin 26.1 7 2026-09-18 +C07879 InChIKey PUFQVTATUTYEAL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07880 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C07880 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C07880 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-18 +C07881 SMILE CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1 C18H28NO2 1 Marvin 26.1 7 2026-09-18 +C07881 InChI InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1 C18H28NO2 1 Marvin 26.1 7 2026-09-18 +C07881 InChIKey BZEWSEKUUPWQDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07884 SMILE C[C@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 +C07884 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C9H14N 1 Marvin 26.1 7 2026-09-18 +C07884 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C07886 SMILE Brc1c(NC2=[NH+]CCN2)ccc2nccnc12 C11H11BrN5 1 Marvin 26.1 7 2026-09-18 +C07886 InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/p+1 C11H11BrN5 1 Marvin 26.1 7 2026-09-18 +C07886 InChIKey XYLJNLCSTIOKRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07887 SMILE CCCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)cccc1C C18H29N2O 1 Marvin 26.1 7 2026-09-18 +C07887 InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1 C18H29N2O 1 Marvin 26.1 7 2026-09-18 +C07887 InChIKey LEBVLXFERQHONN-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +C07888 SMILE ClCCN(CCCl)P1(=O)NCCCO1 C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 +C07888 InChI InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 +C07888 InChIKey CMSMOCZEIVJLDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07889 SMILE C[NH2+]C(C)(C)Cc1ccccc1 C11H18N 1 Marvin 26.1 7 2026-09-18 +C07889 InChI InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1 C11H18N 1 Marvin 26.1 7 2026-09-18 +C07889 InChIKey RXQCGGRTAILOIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07890 SMILE COc1ccc(OC)c(c1)C(O)CN=C([O-])C[NH3+] C12H18N2O4 0 Marvin 26.1 7 2026-09-18 +C07890 InChI InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16) C12H18N2O4 0 Marvin 26.1 7 2026-09-18 +C07890 InChIKey PTKSEFOSCHHMPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07892 SMILE CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 +C07892 InChI InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 +C07892 InChIKey DQKXQSGTHWVTAD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07894 SMILE [Cl-].CC[NH+](CC)CCOC(=O)c1ccc(N)cc1 C13H21ClN2O2 0 Marvin 26.1 7 2026-09-18 +C07894 InChI InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H C13H21ClN2O2 0 Marvin 26.1 7 2026-09-18 +C07894 InChIKey HCBIBCJNVBAKAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07895 SMILE CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC C16H27N2O3 1 Marvin 26.1 7 2026-09-18 +C07895 InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C16H27N2O3 1 Marvin 26.1 7 2026-09-18 +C07895 InChIKey CAJIGINSTLKQMM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07898 SMILE [Cl-].C(C1=[NH+]CCN1)c1cccc2ccccc12 C14H15ClN2 0 Marvin 26.1 7 2026-09-18 +C07898 InChI InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H C14H15ClN2 0 Marvin 26.1 7 2026-09-18 +C07898 InChIKey DJDFFEBSKJCGHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07899 SMILE [O-]C1=NC(=[NH2+])OC1c1ccccc1 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +C07899 InChI InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +C07899 InChIKey NRNCYVBFPDDJNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07904 SMILE C[C@H]1[C@@H](OCC[NH+]1C)c1ccccc1 C12H18NO 1 Marvin 26.1 7 2026-09-18 +C07904 InChI InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1 C12H18NO 1 Marvin 26.1 7 2026-09-18 +C07904 InChIKey MFOCDFTXLCYLKU-CMPLNLGQSA-O Marvin 26.1 7 2026-09-18 +C07905 SMILE Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 +C07905 InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 +C07905 InChIKey VHOGYURTWQBHIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07906 SMILE [Cl-].C1CN2C[C@@H]([NH+]=C2S1)c1ccccc1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 +C07906 InChI InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 +C07906 InChIKey LAZPBGZRMVRFKY-HNCPQSOCSA-N Marvin 26.1 7 2026-09-18 +C07908 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1 C23H31NO7 0 Marvin 26.1 7 2026-09-18 +C07908 InChI InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ C23H31NO7 0 Marvin 26.1 7 2026-09-18 +C07908 InChIKey RTGDFNSFWBGLEC-SYZQJQIISA-N Marvin 26.1 7 2026-09-18 +C07909 SMILE CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O C51H79NO13 0 Marvin 26.1 7 2026-09-18 +C07909 InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C51H79NO13 0 Marvin 26.1 7 2026-09-18 +C07909 InChIKey QFJCIRLUMZQUOT-VEBSQZLYSA-N Marvin 26.1 7 2026-09-18 +C07910 SMILE [O-]C1=NC(=O)C(CC1)N1C(=O)c2ccccc2C1=O C13H9N2O4 -1 Marvin 26.1 7 2026-09-18 +C07910 InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/p-1 C13H9N2O4 -1 Marvin 26.1 7 2026-09-18 +C07910 InChIKey UEJJHQNACJXSKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07911 SMILE C[C@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C07911 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C07911 InChIKey DLNKOYKMWOXYQA-CBAPKCEASA-O Marvin 26.1 7 2026-09-18 +C07912 SMILE C1C[NH+]=C(N1)C1CCCc2ccccc12 C13H17N2 1 Marvin 26.1 7 2026-09-18 +C07912 InChI InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1 C13H17N2 1 Marvin 26.1 7 2026-09-18 +C07912 InChIKey BYJAVTDNIXVSPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07913 SMILE Cc1cc(cc(C)c1CC1=[NH+]CCN1)C(C)(C)C C16H25N2 1 Marvin 26.1 7 2026-09-18 +C07913 InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1 C16H25N2 1 Marvin 26.1 7 2026-09-18 +C07913 InChIKey HUCJFAOMUPXHDK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07914 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +C07914 InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +C07914 InChIKey IXHBTMCLRNMKHZ-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +C07915 SMILE CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C C17H28NO4 1 Marvin 26.1 7 2026-09-18 +C07915 InChI InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1 C17H28NO4 1 Marvin 26.1 7 2026-09-18 +C07915 InChIKey BQIPXWYNLPYNHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07919 SMILE COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc3ccc(C[C@H]4c5cc(Oc1c2)c(OC)cc5CC[N+]4(C)C)cc3 C40H48N2O6 2 Marvin 26.1 7 2026-09-18 +C07919 InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 C40H48N2O6 2 Marvin 26.1 7 2026-09-18 +C07919 InChIKey JFXBEKISTKFVAB-AJQTZOPKSA-N Marvin 26.1 7 2026-09-18 +C07921 SMILE CC([NH3+])(Cc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C07921 InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C07921 InChIKey NHTGHBARYWONDQ-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +C07927 SMILE CCCC(C)(COC([O-])=N)COC([O-])=NC(C)C C12H22N2O4 -2 Marvin 26.1 7 2026-09-18 +C07927 InChI InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/p-2 C12H22N2O4 -2 Marvin 26.1 7 2026-09-18 +C07927 InChIKey OFZCIYFFPZCNJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07928 SMILE OCC(O)COc1ccc(Cl)cc1 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InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+; C14H9N4NaO5 0 Marvin 26.1 7 2026-09-18 +C07933 InChIKey KSRLIXGNPXAZHD-HAZZGOGXSA-M Marvin 26.1 7 2026-09-18 +C07934 SMILE Cc1cc(C)cc(OCC2CN=C([O-])O2)c1 C12H14NO3 -1 Marvin 26.1 7 2026-09-18 +C07934 InChI InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/p-1 C12H14NO3 -1 Marvin 26.1 7 2026-09-18 +C07934 InChIKey IMWZZHHPURKASS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07935 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1C C18H24NO 1 Marvin 26.1 7 2026-09-18 +C07935 InChI InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1 C18H24NO 1 Marvin 26.1 7 2026-09-18 +C07935 InChIKey QVYRGXJJSLMXQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07937 SMILE FC(F)(F)Oc1ccc2NC(=[NH2+])Sc2c1 C8H6F3N2OS 1 Marvin 26.1 7 2026-09-18 +C07937 InChI 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InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5+ C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 +C07943 InChIKey JRURYQJSLYLRLN-BJMVGYQFSA-M Marvin 26.1 7 2026-09-18 +C07949 SMILE Cc1ccc(cc1)C(=O)c1cc(O)c([O-])c(c1)[N+]([O-])=O C14H10NO5 -1 Marvin 26.1 7 2026-09-18 +C07949 InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C14H10NO5 -1 Marvin 26.1 7 2026-09-18 +C07949 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07952 SMILE [Cl-].C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H20Cl2N2S 0 Marvin 26.1 7 2026-09-18 +C07952 InChI InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H C17H20Cl2N2S 0 Marvin 26.1 7 2026-09-18 +C07952 InChIKey FBSMERQALIEGJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07953 SMILE C[NH+](C)CC\C=C1\c2ccccc2Sc2ccc(Cl)cc12 C18H19ClNS 1 Marvin 26.1 7 2026-09-18 +C07953 InChI InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/b14-7- C18H19ClNS 1 Marvin 26.1 7 2026-09-18 +C07953 InChIKey WSPOMRSOLSGNFJ-AUWJEWJLSA-O Marvin 26.1 7 2026-09-18 +C07955 SMILE CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C29H39F3N3O2S 1 Marvin 26.1 7 2026-09-18 +C07955 InChI InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3/p+1 C29H39F3N3O2S 1 Marvin 26.1 7 2026-09-18 +C07955 InChIKey LRWSFOSWNAQHHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07956 SMILE CCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C32H45F3N3O2S 1 Marvin 26.1 7 2026-09-18 +C07956 InChI InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3/p+1 C32H45F3N3O2S 1 Marvin 26.1 7 2026-09-18 +C07956 InChIKey VIQCGTZFEYDQMR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07964 SMILE [Li+].[Li+].OC([O-])=O CHLi2O3 1 Marvin 26.1 7 2026-09-18 +C07964 InChI InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-1 CHLi2O3 1 Marvin 26.1 7 2026-09-18 +C07964 InChIKey XGZVUEUWXADBQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C07965 SMILE CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C([O-])=O C22H36N2O5S 0 Marvin 26.1 7 2026-09-18 +C07965 InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 C22H36N2O5S 0 Marvin 26.1 7 2026-09-18 +C07965 InChIKey COKMIXFXJJXBQG-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +C07966 SMILE COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C C26H33FNO5 -1 Marvin 26.1 7 2026-09-18 +C07966 InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1 C26H33FNO5 -1 Marvin 26.1 7 2026-09-18 +C07966 InChIKey SEERZIQQUAZTOL-ANMDKAQQSA-M Marvin 26.1 7 2026-09-18 +C07967 SMILE [O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-] C12H4Cl4O2S -2 Marvin 26.1 7 2026-09-18 +C07967 InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H/p-2 C12H4Cl4O2S -2 Marvin 26.1 7 2026-09-18 +C07967 InChIKey JFIOVJDNOJYLKP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07968 SMILE CCN(CC)C(=O)N1CC[NH+](C)CC1 C10H22N3O 1 Marvin 26.1 7 2026-09-18 +C07968 InChI InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1 C10H22N3O 1 Marvin 26.1 7 2026-09-18 +C07968 InChIKey RCKMWOKWVGPNJF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07970 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)O[C@@H](C)[C@@H]1O.CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 C95H146O28 0 Marvin 26.1 7 2026-09-18 +C07970 InChI InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1 C95H146O28 0 Marvin 26.1 7 2026-09-18 +C07970 InChIKey SPBDXSGPUHCETR-MVGRHBATSA-N Marvin 26.1 7 2026-09-18 +C07971 SMILE COP(=O)(OC)C(O)C(Cl)(Cl)Cl C4H8Cl3O4P 0 Marvin 26.1 7 2026-09-18 +C07971 InChI InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 C4H8Cl3O4P 0 Marvin 26.1 7 2026-09-18 +C07971 InChIKey NFACJZMKEDPNKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07973 SMILE C1C[NH2+]CCN1 C4H11N2 1 Marvin 26.1 7 2026-09-18 +C07973 InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C4H11N2 1 Marvin 26.1 7 2026-09-18 +C07973 InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C07974 SMILE Cc1ccc(cc1[NH+]=C(O)c1cccc(NC([O-])=[NH+]c2cccc(c2)C([O-])=[NH+]c2cc(ccc2C)C([O-])=[NH+]c2ccc(c3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c1)C([O-])=[NH+]c1ccc(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O C51H35N6O23S6 -5 Marvin 26.1 7 2026-09-18 +C07974 InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-5 C51H35N6O23S6 -5 Marvin 26.1 7 2026-09-18 +C07974 InChIKey FIAFUQMPZJWCLV-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +C07982 SMILE [Cl-].C[NH+](C)CCCN1c2ccccc2CCc2ccccc12 C19H25ClN2 0 Marvin 26.1 7 2026-09-18 +C07982 InChI InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H C19H25ClN2 0 Marvin 26.1 7 2026-09-18 +C07982 InChIKey XZZXIYZZBJDEEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07995 SMILE [Mg++].Oc1ccccc1C([O-])=O.Oc1ccccc1C([O-])=O C14H10MgO6 0 Marvin 26.1 7 2026-09-18 +C07995 InChI InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2 C14H10MgO6 0 Marvin 26.1 7 2026-09-18 +C07995 InChIKey MQHWFIOJQSCFNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C07996 SMILE CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)C[C@@H]2[NH+](CCc3cc(OC)c(OC)cc23)C1 C29H40N2O4 2 Marvin 26.1 7 2026-09-18 +C07996 InChI InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/t24-,25+/m1/s1 C29H40N2O4 2 Marvin 26.1 7 2026-09-18 +C07996 InChIKey XXLZPUYGHQWHRN-RPBOFIJWSA-P Marvin 26.1 7 2026-09-18 +C07997 SMILE NC(CCC[NH3+])(C(F)F)C([O-])=O C6H12F2N2O2 0 Marvin 26.1 7 2026-09-18 +C07997 InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) C6H12F2N2O2 0 Marvin 26.1 7 2026-09-18 +C07997 InChIKey VLCYCQAOQCDTCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C07999 SMILE [O-][N+](=O)c1ccc(\C=N\N2CCOC2=O)o1 C8H7N3O5 0 Marvin 26.1 7 2026-09-18 +C07999 InChI InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ C8H7N3O5 0 Marvin 26.1 7 2026-09-18 +C07999 InChIKey PLHJDBGFXBMTGZ-WEVVVXLNSA-N Marvin 26.1 7 2026-09-18 +C08001 SMILE OCC1CS[As](S1)c1ccc(NC2=[NH+]C(=N)NC(=[NH2+])[N-]2)cc1 C12H16AsN6OS2 1 Marvin 26.1 7 2026-09-18 +C08001 InChI InChI=1S/C12H14AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H4-,14,15,16,17,18,19)/q-1/p+2 C12H16AsN6OS2 1 Marvin 26.1 7 2026-09-18 +C08001 InChIKey GJDYLPNDAGBZNQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C08002 SMILE CC1CS(=O)(=O)CCN1\N=C\c1ccc(o1)[N+]([O-])=O C10H13N3O5S 0 Marvin 26.1 7 2026-09-18 +C08002 InChI InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ C10H13N3O5S 0 Marvin 26.1 7 2026-09-18 +C08002 InChIKey ARFHIAQFJWUCFH-IZZDOVSWSA-N Marvin 26.1 7 2026-09-18 +C08005 SMILE CCN1N=NN(CC[NH+]2CCC(COC)(CC2)N(C(=O)CC)c2ccccc2)C1=O C21H33N6O3 1 Marvin 26.1 7 2026-09-18 +C08005 InChI InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3/p+1 C21H33N6O3 1 Marvin 26.1 7 2026-09-18 +C08005 InChIKey IDBPHNDTYPBSNI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08007 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C29H42NO4 1 Marvin 26.1 7 2026-09-18 +C08007 InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C29H42NO4 1 Marvin 26.1 7 2026-09-18 +C08007 InChIKey RMRJXGBAOAMLHD-IHFGGWKQSA-O Marvin 26.1 7 2026-09-18 +C08010 SMILE C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)[C@@H]2[NH3+] C16H24NO 1 Marvin 26.1 7 2026-09-18 +C08010 InChI InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16+/m0/s1 C16H24NO 1 Marvin 26.1 7 2026-09-18 +C08010 InChIKey VTMVHDZWSFQSQP-VBNZEHGJSA-O Marvin 26.1 7 2026-09-18 +C08012 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1 C23H32NO2 1 Marvin 26.1 7 2026-09-18 +C08012 InChI InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1 C23H32NO2 1 Marvin 26.1 7 2026-09-18 +C08012 InChIKey XBMIVRRWGCYBTQ-AVRDEDQJSA-O Marvin 26.1 7 2026-09-18 +C08014 SMILE C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 C17H24NO 1 Marvin 26.1 7 2026-09-18 +C08014 InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1/t14-,16+,17+/m0/s1 C17H24NO 1 Marvin 26.1 7 2026-09-18 +C08014 InChIKey JAQUASYNZVUNQP-USXIJHARSA-O Marvin 26.1 7 2026-09-18 +C08018 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C08018 InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C08018 InChIKey BRUQQQPBMZOVGD-XFKAJCMBSA-O Marvin 26.1 7 2026-09-18 +C08019 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C08019 InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/p+1/t12-,15+,16+,17-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C08019 InChIKey UQCNKQCJZOAFTQ-ISWURRPUSA-O Marvin 26.1 7 2026-09-18 +C08021 SMILE CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC C20H29N2O5 1 Marvin 26.1 7 2026-09-18 +C08021 InChI InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1 C20H29N2O5 1 Marvin 26.1 7 2026-09-18 +C08021 InChIKey ZTVQQQVZCWLTDF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08022 SMILE CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 +C08022 InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 +C08022 InChIKey GGCSSNBKKAUURC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08024 SMILE COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C08024 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C08024 InChIKey LLPOLZWFYMWNKH-CMKMFDCUSA-O Marvin 26.1 7 2026-09-18 +C08026 SMILE [Cl-].COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22ClNO4 0 Marvin 26.1 7 2026-09-18 +C08026 InChI InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1 C18H22ClNO4 0 Marvin 26.1 7 2026-09-18 +C08026 InChIKey MUZQPDBAOYKNLO-RKXJKUSZSA-N Marvin 26.1 7 2026-09-18 +C08027 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O C21H26NO3 1 Marvin 26.1 7 2026-09-18 +C08027 InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/p+1/t16-,19+,20+,21-/m1/s1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 +C08027 InChIKey WJBLNOPPDWQMCH-MBPVOVBZSA-O Marvin 26.1 7 2026-09-18 +C08029 SMILE [Cl-].C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21ClN2O8 -2 Marvin 26.1 7 2026-09-18 +C08029 InChI InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/p-2/t10-,14-,15+,17+,22+;/m1./s1 C22H21ClN2O8 -2 Marvin 26.1 7 2026-09-18 +C08029 InChIKey VZQARNDJLLWXGL-CCHMMTNSSA-L Marvin 26.1 7 2026-09-18 +C08031 SMILE CCCCCCCCCCCCOS([O-])(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C52H97NO18S 0 Marvin 26.1 7 2026-09-18 +C08031 InChI InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1 C52H97NO18S 0 Marvin 26.1 7 2026-09-18 +C08031 InChIKey AWMFUEJKWXESNL-JZBHMOKNSA-N Marvin 26.1 7 2026-09-18 +C08032 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C53H65N9O10S -2 Marvin 26.1 7 2026-09-18 +C08032 InChI InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/p-2/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1 C53H65N9O10S -2 Marvin 26.1 7 2026-09-18 +C08032 InChIKey WTHRRGMBUAHGNI-MJWHERSYSA-L Marvin 26.1 7 2026-09-18 +C08033 SMILE CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(\O)=N/C\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O C34H50N4O9S 0 Marvin 26.1 7 2026-09-18 +C08033 InChI InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31+,32-/m1/s1 C34H50N4O9S 0 Marvin 26.1 7 2026-09-18 +C08033 InChIKey SUYRLXYYZQTJHF-PSUTZUHDSA-N Marvin 26.1 7 2026-09-18 +C08034 SMILE CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(\O)=N/C\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O.CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C87H115N13O19S2 -2 Marvin 26.1 7 2026-09-18 +C08034 InChI InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/p-2/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24-,25-,28-,31?,32-/m11/s1 C87H115N13O19S2 -2 Marvin 26.1 7 2026-09-18 +C08034 InChIKey PPKJUHVNTMYXOD-HVWWIRKTSA-L Marvin 26.1 7 2026-09-18 +C08037 SMILE [Cl-].C[N+](C)([*])Cc1ccccc1 C9H13ClN 0 Marvin 26.1 7 2026-09-18 +C08038 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C34H56Cl2N10O14 2 Marvin 26.1 7 2026-09-18 +C08038 InChI InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/p+2/t;2*2-,3-,4+,5-/m.11/s1 C34H56Cl2N10O14 2 Marvin 26.1 7 2026-09-18 +C08038 InChIKey YZIYKJHYYHPJIB-UUPCJSQJSA-P Marvin 26.1 7 2026-09-18 +C08039 SMILE [O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl C13H4Cl6O2 -2 Marvin 26.1 7 2026-09-18 +C08039 InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2/p-2 C13H4Cl6O2 -2 Marvin 26.1 7 2026-09-18 +C08039 InChIKey ACGUYXCXAPNIKK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C08040 SMILE [K+].I[I-]I I3K 0 Marvin 26.1 7 2026-09-18 +C08040 InChI InChI=1S/I3.K/c1-3-2;/q-1;+1 I3K 0 Marvin 26.1 7 2026-09-18 +C08040 InChIKey DKNPRRRKHAEUMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08042 SMILE [O-]C(=[NH2+])N\N=C\c1ccc(o1)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-18 +C08042 InChI InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ C6H6N4O4 0 Marvin 26.1 7 2026-09-18 +C08042 InChIKey IAIWVQXQOWNYOU-FPYGCLRLSA-N Marvin 26.1 7 2026-09-18 +C08046 SMILE [O-]S([O-])(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O15S 2 Marvin 26.1 7 2026-09-18 +C08046 InChI InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1 C18H40N4O15S 2 Marvin 26.1 7 2026-09-18 +C08046 InChIKey OOYGSFOGFJDDHP-KMCOLRRFSA-P Marvin 26.1 7 2026-09-18 +C08050 SMILE Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1 C9H9N4O2S2 -1 Marvin 26.1 7 2026-09-18 +C08050 InChI InChI=1S/C9H9N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3/q-1 C9H9N4O2S2 -1 Marvin 26.1 7 2026-09-18 +C08050 InChIKey IQWXRHQBRWRAEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08051 SMILE [Na+].CC([O-])=NS(=O)(=O)c1ccc(N)cc1 C8H9N2NaO3S 0 Marvin 26.1 7 2026-09-18 +C08051 InChI InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1 C8H9N2NaO3S 0 Marvin 26.1 7 2026-09-18 +C08051 InChIKey PQMSFAORUFMASU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08052 SMILE CCN1N=C(C([O-])=O)C(=O)c2cc3OCOc3cc12 C12H9N2O5 -1 Marvin 26.1 7 2026-09-18 +C08052 InChI InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/p-1 C12H9N2O5 -1 Marvin 26.1 7 2026-09-18 +C08052 InChIKey VDUWPHTZYNWKRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08053 SMILE [Cl-].CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c12 C17H19ClF2N3O3 -1 Marvin 26.1 7 2026-09-18 +C08053 InChI InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H/p-1 C17H19ClF2N3O3 -1 Marvin 26.1 7 2026-09-18 +C08053 InChIKey KXEBLAPZMOQCKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08054 SMILE [Cl-].COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C21H24ClFN3O4 -1 Marvin 26.1 7 2026-09-18 +C08054 InChI InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/p-1 C21H24ClFN3O4 -1 Marvin 26.1 7 2026-09-18 +C08054 InChIKey IDIIJJHBXUESQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08055 SMILE [Na+].Nc1ccc(C([O-])=O)c(O)c1 C7H6NNaO3 0 Marvin 26.1 7 2026-09-18 +C08055 InChI InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1 C7H6NNaO3 0 Marvin 26.1 7 2026-09-18 +C08055 InChIKey FVVDKUPCWXUVNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08057 SMILE [NH3+][C@@H]1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +C08057 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +C08057 InChIKey DYDCUQKUCUHJBH-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +C08059 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CC[NH+](CC4)C4CCCC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C47H64N4O12 0 Marvin 26.1 7 2026-09-18 +C08059 InChI InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 C47H64N4O12 0 Marvin 26.1 7 2026-09-18 +C08059 InChIKey WDZCUPBHRAEYDL-GZAUEHORSA-N Marvin 26.1 7 2026-09-18 +C08060 SMILE c1ccc2c(c1)[nH]c1ccccc21 C12H9N 0 Marvin 26.1 7 2026-09-18 +C08060 InChI InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H C12H9N 0 Marvin 26.1 7 2026-09-18 +C08060 InChIKey UJOBWOGCFQCDNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08061 SMILE Nc1ccccc1-c1cccc(O)c1O C12H11NO2 0 Marvin 26.1 7 2026-09-18 +C08061 InChI InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 C12H11NO2 0 Marvin 26.1 7 2026-09-18 +C08061 InChIKey WPDDFIBFWKUENN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08062 SMILE Nc1ccccc1C(=O)\C=C/C=C(/O)C([O-])=O C12H10NO4 -1 Marvin 26.1 7 2026-09-18 +C08062 InChI InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3-,11-7+ C12H10NO4 -1 Marvin 26.1 7 2026-09-18 +C08062 InChIKey AFPIGEHQFVBSJA-TZFLZTJBSA-M Marvin 26.1 7 2026-09-18 +C08063 SMILE O=C1CCC(=O)CC1 C6H8O2 0 Marvin 26.1 7 2026-09-18 +C08063 InChI InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 C6H8O2 0 Marvin 26.1 7 2026-09-18 +C08063 InChIKey DCZFGQYXRKMVFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08064 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-18 +C08064 InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-18 +C08064 InChIKey HGUVPEBGCAVWID-KETMJRJWSA-M Marvin 26.1 7 2026-09-18 +C08065 SMILE Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1 C19H18Cl3N2S 1 Marvin 26.1 7 2026-09-18 +C08065 InChI InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1 C19H18Cl3N2S 1 Marvin 26.1 7 2026-09-18 +C08065 InChIKey SWLMUYACZKCSHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08066 SMILE [O-][N+]([O-])=O.Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1 C19H18Cl3N3O3S 0 Marvin 26.1 7 2026-09-18 +C08066 InChI InChI=1S/C19H17Cl3N2S.NO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;/q;-1/p+1 C19H18Cl3N3O3S 0 Marvin 26.1 7 2026-09-18 +C08066 InChIKey USRJXFMVWJSSBF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08067 SMILE C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12 C23H28N 1 Marvin 26.1 7 2026-09-18 +C08067 InChI InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3/p+1 C23H28N 1 Marvin 26.1 7 2026-09-18 +C08067 InChIKey ABJKWBDEJIDSJZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08068 SMILE Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N2O 1 Marvin 26.1 7 2026-09-18 +C08068 InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1 C18H16Cl3N2O 1 Marvin 26.1 7 2026-09-18 +C08068 InChIKey LEZWWPYKPKIXLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08069 SMILE [O-][N+]([O-])=O.Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N3O4 0 Marvin 26.1 7 2026-09-18 +C08069 InChI InChI=1S/C18H15Cl3N2O.NO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;/q;-1/p+1 C18H16Cl3N3O4 0 Marvin 26.1 7 2026-09-18 +C08069 InChIKey OKHLIYJAUVITMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08070 SMILE [O-][N+]([O-])=O.Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H15Cl4N3O4 0 Marvin 26.1 7 2026-09-18 +C08070 InChI InChI=1S/C18H14Cl4N2O.NO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;/q;-1/p+1 C18H15Cl4N3O4 0 Marvin 26.1 7 2026-09-18 +C08070 InChIKey WTYHETMSCLHETQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08071 SMILE C[NH+](C\C=C\c1ccccc1)Cc1cccc2ccccc12 C21H22N 1 Marvin 26.1 7 2026-09-18 +C08071 InChI InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/b11-8+ C21H22N 1 Marvin 26.1 7 2026-09-18 +C08071 InChIKey OZGNYLLQHRPOBR-DHZHZOJOSA-O Marvin 26.1 7 2026-09-18 +C08072 SMILE [Cl-].C[NH+](C\C=C\c1ccccc1)Cc1cccc2ccccc12 C21H22ClN 0 Marvin 26.1 7 2026-09-18 +C08072 InChI InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+; C21H22ClN 0 Marvin 26.1 7 2026-09-18 +C08072 InChIKey OLUNPKFOFGZHRT-YGCVIUNWSA-N Marvin 26.1 7 2026-09-18 +C08073 SMILE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C33H47NO13 0 Marvin 26.1 7 2026-09-18 +C08073 InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C33H47NO13 0 Marvin 26.1 7 2026-09-18 +C08073 InChIKey NCXMLFZGDNKEPB-BQGNJOPGSA-N Marvin 26.1 7 2026-09-18 +C08074 SMILE Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H14Cl4N3O 1 Marvin 26.1 7 2026-09-18 +C08074 InChI InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/p+1/b24-18+ C18H14Cl4N3O 1 Marvin 26.1 7 2026-09-18 +C08074 InChIKey QRJJEGAJXVEBNE-HKOYGPOVSA-O Marvin 26.1 7 2026-09-18 +C08075 SMILE [O-][N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H14Cl4N4O4 0 Marvin 26.1 7 2026-09-18 +C08075 InChI InChI=1S/C18H13Cl4N3O.NO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;/q;-1/p+1/b24-18+; C18H14Cl4N4O4 0 Marvin 26.1 7 2026-09-18 +C08075 InChIKey UXNNFNBWDNTYDI-NDUABGMUSA-O Marvin 26.1 7 2026-09-18 +C08076 SMILE Clc1ccc(CSC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N2S 1 Marvin 26.1 7 2026-09-18 +C08076 InChI InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1 C18H16Cl3N2S 1 Marvin 26.1 7 2026-09-18 +C08076 InChIKey AFNXATANNDIXLG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08079 SMILE C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 C21H26N 1 Marvin 26.1 7 2026-09-18 +C08079 InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C21H26N 1 Marvin 26.1 7 2026-09-18 +C08079 InChIKey DOMXUEMWDBAQBQ-WEVVVXLNSA-O Marvin 26.1 7 2026-09-18 +C08080 SMILE CC(C)[NH+]1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 C26H32Cl2N5O3 1 Marvin 26.1 7 2026-09-18 +C08080 InChI InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/p+1/t23-,26-/m0/s1 C26H32Cl2N5O3 1 Marvin 26.1 7 2026-09-18 +C08080 InChIKey BLSQLHNBWJLIBQ-OZXSUGGESA-O Marvin 26.1 7 2026-09-18 +C08082 SMILE Clc1sccc1COC(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl C16H14Cl3N2OS 1 Marvin 26.1 7 2026-09-18 +C08082 InChI InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/p+1 C16H14Cl3N2OS 1 Marvin 26.1 7 2026-09-18 +C08082 InChIKey QXHHHPZILQDDPS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08086 SMILE CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 C25H34N3O6S -1 Marvin 26.1 7 2026-09-18 +C08086 InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/p-1/t21-,23-,24+/m0/s1 C25H34N3O6S -1 Marvin 26.1 7 2026-09-18 +C08086 InChIKey YMARZQAQMVYCKC-OEMFJLHTSA-M Marvin 26.1 7 2026-09-18 +C08087 SMILE CS([O-])(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 C23H31N6O6S2 -1 Marvin 26.1 7 2026-09-18 +C08087 InChI InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)/p-1 C23H31N6O6S2 -1 Marvin 26.1 7 2026-09-18 +C08087 InChIKey MEPNHSOMXMALDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08088 SMILE [O-]C1=[NH+]c2ccc(Cl)cc2[C@@](O1)(C#CC1CC1)C(F)(F)F C14H9ClF3NO2 0 Marvin 26.1 7 2026-09-18 +C08088 InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 C14H9ClF3NO2 0 Marvin 26.1 7 2026-09-18 +C08088 InChIKey XPOQHMRABVBWPR-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C08089 SMILE [O-]S([O-])(=O)=O.CC(C)(C)N=C([O-])[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H]1[C@H](O)Cc2ccccc12 C36H45N5O8S -4 Marvin 26.1 7 2026-09-18 +C08089 InChI InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/p-4/t28-,29+,31+,32-,33+;/m1./s1 C36H45N5O8S -4 Marvin 26.1 7 2026-09-18 +C08089 InChIKey NUBQKPWHXMGDLP-BDEHJDMKSA-J Marvin 26.1 7 2026-09-18 +C08090 SMILE C\C=C(\C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1 C18H18O2 0 Marvin 26.1 7 2026-09-18 +C08090 InChI InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ C18H18O2 0 Marvin 26.1 7 2026-09-18 +C08090 InChIKey NFDFQCUYFHCNBW-SCGPFSFSSA-N Marvin 26.1 7 2026-09-18 +C08091 SMILE CS([O-])(=O)=O.Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C([O-])=NC(C)(C)C C33H48N3O7S2 -1 Marvin 26.1 7 2026-09-18 +C08091 InChI InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/p-1/t22-,23+,26-,27-,29+;/m0./s1 C33H48N3O7S2 -1 Marvin 26.1 7 2026-09-18 +C08091 InChIKey NQHXCOAXSHGTIA-SKXNDZRYSA-M Marvin 26.1 7 2026-09-18 +C08092 SMILE CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)[O-])[C@@H]([NH3+])C1 C16H28N2O4 0 Marvin 26.1 7 2026-09-18 +C08092 InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 C16H28N2O4 0 Marvin 26.1 7 2026-09-18 +C08092 InChIKey VSZGPKBBMSAYNT-RRFJBIMHSA-N Marvin 26.1 7 2026-09-18 +C08093 SMILE OP([O-])([O-])=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)[O-])[C@@H]([NH3+])C1 C16H29N2O8P -2 Marvin 26.1 7 2026-09-18 +C08093 InChI InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/p-2/t13-,14+,15+;/m0./s1 C16H29N2O8P -2 Marvin 26.1 7 2026-09-18 +C08093 InChIKey PGZUMBJQJWIWGJ-ONAKXNSWSA-L Marvin 26.1 7 2026-09-18 +C08094 SMILE [Cl-].CC([NH3+])C12CC3CC(CC(C3)C1)C2 C12H22ClN 0 Marvin 26.1 7 2026-09-18 +C08094 InChI InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H C12H22ClN 0 Marvin 26.1 7 2026-09-18 +C08094 InChIKey OZBDFBJXRJWNAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08095 SMILE CC([O-])=N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C12H19N4O7 -1 Marvin 26.1 7 2026-09-18 +C08095 InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/p-1/t5-,6+,8+,9+,10+/m0/s1 C12H19N4O7 -1 Marvin 26.1 7 2026-09-18 +C08095 InChIKey ARAIBEBZBOPLMB-UFGQHTETSA-M Marvin 26.1 7 2026-09-18 +C08098 SMILE [Na+].Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8NaO4S3 -1 Marvin 26.1 7 2026-09-18 +C08098 InChI InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-2/t9-,12-;/m1./s1 C14H12N8NaO4S3 -1 Marvin 26.1 7 2026-09-18 +C08098 InChIKey FLKYBGKDCCEQQM-WYUVZMMLSA-L Marvin 26.1 7 2026-09-18 +C08099 SMILE O.CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C08099 InChI InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/p-1/t10-,11-,15-;/m1./s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C08099 InChIKey AVGYWQBCYZHHPN-CYJZLJNKSA-M Marvin 26.1 7 2026-09-18 +C08100 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2NaO6S2 -1 Marvin 26.1 7 2026-09-18 +C08100 InChI InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-2/t12-,15-;/m1./s1 C16H14N2NaO6S2 -1 Marvin 26.1 7 2026-09-18 +C08100 InChIKey VUFGUVLLDPOSBC-XRZFDKQNSA-L Marvin 26.1 7 2026-09-18 +C08101 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3NaO6S2 -1 Marvin 26.1 7 2026-09-18 +C08101 InChI InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-2/t13-,16-;/m1./s1 C17H15N3NaO6S2 -1 Marvin 26.1 7 2026-09-18 +C08101 InChIKey VGEOUKPOQQEQSX-OALZAMAHSA-L Marvin 26.1 7 2026-09-18 +C08102 SMILE [Na+].Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](OC=O)c1ccccc1)C2=O)C([O-])=O C19H16N6NaO6S2 -1 Marvin 26.1 7 2026-09-18 +C08102 InChI InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-2/t12-,14-,17-;/m1./s1 C19H16N6NaO6S2 -1 Marvin 26.1 7 2026-09-18 +C08102 InChIKey ICZOIXFFVKYXOM-YCLOEFEOSA-L Marvin 26.1 7 2026-09-18 +C08103 SMILE CO[C@]1(N=C([O-])CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C15H15N7O5S3 -2 Marvin 26.1 7 2026-09-18 +C08103 InChI InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-2/t13-,15+/m1/s1 C15H15N7O5S3 -2 Marvin 26.1 7 2026-09-18 +C08103 InChIKey SNBUBQHDYVFSQF-HIFRSBDPSA-L Marvin 26.1 7 2026-09-18 +C08104 SMILE [Na+].CO[C@]1(N=C([O-])CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C15H15N7NaO5S3 -1 Marvin 26.1 7 2026-09-18 +C08104 InChI InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-2/t13-,15+;/m1./s1 C15H15N7NaO5S3 -1 Marvin 26.1 7 2026-09-18 +C08104 InChIKey BITQGIOJQWZUPL-PBCQUBLHSA-L Marvin 26.1 7 2026-09-18 +C08105 SMILE [Na+].[Na+].O[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N2C1=O)C([O-])=O)c1ccccc1 C18H15N6Na2O8S3 -1 Marvin 26.1 7 2026-09-18 +C08105 InChI InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-3/t11-,13-,16-;;/m1../s1 C18H15N6Na2O8S3 -1 Marvin 26.1 7 2026-09-18 +C08105 InChIKey NAXFZVGOZUWLEP-RFXDPDBWSA-K Marvin 26.1 7 2026-09-18 +C08106 SMILE [Na+].CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3NaO7S2 -2 Marvin 26.1 7 2026-09-18 +C08106 InChI InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-3/t14-,16+;/m1./s1 C16H14N3NaO7S2 -2 Marvin 26.1 7 2026-09-18 +C08106 InChIKey GNWUOVJNSFPWDD-XMZRARIVSA-K Marvin 26.1 7 2026-09-18 +C08107 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C(=O)OC(C)OC(C)=O)\c1ccco1 C20H20N4O10S -2 Marvin 26.1 7 2026-09-18 +C08107 InChI InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/p-2/b23-13-/t10?,14-,18-/m1/s1 C20H20N4O10S -2 Marvin 26.1 7 2026-09-18 +C08107 InChIKey KEJCWVGMRLCZQQ-YJBYXUATSA-L Marvin 26.1 7 2026-09-18 +C08108 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4NaO8S -2 Marvin 26.1 7 2026-09-18 +C08108 InChI InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-3/b19-9-;/t10-,14-;/m1./s1 C16H13N4NaO8S -2 Marvin 26.1 7 2026-09-18 +C08108 InChIKey URDOHUPGIOGTKV-JTBFTWTJSA-K Marvin 26.1 7 2026-09-18 +C08109 SMILE O.[NH3+][C@@H](C([O-])=N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C16H17ClN3O5 -1 Marvin 26.1 7 2026-09-18 +C08109 InChI InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/p-1/t10-,11-,12+;/m1./s1 C16H17ClN3O5 -1 Marvin 26.1 7 2026-09-18 +C08109 InChIKey GPYKKBAAPVOCIW-HSASPSRMSA-M Marvin 26.1 7 2026-09-18 +C08110 SMILE O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C14H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 +C08110 InChI InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/p-1/b18-7-/t8-,12-/m1/s1 C14H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 +C08110 InChIKey RTXOFQZKPXMALH-GHXIOONMSA-M Marvin 26.1 7 2026-09-18 +C08111 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 +C08111 InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 +C08111 InChIKey HVFLCNVBZFFHBT-ZKDACBOMSA-N Marvin 26.1 7 2026-09-18 +C08112 SMILE [Na+].CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O C25H24N9NaO8S2 -2 Marvin 26.1 7 2026-09-18 +C08112 InChI InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-3/t15-,16-,22-;/m1./s1 C25H24N9NaO8S2 -2 Marvin 26.1 7 2026-09-18 +C08112 InChIKey NCFTXMQPRQZFMZ-WERGMSTESA-K Marvin 26.1 7 2026-09-18 +C08113 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H16N5NaO7S2 0 Marvin 26.1 7 2026-09-18 +C08113 InChI InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1 C16H16N5NaO7S2 0 Marvin 26.1 7 2026-09-18 +C08113 InChIKey AZZMGZXNTDTSME-JUZDKLSSSA-M Marvin 26.1 7 2026-09-18 +C08114 SMILE COCC1=C(N2[C@H](SC1)[C@H](\N=C(/[O-])\C(=N/OC)\C1=CSC(=[NH2+])N1)C2=O)C([O-])=O C15H16N5O6S2 -1 Marvin 26.1 7 2026-09-18 +C08114 InChI InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/p-1/b19-8-/t9-,13-/m1/s1 C15H16N5O6S2 -1 Marvin 26.1 7 2026-09-18 +C08114 InChIKey WYUSVOMTXWRGEK-HBWVYFAYSA-M Marvin 26.1 7 2026-09-18 +C08115 SMILE COCC1=C(N2[C@H](SC1)[C@H](\N=C(/[O-])\C(=N/OC)\C1=CSC(=[NH2+])N1)C2=O)C(=O)OC(C)OC(=O)OC(C)C C21H27N5O9S2 0 Marvin 26.1 7 2026-09-18 +C08115 InChI InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 C21H27N5O9S2 0 Marvin 26.1 7 2026-09-18 +C08115 InChIKey LTINZAODLRIQIX-FBXRGJNPSA-N Marvin 26.1 7 2026-09-18 +C08117 SMILE [O-]C(=O)C\C=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C15H12N4O6S2 -2 Marvin 26.1 7 2026-09-18 +C08117 InChI InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/p-2/b6-1-/t10-,13-/m1/s1 C15H12N4O6S2 -2 Marvin 26.1 7 2026-09-18 +C08117 InChIKey UNJFKXSSGBWRBZ-BJCIPQKHSA-L Marvin 26.1 7 2026-09-18 +C08118 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C13H12N5NaO5S2 0 Marvin 26.1 7 2026-09-18 +C08118 InChI InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1 C13H12N5NaO5S2 0 Marvin 26.1 7 2026-09-18 +C08118 InChIKey ADLFUPFRVXCDMO-LIGXYSTNSA-M Marvin 26.1 7 2026-09-18 +C08122 SMILE CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C21H27N3O7S 0 Marvin 26.1 7 2026-09-18 +C08122 InChI InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 C21H27N3O7S 0 Marvin 26.1 7 2026-09-18 +C08122 InChIKey PFOLLRNADZZWEX-FFGRCDKISA-N Marvin 26.1 7 2026-09-18 +C08123 SMILE [Cl-].CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C21H27ClN3O7S -1 Marvin 26.1 7 2026-09-18 +C08123 InChI InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/p-1/t11?,13-,14-,15+,18-;/m1./s1 C21H27ClN3O7S -1 Marvin 26.1 7 2026-09-18 +C08123 InChIKey IWVTXAGTHUECPN-ANBBSHPLSA-M Marvin 26.1 7 2026-09-18 +C08124 SMILE [Na+].CCOc1ccc2ccccc2c1C(O)=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C21H21N2NaO5S 0 Marvin 26.1 7 2026-09-18 +C08124 InChI InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1 C21H21N2NaO5S 0 Marvin 26.1 7 2026-09-18 +C08124 InChIKey AYAPZOUDXCDGIF-FRFVDRIFSA-M Marvin 26.1 7 2026-09-18 +C08126 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])COc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C08126 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C08126 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +C08127 SMILE C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C08127 InChI InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C08127 InChIKey BPKAHTKRCLCHEA-UBFJEZKGSA-N Marvin 26.1 7 2026-09-18 +C08129 SMILE [Ca++].OC([O-])=O CHCaO3 1 Marvin 26.1 7 2026-09-18 +C08129 InChI InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1 CHCaO3 1 Marvin 26.1 7 2026-09-18 +C08129 InChIKey VTYYLEPIZMXCLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08130 SMILE [Cl-].[Cl-].[Ca++] CaCl2 0 Marvin 26.1 7 2026-09-18 +C08130 InChI InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2 CaCl2 0 Marvin 26.1 7 2026-09-18 +C08130 InChIKey UXVMQQNJUSDDNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C08133 SMILE [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C12H22CaO14 0 Marvin 26.1 7 2026-09-18 +C08133 InChI InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C12H22CaO14 0 Marvin 26.1 7 2026-09-18 +C08133 InChIKey NEEHYRZPVYRGPP-IYEMJOQQSA-L Marvin 26.1 7 2026-09-18 +C08136 SMILE [Ca++].[Ca++].[Ca++].OP([O-])([O-])=O.OP([O-])([O-])=O Ca3H2O8P2 2 Marvin 26.1 7 2026-09-18 +C08136 InChI InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-4 Ca3H2O8P2 2 Marvin 26.1 7 2026-09-18 +C08136 InChIKey QORWJWZARLRLPR-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C08141 SMILE OP([O-])(=O)C(Sc1ccc(Cl)cc1)P(O)([O-])=O C7H7ClO6P2S -2 Marvin 26.1 7 2026-09-18 +C08141 InChI InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/p-2 C7H7ClO6P2S -2 Marvin 26.1 7 2026-09-18 +C08141 InChIKey DKJJVAGXPKPDRL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C08142 SMILE [F-].[Na+] FNa 0 Marvin 26.1 7 2026-09-18 +C08142 InChI InChI=1S/FH.Na/h1H;/q;+1/p-1 FNa 0 Marvin 26.1 7 2026-09-18 +C08142 InChIKey PUZPDOWCWNUUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08145 SMILE CC\C(=C(\CC)c1ccc(OP([O-])([O-])=O)cc1)c1ccc(OP(O)([O-])=O)cc1 C18H19O8P2 -3 Marvin 26.1 7 2026-09-18 +C08145 InChI InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/p-3/b18-17+ C18H19O8P2 -3 Marvin 26.1 7 2026-09-18 +C08145 InChIKey NLORYLAYLIXTID-ISLYRVAYSA-K Marvin 26.1 7 2026-09-18 +C08146 SMILE CC([O-])=NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 C16H19FN3O4 -1 Marvin 26.1 7 2026-09-18 +C08146 InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/p-1/t13-/m0/s1 C16H19FN3O4 -1 Marvin 26.1 7 2026-09-18 +C08146 InChIKey TYZROVQLWOKYKF-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +C08148 SMILE CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C27H40O4 0 Marvin 26.1 7 2026-09-18 +C08148 InChI InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 C27H40O4 0 Marvin 26.1 7 2026-09-18 +C08148 InChIKey DOMWKUIIPQCAJU-LJHIYBGHSA-N Marvin 26.1 7 2026-09-18 +C08149 SMILE CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C21H28O2 0 Marvin 26.1 7 2026-09-18 +C08149 InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +C08149 InChIKey WWYNJERNGUHSAO-XUDSTZEESA-N Marvin 26.1 7 2026-09-18 +C08150 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 C24H34O4 0 Marvin 26.1 7 2026-09-18 +C08150 InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 C24H34O4 0 Marvin 26.1 7 2026-09-18 +C08150 InChIKey PSGAAPLEWMOORI-PEINSRQWSA-N Marvin 26.1 7 2026-09-18 +C08151 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C24H32O4 0 Marvin 26.1 7 2026-09-18 +C08151 InChI InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 C24H32O4 0 Marvin 26.1 7 2026-09-18 +C08151 InChIKey RQZAXGRLVPAYTJ-GQFGMJRRSA-N Marvin 26.1 7 2026-09-18 +C08152 SMILE CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C C22H28O3 0 Marvin 26.1 7 2026-09-18 +C08152 InChI InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 C22H28O3 0 Marvin 26.1 7 2026-09-18 +C08152 InChIKey IMONTRJLAWHYGT-ZCPXKWAGSA-N Marvin 26.1 7 2026-09-18 +C08153 SMILE CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C21H28O2 0 Marvin 26.1 7 2026-09-18 +C08153 InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +C08153 InChIKey WWYNJERNGUHSAO-XUDSTZEESA-N Marvin 26.1 7 2026-09-18 +C08154 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C C28H44O3 0 Marvin 26.1 7 2026-09-18 +C08154 InChI InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1 C28H44O3 0 Marvin 26.1 7 2026-09-18 +C08154 InChIKey JKWKMORAXJQQSR-MOPIKTETSA-N Marvin 26.1 7 2026-09-18 +C08155 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 C27H34O3 0 Marvin 26.1 7 2026-09-18 +C08155 InChI InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1 C27H34O3 0 Marvin 26.1 7 2026-09-18 +C08155 InChIKey UBWXUGDQUBIEIZ-QNTYDACNSA-N Marvin 26.1 7 2026-09-18 +C08156 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 C27H40O3 0 Marvin 26.1 7 2026-09-18 +C08156 InChI InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1 C27H40O3 0 Marvin 26.1 7 2026-09-18 +C08156 InChIKey HPFVBGJFAYZEBE-ZLQWOROUSA-N Marvin 26.1 7 2026-09-18 +C08157 SMILE CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C26H40O3 0 Marvin 26.1 7 2026-09-18 +C08157 InChI InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 C26H40O3 0 Marvin 26.1 7 2026-09-18 +C08157 InChIKey VOCBWIIFXDYGNZ-IXKNJLPQSA-N Marvin 26.1 7 2026-09-18 +C08158 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H32O3 0 Marvin 26.1 7 2026-09-18 +C08158 InChI InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-18 +C08158 InChIKey PDMMFKSKQVNJMI-BLQWBTBKSA-N Marvin 26.1 7 2026-09-18 +C08159 SMILE CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N C17H19N5 0 Marvin 26.1 7 2026-09-18 +C08159 InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 C17H19N5 0 Marvin 26.1 7 2026-09-18 +C08159 InChIKey YBBLVLTVTVSKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08160 SMILE CC(O)(CS(=O)(=O)c1ccc(F)cc1)C([O-])=[NH+]c1ccc(C#N)c(c1)C(F)(F)F C18H14F4N2O4S 0 Marvin 26.1 7 2026-09-18 +C08160 InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 C18H14F4N2O4S 0 Marvin 26.1 7 2026-09-18 +C08160 InChIKey LKJPYSCBVHEWIU-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +C08161 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC[NH+](CC)CCOc1ccc(cc1)C(=C(/Cl)c1ccccc1)\c1ccccc1 C32H34ClNO8 -2 Marvin 26.1 7 2026-09-18 +C08161 InChI InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/b26-25-; C32H34ClNO8 -2 Marvin 26.1 7 2026-09-18 +C08161 InChIKey PYTMYKVIJXPNBD-OQKDUQJOSA-L Marvin 26.1 7 2026-09-18 +C08162 SMILE C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C20H24O2 0 Marvin 26.1 7 2026-09-18 +C08162 InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 C20H24O2 0 Marvin 26.1 7 2026-09-18 +C08162 InChIKey BFYIZQONLCFLEV-DAELLWKTSA-N Marvin 26.1 7 2026-09-18 +C08163 SMILE N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1 C17H11N5 0 Marvin 26.1 7 2026-09-18 +C08163 InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H C17H11N5 0 Marvin 26.1 7 2026-09-18 +C08163 InChIKey HPJKCIUCZWXJDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08164 SMILE CC1(C)N=C([O-])N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C12H9F3N3O4 -1 Marvin 26.1 7 2026-09-18 +C08164 InChI InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/p-1 C12H9F3N3O4 -1 Marvin 26.1 7 2026-09-18 +C08164 InChIKey XWXYUMMDTVBTOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08166 SMILE C[NH+](C)CCOc1ccc(cc1)C(=C(\CCCl)c1ccccc1)\c1ccccc1 C26H29ClNO 1 Marvin 26.1 7 2026-09-18 +C08166 InChI InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/b26-25- C26H29ClNO 1 Marvin 26.1 7 2026-09-18 +C08166 InChIKey XFCLJVABOIYOMF-QPLCGJKRSA-O Marvin 26.1 7 2026-09-18 +C08169 SMILE CN1C(C([O-])=[NH+]c2ncc(C)s2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 +C08169 InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 +C08169 InChIKey ZRVUJXDFFKFLMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08171 SMILE [Na+].[O-]C(=O)c1ccccc1[S-] C7H4NaO2S -1 Marvin 26.1 7 2026-09-18 +C08171 InChI InChI=1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-2 C7H4NaO2S -1 Marvin 26.1 7 2026-09-18 +C08171 InChIKey HBAIZOJDXAXWHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C08173 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C23H30O6 0 Marvin 26.1 7 2026-09-18 +C08173 InChI InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 +C08173 InChIKey ITRJWOMZKQRYTA-RFZYENFJSA-N Marvin 26.1 7 2026-09-18 +C08174 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C08174 InChI InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C08174 InChIKey AKUJBENLRBOFTD-RPRRAYFGSA-N Marvin 26.1 7 2026-09-18 +C08175 SMILE [Na+].[Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP([O-])([O-])=O C22H28FNa2O8P 0 Marvin 26.1 7 2026-09-18 +C08175 InChI InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1 C22H28FNa2O8P 0 Marvin 26.1 7 2026-09-18 +C08175 InChIKey PLCQGRYPOISRTQ-FCJDYXGNSA-L Marvin 26.1 7 2026-09-18 +C08176 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 C29H42O6 0 Marvin 26.1 7 2026-09-18 +C08176 InChI InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 C29H42O6 0 Marvin 26.1 7 2026-09-18 +C08176 InChIKey DLVOSEUFIRPIRM-KAQKJVHQSA-N Marvin 26.1 7 2026-09-18 +C08178 SMILE [Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H33NaO8 0 Marvin 26.1 7 2026-09-18 +C08178 InChI InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1 C25H33NaO8 0 Marvin 26.1 7 2026-09-18 +C08178 InChIKey HHZQLQREDATOBM-CODXZCKSSA-M Marvin 26.1 7 2026-09-18 +C08179 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 C24H32O6 0 Marvin 26.1 7 2026-09-18 +C08179 InChI InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C24H32O6 0 Marvin 26.1 7 2026-09-18 +C08179 InChIKey PLBHSZGDDKCEHR-LFYFAGGJSA-N Marvin 26.1 7 2026-09-18 +C08180 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H30O6 0 Marvin 26.1 7 2026-09-18 +C08180 InChI InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 +C08180 InChIKey LRJOMUJRLNCICJ-JZYPGELDSA-N Marvin 26.1 7 2026-09-18 +C08182 SMILE CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C27H38O6 0 Marvin 26.1 7 2026-09-18 +C08182 InChI InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 C27H38O6 0 Marvin 26.1 7 2026-09-18 +C08182 InChIKey HUMXXHTVHHLNRO-KAJVQRHHSA-N Marvin 26.1 7 2026-09-18 +C08183 SMILE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C08183 InChI InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C08183 InChIKey YNDXUCZADRHECN-JNQJZLCISA-N Marvin 26.1 7 2026-09-18 +C08184 SMILE CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(C)=O C25H31FO8 0 Marvin 26.1 7 2026-09-18 +C08184 InChI InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 C25H31FO8 0 Marvin 26.1 7 2026-09-18 +C08184 InChIKey XGMPVBXKDAHORN-RBWIMXSLSA-N Marvin 26.1 7 2026-09-18 +C08185 SMILE CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C C30H41FO7 0 Marvin 26.1 7 2026-09-18 +C08185 InChI InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 C30H41FO7 0 Marvin 26.1 7 2026-09-18 +C08185 InChIKey TZIZWYVVGLXXFV-FLRHRWPCSA-N Marvin 26.1 7 2026-09-18 +C08186 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C23H31FO6 0 Marvin 26.1 7 2026-09-18 +C08186 InChI InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C23H31FO6 0 Marvin 26.1 7 2026-09-18 +C08186 InChIKey SYWHXTATXSMDSB-GSLJADNHSA-N Marvin 26.1 7 2026-09-18 +C08187 SMILE CC[NH+]=C([O-])N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](CC=C)C1 C26H39N5O2 2 Marvin 26.1 7 2026-09-18 +C08187 InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23-/m1/s1 C26H39N5O2 2 Marvin 26.1 7 2026-09-18 +C08187 InChIKey KORNTPPJEAJQIU-KJXAQDMKSA-P Marvin 26.1 7 2026-09-18 +C08192 SMILE CCC(C)C(N=C([O-])C(C)N=C([O-])C(CC(O)=O)N=C([O-])C(C)N=C([O-])C([NH3+])Cc1ccc(O)cc1)C([O-])=NC(Cc1ccccc1)C([O-])=NC(C(C)O)C([O-])=NC(CC([O-])=N)C([O-])=NC(CO)C(O)=NC(Cc1ccc(O)cc1)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NCC([O-])=NC(CCC([O-])=N)C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(C)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=O)C([O-])=NC(C(C)CC)C([O-])=NC(CCSC)C([O-])=NC(CO)C([O-])=NC(CCCNC(N)=[NH2+])C(O)=N C149H221N44O42S -25 Marvin 26.1 7 2026-09-18 +C08192 InChI InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/p-25 C149H221N44O42S -25 Marvin 26.1 7 2026-09-18 +C08192 InChIKey WGWPRVFKDLAUQJ-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +C08193 SMILE [Au+].OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O C6H12AuO5S 1 Marvin 26.1 7 2026-09-18 +C08193 InChI InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/t2-,3-,4+,5-,6-;/m1./s1 C6H12AuO5S 1 Marvin 26.1 7 2026-09-18 +C08193 InChIKey XHVAWZZCDCWGBK-WYRLRVFGSA-N Marvin 26.1 7 2026-09-18 +C08195 SMILE C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1 C12H17ClNO3 1 Marvin 26.1 7 2026-09-18 +C08195 InChI InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1 C12H17ClNO3 1 Marvin 26.1 7 2026-09-18 +C08195 InChIKey XZTYGFHCIAKPGJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08197 SMILE [Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C C12H19BrN2O2 0 Marvin 26.1 7 2026-09-18 +C08197 InChI InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1 C12H19BrN2O2 0 Marvin 26.1 7 2026-09-18 +C08197 InChIKey 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InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +C08289 InChIKey AZSWUZQIIMMKOZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C08290 SMILE [NH3+][C@@H](CC1=NC(=[NH2+])NC=C1)C([O-])=O C7H11N4O2 1 Marvin 26.1 7 2026-09-18 +C08290 InChI InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/p+1/t5-/m0/s1 C7H11N4O2 1 Marvin 26.1 7 2026-09-18 +C08290 InChIKey LIRGSTWGMWYHBN-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +C08291 SMILE C[NH2+]C[C@H](N)C([O-])=O C4H10N2O2 0 Marvin 26.1 7 2026-09-18 +C08291 InChI InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H10N2O2 0 Marvin 26.1 7 2026-09-18 +C08291 InChIKey UJVHVMNGOZXSOZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +C08292 SMILE [NH3+]C(C1CC1=C)C([O-])=O C6H9NO2 0 Marvin 26.1 7 2026-09-18 +C08292 InChI InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-18 +C08292 InChIKey MPIZVHPMGFWKMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08294 SMILE [NH3+][C@@H](CCOC(=O)C([O-])=O)C([O-])=O C6H8NO6 -1 Marvin 26.1 7 2026-09-18 +C08294 InChI InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C6H8NO6 -1 Marvin 26.1 7 2026-09-18 +C08294 InChIKey VKKDEHWBBKSWQQ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C08295 SMILE C\C=C\S(=O)C[C@H]([NH3+])C([O-])=O C6H11NO3S 0 Marvin 26.1 7 2026-09-18 +C08295 InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C6H11NO3S 0 Marvin 26.1 7 2026-09-18 +C08295 InChIKey OKYHUOHBRKWCQJ-FTJYXMLISA-N Marvin 26.1 7 2026-09-18 +C08296 SMILE [NH3+][C@@H](CN1OC(=O)N=C1[O-])C([O-])=O C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 +C08296 InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/p-1/t2-/m0/s1 C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 +C08296 InChIKey ASNFTDCKZKHJSW-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C08298 SMILE [NH3+][C@@H]([C@@H]1CC([O-])=NO1)C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C08298 InChI InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C08298 InChIKey NTHMUJMQOXQYBR-OKKQSCSOSA-M Marvin 26.1 7 2026-09-18 +C08299 SMILE C[NH+](C)CCc1c[nH]c2ccc(O)cc12 C12H17N2O 1 Marvin 26.1 7 2026-09-18 +C08299 InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-18 +C08299 InChIKey VTTONGPRPXSUTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08300 SMILE C[C@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C08300 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C08300 InChIKey DLNKOYKMWOXYQA-IONNQARKSA-O Marvin 26.1 7 2026-09-18 +C08301 SMILE C[C@H]([NH3+])C(=O)c1ccccc1 C9H12NO 1 Marvin 26.1 7 2026-09-18 +C08301 InChI InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1 C9H12NO 1 Marvin 26.1 7 2026-09-18 +C08301 InChIKey PUAQLLVFLMYYJJ-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 +C08302 SMILE C[NH+](C)CCc1c[nH]c2ccccc12 C12H17N2 1 Marvin 26.1 7 2026-09-18 +C08302 InChI InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1 C12H17N2 1 Marvin 26.1 7 2026-09-18 +C08302 InChIKey DMULVCHRPCFFGV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08303 SMILE CC(C)=CCNC(N)=[NH2+] C6H14N3 1 Marvin 26.1 7 2026-09-18 +C08303 InChI InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/p+1 C6H14N3 1 Marvin 26.1 7 2026-09-18 +C08303 InChIKey UVMLHMAIUVSYOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08304 SMILE C[NH+](C)Cc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 +C08304 InChI InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 +C08304 InChIKey OCDGBSUVYYVKQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08305 SMILE C\C=N\N(C)C=O C4H8N2O 0 Marvin 26.1 7 2026-09-18 +C08305 InChI InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+ C4H8N2O 0 Marvin 26.1 7 2026-09-18 +C08305 InChIKey IMAGWKUTFZRWSB-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +C08306 SMILE CCCCCC[NH3+] C6H16N 1 Marvin 26.1 7 2026-09-18 +C08306 InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-18 +C08306 InChIKey BMVXCPBXGZKUPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08307 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc2O[C@@H]([C@@H](C([O-])=NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 C28H39N8O4 1 Marvin 26.1 7 2026-09-18 +C08307 InChI InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+1/b12-6+/t24-,25+/m0/s1 C28H39N8O4 1 Marvin 26.1 7 2026-09-18 +C08307 InChIKey KVYNYRIOAYQBFK-AIIPJEMGSA-O Marvin 26.1 7 2026-09-18 +C08308 SMILE COc1cc(\C=C\C(\[O-])=N\CCCCNC(N)=[NH2+])cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C([O-])=NCCCCNC(N)=[NH2+] C29H40N8O5 0 Marvin 26.1 7 2026-09-18 +C08308 InChI InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1 C29H40N8O5 0 Marvin 26.1 7 2026-09-18 +C08308 InChIKey LRLXAXGCQUOKIO-LHYVIZPNSA-N Marvin 26.1 7 2026-09-18 +C08309 SMILE COc1ccc2[nH]cc(CC[NH+](C)C)c2c1 C13H19N2O 1 Marvin 26.1 7 2026-09-18 +C08309 InChI InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13H19N2O 1 Marvin 26.1 7 2026-09-18 +C08309 InChIKey ZSTKHSQDNIGFLM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08310 SMILE C[NH2+]CCc1cc(OC)c(OC)c(OC)c1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 +C08310 InChI InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 +C08310 InChIKey OTXANOLOOUNVSR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08311 SMILE [NH3+]Cc1cc([O-])no1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +C08311 InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +C08311 InChIKey ZJQHPWUVQPJPQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08312 SMILE C[NH+](C)CCc1c[nH]c2cccc(O)c12 C12H17N2O 1 Marvin 26.1 7 2026-09-18 +C08312 InChI InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-18 +C08312 InChIKey SPCIYGNTAMCTRO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08313 SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-18 +C08313 InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 +C08313 InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08314 SMILE CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +C08314 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m1/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +C08314 InChIKey VACHUYIREGFMSP-IAGOWNOFSA-M Marvin 26.1 7 2026-09-18 +C08315 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C08315 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7+,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 +C08315 InChIKey CUXYLFPMQMFGPL-WPOADVJFSA-M Marvin 26.1 7 2026-09-18 +C08316 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 +C08316 InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- C22H41O2 -1 Marvin 26.1 7 2026-09-18 +C08316 InChIKey DPUOLQHDNGRHBS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +C08317 SMILE OCCCCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +C08317 InChI InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +C08317 InChIKey ZDHCZVWCTKTBRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08318 SMILE CCCCC\C=C/C\C=C/[C@H](O)CCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +C08318 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b7-6-,14-11-/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +C08318 InChIKey UKRXAPMQXXXXTD-QMEIEYGNSA-M Marvin 26.1 7 2026-09-18 +C08319 SMILE CCCC\C=C\C=C\C=C/CCCCC(=O)CCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C08319 InChI InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/p-1/b6-5+,8-7+,10-9- C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C08319 InChIKey DTRGDWOPRCXRET-WPOADVJFSA-M Marvin 26.1 7 2026-09-18 +C08320 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C24H47O2 -1 Marvin 26.1 7 2026-09-18 +C08320 InChI 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Marvin 26.1 7 2026-09-18 +C08417 InChI InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 C15H20NO9S2 -1 Marvin 26.1 7 2026-09-18 +C08417 InChIKey CKIJIGYDFNXSET-LFHLZQBKSA-M Marvin 26.1 7 2026-09-18 +C08418 SMILE CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C10H18NO9S2 -1 Marvin 26.1 7 2026-09-18 +C08418 InChI InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 C10H18NO9S2 -1 Marvin 26.1 7 2026-09-18 +C08418 InChIKey WGIQZGDVCQDPTG-GBMPTNJUSA-M Marvin 26.1 7 2026-09-18 +C08419 SMILE CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 +C08419 InChI InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1 C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 +C08419 InChIKey GMMLNKINDDUDCF-SISVVIKZSA-M Marvin 26.1 7 2026-09-18 +C08420 SMILE CS(=O)\C=C\CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C12H20NO10S3 -1 Marvin 26.1 7 2026-09-18 +C08420 InChI InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1 C12H20NO10S3 -1 Marvin 26.1 7 2026-09-18 +C08420 InChIKey ZFLXCZJBYSPSKU-HFUPMICZSA-M Marvin 26.1 7 2026-09-18 +C08422 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3cccc(O)c23)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 +C08422 InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10-,13-,14+,15-,16+/m1/s1 C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 +C08422 InChIKey CSMYCLLHRFFFLG-ABVFHMHLSA-M Marvin 26.1 7 2026-09-18 +C08423 SMILE COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +C08423 InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +C08423 InChIKey IIAGSABLXRZUSE-UFRBAHOGSA-M Marvin 26.1 7 2026-09-18 +C08424 SMILE COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +C08424 InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +C08424 InChIKey PKKMITFKYRCCOL-CMZRPVNOSA-M Marvin 26.1 7 2026-09-18 +C08425 SMILE OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C11H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +C08425 InChI InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1 C11H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +C08425 InChIKey MYHSVHWQEVDFQT-ILPXZUKPSA-M Marvin 26.1 7 2026-09-18 +C08426 SMILE OC[C@H]1O[C@@H](SC(Cc2ccc(O)cc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +C08426 InChI InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/t9-,11-,12+,13-,14+/m1/s1 C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +C08426 InChIKey WWBNBPSEKLOHJU-LPUQOGTASA-M Marvin 26.1 7 2026-09-18 +C08427 SMILE OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 +C08427 InChI InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 +C08427 InChIKey PHZOWSSBXJXFOR-HOQQJHGQSA-M Marvin 26.1 7 2026-09-18 +C08428 SMILE OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S([O-])(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H18N2O12S3 -2 Marvin 26.1 7 2026-09-18 +C08428 InChI InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-2/t11-,13-,14+,15-,16+/m1/s1 C16H18N2O12S3 -2 Marvin 26.1 7 2026-09-18 +C08428 InChIKey JZFQZINWXSEVSO-JZYAIQKZSA-L Marvin 26.1 7 2026-09-18 +C08429 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=[NH2+])C(=C1)C([O-])=O C11H13N2O9P -2 Marvin 26.1 7 2026-09-18 +C08429 InChI InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19,20)/p-2/t7-,8-,9-,10-/m1/s1 C11H13N2O9P -2 Marvin 26.1 7 2026-09-18 +C08429 InChIKey LLSDPYFONVWVGW-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-18 +C08430 SMILE Nc1nc(O)nc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C10H15N3O8 0 Marvin 26.1 7 2026-09-18 +C08430 InChI InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 C10H15N3O8 0 Marvin 26.1 7 2026-09-18 +C08430 InChIKey JJWYIMQKLTVAGZ-SYCVNHKBSA-N Marvin 26.1 7 2026-09-18 +C08431 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +C08431 InChI InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,10+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +C08431 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-O Marvin 26.1 7 2026-09-18 +C08432 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +C08432 InChI InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +C08432 InChIKey MIKUYHXYGGJMLM-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +C08433 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3[C@H]2[C@]2(CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@]8([C@H]76)c6cccc(OC)c6N(C2)[C@@]58O[C@@H]34)C1 C43H50N4O6 2 Marvin 26.1 7 2026-09-18 +C08433 InChI InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 C43H50N4O6 2 Marvin 26.1 7 2026-09-18 +C08433 InChIKey RZBFPDQKWUWUCK-SFUBKHQQSA-P Marvin 26.1 7 2026-09-18 +C08434 SMILE CNc1nc[nH]c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 +C08434 InChI InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-18 +C08434 InChIKey CKOMXBHMKXXTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08435 SMILE CC(C)=CCn1cnc(N)c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-18 +C08435 InChI InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 C10H13N5 0 Marvin 26.1 7 2026-09-18 +C08435 InChIKey BEPGTHDUUROBHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08437 SMILE NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=NC(=[NH2+])N1 C10H16N4O7 0 Marvin 26.1 7 2026-09-18 +C08437 InChI InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 C10H16N4O7 0 Marvin 26.1 7 2026-09-18 +C08437 InChIKey KGNGTSCIQCLKEH-SYCVNHKBSA-N Marvin 26.1 7 2026-09-18 +C08438 SMILE CC[C@H](C)[C@@H]1N=C([O-])CN=C([O-])[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@H]([NH+]=C([O-])CN=C1[O-])C([O-])=[NH+][C@@H](CC([O-])=N)C(=O)N1C[C@H](O)C[C@H]1C([O-])=N[C@@H]([C@@H](C)[C@@H](O)CO)C([O-])=N2 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 +C08438 InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/p-6/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64-/m0/s1 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 +C08438 InChIKey CIORWBWIBBPXCG-YFYLCZILSA-H Marvin 26.1 7 2026-09-18 +C08439 SMILE C[C@H](O)[C@H]1N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)(O)CO)N=C([O-])[C@@H]2Cc3c(SC[C@H]([NH+]=C1[O-])C(=O)N1C[C@@H](O)C[C@H]1C([O-])=N[C@@H](C)C([O-])=N2)[nH]c1ccccc31 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 +C08439 InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/p-5/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 +C08439 InChIKey KPKZJLCSROULON-QKGLWVMZSA-I Marvin 26.1 7 2026-09-18 +C08440 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])CCCNP(N)(=O)[N-]S([O-])(=O)=O)C(O)=N[C@@H](CCCCNC(N)=[NH2+])C([O-])=O C15H32N9O8PS -2 Marvin 26.1 7 2026-09-18 +C08440 InChI InChI=1S/C15H34N9O8PS/c1-9(12(25)23-11(14(27)28)6-2-3-7-20-15(17)18)22-13(26)10(16)5-4-8-21-33(19,29)24-34(30,31)32/h9-11H,2-8,16H2,1H3,(H12,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32)/p-2/t9-,10-,11-,33?/m0/s1 C15H32N9O8PS -2 Marvin 26.1 7 2026-09-18 +C08440 InChIKey HMBZVTCLCRFPIZ-MQLLGTBWSA-L Marvin 26.1 7 2026-09-18 +C08441 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](C)N(C)C(=O)C\N=C(\O)/C(=C/c2ccccc2)/N(C)C1=O C22H29N4O4 -1 Marvin 26.1 7 2026-09-18 +C08441 InChI InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/p-1/b18-12-/t15-,17-/m0/s1 C22H29N4O4 -1 Marvin 26.1 7 2026-09-18 +C08441 InChIKey SIIRBDOFKDACOK-LFXZBHHUSA-M Marvin 26.1 7 2026-09-18 +C08442 SMILE CC[C@@]1(C)Oc2cc([C@@H](O)[C@H]([NH2+]C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H]1C([O-])=NCC([O-])=O)c(cc2O)[S@](=O)C[C@@H](O)C[C@H]([NH3+])C([O-])=O C28H40N5O12S -3 Marvin 26.1 7 2026-09-18 +C08442 InChI InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/p-3/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1 C28H40N5O12S -3 Marvin 26.1 7 2026-09-18 +C08442 InChIKey QRLBQXQEGMBXFM-JHIHKWCFSA-K Marvin 26.1 7 2026-09-18 +C08443 SMILE CC(C)[C@H]1OC2=C(C[C@H](\[NH+]=C(\[O-])/C(=C\Cl)/N=C([O-])\[C@H]1N=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C(Cl)Cl)N=C([O-])C(O)[O-])[C@H](O)CCC[NH3+])C([O-])=O)C(=O)C(O)C2 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 +C08443 InChI InChI=1S/C31H44Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/q-1/p-4/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23+,31?/m0/s1 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 +C08443 InChIKey DXSSRYMIERAMNG-CBOQKSEWSA-J Marvin 26.1 7 2026-09-18 +C08445 SMILE C=CCCCCC\C=C/CC#CC#CC(=O)C=C C17H20O 0 Marvin 26.1 7 2026-09-18 +C08445 InChI InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10- C17H20O 0 Marvin 26.1 7 2026-09-18 +C08445 InChIKey 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InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15-,16-,17-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C08525 InChIKey YGPRSGKVLATIHT-SPOWBLRKSA-O Marvin 26.1 7 2026-09-18 +C08526 SMILE COc1ccc2C[NH+](C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C08526 InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C08526 InChIKey ASUTZQLVASHGKV-JDFRZJQESA-O Marvin 26.1 7 2026-09-18 +C08527 SMILE CO[C@H]1C[C@@H]2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C08527 InChI InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15+,16+,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C08527 InChIKey YGPRSGKVLATIHT-HSHDSVGOSA-O Marvin 26.1 7 2026-09-18 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InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/p-1/t5-,7-,8-,10+,11+,12+/m1/s1 C14H14NO8 -1 Marvin 26.1 7 2026-09-18 +C08535 InChIKey VREZDOWOLGNDPW-ALTGWBOUSA-M Marvin 26.1 7 2026-09-18 +C08536 SMILE CO[C@H]1C[C@@H]2[NH+](C)C[C@@H]3O[C@@H](O)c4cc5OCOc5cc4[C@@]23C=C1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 +C08536 InChI InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/p+1/t10-,15+,16+,17-,18+/m1/s1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 +C08536 InChIKey KLJOYDMUWKSYBP-YNBLHMCPSA-O Marvin 26.1 7 2026-09-18 +C08537 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C30H32N2O19 -2 Marvin 26.1 7 2026-09-18 +C08537 InChI InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 C30H32N2O19 -2 Marvin 26.1 7 2026-09-18 +C08537 InChIKey ATSKDYKYMQVTGH-POBNKHOBSA-L Marvin 26.1 7 2026-09-18 +C08538 SMILE [O-]C(=O)[C@@H]1C\C(=C/C=O)C=C([NH2+]1)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +C08538 InChI InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p-1/b5-1-/t7-/m0/s1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +C08538 InChIKey YQDKULBMDMPFLH-FSRBREEPSA-M Marvin 26.1 7 2026-09-18 +C08539 SMILE Oc1cc2C[C@@H](C([O-])=O)[N+](=CC=C3C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)c2cc1O C18H15N2O8 -1 Marvin 26.1 7 2026-09-18 +C08539 InChI InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/p-1/t11-,13-/m0/s1 C18H15N2O8 -1 Marvin 26.1 7 2026-09-18 +C08539 InChIKey XHJKHSXHWJCBLX-AAEUAGOBSA-M Marvin 26.1 7 2026-09-18 +C08540 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 +C08540 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 +C08540 InChIKey DHHFDKNIEVKVKS-FMOSSLLZSA-M Marvin 26.1 7 2026-09-18 +C08541 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C30H35N2O18 -1 Marvin 26.1 7 2026-09-18 +C08541 InChI InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/p-1/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1 C30H35N2O18 -1 Marvin 26.1 7 2026-09-18 +C08541 InChIKey JFSHCYUNIKQIPE-XAZCMKEVSA-M Marvin 26.1 7 2026-09-18 +C08542 SMILE COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)C([O-])=O)ccc1O C40H40N2O22 -2 Marvin 26.1 7 2026-09-18 +C08542 InChI InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 C40H40N2O22 -2 Marvin 26.1 7 2026-09-18 +C08542 InChIKey MPMOZJNSLITZSA-VSOFAJKKSA-L Marvin 26.1 7 2026-09-18 +C08543 SMILE Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1O C18H17N2O8 -1 Marvin 26.1 7 2026-09-18 +C08543 InChI InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 C18H17N2O8 -1 Marvin 26.1 7 2026-09-18 +C08543 InChIKey YSNPSKZBOQYUHH-AFUNOPLTSA-M Marvin 26.1 7 2026-09-18 +C08544 SMILE OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C([O-])=O)[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 +C08544 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 +C08544 InChIKey YUDKHXMQDKVDGU-FMOSSLLZSA-M Marvin 26.1 7 2026-09-18 +C08545 SMILE CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O C37H66O7 0 Marvin 26.1 7 2026-09-18 +C08545 InChI InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 C37H66O7 0 Marvin 26.1 7 2026-09-18 +C08545 InChIKey DAEFUOXKPZLQMM-AUDZWCKFSA-N Marvin 26.1 7 2026-09-18 +C08546 SMILE C\C=C(/C)COC(=O)C(\C)=C\C C10H16O2 0 Marvin 26.1 7 2026-09-18 +C08546 InChI InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +C08546 InChIKey QJXVZKLQKPUDPW-XVYDYJIPSA-N Marvin 26.1 7 2026-09-18 +C08547 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)[N+]4=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 +C08547 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 +C08547 InChIKey PZVSGHKONASTEC-WPUGSIMNSA-M Marvin 26.1 7 2026-09-18 +C08548 SMILE OCCC[C@H](\[NH+]=C/C=C1\C[C@@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H17N2O7 -1 Marvin 26.1 7 2026-09-18 +C08548 InChI InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-1/b8-3-,15-4-/t9-,11+/m0/s1 C14H17N2O7 -1 Marvin 26.1 7 2026-09-18 +C08548 InChIKey RVPIQBBRHBAQKG-CFJJVPNFSA-M Marvin 26.1 7 2026-09-18 +C08549 SMILE [O-]C(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C14H15N2O6 -1 Marvin 26.1 7 2026-09-18 +C08549 InChI InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p-1/t10-,11-/m0/s1 C14H15N2O6 -1 Marvin 26.1 7 2026-09-18 +C08549 InChIKey RJIIQBYZGJSODH-QWRGUYRKSA-M Marvin 26.1 7 2026-09-18 +C08550 SMILE CC(O)(CC([O-])=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C36H39N2O23 -3 Marvin 26.1 7 2026-09-18 +C08550 InChI InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/p-3/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1 C36H39N2O23 -3 Marvin 26.1 7 2026-09-18 +C08550 InChIKey GTTSBGCXUNBAOH-ZQHVOMFASA-K Marvin 26.1 7 2026-09-18 +C08551 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 +C08551 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 +C08551 InChIKey DHHFDKNIEVKVKS-RYGANQNKSA-M Marvin 26.1 7 2026-09-18 +C08552 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)[N+](=CC=C5C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 +C08552 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 +C08552 InChIKey BRMDRKOAVZEJCS-WPUGSIMNSA-M Marvin 26.1 7 2026-09-18 +C08553 SMILE CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O C33H60O8 0 Marvin 26.1 7 2026-09-18 +C08553 InChI InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1 C33H60O8 0 Marvin 26.1 7 2026-09-18 +C08553 InChIKey RFJUKGGHUDCGDN-QWWQXMGCSA-N Marvin 26.1 7 2026-09-18 +C08554 SMILE CS(=O)CCC(\[NH+]=C/C=C1\CC([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H17N2O7S -1 Marvin 26.1 7 2026-09-18 +C08554 InChI InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-1/b8-2-,15-4- C14H17N2O7S -1 Marvin 26.1 7 2026-09-18 +C08554 InChIKey KRWNKOCPQBHMPM-CEEUPZOTSA-M Marvin 26.1 7 2026-09-18 +C08555 SMILE [O-]C(=O)CC(\[NH+]=C/C=C1\CC([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C13H12N2O8 -2 Marvin 26.1 7 2026-09-18 +C08555 InChI InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-2/b6-1-,14-2- C13H12N2O8 -2 Marvin 26.1 7 2026-09-18 +C08555 InChIKey YHGOPYILBIAFGW-PVOBATAUSA-L Marvin 26.1 7 2026-09-18 +C08556 SMILE Oc1ccc(CC\[NH+]=C/C=C2\CC([NH2+]C(=C2)C([O-])=O)C([O-])=O)cc1 C17H18N2O5 0 Marvin 26.1 7 2026-09-18 +C08556 InChI InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8- C17H18N2O5 0 Marvin 26.1 7 2026-09-18 +C08556 InChIKey LWXJBFFPVPUUSL-JEUDWDASSA-N Marvin 26.1 7 2026-09-18 +C08557 SMILE Oc1ccc(CC\[NH+]=C/C=C2\CC([NH2+]C(=C2)C([O-])=O)C([O-])=O)cc1O C17H18N2O6 0 Marvin 26.1 7 2026-09-18 +C08557 InChI InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6- C17H18N2O6 0 Marvin 26.1 7 2026-09-18 +C08557 InChIKey PDKFHZWVCCZUIF-YJHWCPSBSA-N Marvin 26.1 7 2026-09-18 +C08558 SMILE OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC([O-])=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C18H27O9 -1 Marvin 26.1 7 2026-09-18 +C08558 InChI InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C18H27O9 -1 Marvin 26.1 7 2026-09-18 +C08558 InChIKey JFDNMLUPLXZXGV-RKAGECJXSA-M Marvin 26.1 7 2026-09-18 +C08559 SMILE [O-]C(=O)[C@@H](\N=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)c1cc([O-])no1 C14H10N3O8 -3 Marvin 26.1 7 2026-09-18 +C08559 InChI InChI=1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/b6-1-,15-2-/t8-,11-/m0/s1 C14H10N3O8 -3 Marvin 26.1 7 2026-09-18 +C08559 InChIKey AVQHQGYBRFPNMT-JOPLDPTKSA-K Marvin 26.1 7 2026-09-18 +C08560 SMILE [O-]C(=O)[C@H](CC1=CC(=O)OC(=C1)C([O-])=O)\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C18H14N2O10 -2 Marvin 26.1 7 2026-09-18 +C08560 InChI InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-2/b8-1-,19-2-/t10-,12-/m0/s1 C18H14N2O10 -2 Marvin 26.1 7 2026-09-18 +C08560 InChIKey XWXLDVGDOHFZSG-XLBCKWNQSA-L Marvin 26.1 7 2026-09-18 +C08561 SMILE OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-18 +C08561 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-18 +C08561 InChIKey SQRUWMQAWMLKPR-DZEUPHNYSA-N Marvin 26.1 7 2026-09-18 +C08562 SMILE [NH3+][C@@H](Cc1c[n+](C=CC2=CC(=N[C@@H](C2)C([O-])=O)C([O-])=O)c[nH]1)C([O-])=O C15H15N4O6 -1 Marvin 26.1 7 2026-09-18 +C08562 InChI InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p-1/t10-,12-/m0/s1 C15H15N4O6 -1 Marvin 26.1 7 2026-09-18 +C08562 InChIKey OROLDOQHKPWCGQ-JQWIXIFHSA-M Marvin 26.1 7 2026-09-18 +C08563 SMILE [O-]C(=O)[C@@H]1CC2=C(C(=O)OC(=C2)C([O-])=O)[N+]1=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C18H12N2O10 -2 Marvin 26.1 7 2026-09-18 +C08563 InChI InChI=1S/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/p-2/t10-,11-/m0/s1 C18H12N2O10 -2 Marvin 26.1 7 2026-09-18 +C08563 InChIKey KAUZSNIDLZSFSR-QWRGUYRKSA-L Marvin 26.1 7 2026-09-18 +C08564 SMILE O[C@@H]1C[C@@H](C([O-])=O)[N+](C1)=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C14H15N2O7 -1 Marvin 26.1 7 2026-09-18 +C08564 InChI InChI=1S/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/p-1/t8-,10+,11+/m1/s1 C14H15N2O7 -1 Marvin 26.1 7 2026-09-18 +C08564 InChIKey GVARXLMKUDMZFN-MIMYLULJSA-M Marvin 26.1 7 2026-09-18 +C08565 SMILE Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1 C18H17N2O7 -1 Marvin 26.1 7 2026-09-18 +C08565 InChI InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-1/b11-5-,19-6-/t13-,15-/m0/s1 C18H17N2O7 -1 Marvin 26.1 7 2026-09-18 +C08565 InChIKey MBFJCQLVRQZZOV-MRHCINOSSA-M Marvin 26.1 7 2026-09-18 +C08566 SMILE [O-]C(=O)C\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C11H11N2O6 -1 Marvin 26.1 7 2026-09-18 +C08566 InChI InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/p-1/b6-1-,12-2-/t8-/m0/s1 C11H11N2O6 -1 Marvin 26.1 7 2026-09-18 +C08566 InChIKey ZZZQMKRQWYRKFG-HVXFQPPXSA-M Marvin 26.1 7 2026-09-18 +C08567 SMILE O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@@H]1O C24H24N2O16S -2 Marvin 26.1 7 2026-09-18 +C08567 InChI InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p-2/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C24H24N2O16S -2 Marvin 26.1 7 2026-09-18 +C08567 InChIKey OZXPZOHWSFDUDY-RYGANQNKSA-L Marvin 26.1 7 2026-09-18 +C08568 SMILE [O-]C(=N)CC[C@H](\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H15N3O7 -2 Marvin 26.1 7 2026-09-18 +C08568 InChI InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-2/b7-3-,16-4-/t8-,10-/m0/s1 C14H15N3O7 -2 Marvin 26.1 7 2026-09-18 +C08568 InChIKey PDBJJFJKNSKTSW-IRFVBRLPSA-L Marvin 26.1 7 2026-09-18 +C08569 SMILE [O-]C(=O)CC[C@H](\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H14N2O8 -2 Marvin 26.1 7 2026-09-18 +C08569 InChI InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2/b7-3-,15-4-/t8-,10-/m0/s1 C14H14N2O8 -2 Marvin 26.1 7 2026-09-18 +C08569 InChIKey POYIZOSTYKKRNT-OILNYAPZSA-L Marvin 26.1 7 2026-09-18 +C08570 SMILE OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-18 +C08570 InChI InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-18 +C08570 InChIKey KVRQQFBSAHPTAB-FUYPYFFWSA-N Marvin 26.1 7 2026-09-18 +C08571 SMILE CCCCCCC[C@H]1CCC(=O)O1 C11H20O2 0 Marvin 26.1 7 2026-09-18 +C08571 InChI InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 C11H20O2 0 Marvin 26.1 7 2026-09-18 +C08571 InChIKey PHXATPHONSXBIL-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +C08572 SMILE CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O C39H68O7 0 Marvin 26.1 7 2026-09-18 +C08572 InChI InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1 C39H68O7 0 Marvin 26.1 7 2026-09-18 +C08572 InChIKey JQOYPOSGHDJFLI-AVNCTIOFSA-N Marvin 26.1 7 2026-09-18 +C08573 SMILE CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O C25H28O4 0 Marvin 26.1 7 2026-09-18 +C08573 InChI InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+ C25H28O4 0 Marvin 26.1 7 2026-09-18 +C08573 InChIKey PEKZTKWPHQWTIM-KPKJPENVSA-N Marvin 26.1 7 2026-09-18 +C08574 SMILE Oc1ccc(cc1)-c1ccc2c([O-])cc(O)cc2[o+]1 C15H10O4 0 Marvin 26.1 7 2026-09-18 +C08574 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18) C15H10O4 0 Marvin 26.1 7 2026-09-18 +C08574 InChIKey ZKMZBAABQFUXFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08575 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-] C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C08575 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +C08575 InChIKey VGONRPRFJVEJKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08576 SMILE Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1 C15H10O6 0 Marvin 26.1 7 2026-09-18 +C08576 InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- C15H10O6 0 Marvin 26.1 7 2026-09-18 +C08576 InChIKey WBEFUVAYFSOUEA-PQMHYQBVSA-N Marvin 26.1 7 2026-09-18 +C08577 SMILE Oc1cc2O\C(=C/c3cc(O)c(O)c(O)c3)C(=O)c2c(O)c1 C15H10O7 0 Marvin 26.1 7 2026-09-18 +C08577 InChI InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- C15H10O7 0 Marvin 26.1 7 2026-09-18 +C08577 InChIKey ACAAVKGSTVOIQB-BASWHVEKSA-N Marvin 26.1 7 2026-09-18 +C08578 SMILE Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C08578 InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ C15H12O5 0 Marvin 26.1 7 2026-09-18 +C08578 InChIKey AYMYWHCQALZEGT-ORCRQEGFSA-N Marvin 26.1 7 2026-09-18 +C08579 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 +C08579 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 +C08579 InChIKey OFNSUWBAQRCHAV-OYQUVCAXSA-N Marvin 26.1 7 2026-09-18 +C08580 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-18 +C08580 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C40H52O4 0 Marvin 26.1 7 2026-09-18 +C08580 InChIKey MQZIGYBFDRPAKN-UWFIBFSHSA-N Marvin 26.1 7 2026-09-18 +C08581 SMILE 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0 Marvin 26.1 7 2026-09-18 +C08583 InChI InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H52O2 0 Marvin 26.1 7 2026-09-18 +C08583 InChIKey FDSDTBUPSURDBL-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 +C08584 SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 +C08584 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 +C08584 InChIKey VYIRVAXUEZSDNC-RDJLEWNRSA-N Marvin 26.1 7 2026-09-18 +C08585 SMILE 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C18H16O7 0 Marvin 26.1 7 2026-09-18 +C08643 InChIKey JGPCLGHKWGCWNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08644 SMILE Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1 C15H10O4 0 Marvin 26.1 7 2026-09-18 +C08644 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7- C15H10O4 0 Marvin 26.1 7 2026-09-18 +C08644 InChIKey KEZLDSPIRVZOKZ-AUWJEWJLSA-N Marvin 26.1 7 2026-09-18 +C08646 SMILE Oc1ccc(cc1O)-c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-] C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C08646 InChI InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +C08646 InChIKey PWDAKBACEAGRSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08647 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 +C08647 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17+,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 +C08647 InChIKey RKWHWFONKJEUEF-WVXKDWSHSA-N Marvin 26.1 7 2026-09-18 +C08648 SMILE CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O C20H20O4 0 Marvin 26.1 7 2026-09-18 +C08648 InChI InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ C20H20O4 0 Marvin 26.1 7 2026-09-18 +C08648 InChIKey DUWPGRAKHMEPCM-IZZDOVSWSA-N Marvin 26.1 7 2026-09-18 +C08649 SMILE OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-18 +C08649 InChI InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 C27H32O15 0 Marvin 26.1 7 2026-09-18 +C08649 InChIKey XOTWNDIAAITUKR-KUUXHJTOSA-N Marvin 26.1 7 2026-09-18 +C08650 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +C08650 InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ C15H12O4 0 Marvin 26.1 7 2026-09-18 +C08650 InChIKey DXDRHHKMWQZJHT-FPYGCLRLSA-N Marvin 26.1 7 2026-09-18 +C08651 SMILE COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O C16H12O6 0 Marvin 26.1 7 2026-09-18 +C08651 InChI InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7- C16H12O6 0 Marvin 26.1 7 2026-09-18 +C08651 InChIKey PFRGTMTYWMVLMU-QPEQYQDCSA-N Marvin 26.1 7 2026-09-18 +C08652 SMILE Oc1cc([O-])c2ccc([o+]c2c1)-c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +C08652 InChI InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 +C08652 InChIKey GDNIGMNXEKGFIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08653 SMILE O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O C39H37O22 -1 Marvin 26.1 7 2026-09-18 +C08653 InChI InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p-1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C39H37O22 -1 Marvin 26.1 7 2026-09-18 +C08653 InChIKey LXITVYYZHYMDFB-AWJFVBHYSA-M Marvin 26.1 7 2026-09-18 +C08654 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C08654 InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C08654 InChIKey BQMFTYVYHRJVMQ-VEUWJJFUSA-O Marvin 26.1 7 2026-09-18 +C08655 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@H](C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC C34H48NO12 1 Marvin 26.1 7 2026-09-18 +C08655 InChI InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/p+1/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 C34H48NO12 1 Marvin 26.1 7 2026-09-18 +C08655 InChIKey GMSKTJVHWUUOMY-UHBPHNCFSA-O Marvin 26.1 7 2026-09-18 +C08656 SMILE C[C@@]12CCC[C@@]34C(O[C@@H](C[C@H]13)[C@@]13CC[C@@H](C[C@@H]41)C(=C)[C@H]3O)N(CCO)C2 C22H33NO3 0 Marvin 26.1 7 2026-09-18 +C08656 InChI InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17-,18?,19?,20-,21?,22+/m0/s1 C22H33NO3 0 Marvin 26.1 7 2026-09-18 +C08656 InChIKey RLXRCZIALRMBJR-BVCZADSNSA-N Marvin 26.1 7 2026-09-18 +C08657 SMILE CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33C1N=C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC C35H44N2O10 0 Marvin 26.1 7 2026-09-18 +C08657 InChI InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31?,32-,33+,34-,35+/m0/s1 C35H44N2O10 0 Marvin 26.1 7 2026-09-18 +C08657 InChIKey ZXTOPWJFZABXSX-BMRUPKHXSA-N Marvin 26.1 7 2026-09-18 +C08658 SMILE C\C=C(/C)C(=O)O[C@@H]1[C@H]2C3C4[NH+](C)C[C@]5(C)C[C@H](O)C[C@]44[C@H]([C@@H]1OC(=O)C(\C)=C\C)[C@@]3(CC2=C)C[C@H](O)[C@]54O C31H44NO7 1 Marvin 26.1 7 2026-09-18 +C08658 InChI InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/p+1/b15-8+,16-9+/t18-,19-,20+,21?,22+,23+,24+,25?,28?,29-,30-,31-/m0/s1 C31H44NO7 1 Marvin 26.1 7 2026-09-18 +C08658 InChIKey PISLVTVZMHAKFK-TTZVMPPPSA-O Marvin 26.1 7 2026-09-18 +C08659 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C32H47N2O8 1 Marvin 26.1 7 2026-09-18 +C08659 InChI InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/p+1/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1 C32H47N2O8 1 Marvin 26.1 7 2026-09-18 +C08659 InChIKey NNDHDYDFEDRMGH-CAEIVAEBSA-O Marvin 26.1 7 2026-09-18 +C08660 SMILE C[C@]12CCC[C@]3(C4OCC[NH+]4C1)[C@@H]2CC[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@H]2O C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08660 InChI InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18?,19?,20-,21-,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08660 InChIKey KWVIBDAKHDJCNY-CDEDFBIUSA-O Marvin 26.1 7 2026-09-18 +C08661 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC([O-])=N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@H](OC)[C@H]23)C14 C36H51N3O10 0 Marvin 26.1 7 2026-09-18 +C08661 InChI InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 C36H51N3O10 0 Marvin 26.1 7 2026-09-18 +C08661 InChIKey ZBALYAJAWGGUCX-OVHFASGNSA-N Marvin 26.1 7 2026-09-18 +C08662 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5C6=O)[C@@](O)([C@@H](OC)[C@H]23)C14)OC C36H47N2O10 1 Marvin 26.1 7 2026-09-18 +C08662 InChI InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1 C36H47N2O10 1 Marvin 26.1 7 2026-09-18 +C08662 InChIKey VBFGMIUWGBSAGV-UCFHPTPSSA-O Marvin 26.1 7 2026-09-18 +C08663 SMILE COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC C33H46NO12 1 Marvin 26.1 7 2026-09-18 +C08663 InChI InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/p+1/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1 C33H46NO12 1 Marvin 26.1 7 2026-09-18 +C08663 InChIKey GPTAWZLFSGYZGC-JDMPSTDXSA-O Marvin 26.1 7 2026-09-18 +C08664 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)C14 C36H52NO11 1 Marvin 26.1 7 2026-09-18 +C08664 InChI InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/p+1/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34?,35-,36+/m1/s1 C36H52NO11 1 Marvin 26.1 7 2026-09-18 +C08664 InChIKey CYIFGHJXUWZGSW-JKFZCQOVSA-O Marvin 26.1 7 2026-09-18 +C08665 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-18 +C08665 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-18 +C08665 InChIKey MODXUQZMEBLSJD-YAEAOFIFSA-O Marvin 26.1 7 2026-09-18 +C08666 SMILE CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C23H38NO5 1 Marvin 26.1 7 2026-09-18 +C08666 InChI InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1 C23H38NO5 1 Marvin 26.1 7 2026-09-18 +C08666 InChIKey WCEASIFXIDFWHE-JPAZAREGSA-O Marvin 26.1 7 2026-09-18 +C08667 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)[C@@](O)(C[C@H]23)C14 C21H34NO4 1 Marvin 26.1 7 2026-09-18 +C08667 InChI InChI=1S/C21H33NO4/c1-3-22-10-18(2)6-5-14(23)21-12-8-11-4-7-19(25,15(12)16(11)24)20(26,17(21)22)9-13(18)21/h11-17,23-26H,3-10H2,1-2H3/p+1/t11-,12+,13+,14-,15+,16-,17?,18-,19+,20?,21+/m0/s1 C21H34NO4 1 Marvin 26.1 7 2026-09-18 +C08667 InChIKey AIQHURFKXYCRCF-UXUIWBNESA-O Marvin 26.1 7 2026-09-18 +C08668 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C37H53N2O11 1 Marvin 26.1 7 2026-09-18 +C08668 InChI InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/p+1/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1 C37H53N2O11 1 Marvin 26.1 7 2026-09-18 +C08668 InChIKey SVMCGAKQNRLCHV-RIBDQKFBSA-O Marvin 26.1 7 2026-09-18 +C08669 SMILE C[C@@H]1[C@@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC\C1=C/C(=O)OCC[NH+](C)C C24H42NO4 1 Marvin 26.1 7 2026-09-18 +C08669 InChI InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1 C24H42NO4 1 Marvin 26.1 7 2026-09-18 +C08669 InChIKey JKPVSFQJGXEMSU-CHEGSHICSA-O Marvin 26.1 7 2026-09-18 +C08670 SMILE C[C@@H]1[C@H]2[C@H](CC\C1=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O C24H40NO4 1 Marvin 26.1 7 2026-09-18 +C08670 InChI InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1 C24H40NO4 1 Marvin 26.1 7 2026-09-18 +C08670 InChIKey GMHWATCMBXIANN-IOJUAHGHSA-O Marvin 26.1 7 2026-09-18 +C08671 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C25H40NO6 1 Marvin 26.1 7 2026-09-18 +C08671 InChI InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1 C25H40NO6 1 Marvin 26.1 7 2026-09-18 +C08671 InChIKey ZEBMMHUDQRRILP-WZSMAATHSA-O Marvin 26.1 7 2026-09-18 +C08672 SMILE C[C@@H]1[C@@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCC[NH+]4C5)[C@@H]3CC2)C1=O C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08672 InChI InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h14-17,19H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,19+,20+,21-,22+/m1/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08672 InChIKey BGZNEAVTIQGRHL-SHOKWQLJSA-O Marvin 26.1 7 2026-09-18 +C08673 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 +C08673 InChI InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 +C08673 InChIKey GFWYSOWSJXKFFQ-ITNXDDNLSA-O Marvin 26.1 7 2026-09-18 +C08674 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])C(C)CC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 +C08674 InChI InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/p+1/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 +C08674 InChIKey JCUPDVBWNHFOAD-LVBPXUMQSA-O Marvin 26.1 7 2026-09-18 +C08675 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](O)[C@H]23)C14 C26H42NO7 1 Marvin 26.1 7 2026-09-18 +C08675 InChI InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19?,20-,21+,22?,23+,24-,25+,26?/m1/s1 C26H42NO7 1 Marvin 26.1 7 2026-09-18 +C08675 InChIKey XTLROSDJDZHIIK-OLCATKHESA-O Marvin 26.1 7 2026-09-18 +C08676 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C24H40NO7 1 Marvin 26.1 7 2026-09-18 +C08676 InChI InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1 C24H40NO7 1 Marvin 26.1 7 2026-09-18 +C08676 InChIKey BMZNJVXOLCBDPZ-AXCJZLSHSA-O Marvin 26.1 7 2026-09-18 +C08677 SMILE COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]13)C4[NH+](C)C2 C33H46NO9 1 Marvin 26.1 7 2026-09-18 +C08677 InChI InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/p+1/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 C33H46NO9 1 Marvin 26.1 7 2026-09-18 +C08677 InChIKey REVYTWNGZDPRKE-UWZYQZSNSA-O Marvin 26.1 7 2026-09-18 +C08678 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-18 +C08678 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-18 +C08678 InChIKey JVBLTQQBEQQLEV-YAEAOFIFSA-O Marvin 26.1 7 2026-09-18 +C08679 SMILE CC[NH+]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)C14 C27H42NO8 1 Marvin 26.1 7 2026-09-18 +C08679 InChI InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/p+1/t15-,16+,17+,18?,19+,20-,21+,22?,23+,24+,25-,26-,27?/m1/s1 C27H42NO8 1 Marvin 26.1 7 2026-09-18 +C08679 InChIKey DTTPWCNKTMQMTE-UCGWXKSJSA-O Marvin 26.1 7 2026-09-18 +C08680 SMILE CC[NH+]1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)[C@@H]41)C(=C)[C@H]2O C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08680 InChI InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/p+1/t13-,14?,15-,16+,17-,18-,19?,20+,21+,22+/m1/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08680 InChIKey OVXLNQAYPUEDSI-WAIMHRRWSA-O Marvin 26.1 7 2026-09-18 +C08681 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)C14 C38H51N2O10 1 Marvin 26.1 7 2026-09-18 +C08681 InChI InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/p+1/t20?,22-,23-,25+,26+,28-,29?,30-,31+,34?,35+,36-,37+,38?/m1/s1 C38H51N2O10 1 Marvin 26.1 7 2026-09-18 +C08681 InChIKey KOWWOODYPWDWOJ-HRFMEMBBSA-O Marvin 26.1 7 2026-09-18 +C08682 SMILE COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C(=O)OCC[NH+](C)C)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12 C25H40NO6 1 Marvin 26.1 7 2026-09-18 +C08682 InChI InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/p+1/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1 C25H40NO6 1 Marvin 26.1 7 2026-09-18 +C08682 InChIKey DFDLSTQZQLKKOB-KQYSUTHUSA-O Marvin 26.1 7 2026-09-18 +C08683 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC C34H48NO10 1 Marvin 26.1 7 2026-09-18 +C08683 InChI InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/p+1/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1 C34H48NO10 1 Marvin 26.1 7 2026-09-18 +C08683 InChIKey AWCSAXLOUNZFKK-TUCMIPCLSA-O Marvin 26.1 7 2026-09-18 +C08684 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C(C)[O-])CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC C33H47N2O10 1 Marvin 26.1 7 2026-09-18 +C08684 InChI InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/p+1/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1 C33H47N2O10 1 Marvin 26.1 7 2026-09-18 +C08684 InChIKey IUJWSEFNAUXHTB-PEOOALOTSA-O Marvin 26.1 7 2026-09-18 +C08685 SMILE C[C@]12CCC[C@@]3(C[NH+]4CCOC14)[C@@H]1CC[C@H]4C[C@@]1(CC[C@H]23)[C@@H](O)C4=C C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08685 InChI InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18-,19?,20+,21+,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C08685 InChIKey IVNWJNHFVISYHC-ASBMQCJXSA-O Marvin 26.1 7 2026-09-18 +C08686 SMILE CC[NH+]1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 C22H34NO5 1 Marvin 26.1 7 2026-09-18 +C08686 InChI InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/p+1/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 C22H34NO5 1 Marvin 26.1 7 2026-09-18 +C08686 InChIKey YPSAOPXJHSESSR-AGBQGJAZSA-O Marvin 26.1 7 2026-09-18 +C08687 SMILE C[C@@]12C[NH+]3C4C[C@]56CC(=C)[C@H]7[C@H](O)C5C3[C@@](C[C@@H](O)C1)([C@@H]24)[C@@H]6[C@@H]7O C20H28NO3 1 Marvin 26.1 7 2026-09-18 +C08687 InChI InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/p+1/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19?,20-/m0/s1 C20H28NO3 1 Marvin 26.1 7 2026-09-18 +C08687 InChIKey PIWJSAMCEMZIDO-PLLFIYLUSA-O Marvin 26.1 7 2026-09-18 +C08688 SMILE COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4[NH+](C)C2)[C@@H](O)[C@@H]6OC C33H46NO10 1 Marvin 26.1 7 2026-09-18 +C08688 InChI InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/p+1/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28?,30+,31-,32+,33-/m1/s1 C33H46NO10 1 Marvin 26.1 7 2026-09-18 +C08688 InChIKey FIDOCHXHMJHKRW-XVNIRITISA-O Marvin 26.1 7 2026-09-18 +C08689 SMILE C[NH+](C)C1COC2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)C3CCC12C C22H34NO4 1 Marvin 26.1 7 2026-09-18 +C08689 InChI InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1 C22H34NO4 1 Marvin 26.1 7 2026-09-18 +C08689 InChIKey MRVMMDQTZLIFLF-IQTYJBGDSA-O Marvin 26.1 7 2026-09-18 +C08690 SMILE C[NH+](C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C C22H32NO6 1 Marvin 26.1 7 2026-09-18 +C08690 InChI InChI=1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/p+1/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1 C22H32NO6 1 Marvin 26.1 7 2026-09-18 +C08690 InChIKey VSTATNJCZCHFTM-QVPHZILJSA-O Marvin 26.1 7 2026-09-18 +C08691 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC C34H48NO10 1 Marvin 26.1 7 2026-09-18 +C08691 InChI InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/p+1/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1 C34H48NO10 1 Marvin 26.1 7 2026-09-18 +C08691 InChIKey PHDZNMWTZQPAEW-ZIVNFORMSA-O Marvin 26.1 7 2026-09-18 +C08692 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC C35H50NO12 1 Marvin 26.1 7 2026-09-18 +C08692 InChI InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1 C35H50NO12 1 Marvin 26.1 7 2026-09-18 +C08692 InChIKey MGTJNQWIXFSPLC-HQARQGIISA-O Marvin 26.1 7 2026-09-18 +C08693 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C22H36NO4 1 Marvin 26.1 7 2026-09-18 +C08693 InChI InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/p+1/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 C22H36NO4 1 Marvin 26.1 7 2026-09-18 +C08693 InChIKey HKQZUYOVMYOFIT-VHNBHZRZSA-O Marvin 26.1 7 2026-09-18 +C08694 SMILE CC[NH+]1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1[NH+]=C(C)[O-] C32H45N2O8 1 Marvin 26.1 7 2026-09-18 +C08694 InChI InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/p+1/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 C32H45N2O8 1 Marvin 26.1 7 2026-09-18 +C08694 InChIKey NWBWCXBPKTTZNQ-BAERZWJTSA-O Marvin 26.1 7 2026-09-18 +C08695 SMILE CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C=NC4)[C@@H]1CC2 C22H31NO2 0 Marvin 26.1 7 2026-09-18 +C08695 InChI InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1 C22H31NO2 0 Marvin 26.1 7 2026-09-18 +C08695 InChIKey XLRFZCAOXVMMEG-CBDMQDTOSA-N Marvin 26.1 7 2026-09-18 +C08696 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 +C08696 InChI InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/p+1/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 +C08696 InChIKey KFXVNXQXPRPLQA-CPIHIRBUSA-O Marvin 26.1 7 2026-09-18 +C08697 SMILE CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-18 +C08697 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-18 +C08697 InChIKey YOTUXHIWBVZAJQ-YAEAOFIFSA-O Marvin 26.1 7 2026-09-18 +C08698 SMILE COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC C33H46NO11 1 Marvin 26.1 7 2026-09-18 +C08698 InChI InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/p+1/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 C33H46NO11 1 Marvin 26.1 7 2026-09-18 +C08698 InChIKey XUHJBXVYNBQQBD-TUWOXVOMSA-O Marvin 26.1 7 2026-09-18 +C08699 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C37H51N2O10 1 Marvin 26.1 7 2026-09-18 +C08699 InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/p+1/t19?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1 C37H51N2O10 1 Marvin 26.1 7 2026-09-18 +C08699 InChIKey XLTANAWLDBYGFU-ACDIZPBGSA-O Marvin 26.1 7 2026-09-18 +C08700 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]12C[C@H]([C@@H](O)C[C@@H]41)C(=C)[C@H]2O C22H34NO3 1 Marvin 26.1 7 2026-09-18 +C08700 InChI InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/p+1/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 C22H34NO3 1 Marvin 26.1 7 2026-09-18 +C08700 InChIKey AZAZKLKDEOMJBJ-BOPAMEKVSA-O Marvin 26.1 7 2026-09-18 +C08701 SMILE C[NH2+]CCOC(=O)\C=C1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C C23H38NO5 1 Marvin 26.1 7 2026-09-18 +C08701 InChI InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/p+1/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1 C23H38NO5 1 Marvin 26.1 7 2026-09-18 +C08701 InChIKey UYLBTGMINJIZAG-PQTOTZOPSA-O Marvin 26.1 7 2026-09-18 +C08702 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H51N2O11 1 Marvin 26.1 7 2026-09-18 +C08702 InChI InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/p+1/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1 C38H51N2O11 1 Marvin 26.1 7 2026-09-18 +C08702 InChIKey IPWQJEONCUFCOR-RNNMQTRDSA-O Marvin 26.1 7 2026-09-18 +C08703 SMILE CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C3OCC[NH+]3C4)[C@@H]1CC2 C24H36NO3 1 Marvin 26.1 7 2026-09-18 +C08703 InChI InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/t17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C24H36NO3 1 Marvin 26.1 7 2026-09-18 +C08703 InChIKey YHPDTHOCMSACJY-ZSZSEDCISA-O Marvin 26.1 7 2026-09-18 +C08704 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC C36H52NO12 1 Marvin 26.1 7 2026-09-18 +C08704 InChI InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/p+1/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 C36H52NO12 1 Marvin 26.1 7 2026-09-18 +C08704 InChIKey YVPYMQHYESYLIR-CERQHTHQSA-O Marvin 26.1 7 2026-09-18 +C08705 SMILE CC(C)[C@@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C C25H35NO9 0 Marvin 26.1 7 2026-09-18 +C08705 InChI InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17?,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1 C25H35NO9 0 Marvin 26.1 7 2026-09-18 +C08705 InChIKey JJSYXNQGLHBRRK-STBNKRBUSA-N Marvin 26.1 7 2026-09-18 +C08706 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 +C08706 InChI InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/p+1/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 +C08706 InChIKey PXDSODACKDGKHO-MOEGOFPBSA-O Marvin 26.1 7 2026-09-18 +C08707 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H](C13)[C@]12C[C@H](C(=C)[C@H]1O)C(=O)C[C@@H]42 C22H32NO3 1 Marvin 26.1 7 2026-09-18 +C08707 InChI InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/p+1/t12-,13+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1 C22H32NO3 1 Marvin 26.1 7 2026-09-18 +C08707 InChIKey CBOSLVQFGANWTL-DREQLAFGSA-O Marvin 26.1 7 2026-09-18 +C08708 SMILE C[C@]12C[NH+]3C4C5C[C@@H]6C(=C)C[C@]55C[C@]3(O)[C@H]1[C@@]4(CCC2)[C@@H]5C6=O C20H26NO2 1 Marvin 26.1 7 2026-09-18 +C08708 InChI InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/p+1/t11-,12?,14-,15?,16-,17+,18+,19?,20+/m1/s1 C20H26NO2 1 Marvin 26.1 7 2026-09-18 +C08708 InChIKey YWJLOJZDBLDKSA-YKGWHBRZSA-O Marvin 26.1 7 2026-09-18 +C08709 SMILE CC(=O)O[C@H]1C(=C)[C@H]2CC[C@@]11[C@H]3C[C@@H]4[C@@]5(C)CCC[C@]4([C@@H]1C2)[C@@H](O3)N1CCO[C@H]51 C24H33NO4 0 Marvin 26.1 7 2026-09-18 +C08709 InChI InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19?,20+,21+,22+,23-,24+/m0/s1 C24H33NO4 0 Marvin 26.1 7 2026-09-18 +C08709 InChIKey ZPELMDXCJZDIBP-YIRVGJATSA-N Marvin 26.1 7 2026-09-18 +C08710 SMILE CC1=C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C4OCC[NH+]4[C@@H]5C2C[C@H]1C[C@@]36O C22H30NO3 1 Marvin 26.1 7 2026-09-18 +C08710 InChI InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/p+1/t13-,14?,16+,17+,18?,19+,20-,21+,22?/m0/s1 C22H30NO3 1 Marvin 26.1 7 2026-09-18 +C08710 InChIKey BDYVYNKEWLPLCY-DPLNZUINSA-O Marvin 26.1 7 2026-09-18 +C08711 SMILE C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N1CCOC21 C22H27NO3 0 Marvin 26.1 7 2026-09-18 +C08711 InChI InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1 C22H27NO3 0 Marvin 26.1 7 2026-09-18 +C08711 InChIKey SMCYLHSXVDDYCA-UXTSAHMASA-N Marvin 26.1 7 2026-09-18 +C08712 SMILE C[NH+]1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]63CC[C@@]4(C[C@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C[NH+](C)C9C6C[C@H]4C[C@H]7%10)O[C@@H]53)[C@@](C)(C2)C1 C42H60N2O 2 Marvin 26.1 7 2026-09-18 +C08712 InChI InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/p+2/t24-,25+,29?,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1 C42H60N2O 2 Marvin 26.1 7 2026-09-18 +C08712 InChIKey MIQIFBIWUBAPTB-XWSXAAKKSA-P Marvin 26.1 7 2026-09-18 +C08713 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C24H40NO5 1 Marvin 26.1 7 2026-09-18 +C08713 InChI InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 C24H40NO5 1 Marvin 26.1 7 2026-09-18 +C08713 InChIKey BDCURAWBZJMFIK-FLDLCTCNSA-O Marvin 26.1 7 2026-09-18 +C08714 SMILE C[C@]12CCC[C@]34C(C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N(CCO)C2=O C22H27NO4 0 Marvin 26.1 7 2026-09-18 +C08714 InChI InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20?,21+,22+/m1/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-18 +C08714 InChIKey SOOGRVQQQMCVQZ-WLZQXTLBSA-N Marvin 26.1 7 2026-09-18 +C08715 SMILE CC[NH+]1C[C@]2(COC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C08715 InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C08715 InChIKey STJQAAPRZLERIZ-VEUWJJFUSA-O Marvin 26.1 7 2026-09-18 +C08716 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-18 +C08716 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +C08716 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08717 SMILE COc1cc(ccc1O)[C@@H]1Oc2c(cc(cc2O)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)[C@H]1CO C25H22O10 0 Marvin 26.1 7 2026-09-18 +C08717 InChI InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 C25H22O10 0 Marvin 26.1 7 2026-09-18 +C08717 InChIKey BMLIIPOXVWESJG-LMBCONBSSA-N Marvin 26.1 7 2026-09-18 +C08718 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C29H34O17 0 Marvin 26.1 7 2026-09-18 +C08718 InChI InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 C29H34O17 0 Marvin 26.1 7 2026-09-18 +C08718 InChIKey CILLXFBAACIQNS-BTXJZROQSA-N Marvin 26.1 7 2026-09-18 +C08719 SMILE CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 C30H36O4 0 Marvin 26.1 7 2026-09-18 +C08719 InChI InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1 C30H36O4 0 Marvin 26.1 7 2026-09-18 +C08719 InChIKey IORSRBKNYXPSDO-NDEPHWFRSA-N Marvin 26.1 7 2026-09-18 +C08720 SMILE Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O C15H10O6 0 Marvin 26.1 7 2026-09-18 +C08720 InChI InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- C15H10O6 0 Marvin 26.1 7 2026-09-18 +C08720 InChIKey PNIFOHGQPKXLJE-SDQBBNPISA-N Marvin 26.1 7 2026-09-18 +C08722 SMILE Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12 C16H10O5 0 Marvin 26.1 7 2026-09-18 +C08722 InChI InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6- C16H10O5 0 Marvin 26.1 7 2026-09-18 +C08722 InChIKey KLYHONUCJQKOKE-SDQBBNPISA-N Marvin 26.1 7 2026-09-18 +C08723 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C42H38O23 -2 Marvin 26.1 7 2026-09-18 +C08723 InChI InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H38O23 -2 Marvin 26.1 7 2026-09-18 +C08723 InChIKey HOQNHEQPPFYHLF-QBMVVDGVSA-L Marvin 26.1 7 2026-09-18 +C08724 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O C15H12O6 0 Marvin 26.1 7 2026-09-18 +C08724 InChI InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+ C15H12O6 0 Marvin 26.1 7 2026-09-18 +C08724 InChIKey GSBNFGRTUCCBTK-DAFODLJHSA-N Marvin 26.1 7 2026-09-18 +C08725 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 +C08725 InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +C08725 InChIKey SLCKJKWFULXZBD-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 +C08726 SMILE [Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11ClO6 -2 Marvin 26.1 7 2026-09-18 +C08726 InChI InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H/p-2 C16H11ClO6 -2 Marvin 26.1 7 2026-09-18 +C08726 InChIKey OGBSHLKSHNAPEW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C08727 SMILE [Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11ClO7 -2 Marvin 26.1 7 2026-09-18 +C08727 InChI InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H/p-2 C16H11ClO7 -2 Marvin 26.1 7 2026-09-18 +C08727 InChIKey QULMBDNPZCFSPR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C08728 SMILE Oc1cc(O)c2c(c1)oc1cc3cc([O-])c(O)cc3[o+]c21 C15H8O6 0 Marvin 26.1 7 2026-09-18 +C08728 InChI InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5H,(H3-,16,17,18,19) C15H8O6 0 Marvin 26.1 7 2026-09-18 +C08728 InChIKey MTJMCDKXNOATIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08729 SMILE COc1cc(ccc1O)C1=C(O)C=C2C([O-])=CC(C=C2O1)=[O+]C C17H14O6 0 Marvin 26.1 7 2026-09-18 +C08729 InChI InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20) C17H14O6 0 Marvin 26.1 7 2026-09-18 +C08729 InChIKey GNONHFYAESLOCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C08730 SMILE Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +C08730 InChI 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InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/p+1 C3H6N5O 1 Marvin 26.1 7 2026-09-18 +C08733 InChIKey MASBWURJQFFLOO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08734 SMILE [O-]C1=NC(=N)[NH+]=C([O-])[N-]1 C3H2N4O2 -2 Marvin 26.1 7 2026-09-18 +C08734 InChI InChI=1S/C3H3N4O2/c4-1-5-2(8)7-3(9)6-1/h(H3-,4,5,6,7,8,9)/q-1/p-1 C3H2N4O2 -2 Marvin 26.1 7 2026-09-18 +C08734 InChIKey ZWTIPDSEINJUOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08735 SMILE [O-]C1=[NH+]C(Cl)=NC(=[NH2+])[N-]1 C3H3ClN4O 0 Marvin 26.1 7 2026-09-18 +C08735 InChI InChI=1S/C3H2ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H2-,5,6,7,8,9)/q-1/p+1 C3H3ClN4O 0 Marvin 26.1 7 2026-09-18 +C08735 InChIKey ZYWVLBVTSGXHGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C08736 SMILE Oc1nc([O-])nc(Cl)n1 C3HClN3O2 -1 Marvin 26.1 7 2026-09-18 +C08736 InChI InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/p-1 C3HClN3O2 -1 Marvin 26.1 7 2026-09-18 +C08736 InChIKey YDHNHFNGJCKAIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C08737 SMILE [NH2+]=C1NC(=[NH2+])NC(=[NH2+])N1 C3H9N6 3 Marvin 26.1 7 2026-09-18 +C08737 InChI InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+3 C3H9N6 3 Marvin 26.1 7 2026-09-18 +C08737 InChIKey JDSHMPZPIAZGSV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C08738 SMILE CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1ccc(O)cc1O[C@@]3(Oc1cc(cc(O)c21)-c1cc2ccc(O)cc2o1)c1ccc(O)cc1O C34H26O8 0 Marvin 26.1 7 2026-09-18 +C08738 InChI InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 C34H26O8 0 Marvin 26.1 7 2026-09-18 +C08738 InChIKey MJJWBJFYYRAYKU-OPKNDJPNSA-N Marvin 26.1 7 2026-09-18 +C08739 SMILE COc1c(O)cc2c(oc3c(OC)c(O)ccc23)c1OC C15H14O6 0 Marvin 26.1 7 2026-09-18 +C08739 InChI InChI=1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C08739 InChIKey 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CCC(C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O C25H34O10 0 Marvin 26.1 7 2026-09-18 +C08763 InChI InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1 C25H34O10 0 Marvin 26.1 7 2026-09-18 +C08763 InChIKey WRBGCYVAJRRQKP-STDAJNJZSA-N Marvin 26.1 7 2026-09-18 +C08764 SMILE C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@H]14 C20H26O8 0 Marvin 26.1 7 2026-09-18 +C08764 InChI InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1 C20H26O8 0 Marvin 26.1 7 2026-09-18 +C08764 InChIKey FJHVIRYYVWNHSM-FOSMHHDRSA-N Marvin 26.1 7 2026-09-18 +C08765 SMILE 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CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](O)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1ccoc1 C28H36O10 0 Marvin 26.1 7 2026-09-18 +C08767 InChI InChI=1S/C28H36O10/c1-12(29)37-18-9-17(31)27-11-36-23(34)24(18,2)15(27)8-16(30)26(4)21(27)20(32)22(33)25(3)14(13-5-6-35-10-13)7-19-28(25,26)38-19/h5-6,10,14-19,21-23,30-31,33-34H,7-9,11H2,1-4H3/t14-,15-,16+,17-,18+,19+,21-,22-,23?,24+,25+,26+,27+,28+/m0/s1 C28H36O10 0 Marvin 26.1 7 2026-09-18 +C08767 InChIKey PUNWVWPDKCBXSA-RMOQNIQOSA-N Marvin 26.1 7 2026-09-18 +C08768 SMILE CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@H](CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)c2ccoc2)[C@]11COC(=O)C[C@@H]1O C26H32O9 0 Marvin 26.1 7 2026-09-18 +C08768 InChI InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O9 0 Marvin 26.1 7 2026-09-18 +C08768 InChIKey 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26.1 7 2026-09-18 +C08781 InChI InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1 C18H18O6 0 Marvin 26.1 7 2026-09-18 +C08781 InChIKey BHRGGWSNTHQGED-QNHMRRABSA-N Marvin 26.1 7 2026-09-18 +C08782 SMILE COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O C25H28O11 0 Marvin 26.1 7 2026-09-18 +C08782 InChI InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1 C25H28O11 0 Marvin 26.1 7 2026-09-18 +C08782 InChIKey ZZKFDOQILIXHHH-OKNMSMBGSA-N Marvin 26.1 7 2026-09-18 +C08783 SMILE CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]22[C@@H](C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]2[C@@H](O)[C@@H]3O)OC1=O C25H34O9 0 Marvin 26.1 7 2026-09-18 +C08783 InChI 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Marvin 26.1 7 2026-09-18 +C08789 SMILE C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H50O4 0 Marvin 26.1 7 2026-09-18 +C08789 InChI InChI=1S/C30H50O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-24,31-32,34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24?,28+,29-,30+/m1/s1 C30H50O4 0 Marvin 26.1 7 2026-09-18 +C08789 InChIKey FPMQKXQOBKDVHF-ZGUWQJCPSA-N Marvin 26.1 7 2026-09-18 +C08790 SMILE C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C42H68O13 0 Marvin 26.1 7 2026-09-18 +C08790 InChI InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1 C42H68O13 0 Marvin 26.1 7 2026-09-18 +C08790 InChIKey FHOKVOIILRHONR-NOLKYRRZSA-N Marvin 26.1 7 2026-09-18 +C08791 SMILE C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C48H78O18 0 Marvin 26.1 7 2026-09-18 +C08791 InChI InChI=1S/C48H78O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 C48H78O18 0 Marvin 26.1 7 2026-09-18 +C08791 InChIKey UHWXBWBOPABGIG-XRSBSPCNSA-N Marvin 26.1 7 2026-09-18 +C08792 SMILE C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C48H80O18 0 Marvin 26.1 7 2026-09-18 +C08792 InChI InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 C48H80O18 0 Marvin 26.1 7 2026-09-18 +C08792 InChIKey WWDDJYHDZQBKBW-POHRRBMFSA-N Marvin 26.1 7 2026-09-18 +C08793 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C C32H46O9 0 Marvin 26.1 7 2026-09-18 +C08793 InChI InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H46O9 0 Marvin 26.1 7 2026-09-18 +C08793 InChIKey IHTCCHVMPGDDSL-IVNGUWCNSA-N 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InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H44O8 0 Marvin 26.1 7 2026-09-18 +C08797 InChIKey NDYMQXYDSVBNLL-MUYMLXPFSA-N Marvin 26.1 7 2026-09-18 +C08798 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O7 0 Marvin 26.1 7 2026-09-18 +C08798 InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H46O7 0 Marvin 26.1 7 2026-09-18 +C08798 InChIKey AOHIGMQGPFTKQX-QZPKXHNASA-N Marvin 26.1 7 2026-09-18 +C08799 SMILE CC(C)(O)C(O)CC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O8 0 Marvin 26.1 7 2026-09-18 +C08799 InChI InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 C30H46O8 0 Marvin 26.1 7 2026-09-18 +C08799 InChIKey ABNDMUIXCBUBLO-REQJDAJISA-N Marvin 26.1 7 2026-09-18 +C08800 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H42O7 0 Marvin 26.1 7 2026-09-18 +C08800 InChI InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C30H42O7 0 Marvin 26.1 7 2026-09-18 +C08800 InChIKey NISPVUDLMHQFRQ-MKIKIEMVSA-N Marvin 26.1 7 2026-09-18 +C08801 SMILE CC(C)(O)C(O)CC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H44O8 0 Marvin 26.1 7 2026-09-18 +C08801 InChI InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 C30H44O8 0 Marvin 26.1 7 2026-09-18 +C08801 InChIKey FBGLZDYMEULGSX-IDZQOQCMSA-N Marvin 26.1 7 2026-09-18 +C08802 SMILE CC(C)(O)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H44O7 0 Marvin 26.1 7 2026-09-18 +C08802 InChI InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C30H44O7 0 Marvin 26.1 7 2026-09-18 +C08802 InChIKey PIGAXYFCLPQWOD-ILFSFOJUSA-N Marvin 26.1 7 2026-09-18 +C08803 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O7 0 Marvin 26.1 7 2026-09-18 +C08803 InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H46O7 0 Marvin 26.1 7 2026-09-18 +C08803 InChIKey AOHIGMQGPFTKQX-SSGGGWRTSA-N Marvin 26.1 7 2026-09-18 +C08804 SMILE CC(C)(O)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O7 0 Marvin 26.1 7 2026-09-18 +C08804 InChI InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H48O7 0 Marvin 26.1 7 2026-09-18 +C08804 InChIKey VVBWBGOEAVGFTN-SYJGCRHZSA-N Marvin 26.1 7 2026-09-18 +C08805 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-18 +C08805 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 +C08805 InChIKey LMJMTWXDWFWZHV-CWJYERATSA-N Marvin 26.1 7 2026-09-18 +C08806 SMILE C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@H](CC1=O)C(C)(C)O C30H42O6 0 Marvin 26.1 7 2026-09-18 +C08806 InChI InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1 C30H42O6 0 Marvin 26.1 7 2026-09-18 +C08806 InChIKey MBYLRWSUZLFUTO-PQNVQGKDSA-N Marvin 26.1 7 2026-09-18 +C08807 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)CC[C@]12C C30H44O6 0 Marvin 26.1 7 2026-09-18 +C08807 InChI InChI=1S/C30H44O6/c1-25(2,35)12-11-22(33)30(8,36)23-20(32)16-29(7)21-10-9-17-18(15-19(31)24(34)26(17,3)4)27(21,5)13-14-28(23,29)6/h9,11-12,15,18,20-21,23,31-32,35-36H,10,13-14,16H2,1-8H3/b12-11+/t18-,20-,21-,23+,27+,28-,29+,30+/m1/s1 C30H44O6 0 Marvin 26.1 7 2026-09-18 +C08807 InChIKey PTCAIPUXGKZZBJ-CTYMYLBISA-N Marvin 26.1 7 2026-09-18 +C08808 SMILE CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O4 0 Marvin 26.1 7 2026-09-18 +C08808 InChI InChI=1S/C30H48O4/c1-25(2)18-9-11-21-27(5)15-13-20(29(7)16-14-24(34-29)26(3,4)33)28(27,6)17-23(32)30(21,8)19(18)10-12-22(25)31/h9,19-22,24,31,33H,10-17H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29+,30+/m1/s1 C30H48O4 0 Marvin 26.1 7 2026-09-18 +C08808 InChIKey DJFUSGZOFOKWFY-HVNJZMCDSA-N Marvin 26.1 7 2026-09-18 +C08809 SMILE CC(=O)O[C@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2C(C)(O)C(=O)\C=C\C(C)(C)O)[C@H](OC(C)=O)[C@H]1O C39H56O12 0 Marvin 26.1 7 2026-09-18 +C08809 InChI InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1 C39H56O12 0 Marvin 26.1 7 2026-09-18 +C08809 InChIKey UODJOGKPOAZZHT-OCCINUARSA-N Marvin 26.1 7 2026-09-18 +C08810 SMILE CCC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C C29H40O8 0 Marvin 26.1 7 2026-09-18 +C08810 InChI InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1 C29H40O8 0 Marvin 26.1 7 2026-09-18 +C08810 InChIKey LLPOMLNTBDOEOC-LYUHEGIFSA-N Marvin 26.1 7 2026-09-18 +C08811 SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C C27H44O7 0 Marvin 26.1 7 2026-09-18 +C08811 InChI InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 C27H44O7 0 Marvin 26.1 7 2026-09-18 +C08811 InChIKey LQGNCUXDDPRDJH-UKTRSHMFSA-N Marvin 26.1 7 2026-09-18 +C08813 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +C08813 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +C08813 InChIKey OILXMJHPFNGGTO-ZAUYPBDWSA-N Marvin 26.1 7 2026-09-18 +C08814 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 +C08814 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 +C08814 InChIKey IXVMHGVQKLDRKH-KNBKMWSGSA-N Marvin 26.1 7 2026-09-18 +C08816 SMILE C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H44O8 0 Marvin 26.1 7 2026-09-18 +C08816 InChI InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 C29H44O8 0 Marvin 26.1 7 2026-09-18 +C08816 InChIKey NEFYSBQJYCICOG-YSEUJXISSA-N Marvin 26.1 7 2026-09-18 +C08817 SMILE C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +C08817 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +C08817 InChIKey OSELKOCHBMDKEJ-JUGJNGJRSA-N Marvin 26.1 7 2026-09-18 +C08819 SMILE C[C@@H](CO)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O7 0 Marvin 26.1 7 2026-09-18 +C08819 InChI InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1 C27H44O7 0 Marvin 26.1 7 2026-09-18 +C08819 InChIKey JQNVCUBPURTQPQ-GYVHUXHASA-N Marvin 26.1 7 2026-09-18 +C08821 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +C08821 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +C08821 InChIKey OSELKOCHBMDKEJ-WGMIZEQOSA-N Marvin 26.1 7 2026-09-18 +C08823 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 +C08823 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +C08823 InChIKey VILFZDAFELACSG-CMNOFMQQSA-N Marvin 26.1 7 2026-09-18 +C08825 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +C08825 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +C08825 InChIKey LMYZQUNLYGJIHI-SPONXPENSA-N Marvin 26.1 7 2026-09-18 +C08829 SMILE CC(CO)[C@H](C)C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H46O7 0 Marvin 26.1 7 2026-09-18 +C08829 InChI 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InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 +C08835 InChIKey PJYYBCXMCWDUAZ-JJJZTNILSA-N Marvin 26.1 7 2026-09-18 +C08836 SMILE CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +C08836 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +C08836 InChIKey HCXVJBMSMIARIN-KEJCWXRGSA-N Marvin 26.1 7 2026-09-18 +C08837 SMILE CC(=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C21H30O5 0 Marvin 26.1 7 2026-09-18 +C08837 InChI InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +C08837 InChIKey VNLQNGYIXVTQRR-NQPIQAHSSA-N Marvin 26.1 7 2026-09-18 +C08838 SMILE CC(C)[C@@H](O)C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O7 0 Marvin 26.1 7 2026-09-18 +C08838 InChI InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C27H44O7 0 Marvin 26.1 7 2026-09-18 +C08838 InChIKey UMMBJCYNGLCGEF-OAUIFJKNSA-N Marvin 26.1 7 2026-09-18 +C08839 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O 0 Marvin 26.1 7 2026-09-18 +C08839 InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +C08839 InChIKey YSKVBPGQYRAUQO-UZSYLJJSSA-N Marvin 26.1 7 2026-09-18 +C08840 SMILE CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +C08840 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +C08840 InChIKey JZVFJDZBLUFKCA-FXIAWGAOSA-N Marvin 26.1 7 2026-09-18 +C08841 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +C08841 InChI 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InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-30,32-33H,7-8,11H2,1-6H3/p-2 C26H28O8 -2 Marvin 26.1 7 2026-09-18 +C09004 InChIKey KFOIHZFXWKXAHE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C09005 SMILE COc1cc2OC(C)(C)C=Cc2cc1C(C)=O C14H16O3 0 Marvin 26.1 7 2026-09-18 +C09005 InChI InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 C14H16O3 0 Marvin 26.1 7 2026-09-18 +C09005 InChIKey WXVLCNREBFDEKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09006 SMILE CC(=O)c1cc2C=CC(C)(C)Oc2cc1O C13H14O3 0 Marvin 26.1 7 2026-09-18 +C09006 InChI InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 C13H14O3 0 Marvin 26.1 7 2026-09-18 +C09006 InChIKey SVUVYHFYZBCYRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09007 SMILE O=C1C=C(CCc2ccccc2)Oc2ccccc12 C17H14O2 0 Marvin 26.1 7 2026-09-18 +C09007 InChI InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2 C17H14O2 0 Marvin 26.1 7 2026-09-18 +C09007 InChIKey VNZNWFQJBFLELF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09008 SMILE O=C1Oc2ccccc2C2=C1C(=O)c1ccccc1O2 C16H8O4 0 Marvin 26.1 7 2026-09-18 +C09008 InChI InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H C16H8O4 0 Marvin 26.1 7 2026-09-18 +C09008 InChIKey RFWULRHBGYKEEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09009 SMILE COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2C=CC(C)(C)Oc2c(C(=O)C(C)C)c1[O-] C26H29O8 -1 Marvin 26.1 7 2026-09-18 +C09009 InChI InChI=1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3/p-1 C26H29O8 -1 Marvin 26.1 7 2026-09-18 +C09009 InChIKey BYAZINICHUCWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C09010 SMILE COc1c2C(=O)C=C(C)Oc2c(OC)c2occc12 C14H12O5 0 Marvin 26.1 7 2026-09-18 +C09010 InChI 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InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1 C16H18O5 0 Marvin 26.1 7 2026-09-18 +C09016 InChIKey DGFLRNOCLJGHLY-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C09017 SMILE COc1ccc2C=CC(C)(C)Oc2c1 C12H14O2 0 Marvin 26.1 7 2026-09-18 +C09017 InChI InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 C12H14O2 0 Marvin 26.1 7 2026-09-18 +C09017 InChIKey CPTJXGLQLVPIGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09018 SMILE COc1cc2OC(C)(C)C=Cc2cc1OC C13H16O3 0 Marvin 26.1 7 2026-09-18 +C09018 InChI InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 C13H16O3 0 Marvin 26.1 7 2026-09-18 +C09018 InChIKey PTIDGSWTMLSGAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09019 SMILE CC(=O)N1[C@@H]2CC[C@@]34CCO[C@@]33N(CC[C@@]23c2ccccc12)CCC4 C21H26N2O2 0 Marvin 26.1 7 2026-09-18 +C09019 InChI InChI=1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1 C21H26N2O2 0 Marvin 26.1 7 2026-09-18 +C09019 InChIKey APHMCINPFLAAQH-NCYKPQTJSA-N Marvin 26.1 7 2026-09-18 +C09020 SMILE COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1[nH+]c(cc3c4cc(O)ccc4n([C@@H]2C)c13)C([O-])=O C22H20N2O7 0 Marvin 26.1 7 2026-09-18 +C09020 InChI InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1 C22H20N2O7 0 Marvin 26.1 7 2026-09-18 +C09020 InChIKey DJWXVEDJWPDUBQ-DEALGVFLSA-N Marvin 26.1 7 2026-09-18 +C09021 SMILE C\C=C1\C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1C2CO C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +C09021 InChI InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/p+1/b12-3-/t14-,16?,18-/m1/s1 C20H25N2O2 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InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +C09024 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-18 +C09025 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +C09025 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +C09025 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-18 +C09026 SMILE COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C09026 InChI InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 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InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2 C20H15N3O 0 Marvin 26.1 7 2026-09-18 +C09032 InChIKey FACXQEOSOVJIPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09033 SMILE OC[C@H](C=C)[C@H]1CC[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C09033 InChI InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13-,14-,18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C09033 InChIKey RYMNVEAAYOFGCI-DEYYWGMASA-O Marvin 26.1 7 2026-09-18 +C09034 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CC[C@@H]4OC(=O)C[C@@]4(C1)[C@@H]23 C21H23N2O4 1 Marvin 26.1 7 2026-09-18 +C09034 InChI InChI=1S/C21H22N2O4/c1-26-18(25)12-10-20-11-16(24)27-15(20)6-8-23-9-7-21(19(20)23)13-4-2-3-5-14(13)22-17(12)21/h2-5,15,19,22H,6-11H2,1H3/p+1/t15-,19-,20-,21-/m0/s1 C21H23N2O4 1 Marvin 26.1 7 2026-09-18 +C09034 InChIKey SXLKMYFJLWDXFU-ZEWNOJEFSA-O Marvin 26.1 7 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InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17-,20-/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +C09037 InChIKey DTDADHMBRZKXSC-GKASHWOUSA-O Marvin 26.1 7 2026-09-18 +C09038 SMILE CCC(=O)N1[C@@H]2CC[C@]34CCO[C@@]33N(CC[C@@]23c2cc(OC)c(OC)c(O)c12)CCC4 C24H32N2O5 0 Marvin 26.1 7 2026-09-18 +C09038 InChI InChI=1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/t17-,22-,23-,24+/m1/s1 C24H32N2O5 0 Marvin 26.1 7 2026-09-18 +C09038 InChIKey BJYVZJQGRUSSBS-BMZZKGLRSA-N Marvin 26.1 7 2026-09-18 +C09039 SMILE COC(=O)C1(CO)[C@H]2C[C@H]([NH2+]C\C2=C/C)[C@@]23Nc4ccccc4[C@@]12CCO3 C21H27N2O4 1 Marvin 26.1 7 2026-09-18 +C09039 InChI InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3+/t15-,17-,19?,20-,21-/m0/s1 C21H27N2O4 1 Marvin 26.1 7 2026-09-18 +C09039 InChIKey OQJSSGHGITUGKL-ZJADWROOSA-O Marvin 26.1 7 2026-09-18 +C09040 SMILE COC(=O)[C@@H]1C[C@]23CCC[NH+]4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3 C22H27N2O3 1 Marvin 26.1 7 2026-09-18 +C09040 InChI InChI=1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/p+1/t16-,19-,20+,21+,22+/m0/s1 C22H27N2O3 1 Marvin 26.1 7 2026-09-18 +C09040 InChIKey XGYZDZNXCXHGBV-WVCANSMHSA-O Marvin 26.1 7 2026-09-18 +C09041 SMILE COc1cccc2c1N([C@@H]1C[C@H]3CC[NH+]4CC[C@@]21[C@H]4\C3=C\C)C(C)=O C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +C09041 InChI InChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/b15-4+/t14-,18-,20-,21-/m1/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +C09041 InChIKey CCNTUVFHVFQEJI-ULBRXFQASA-O Marvin 26.1 7 2026-09-18 +C09042 SMILE CC[C@@]12CCC[NH+]3CC[C@@]4([C@@H](CC1)N(C(C)=O)c1c4cccc1OC)[C@@H]23 C22H31N2O2 1 Marvin 26.1 7 2026-09-18 +C09042 InChI InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/t18-,20-,21-,22-/m1/s1 C22H31N2O2 1 Marvin 26.1 7 2026-09-18 +C09042 InChIKey ARQOGCYMPUOVHK-ZHHKINOHSA-O Marvin 26.1 7 2026-09-18 +C09043 SMILE C[NH+](C)CCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CC[NH+]3C C33H44N4 2 Marvin 26.1 7 2026-09-18 +C09043 InChI InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/t25-,28-,29-,32+,33+/m0/s1 C33H44N4 2 Marvin 26.1 7 2026-09-18 +C09043 InChIKey RTHNIWHULJBNTJ-BXFVMDGOSA-P Marvin 26.1 7 2026-09-18 +C09044 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1C C16H13O5 -1 Marvin 26.1 7 2026-09-18 +C09044 InChI InChI=1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3/p-1 C16H13O5 -1 Marvin 26.1 7 2026-09-18 +C09044 InChIKey RWYDRASBOZUJPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C09045 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CC(=O)C[C@](C1)([C@H](C)O)[C@@H]23 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C09045 InChI InChI=1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/p+1/t12-,19-,20-,21-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C09045 InChIKey CQSFDKICYDHRGT-XSGSXHBCSA-O Marvin 26.1 7 2026-09-18 +C09046 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5cc(OC)c(OC)cc5nc4c3C[C@H]12 C23H24N2O5 0 Marvin 26.1 7 2026-09-18 +C09046 InChI InChI=1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/t12-,14-,16-/m0/s1 C23H24N2O5 0 Marvin 26.1 7 2026-09-18 +C09046 InChIKey TWZUULCDVYYPNU-NOLJZWGESA-N Marvin 26.1 7 2026-09-18 +C09047 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +C09047 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +C09047 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C09048 SMILE CC1=CC(=O)c2c(O1)c1C=CC(C)(C)Oc1c1C=CC(C)(C)Oc21 C20H20O4 0 Marvin 26.1 7 2026-09-18 +C09048 InChI InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3 C20H20O4 0 Marvin 26.1 7 2026-09-18 +C09048 InChIKey CUFLINMPEWUGEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09049 SMILE COc1c2C(=O)C=C(C)Oc2cc2occc12 C13H10O4 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/p+1/t14-,19+,20+/m1/s1 C20H25N2O 1 Marvin 26.1 7 2026-09-18 +C09051 InChIKey ZSWYXBSEVUNDFU-UAOJZALGSA-O Marvin 26.1 7 2026-09-18 +C09052 SMILE CC1=N[C@H](C(=O)c2c[nH]c3ccccc23)[C@](C)(C1)C=C C17H18N2O 0 Marvin 26.1 7 2026-09-18 +C09052 InChI InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1 C17H18N2O 0 Marvin 26.1 7 2026-09-18 +C09052 InChIKey WQTYIKZACFUZJB-SJORKVTESA-N Marvin 26.1 7 2026-09-18 +C09053 SMILE CC(C)=CCc1c2C=CC(=O)Oc2c(O)c2occc12 C16H14O4 0 Marvin 26.1 7 2026-09-18 +C09053 InChI InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3 C16H14O4 0 Marvin 26.1 7 2026-09-18 +C09053 InChIKey KDXVVZMYSLWJMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09054 SMILE CN1CCc2c([nH]c3ccccc23)C1C=C(C)C C16H20N2 0 Marvin 26.1 7 2026-09-18 +C09054 InChI 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InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,43-,44-/m0/s1 C40H48N4O2 2 Marvin 26.1 7 2026-09-18 +C09085 InChIKey HVWCEUHZKLPKRE-VBHUBWESSA-N Marvin 26.1 7 2026-09-18 +C09086 SMILE CCC(C)C(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(COC(C)=O)=C[C@H]3[C@@H]1C2(C)C C27H38O7 0 Marvin 26.1 7 2026-09-18 +C09086 InChI InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1 C27H38O7 0 Marvin 26.1 7 2026-09-18 +C09086 InChIKey QOSLYAARSBMQOF-NBJLYKDOSA-N Marvin 26.1 7 2026-09-18 +C09087 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C([O-])=O C20H31O4 -1 Marvin 26.1 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InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1 C32H42O7 0 Marvin 26.1 7 2026-09-18 +C09091 InChIKey HZIPPZZEKIZPCY-PYANXVGJSA-N Marvin 26.1 7 2026-09-18 +C09092 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O C20H30O 0 Marvin 26.1 7 2026-09-18 +C09092 InChI InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +C09092 InChIKey QXNWVJOHUAQHLM-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +C09093 SMILE CC(C)C1=C2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](C)[C@@H]3CC[C@H](CO)\C3=C\[C@@]2(C)CC1 C26H42O8 0 Marvin 26.1 7 2026-09-18 +C09093 InChI InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1 C26H42O8 0 Marvin 26.1 7 2026-09-18 +C09093 InChIKey FQPATHNUIPAADA-BXJVKJQWSA-N Marvin 26.1 7 2026-09-18 +C09094 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 +C09094 InChI InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ C20H34O 0 Marvin 26.1 7 2026-09-18 +C09094 InChIKey OJISWRZIEWCUBN-QIRCYJPOSA-N Marvin 26.1 7 2026-09-18 +C09095 SMILE C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C C36H36O10 0 Marvin 26.1 7 2026-09-18 +C09095 InChI InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36?/m1/s1 C36H36O10 0 Marvin 26.1 7 2026-09-18 +C09095 InChIKey OTTFLYUONKAFGT-OYSGWTEZSA-N Marvin 26.1 7 2026-09-18 +C09096 SMILE CCCCC\C=C\C=C\C(=O)O[C@@H]1[C@@H](C)[C@@]23OC4(O[C@H]([C@@H]2[C@@H]2O[C@]2(CO)[C@@H](O)[C@@]2(O)[C@H]3C=C(C)C2=O)[C@]1(O4)C(C)=C)c1ccccc1 C37H44O10 0 Marvin 26.1 7 2026-09-18 +C09096 InChI InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h10-19,23,25,27,29-32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1 C37H44O10 0 Marvin 26.1 7 2026-09-18 +C09096 InChIKey OBYWPUMYSJSSFH-GCWWINTLSA-N Marvin 26.1 7 2026-09-18 +C09097 SMILE CN1CC[C@]2([C@@H]1Nc1ccccc21)[C@]12CC[NH+](C)[C@H]1N(C)c1ccccc21 C23H29N4 1 Marvin 26.1 7 2026-09-18 +C09097 InChI InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/p+1/t20-,21+,22+,23+/m1/s1 C23H29N4 1 Marvin 26.1 7 2026-09-18 +C09097 InChIKey GSQUXSFTXJRLQJ-LDVJMBRRSA-O Marvin 26.1 7 2026-09-18 +C09098 SMILE O=C1C=Cc2nccc3c4ccccc4n1c23 C14H8N2O 0 Marvin 26.1 7 2026-09-18 +C09098 InChI InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H C14H8N2O 0 Marvin 26.1 7 2026-09-18 +C09098 InChIKey ZERVJPYNQLONEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09099 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O10 0 Marvin 26.1 7 2026-09-18 +C09099 InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 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InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/m1/s1 C34H36O7 0 Marvin 26.1 7 2026-09-18 +C09113 InChIKey GIMKEHNOTHXONN-NXBFFCPZSA-N Marvin 26.1 7 2026-09-18 +C09114 SMILE C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O C24H30O13 0 Marvin 26.1 7 2026-09-18 +C09114 InChI InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20+,22+,23+,24+/m0/s1 C24H30O13 0 Marvin 26.1 7 2026-09-18 +C09114 InChIKey QGWDZDZECYBAPW-KPCMHIKZSA-N Marvin 26.1 7 2026-09-18 +C09115 SMILE 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InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1 C26H36O11 0 Marvin 26.1 7 2026-09-18 +C09132 InChIKey SJBDVPKAXKLGPV-UKNYEQEFSA-N Marvin 26.1 7 2026-09-18 +C09133 SMILE CN1CC[C@@]2([C@H]1Nc1ccccc21)[C@@]12CCN(C)[C@@H]1Nc1ccccc21 C22H26N4 0 Marvin 26.1 7 2026-09-18 +C09133 InChI InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1 C22H26N4 0 Marvin 26.1 7 2026-09-18 +C09133 InChIKey HOYXPMHLHJOGHD-FNAHDJPLSA-N Marvin 26.1 7 2026-09-18 +C09134 SMILE C[C@@H]1[C@@H](OC(=O)\C=C\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C C38H38O10 0 Marvin 26.1 7 2026-09-18 +C09134 InChI InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1 C38H38O10 0 Marvin 26.1 7 2026-09-18 +C09134 InChIKey DLEDLHFNQDHEOJ-HBJWEEFJSA-N Marvin 26.1 7 2026-09-18 +C09135 SMILE CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C C32H48O8 0 Marvin 26.1 7 2026-09-18 +C09135 InChI InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 +C09135 InChIKey SNFRINMTRPQQLE-JQWAAABSSA-N Marvin 26.1 7 2026-09-18 +C09136 SMILE 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InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21+,22-,23+,26-,27-,29+,30-/m1/s1 C30H40O7 0 Marvin 26.1 7 2026-09-18 +C09143 InChIKey ALKHEZOKTHCOBM-MGZHOKCZSA-N Marvin 26.1 7 2026-09-18 +C09144 SMILE CC=C1C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56CC[N@@+]7(C)C\C(=C\C)[C@H](C[C@@H]57)C5=CN(c7ccccc37)[C@]41O[C@@]265 C40H44N4O 2 Marvin 26.1 7 2026-09-18 +C09144 InChI InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1 C40H44N4O 2 Marvin 26.1 7 2026-09-18 +C09144 InChIKey DWELRYDMYVJVSL-TUHIATKQSA-N Marvin 26.1 7 2026-09-18 +C09145 SMILE C[C@H]1C[C@@H](O[C@@]11CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12)C=C(C)C C25H36O4 0 Marvin 26.1 7 2026-09-18 +C09145 InChI InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-18 +C09145 InChIKey MWYYLZRWWNBROW-BDZRSQQBSA-N Marvin 26.1 7 2026-09-18 +C09146 SMILE CC[C@]12CCC[NH+]3CCc4c([C@@H]13)n([C@H](O)C2)c1ccccc41 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C09146 InChI InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18+,19-/m1/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C09146 InChIKey HONLKDDLTAZVQV-NZSAHSFTSA-O Marvin 26.1 7 2026-09-18 +C09147 SMILE CCCC1=CC(=O)Oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 C22H26O5 0 Marvin 26.1 7 2026-09-18 +C09147 InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 C22H26O5 0 Marvin 26.1 7 2026-09-18 +C09147 InChIKey NIDRYBLTWYFCFV-FMTVUPSXSA-N Marvin 26.1 7 2026-09-18 +C09148 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 C20H30O2 0 Marvin 26.1 7 2026-09-18 +C09148 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +C09148 InChIKey QOWLIQGNZBOQNG-JECYIRHJSA-N Marvin 26.1 7 2026-09-18 +C09149 SMILE CC[C@@]12CCC[NH+]3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41 C19H23N2O 1 Marvin 26.1 7 2026-09-18 +C09149 InChI InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/p+1/t18-,19+/m1/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-18 +C09149 InChIKey WYJAPUKIYAZSEM-MOPGFXCFSA-O Marvin 26.1 7 2026-09-18 +C09150 SMILE C[C@@]1(CC([O-])=O)CC[C@@]2(O1)C(C=O)=CC[C@H]1C(C)(C)CCC[C@]21C C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C09150 InChI InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/p-1/t15-,18-,19-,20+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C09150 InChIKey ATEDUZJBBLDWGB-MVJPYGJCSA-M Marvin 26.1 7 2026-09-18 +C09151 SMILE C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1 C20H22O7 0 Marvin 26.1 7 2026-09-18 +C09151 InChI InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 C20H22O7 0 Marvin 26.1 7 2026-09-18 +C09151 InChIKey TXOMRNMZLZXJQP-ZQTGRHRJSA-N Marvin 26.1 7 2026-09-18 +C09152 SMILE COC(=O)C1(CO)[C@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)C\C2=C\C C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +C09152 InChI InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +C09152 InChIKey AFJPGVUCVDCFPM-OBYWIAIFSA-N Marvin 26.1 7 2026-09-18 +C09153 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O C38H60O9 0 Marvin 26.1 7 2026-09-18 +C09153 InChI InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1 C38H60O9 0 Marvin 26.1 7 2026-09-18 +C09153 InChIKey DYHBGVHTKOPQDM-SGPTVBMASA-N Marvin 26.1 7 2026-09-18 +C09154 SMILE Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 C17H14N2 0 Marvin 26.1 7 2026-09-18 +C09154 InChI InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-18 +C09154 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09155 SMILE C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C C20H28O6 0 Marvin 26.1 7 2026-09-18 +C09155 InChI InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 +C09155 InChIKey QGVLYPPODPLXMB-UBTYZVCOSA-N Marvin 26.1 7 2026-09-18 +C09156 SMILE COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1\C(CN2C)=C/C)c1cc2[nH]c3c(CC[NH+]4C[C@H]5C[C@H]([C@@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)c2cc1OC C43H53N4O6 1 Marvin 26.1 7 2026-09-18 +C09156 InChI InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/p+1/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1 C43H53N4O6 1 Marvin 26.1 7 2026-09-18 +C09156 InChIKey UIEKMUULTFWIHX-JXLNMTOASA-O Marvin 26.1 7 2026-09-18 +C09157 SMILE CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1OC(=O)C(\C)=C\C)C2(C)C C35H52O8 0 Marvin 26.1 7 2026-09-18 +C09157 InChI InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 C35H52O8 0 Marvin 26.1 7 2026-09-18 +C09157 InChIKey QWYNFKKVBDGBLL-KFWZAFQTSA-N Marvin 26.1 7 2026-09-18 +C09158 SMILE COc1c2C=CC(C)(C)Oc2c2C(=CC(=O)Oc2c1C(=O)C(\C)=C\C)c1ccccc1 C26H24O5 0 Marvin 26.1 7 2026-09-18 +C09158 InChI InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ C26H24O5 0 Marvin 26.1 7 2026-09-18 +C09158 InChIKey PMBLOLOJQZPEND-GIDUJCDVSA-N Marvin 26.1 7 2026-09-18 +C09159 SMILE C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C09159 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/p-1/t15-,16+,18+,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C09159 InChIKey MHVJRKBZMUDEEV-APQLOABGSA-M Marvin 26.1 7 2026-09-18 +C09160 SMILE CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=N C16H16N3O -1 Marvin 26.1 7 2026-09-18 +C09160 InChI InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/p-1/t10-,14-/m1/s1 C16H16N3O -1 Marvin 26.1 7 2026-09-18 +C09160 InChIKey GENAHGKEFJLNJB-QMTHXVAHSA-M Marvin 26.1 7 2026-09-18 +C09161 SMILE C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C C37H50O9 0 Marvin 26.1 7 2026-09-18 +C09161 InChI InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 C37H50O9 0 Marvin 26.1 7 2026-09-18 +C09161 InChIKey IAPHKDDUYAWCMB-FSMYGLCCSA-N Marvin 26.1 7 2026-09-18 +C09162 SMILE CC(C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(C)C C31H38N5O5 -1 Marvin 26.1 7 2026-09-18 +C09162 InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/p-1/t19-,23-,24+,26+,30-,31+/m1/s1 C31H38N5O5 -1 Marvin 26.1 7 2026-09-18 +C09162 InChIKey UJYGDMFEEDNVBF-OGGGUQDZSA-M Marvin 26.1 7 2026-09-18 +C09163 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2cc1O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C09163 InChI InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C09163 InChIKey ATHWSPHADLLZSS-PXNSSMCTSA-M Marvin 26.1 7 2026-09-18 +C09164 SMILE CC(C)[C@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C35H38N5O5 -1 Marvin 26.1 7 2026-09-18 +C09164 InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/p-1/t23-,27-,28+,29+,34-,35+/m1/s1 C35H38N5O5 -1 Marvin 26.1 7 2026-09-18 +C09164 InChIKey HEFIYUQVAZFDEE-MKTPKCENSA-M Marvin 26.1 7 2026-09-18 +C09165 SMILE CC(C)(C=C)C1=Cc2cc3ccoc3cc2OC1=O C16H14O3 0 Marvin 26.1 7 2026-09-18 +C09165 InChI InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 C16H14O3 0 Marvin 26.1 7 2026-09-18 +C09165 InChIKey FYCCCUNGXGKNJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09166 SMILE OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c4ccoc4)[C@H]1CCC=C2C(=O)O3 C20H20O6 0 Marvin 26.1 7 2026-09-18 +C09166 InChI InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +C09166 InChIKey GQRWYOWPTLFVDK-AFJOWOCMSA-N Marvin 26.1 7 2026-09-18 +C09167 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](C)(O[C@@]2(O)[C@@H]2CCCN2C1=O)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C30H36N5O5 -1 Marvin 26.1 7 2026-09-18 +C09167 InChI InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/p-1/t18-,22-,23+,24+,29-,30+/m1/s1 C30H36N5O5 -1 Marvin 26.1 7 2026-09-18 +C09167 InChIKey NESVMZOPWPCFAU-ZPRCMDFASA-M Marvin 26.1 7 2026-09-18 +C09168 SMILE O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)c1ccoc1 C20H22O7 0 Marvin 26.1 7 2026-09-18 +C09168 InChI InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1 C20H22O7 0 Marvin 26.1 7 2026-09-18 +C09168 InChIKey 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InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C38H60O18 0 Marvin 26.1 7 2026-09-18 +C09189 InChIKey UEDUENGHJMELGK-HYDKPPNVSA-N Marvin 26.1 7 2026-09-18 +C09190 SMILE CC1=C[C@H](O\C=C2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CC[C@@H]4O)OC1=O C19H22O6 0 Marvin 26.1 7 2026-09-18 +C09190 InChI InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 C19H22O6 0 Marvin 26.1 7 2026-09-18 +C09190 InChIKey VOFXXOPWCBSPAA-KCNJUGRMSA-N Marvin 26.1 7 2026-09-18 +C09191 SMILE C[C@@H]1CC[C@H](CC1=O)C(C)(C)[NH2+]CCc1c[nH]c2ccccc12 C20H29N2O 1 Marvin 26.1 7 2026-09-18 +C09191 InChI InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/t14-,16-/m1/s1 C20H29N2O 1 Marvin 26.1 7 2026-09-18 +C09191 InChIKey YKGQTGZOJCRHNO-GDBMZVCRSA-O Marvin 26.1 7 2026-09-18 +C09192 SMILE C[C@H]1[C@@H]2CCCCCCCCCCCCC\C=C/C34O[C@@H]5[C@@H]6[C@@H]7O[C@]7(CO)[C@@H](O)[C@@](O)([C@@H]2[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C)C1=O C36H54O8 0 Marvin 26.1 7 2026-09-18 +C09192 InChI InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1 C36H54O8 0 Marvin 26.1 7 2026-09-18 +C09192 InChIKey WMCDWPXXDIUVBI-VUJIPGEVSA-N Marvin 26.1 7 2026-09-18 +C09193 SMILE CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)c(cc45)[C@H]4C[C@@H]5C([C@@H](Cc6c4[nH]c4ccccc64)[NH2+]C\C5=C\C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC C42H52N4O5 2 Marvin 26.1 7 2026-09-18 +C09193 InChI InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-16-29(35(49-3)18-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/p+2/b24-7-/t22-,23-,27-,30+,34+,36?,39-,42+/m0/s1 C42H52N4O5 2 Marvin 26.1 7 2026-09-18 +C09193 InChIKey PIUQMWWFBLVDEE-WNZMBYOVSA-P Marvin 26.1 7 2026-09-18 +C09194 SMILE CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O C20H26O3 0 Marvin 26.1 7 2026-09-18 +C09194 InChI InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 +C09194 InChIKey FNNZMRSRVYUVQT-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +C09195 SMILE CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)[NH2+]C\C7=C\C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC C42H52N4O5 2 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1 C19H27N2O 1 Marvin 26.1 7 2026-09-18 +C09197 InChIKey FAQGZHFLASTWAV-RWANUPMISA-O Marvin 26.1 7 2026-09-18 +C09198 SMILE CCCCC\C=C\C=C\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C C30H40O8 0 Marvin 26.1 7 2026-09-18 +C09198 InChI InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 C30H40O8 0 Marvin 26.1 7 2026-09-18 +C09198 InChIKey CZCPFHFUOUQBDL-NBYZGKQKSA-N Marvin 26.1 7 2026-09-18 +C09200 SMILE CC[C@@H]1C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1CO[C@@H]([C@@H]([C@H]2C[C@@H]5N(CCc6c5[nH]c5ccccc65)C\C2=C\C)C(=O)OC)N([C@H]31)c1ccccc41 C40H49N4O3 1 Marvin 26.1 7 2026-09-18 +C09200 InChI InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1 C40H49N4O3 1 Marvin 26.1 7 2026-09-18 +C09200 InChIKey ISDWYSGTYITCHG-OCNKQYNFSA-O Marvin 26.1 7 2026-09-18 +C09201 SMILE C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(COC(=O)Cc4ccc(O)cc4)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C(C)=C C36H38O8 0 Marvin 26.1 7 2026-09-18 +C09201 InChI InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1 C36H38O8 0 Marvin 26.1 7 2026-09-18 +C09201 InChIKey WWZMXEIBZCEIFB-BNTGGEEQSA-N Marvin 26.1 7 2026-09-18 +C09202 SMILE CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C([C@@H](O)C[C@]13C)C(=O)OC4)[C@@H]2O C20H24O7 0 Marvin 26.1 7 2026-09-18 +C09202 InChI InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C20H24O7 0 Marvin 26.1 7 2026-09-18 +C09202 InChIKey PUJWFVBVNFXCHZ-SQEQANQOSA-N Marvin 26.1 7 2026-09-18 +C09203 SMILE CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1cc(OC)ccc31 C20H27N2O4 1 Marvin 26.1 7 2026-09-18 +C09203 InChI InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/p+1/t12-,13+,15-,16+,18-,20+/m1/s1 C20H27N2O4 1 Marvin 26.1 7 2026-09-18 +C09203 InChIKey RIHQHYIWKHVLRH-XKTBTPLDSA-O Marvin 26.1 7 2026-09-18 +C09204 SMILE CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09204 InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09204 InChIKey DFBIRQPKNDILPW-CIVMWXNOSA-N Marvin 26.1 7 2026-09-18 +C09205 SMILE C[C@H](CCC[C@]1(C)OC\C(CC[C@H]1O)=C\CO)C(=O)CC=C(C)C C20H34O4 0 Marvin 26.1 7 2026-09-18 +C09205 InChI InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1 C20H34O4 0 Marvin 26.1 7 2026-09-18 +C09205 InChIKey XRDHAXIOHKTIGF-JECBFZOVSA-N Marvin 26.1 7 2026-09-18 +C09206 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +C09206 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +C09206 InChIKey WNBCMONIPIJTSB-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 +C09207 SMILE C[NH+]1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C([O-])=[NH+]c2ccccc12 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +C09207 InChI InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/p+1/t11-,13?,15+,16+,17-,19-,20-/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +C09207 InChIKey NFYYATWFXNPTRM-ICFOCEFXSA-O Marvin 26.1 7 2026-09-18 +C09208 SMILE COc1c2N(C)[C@@H]3C=C[C@@]45CC(=O)O[C@@]44[NH+](CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5 C37H41N4O7 1 Marvin 26.1 7 2026-09-18 +C09208 InChI InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+1/t25-,33-,34-,35-,36+,37+/m1/s1 C37H41N4O7 1 Marvin 26.1 7 2026-09-18 +C09208 InChIKey SFSFAWRKKRGBKI-ZLEWMSNTSA-O Marvin 26.1 7 2026-09-18 +C09209 SMILE Cc1[nH+]ccc2c3ccccc3[nH]c12 C12H11N2 1 Marvin 26.1 7 2026-09-18 +C09209 InChI InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3/p+1 C12H11N2 1 Marvin 26.1 7 2026-09-18 +C09209 InChIKey PSFDQSOCUJVVGF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09210 SMILE CC(C)(O)[C@H]1Cc2c(O1)ccc1C=CC(=O)Oc21 C14H14O4 0 Marvin 26.1 7 2026-09-18 +C09210 InChI InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1 C14H14O4 0 Marvin 26.1 7 2026-09-18 +C09210 InChIKey YRAQEMCYCSSHJG-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +C09211 SMILE CN1CC[C@@]2([C@H]1Nc1ccccc21)[C@]12CCN(C)[C@H]1Nc1c2cccc1[C@]12CC[NH+](C)[C@H]1Nc1ccccc21 C33H39N6 1 Marvin 26.1 7 2026-09-18 +C09211 InChI InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+1/t28-,29+,30-,31-,32-,33+/m1/s1 C33H39N6 1 Marvin 26.1 7 2026-09-18 +C09211 InChIKey DPVWJPVYOXKFRQ-BDMNMGLZSA-O Marvin 26.1 7 2026-09-18 +C09212 SMILE Oc1cccc2n3C(=O)C=Cc4nccc(c34)c12 C14H8N2O2 0 Marvin 26.1 7 2026-09-18 +C09212 InChI InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H C14H8N2O2 0 Marvin 26.1 7 2026-09-18 +C09212 InChIKey KXFAUPPCQVBDBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09213 SMILE C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H18N2O2 0 Marvin 26.1 7 2026-09-18 +C09213 InChI InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 C14H18N2O2 0 Marvin 26.1 7 2026-09-18 +C09213 InChIKey AOHCBEAZXHZMOR-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C09214 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12 C20H27N2O 1 Marvin 26.1 7 2026-09-18 +C09214 InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-18 +C09214 InChIKey HSIBGVUMFOSJPD-NXWOVTFFSA-O Marvin 26.1 7 2026-09-18 +C09215 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccccc12 C19H25N2 1 Marvin 26.1 7 2026-09-18 +C09215 InChI InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13-,16-,19-/m0/s1 C19H25N2 1 Marvin 26.1 7 2026-09-18 +C09215 InChIKey LRLCVRYKAFDXKU-DYIBVVGTSA-O Marvin 26.1 7 2026-09-18 +C09216 SMILE COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O C19H12O7 0 Marvin 26.1 7 2026-09-18 +C09216 InChI InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 C19H12O7 0 Marvin 26.1 7 2026-09-18 +C09216 InChIKey JRHMMVBOTXEHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09217 SMILE CC[C@H]1[C@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +C09217 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +C09217 InChIKey CJDRUOGAGYHKKD-JZQIZOIBSA-O Marvin 26.1 7 2026-09-18 +C09218 SMILE CC[C@@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O9 2 Marvin 26.1 7 2026-09-18 +C09218 InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1 C46H60N4O9 2 Marvin 26.1 7 2026-09-18 +C09218 InChIKey JXLYSJRDGCGARV-DVOOFMKJSA-P Marvin 26.1 7 2026-09-18 +C09219 SMILE CC[C@]12C[NH+]3C[C@@H](C[C@@](C(=O)OC)(c4[nH]c5ccccc5c4CC3)c3cc4c(cc3OC)N(C)[C@@H]3[C@]44CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]1O2 C46H58N4O9 2 Marvin 26.1 7 2026-09-18 +C09219 InChI InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1 C46H58N4O9 2 Marvin 26.1 7 2026-09-18 +C09219 InChIKey LPGWZGMPDKDHEP-HLTPFJCJSA-P Marvin 26.1 7 2026-09-18 +C09220 SMILE CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4ccccc34)c2C=C1 C23H25NO 0 Marvin 26.1 7 2026-09-18 +C09220 InChI InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 C23H25NO 0 Marvin 26.1 7 2026-09-18 +C09220 InChIKey HTNVFUBCWIYPJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09221 SMILE COc1cc(CCCCCc2ccccc2)c2C(=O)C(=O)[N-]c2c1OC C21H22NO4 -1 Marvin 26.1 7 2026-09-18 +C09221 InChI InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)/p-1 C21H22NO4 -1 Marvin 26.1 7 2026-09-18 +C09221 InChIKey YRBBTNSJJXHMPP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C09222 SMILE O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O C19H19NO2 0 Marvin 26.1 7 2026-09-18 +C09222 InChI InChI=1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22) C19H19NO2 0 Marvin 26.1 7 2026-09-18 +C09222 InChIKey FHHUFXFTSWTUMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09223 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1CC(=O)C=C2 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C09223 InChI InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C09223 InChIKey HDNHBCSWFYFPAN-IRXDYDNUSA-O Marvin 26.1 7 2026-09-18 +C09224 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1CC(=O)CC2 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C09224 InChI InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C09224 InChIKey DAHIQPJTGIHDGO-IRXDYDNUSA-O Marvin 26.1 7 2026-09-18 +C09225 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1C[C@H](O)CC2 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +C09225 InChI InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/p+1/t13-,16+,17+/m1/s1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +C09225 InChIKey KPMLOZVRLWHOBN-COXVUDFISA-O Marvin 26.1 7 2026-09-18 +C09226 SMILE CC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-18 +C09226 InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-18 +C09226 InChIKey LELBFTMXCIIKKX-QVRQZEMUSA-O Marvin 26.1 7 2026-09-18 +C09227 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C([O-])=[NH+]c1ccccc41 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C09227 InChI InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C09227 InChIKey JMIAZDVHNCCPDM-DAFCLMLCSA-O Marvin 26.1 7 2026-09-18 +C09228 SMILE COc1cc(C=O)cc2c1[nH]c1ccccc21 C14H11NO2 0 Marvin 26.1 7 2026-09-18 +C09228 InChI InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 C14H11NO2 0 Marvin 26.1 7 2026-09-18 +C09228 InChIKey FWNZQNAJETXQPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09229 SMILE CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 C29H36N4 2 Marvin 26.1 7 2026-09-18 +C09229 InChI InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/t18-,19-,26+,27-/m0/s1 C29H36N4 2 Marvin 26.1 7 2026-09-18 +C09229 InChIKey BYHWAEAVIGYEBJ-QJTMEEEXSA-P Marvin 26.1 7 2026-09-18 +C09230 SMILE Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 C17H14N2 0 Marvin 26.1 7 2026-09-18 +C09230 InChI InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-18 +C09230 InChIKey ZIXGXMMUKPLXBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09231 SMILE OCc1ccc(o1)-c1nccc2c1[nH]c1ccccc21 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 +C09231 InChI InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 +C09231 InChIKey KFUCYPGCMLPUMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09232 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3OCC[C@@]3(C)c2c1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C09232 InChI InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/p-1/t12-,14-/m0/s1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C09232 InChIKey LXTKNVLLWOLCOV-JSGCOSHPSA-M Marvin 26.1 7 2026-09-18 +C09233 SMILE CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CC[NH+](C)C1Nc1ccccc21 C55H63N10 1 Marvin 26.1 7 2026-09-18 +C09233 InChI InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3/p+1 C55H63N10 1 Marvin 26.1 7 2026-09-18 +C09233 InChIKey DVJSMVZSIBHXAO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09234 SMILE CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CC[NH+](C)C1Nc1ccccc21 C44H51N8 1 Marvin 26.1 7 2026-09-18 +C09234 InChI InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/p+1 C44H51N8 1 Marvin 26.1 7 2026-09-18 +C09234 InChIKey XRCKDTICIIHERM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09235 SMILE CC[C@]12CCC[NH+](C1)CCc1c(CC2)[nH]c2ccccc12 C19H27N2 1 Marvin 26.1 7 2026-09-18 +C09235 InChI InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/t19-/m1/s1 C19H27N2 1 Marvin 26.1 7 2026-09-18 +C09235 InChIKey FDNDLNFGITWTOZ-LJQANCHMSA-O Marvin 26.1 7 2026-09-18 +C09236 SMILE CC[C@H]1C[NH+]2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C([O-])=[NH+]c1ccccc31 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +C09236 InChI InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/p+1/b16-13+/t14-,15-,19-,22+/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +C09236 InChIKey DAXYUDFNWXHGBE-KAXDATADSA-O Marvin 26.1 7 2026-09-18 +C09237 SMILE COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12 C31H32N4O2 0 Marvin 26.1 7 2026-09-18 +C09237 InChI InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1 C31H32N4O2 0 Marvin 26.1 7 2026-09-18 +C09237 InChIKey SHKMVIVFLHPOSB-TVRWTGHXSA-N Marvin 26.1 7 2026-09-18 +C09238 SMILE O=C1N2CCc3c([nH]c4ccccc34)C2=Nc2ccccc12 C18H13N3O 0 Marvin 26.1 7 2026-09-18 +C09238 InChI InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 C18H13N3O 0 Marvin 26.1 7 2026-09-18 +C09238 InChIKey ACVGWSKVRYFWRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09239 SMILE C\C=C1\C[NH+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@@H]1C3CO C19H23N2O2 1 Marvin 26.1 7 2026-09-18 +C09239 InChI InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15?,17-,18-/m0/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 +C09239 InChIKey VTVQHYQGTTVKDE-BZDYDHNVSA-O Marvin 26.1 7 2026-09-18 +C09240 SMILE C1CCc2cn3ccc4c5ccccc5nc4c3cc2C1 C19H16N2 0 Marvin 26.1 7 2026-09-18 +C09240 InChI InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2 C19H16N2 0 Marvin 26.1 7 2026-09-18 +C09240 InChIKey UQVUEULZDJRMJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09241 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12 C21H20N2O3 0 Marvin 26.1 7 2026-09-18 +C09241 InChI InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 C21H20N2O3 0 Marvin 26.1 7 2026-09-18 +C09241 InChIKey WYTGDNHDOZPMIW-VBNZEHGJSA-N Marvin 26.1 7 2026-09-18 +C09242 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)C\C2=C\C)C(=O)OC C40H49N4O2 1 Marvin 26.1 7 2026-09-18 +C09242 InChI InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/p+1/b24-6-/t22-,23-,29+,30+,32-,35+,36?,39-/m0/s1 C40H49N4O2 1 Marvin 26.1 7 2026-09-18 +C09242 InChIKey MTARGWPMLJBYNG-OHLRIDSASA-O Marvin 26.1 7 2026-09-18 +C09243 SMILE COc1ccc2c3CC[NH2+][C@H](C)c3[nH]c2c1 C13H17N2O 1 Marvin 26.1 7 2026-09-18 +C09243 InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1 C13H17N2O 1 Marvin 26.1 7 2026-09-18 +C09243 InChIKey ZXLDQJLIBNPEFJ-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 +C09244 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 +C09244 InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 +C09244 InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 +C09245 SMILE NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1 C11H7ClN2OS 0 Marvin 26.1 7 2026-09-18 +C09245 InChI InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15) C11H7ClN2OS 0 Marvin 26.1 7 2026-09-18 +C09245 InChIKey LREDECYEGMWOAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09246 SMILE C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\C(C2)=C/CO)\C1=C\N2[C@H]5\C(=C/N([C@H]31)c1ccccc41)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(C)C\C1=C\CO)c1ccccc21 C40H46N4O2 2 Marvin 26.1 7 2026-09-18 +C09246 InChI InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1 C40H46N4O2 2 Marvin 26.1 7 2026-09-18 +C09246 InChIKey IIYHWTVUYIYKKG-QQRSFBQTSA-N Marvin 26.1 7 2026-09-18 +C09247 SMILE [O-]C(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2=C\C(C(=O)N12)=C1\C=C2N([C@@H](Cc3c2[nH]c2ccccc32)C([O-])=O)C1=O C30H18N4O6 -2 Marvin 26.1 7 2026-09-18 +C09247 InChI InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/p-2/b18-17+/t23-,24-/m0/s1 C30H18N4O6 -2 Marvin 26.1 7 2026-09-18 +C09247 InChIKey LOHPAPKRMNSIDN-GKIAHDCUSA-L Marvin 26.1 7 2026-09-18 +C09248 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccc(O)cc21 C29H39N3O3 2 Marvin 26.1 7 2026-09-18 +C09248 InChI InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1 C29H39N3O3 2 Marvin 26.1 7 2026-09-18 +C09248 InChIKey JRVWIILYWSBUMC-PRUVNFMMSA-P Marvin 26.1 7 2026-09-18 +C09249 SMILE C\C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1[nH+]ccc2c3ccccc3[nH]c12 C29H29N4 1 Marvin 26.1 7 2026-09-18 +C09249 InChI InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/p+1/b18-2-/t19-,27-/m0/s1 C29H29N4 1 Marvin 26.1 7 2026-09-18 +C09249 InChIKey VUMZOPMHFVDIMF-NLLHOBBWSA-O Marvin 26.1 7 2026-09-18 +C09250 SMILE C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2[NH+](CCc3c2[nH]c2ccccc32)C[C@@H]1C=C C30H36N4 2 Marvin 26.1 7 2026-09-18 +C09250 InChI InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/t19-,20-,27-,28-/m0/s1 C30H36N4 2 Marvin 26.1 7 2026-09-18 +C09250 InChIKey JICXOAIUPFUZPK-DXBSEXLMSA-P Marvin 26.1 7 2026-09-18 +C09251 SMILE CC[C@@]12CCCN3CCc4c([C@H]13)n(c1ccccc41)[C@](O)(C2)C(=O)OC C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +C09251 InChI InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +C09251 InChIKey RXPRRQLKFXBCSJ-GIVPXCGWSA-N Marvin 26.1 7 2026-09-18 +C09252 SMILE CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)N(C)C\C7=C\C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC C43H53N4O5 1 Marvin 26.1 7 2026-09-18 +C09252 InChI InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/p+1/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 C43H53N4O5 1 Marvin 26.1 7 2026-09-18 +C09252 InChIKey VCMIRXRRQJNZJT-XRMSBCOFSA-O Marvin 26.1 7 2026-09-18 +C09253 SMILE COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C09253 InChI InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C09253 InChIKey TYPMTMPLTVSOBU-BGUKETDVSA-N Marvin 26.1 7 2026-09-18 +C09254 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@]8([C@H]76)c6ccc(OC)cc6N(C4)[C@@]58O)[C@@H]4OCC[C@]4(C1)[C@@H]23 C43H52N4O6 2 Marvin 26.1 7 2026-09-18 +C09254 InChI InChI=1S/C43H50N4O6/c1-50-26-7-8-29-31(19-26)47-24-38(20-25-21-39-12-17-52-32(39)9-14-45-16-11-42(29,36(39)45)43(25,47)49)23-46-15-10-41-28-5-3-4-6-30(28)44-33(41)27(34(48)51-2)22-40(35(41)46)13-18-53-37(38)40/h3-8,19,25,32,35-37,44,49H,9-18,20-24H2,1-2H3/p+2/t25-,32+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1 C43H52N4O6 2 Marvin 26.1 7 2026-09-18 +C09254 InChIKey HNAWUCZREFEKSY-AYMSGDPDSA-P Marvin 26.1 7 2026-09-18 +C09255 SMILE C[NH+]1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O C22H25N2O4 1 Marvin 26.1 7 2026-09-18 +C09255 InChI InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/p+1/t13-,16-,19-,21-,22+/m0/s1 C22H25N2O4 1 Marvin 26.1 7 2026-09-18 +C09255 InChIKey ZMTYENXGROJCEA-LNKPQSDASA-O Marvin 26.1 7 2026-09-18 +C09256 SMILE COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +C09256 InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +C09256 InChIKey BLGXFZZNTVWLAY-SCYLSFHTSA-O Marvin 26.1 7 2026-09-18 +C09257 SMILE 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InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23+/m1/s1 C23H29NO6 0 Marvin 26.1 7 2026-09-18 +C09331 InChIKey NGGOLDIRUNJLSH-GIWBLDEGSA-N Marvin 26.1 7 2026-09-18 +C09332 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C24H28N8O9 -2 Marvin 26.1 7 2026-09-18 +C09332 InChI InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-2/t13-,14-,15-/m0/s1 C24H28N8O9 -2 Marvin 26.1 7 2026-09-18 +C09332 InChIKey ZAOGJXDWOQXFBW-KKUMJFAQSA-L Marvin 26.1 7 2026-09-18 +C09333 SMILE COc1cc2C[C@@H]3[NH+](C)C[C@@H](c4cc5OCOc5cc34)c2cc1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 +C09333 InChI 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C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C22H27ClO8 0 Marvin 26.1 7 2026-09-18 +C09417 InChI InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C22H27ClO8 0 Marvin 26.1 7 2026-09-18 +C09417 InChIKey WVTMFOWXYVFVDE-UPVVJIFBSA-N Marvin 26.1 7 2026-09-18 +C09418 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6[NH2+]CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4 C35H38N2O6 2 Marvin 26.1 7 2026-09-18 +C09418 InChI InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/p+2/t26-,27+/m1/s1 C35H38N2O6 2 Marvin 26.1 7 2026-09-18 +C09418 InChIKey AKGWXHYTRBFUAD-SXOMAYOGSA-P Marvin 26.1 7 2026-09-18 +C09419 SMILE 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CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C29H42N2O4 2 Marvin 26.1 7 2026-09-18 +C09421 InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 C29H42N2O4 2 Marvin 26.1 7 2026-09-18 +C09421 InChIKey AUVVAXYIELKVAI-CKBKHPSWSA-P Marvin 26.1 7 2026-09-18 +C09422 SMILE COc1cc2c(CCN3CC=C4C=C[C@H](O)C[C@]234)cc1O C17H19NO3 0 Marvin 26.1 7 2026-09-18 +C09422 InChI InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 +C09422 InChIKey OOQFZQDSQKMUFW-GUYCJALGSA-N Marvin 26.1 7 2026-09-18 +C09423 SMILE CO[C@@H]1C[C@]23N(CC=C2C=C1)CCc1cc(OC)c(OC)cc31 C19H23NO3 0 Marvin 26.1 7 2026-09-18 +C09423 InChI InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1 C19H23NO3 0 Marvin 26.1 7 2026-09-18 +C09423 InChIKey WXVSPYOOFCCEII-KXBFYZLASA-N Marvin 26.1 7 2026-09-18 +C09424 SMILE CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1cc(OC)c(OC)cc31 C19H25NO4 0 Marvin 26.1 7 2026-09-18 +C09424 InChI InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1 C19H25NO4 0 Marvin 26.1 7 2026-09-18 +C09424 InChIKey YUWBVDCNLWYPIU-IPELMVKDSA-N Marvin 26.1 7 2026-09-18 +C09425 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H25ClO8 0 Marvin 26.1 7 2026-09-18 +C09425 InChI InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C20H25ClO8 0 Marvin 26.1 7 2026-09-18 +C09425 InChIKey ZKXZLEVGQXDZEP-ZDHOEGKISA-N Marvin 26.1 7 2026-09-18 +C09426 SMILE COc1cc2C[C@@H]3[NH+](C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC C20H22NO4 1 Marvin 26.1 7 2026-09-18 +C09426 InChI InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/t15-,16-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-18 +C09426 InChIKey YTZIQRTXKBDFKM-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +C09427 SMILE C\C=C(\C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-18 +C09427 InChI InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-/t16-,17-,18+,19+,20+/m0/s1 C22H28O7 0 Marvin 26.1 7 2026-09-18 +C09427 InChIKey LVPCBECJXWCROK-IYZBVFDJSA-N Marvin 26.1 7 2026-09-18 +C09428 SMILE C\C=C(\C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 C22H28O8 0 Marvin 26.1 7 2026-09-18 +C09428 InChI InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6-,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1 C22H28O8 0 Marvin 26.1 7 2026-09-18 +C09428 InChIKey ZFUOPNBNUOUKMM-NDSOHZTDSA-N Marvin 26.1 7 2026-09-18 +C09429 SMILE C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C22H28O8 0 Marvin 26.1 7 2026-09-18 +C09429 InChI InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1 C22H28O8 0 Marvin 26.1 7 2026-09-18 +C09429 InChIKey QGXSKKOWDFZPIV-CXDYXSGLSA-N Marvin 26.1 7 2026-09-18 +C09430 SMILE COC1=CC=C2C(=CN(C)c3c2ccc2cc4OCOc4cc32)C1=O C20H15NO4 0 Marvin 26.1 7 2026-09-18 +C09430 InChI 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XYPJAWWDSQFSQA-OZZXCXKDSA-N Marvin 26.1 7 2026-09-18 +C09433 SMILE C\C(=C/CO)C(=O)O[C@@H]1C\C(C)=C\CC[C@@]2(CO)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 C20H26O7 0 Marvin 26.1 7 2026-09-18 +C09433 InChI InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1 C20H26O7 0 Marvin 26.1 7 2026-09-18 +C09433 InChIKey CWNJPEXNWXFLHM-RAMABSIPSA-N Marvin 26.1 7 2026-09-18 +C09434 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O7 0 Marvin 26.1 7 2026-09-18 +C09434 InChI InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1 C20H24O7 0 Marvin 26.1 7 2026-09-18 +C09434 InChIKey ADBOAFOIAMBXJT-WBNZXOOCSA-N Marvin 26.1 7 2026-09-18 +C09435 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C22H26O8 0 Marvin 26.1 7 2026-09-18 +C09435 InChI InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C22H26O8 0 Marvin 26.1 7 2026-09-18 +C09435 InChIKey RGPNOZYPJYBPCP-UPVVJIFBSA-N Marvin 26.1 7 2026-09-18 +C09436 SMILE C\C=C(\COC(C)=O)C(=O)O[C@@H]1C\C(C)=C\[C@@H](O)C\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-18 +C09436 InChI InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1 C22H28O7 0 Marvin 26.1 7 2026-09-18 +C09436 InChIKey WTROTTYFRJDSKY-QKGVNLGISA-N Marvin 26.1 7 2026-09-18 +C09437 SMILE C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)\C=C(C)/[C@H](C\C=C(C)\C1O)OC(C)=O C22H28O7 0 Marvin 26.1 7 2026-09-18 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7 2026-09-18 +C09439 InChIKey UZTYOOVAPGOQDZ-FJQRKXEXSA-N Marvin 26.1 7 2026-09-18 +C09440 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09440 InChI InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09440 InChIKey PDEJECFRCJOMEN-OURLZOILSA-N Marvin 26.1 7 2026-09-18 +C09441 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(OC)c(OC)c3Oc3cc4C[C@@H]5N(C)CCc6cc(OC)c(O)c(-c4cc3OC)c56)c2cc1OC C40H47N2O8 1 Marvin 26.1 7 2026-09-18 +C09441 InChI InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+1/t28-,29-/m0/s1 C40H47N2O8 1 Marvin 26.1 7 2026-09-18 +C09441 InChIKey IBHSRCBKJMEBQB-VMPREFPWSA-O Marvin 26.1 7 2026-09-18 +C09442 SMILE C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C\C(C)=C\CC1)OC(=O)C(\CO)=C\CO C20H26O6 0 Marvin 26.1 7 2026-09-18 +C09442 InChI InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 +C09442 InChIKey VWJYWGYJIDQUEG-DKDOXNMLSA-N Marvin 26.1 7 2026-09-18 +C09443 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O8 0 Marvin 26.1 7 2026-09-18 +C09443 InChI InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C20H24O8 0 Marvin 26.1 7 2026-09-18 +C09443 InChIKey QUSNLLJZMPVTTC-ZDHOEGKISA-N Marvin 26.1 7 2026-09-18 +C09444 SMILE COc1cc2CC[NH+](C)[C@]3(Cc4ccc5OCOc5c4[C@@H]3O)c2cc1OC C21H24NO5 1 Marvin 26.1 7 2026-09-18 +C09444 InChI 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C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O8 0 Marvin 26.1 7 2026-09-18 +C09447 InChI InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1 C20H24O8 0 Marvin 26.1 7 2026-09-18 +C09447 InChIKey QUSNLLJZMPVTTC-MGJUGYCASA-N Marvin 26.1 7 2026-09-18 +C09448 SMILE C\C=C(\C)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O7 0 Marvin 26.1 7 2026-09-18 +C09448 InChI InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1 C20H24O7 0 Marvin 26.1 7 2026-09-18 +C09448 InChIKey NFHWFFQENCGSQZ-VAGPNBDPSA-N Marvin 26.1 7 2026-09-18 +C09449 SMILE C\C=C(\C)C(=O)O[C@@H]1CC(CO)=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09449 InChI InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09449 InChIKey IWNYNBDVMJGLFZ-IUJWRRDJSA-N Marvin 26.1 7 2026-09-18 +C09450 SMILE C[C@@]1(O)[C@H]2C[C@H]3C(=C)C(=O)C=C[C@]3(C)C[C@H]2OC1=O C15H18O4 0 Marvin 26.1 7 2026-09-18 +C09450 InChI InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1 C15H18O4 0 Marvin 26.1 7 2026-09-18 +C09450 InChIKey CYMAWWCMMZZOTB-KJMJJSJTSA-N Marvin 26.1 7 2026-09-18 +C09451 SMILE C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C=C(C)C C20H26O6 0 Marvin 26.1 7 2026-09-18 +C09451 InChI InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1 C20H26O6 0 Marvin 26.1 7 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InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13+,15+/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +C09454 InChIKey PJPHIAMRKUNVSU-NJZAAPMLSA-N Marvin 26.1 7 2026-09-18 +C09455 SMILE CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@H]3[C@@H](OC(=O)C3=C)C=C(C)[C@@H]12 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09455 InChI InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09455 InChIKey UTPGJEROJZHISI-DFGCRIRUSA-N Marvin 26.1 7 2026-09-18 +C09456 SMILE C[C@H]1[C@@H]2[C@@H](C[C@H](C)[C@H]3CC(=O)C(C)=C3[C@H]2O)OC1=O C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09456 InChI InChI=1S/C15H20O4/c1-6-4-11-13(8(3)15(18)19-11)14(17)12-7(2)10(16)5-9(6)12/h6,8-9,11,13-14,17H,4-5H2,1-3H3/t6-,8-,9+,11+,13+,14+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09456 InChIKey BFWXQSLJSDLIAA-GSGOXJSYSA-N Marvin 26.1 7 2026-09-18 +C09457 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C18H20NO3 1 Marvin 26.1 7 2026-09-18 +C09457 InChI InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +C09457 InChIKey PNJUPRNTSWJWAX-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 +C09458 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(Oc5c(OC)c(O)cc6CC[NH+](C)[C@H](Cc7ccc(Oc1c2)cc7)c56)cc34 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09458 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m0/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09458 InChIKey VXPVPAHQYCJDTP-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 +C09459 SMILE COC1=C(OC)[C@@]23CCc4ccc(OC)c(OC)c4[C@]2(CC[NH+]3C)CC1=O C21H28NO5 1 Marvin 26.1 7 2026-09-18 +C09459 InChI InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/p+1/t20-,21?/m0/s1 C21H28NO5 1 Marvin 26.1 7 2026-09-18 +C09459 InChIKey DXUSNRCTWFHYFS-BGERDNNASA-O Marvin 26.1 7 2026-09-18 +C09460 SMILE COc1cc2CC[NH2+]Cc2cc1OC C11H16NO2 1 Marvin 26.1 7 2026-09-18 +C09460 InChI InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +C09460 InChIKey CEIXWJHURKEBMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09461 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)[NH+](C)CCc6cc5OC)c34 C39H46N2O7 2 Marvin 26.1 7 2026-09-18 +C09461 InChI InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/p+2/t29-,30-/m0/s1 C39H46N2O7 2 Marvin 26.1 7 2026-09-18 +C09461 InChIKey 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InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09506 InChIKey ZNURDDCKOFUOKI-NMAMFNKQSA-N Marvin 26.1 7 2026-09-18 +C09507 SMILE CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09507 InChI InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09507 InChIKey RDJAFOWISVMOJY-PWNZVWSESA-N Marvin 26.1 7 2026-09-18 +C09508 SMILE C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]23CO[C@H](CC2=O)[C@@H]13 C15H18O4 0 Marvin 26.1 7 2026-09-18 +C09508 InChI InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1 C15H18O4 0 Marvin 26.1 7 2026-09-18 +C09508 InChIKey UAYKGHBWLFRCCG-CBPBZNKLSA-N Marvin 26.1 7 2026-09-18 +C09509 SMILE C\C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C C20H26O5 0 Marvin 26.1 7 2026-09-18 +C09509 InChI InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 +C09509 InChIKey KUPPZVXLWANEJJ-YFVRYKHXSA-N Marvin 26.1 7 2026-09-18 +C09510 SMILE C[C@@H]1C[C@H]2OC(=O)[C@@]3(C[C@H]4CC(=O)[C@@]33C[C@H]5[C@@H](C[C@@H](C)[C@H]43)OC(=O)C5=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O C29H34O7 0 Marvin 26.1 7 2026-09-18 +C09510 InChI InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15-,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1 C29H34O7 0 Marvin 26.1 7 2026-09-18 +C09510 InChIKey DYQPBOQOSSSYTE-QDFFCYFNSA-N Marvin 26.1 7 2026-09-18 +C09511 SMILE C[C@]12C[C@@H]3OC(=O)C(=C)[C@H]3[C@@H]3OC(=O)C(=C3)[C@H]3O[C@H]3[C@@H]1O2 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C09511 InChI InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C09511 InChIKey JRZGAAFGODYEEA-ATNXOXLHSA-N Marvin 26.1 7 2026-09-18 +C09512 SMILE CC(=C)C(=O)O[C@H]1C\C(C)=C\C(=O)\C=C(C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 C19H22O6 0 Marvin 26.1 7 2026-09-18 +C09512 InChI InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1 C19H22O6 0 Marvin 26.1 7 2026-09-18 +C09512 InChIKey LXINRHXYVUTAMQ-UKKSPWLWSA-N Marvin 26.1 7 2026-09-18 +C09513 SMILE C\C=C(/C)C(=O)O[C@H]1C\C(C)=C\C(=O)\C=C(C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09513 InChI InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09513 InChIKey VUURQISRHJCAJY-CXRMMEALSA-N Marvin 26.1 7 2026-09-18 +C09514 SMILE C\C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09514 InChI InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 +C09514 InChIKey UQFKZAAOUCMTRM-NMEMHIFPSA-N Marvin 26.1 7 2026-09-18 +C09515 SMILE C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)C1=O C20H22O6 0 Marvin 26.1 7 2026-09-18 +C09515 InChI InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +C09515 InChIKey AUJNARNSAAQNAK-WWHLYTOASA-N Marvin 26.1 7 2026-09-18 +C09516 SMILE C\C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C(=O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C C20H22O6 0 Marvin 26.1 7 2026-09-18 +C09516 InChI InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,16-,17-,20-/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +C09516 InChIKey YPIMMVOHCVOXKT-SHJUBZLESA-N Marvin 26.1 7 2026-09-18 +C09517 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C20H26O7 0 Marvin 26.1 7 2026-09-18 +C09517 InChI 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C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](CC2=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O C23H32O10 0 Marvin 26.1 7 2026-09-18 +C09525 InChI InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1 C23H32O10 0 Marvin 26.1 7 2026-09-18 +C09525 InChIKey GUDGKGBWXIZDPA-ZOWPBZTMSA-N Marvin 26.1 7 2026-09-18 +C09526 SMILE CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO C17H22O7 0 Marvin 26.1 7 2026-09-18 +C09526 InChI InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1 C17H22O7 0 Marvin 26.1 7 2026-09-18 +C09526 InChIKey IHYLMNWQQGXGJT-TYVJZBCKSA-N Marvin 26.1 7 2026-09-18 +C09527 SMILE CCO[C@]12O[C@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C\C(C)=C/1)OC(=O)C(C)=C)C(C)=C2 C21H26O6 0 Marvin 26.1 7 2026-09-18 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InChIKey PIMZUZSSNYHVCU-YKWPQBAZSA-N Marvin 26.1 7 2026-09-18 +C09530 SMILE CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09530 InChI InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09530 InChIKey VNPALOJXXXSTCR-VZGVWICMSA-N Marvin 26.1 7 2026-09-18 +C09531 SMILE C[C@H]1[C@@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]2O)OC1=O C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09531 InChI InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09531 InChIKey ICKWITMQEROMDG-ZIXXKTFOSA-N Marvin 26.1 7 2026-09-18 +C09532 SMILE CC(C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 C23H32O8 0 Marvin 26.1 7 2026-09-18 +C09532 InChI InChI=1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16+,17-,18-,19+,22+,23+/m1/s1 C23H32O8 0 Marvin 26.1 7 2026-09-18 +C09532 InChIKey YNZANXMCWKBMJS-JMFNMADFSA-N Marvin 26.1 7 2026-09-18 +C09533 SMILE C\C=C(/CO)C(=O)OC\C(=C/CO)C(=O)O[C@@H]1C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C27H34O10 0 Marvin 26.1 7 2026-09-18 +C09533 InChI InChI=1S/C27H34O10/c1-6-19(13-29)26(32)34-14-20(9-10-28)27(33)37-22-11-15(2)7-8-21(35-18(5)30)16(3)12-23-24(22)17(4)25(31)36-23/h6-7,9,12,21-24,28-29H,4,8,10-11,13-14H2,1-3,5H3/b15-7+,16-12-,19-6+,20-9+/t21-,22+,23+,24+/m0/s1 C27H34O10 0 Marvin 26.1 7 2026-09-18 +C09533 InChIKey RQCXPCGOVWKZCE-UUFJRKJUSA-N Marvin 26.1 7 2026-09-18 +C09534 SMILE CC1=C2CC[C@@](C)(O)[C@@H]2C[C@H]2[C@@H](C1)OC(=O)C2=C C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09534 InChI InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09534 InChIKey CLYBLORMANTURF-RGCMKSIDSA-N Marvin 26.1 7 2026-09-18 +C09535 SMILE C\C=C(\C)C(=O)O[C@H](C\C(C)=C\CO)[C@@H]1[C@H](OC(=O)C1=C)\C=C(/C)CO C20H28O6 0 Marvin 26.1 7 2026-09-18 +C09535 InChI InChI=1S/C20H28O6/c1-6-14(4)19(23)25-16(9-12(2)7-8-21)18-15(5)20(24)26-17(18)10-13(3)11-22/h6-7,10,16-18,21-22H,5,8-9,11H2,1-4H3/b12-7+,13-10+,14-6-/t16-,17-,18-/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 +C09535 InChIKey GHEIESSKOYFMTB-XSBMVCGPSA-N Marvin 26.1 7 2026-09-18 +C09536 SMILE CC(=O)O[C@@H]1\C=C(C)\CC[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]12 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09536 InChI InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09536 InChIKey JJMLQAVFDJXJAL-AWZCNKNJSA-N Marvin 26.1 7 2026-09-18 +C09537 SMILE CC1(C)C[C@]23[C@H]4CC(=O)[C@H]2COC(=O)[C@H]3CC[C@H]14 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09537 InChI InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09537 InChIKey BBIDMUQZCCGABN-UXSWQMMLSA-N Marvin 26.1 7 2026-09-18 +C09538 SMILE C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 C15H22O5 0 Marvin 26.1 7 2026-09-18 +C09538 InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1 C15H22O5 0 Marvin 26.1 7 2026-09-18 +C09538 InChIKey BLUAFEHZUWYNDE-DCJAHCNHSA-N Marvin 26.1 7 2026-09-18 +C09539 SMILE C[C@H]1[C@@H]2[C@H](OC1=O)[C@H](O)[C@@H](C)[C@@H]1C=CC(=O)[C@@]1(C)[C@H]2OC(=O)C(C)=C C19H24O6 0 Marvin 26.1 7 2026-09-18 +C09539 InChI InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1 C19H24O6 0 Marvin 26.1 7 2026-09-18 +C09539 InChIKey UAGDSHSRQZJWSQ-HYJBFAGTSA-N Marvin 26.1 7 2026-09-18 +C09540 SMILE C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09540 InChI InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09540 InChIKey KQCHEWVHXSAJIA-RNFGUGDUSA-N Marvin 26.1 7 2026-09-18 +C09541 SMILE COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O C19H21NO4 0 Marvin 26.1 7 2026-09-18 +C09541 InChI InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 C19H21NO4 0 Marvin 26.1 7 2026-09-18 +C09541 InChIKey LINHZVMHXABQLB-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C09542 SMILE 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OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12 C19H22O6 0 Marvin 26.1 7 2026-09-18 +C09547 InChI InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2 C19H22O6 0 Marvin 26.1 7 2026-09-18 +C09547 InChIKey KHSCYOFDKADJDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09548 SMILE COC(=O)C1=C\C[C@H]2[C@H](C\C(C)=C\CC\1)OC(=O)C2=C C16H20O4 0 Marvin 26.1 7 2026-09-18 +C09548 InChI InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1/s1 C16H20O4 0 Marvin 26.1 7 2026-09-18 +C09548 InChIKey OXZSJXCNOUZXAQ-SOVPUBKQSA-N Marvin 26.1 7 2026-09-18 +C09549 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(c34)-c2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C09549 InChI InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C09549 InChIKey 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InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17?/m1/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09557 InChIKey CNIULSUYTFOEHN-MEBIVNBJSA-N Marvin 26.1 7 2026-09-18 +C09558 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-18 +C09558 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 +C09558 InChIKey KGPAYJZAMGEDIQ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +C09559 SMILE CC(=O)OC[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)CC[C@@]12O C17H22O6 0 Marvin 26.1 7 2026-09-18 +C09559 InChI InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1 C17H22O6 0 Marvin 26.1 7 2026-09-18 +C09559 InChIKey DKYQYDPTWYXAFT-BEANVFONSA-N Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +C09562 InChI InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09562 InChIKey AVFIYMSJDDGDBQ-CUOATXAZSA-N Marvin 26.1 7 2026-09-18 +C09563 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O C27H38O10 0 Marvin 26.1 7 2026-09-18 +C09563 InChI InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1 C27H38O10 0 Marvin 26.1 7 2026-09-18 +C09563 InChIKey FIAZIVNRHQWTPY-QAAPNFDWSA-N Marvin 26.1 7 2026-09-18 +C09564 SMILE CC(=O)O[C@H]1C\C(C)=C\CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 C17H22O4 0 Marvin 26.1 7 2026-09-18 +C09564 InChI InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1 C17H22O4 0 Marvin 26.1 7 2026-09-18 +C09564 InChIKey UPNVKIZABMRHNR-DUUXJKDPSA-N Marvin 26.1 7 2026-09-18 +C09565 SMILE COc1ccc2CC[NH2+]CCc3cc(OC)c(OC)cc3-c2c1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C09565 InChI InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3/p+1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C09565 InChIKey QTERLNHMRBRQSX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09566 SMILE CC(=O)O[C@@H]1C\C(C)=C\CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 C17H22O4 0 Marvin 26.1 7 2026-09-18 +C09566 InChI InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1 C17H22O4 0 Marvin 26.1 7 2026-09-18 +C09566 InChIKey UPNVKIZABMRHNR-PWCAFIOLSA-N Marvin 26.1 7 2026-09-18 +C09567 SMILE O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23 C17H9NO3 0 Marvin 26.1 7 2026-09-18 +C09567 InChI InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 C17H9NO3 0 Marvin 26.1 7 2026-09-18 +C09567 InChIKey MUMCCPUVOAUBAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09568 SMILE CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 C17H22O6 0 Marvin 26.1 7 2026-09-18 +C09568 InChI InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1 C17H22O6 0 Marvin 26.1 7 2026-09-18 +C09568 InChIKey WVJZWGBZQIZLSZ-KLGRDHRDSA-N Marvin 26.1 7 2026-09-18 +C09569 SMILE COc1cc2CCN=C(C(=O)c3ccc(O)cc3)c2cc1O C17H15NO4 0 Marvin 26.1 7 2026-09-18 +C09569 InChI InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3 C17H15NO4 0 Marvin 26.1 7 2026-09-18 +C09569 InChIKey XUPKMHYGWVWELF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09570 SMILE CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O C15H18O6 0 Marvin 26.1 7 2026-09-18 +C09570 InChI InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 C15H18O6 0 Marvin 26.1 7 2026-09-18 +C09570 InChIKey CCAZWUJBLXKBAY-ULZPOIKGSA-N Marvin 26.1 7 2026-09-18 +C09571 SMILE COc1cc2CC[NH+](C)C(CC(C)C)c2cc1O C15H24NO2 1 Marvin 26.1 7 2026-09-18 +C09571 InChI InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1 C15H24NO2 1 Marvin 26.1 7 2026-09-18 +C09571 InChIKey GEHUGSUAESFIIV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09572 SMILE C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-18 +C09572 InChI InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1 C22H28O7 0 Marvin 26.1 7 2026-09-18 +C09572 InChIKey XBYFQUZGOAYUQG-RNDOSCADSA-N Marvin 26.1 7 2026-09-18 +C09573 SMILE COc1cc2CC[NH+](C)[C@@H](C)c2c2OCOc12 C13H18NO3 1 Marvin 26.1 7 2026-09-18 +C09573 InChI InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/p+1/t8-/m0/s1 C13H18NO3 1 Marvin 26.1 7 2026-09-18 +C09573 InChIKey PNFBXEKHLUDPIM-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C09574 SMILE C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09574 InChI InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09574 InChIKey GKYRUDQNQRLJRF-UXVFLIALSA-N Marvin 26.1 7 2026-09-18 +C09575 SMILE O[C@@H]1Cc2cc3OCOc3cc2-c2ncc3c4OCOc4ccc3c12 C19H13NO5 0 Marvin 26.1 7 2026-09-18 +C09575 InChI InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1 C19H13NO5 0 Marvin 26.1 7 2026-09-18 +C09575 InChIKey PKAFVNJHLLUZFP-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +C09576 SMILE OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C C19H20O7 0 Marvin 26.1 7 2026-09-18 +C09576 InChI InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 C19H20O7 0 Marvin 26.1 7 2026-09-18 +C09576 InChIKey ZSXNBLOPYIJLQV-WSVVRNJXSA-N Marvin 26.1 7 2026-09-18 +C09577 SMILE COC(=O)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C C20H24O8 0 Marvin 26.1 7 2026-09-18 +C09577 InChI InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 C20H24O8 0 Marvin 26.1 7 2026-09-18 +C09577 InChIKey FZALQGCQQJLGKE-BBNZOYGDSA-N Marvin 26.1 7 2026-09-18 +C09578 SMILE CC(C)=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C20H24O4 0 Marvin 26.1 7 2026-09-18 +C09578 InChI InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C20H24O4 0 Marvin 26.1 7 2026-09-18 +C09578 InChIKey CEKDWOBPPFOCDL-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 +C09579 SMILE OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O C21H28O8 0 Marvin 26.1 7 2026-09-18 +C09579 InChI InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 C21H28O8 0 Marvin 26.1 7 2026-09-18 +C09579 InChIKey OIOLZODVFMMERF-GHSWTDDMSA-N Marvin 26.1 7 2026-09-18 +C09580 SMILE COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(Oc5cc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09580 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)3)20-34(43-5)36(41)37(35)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09580 InChIKey MRNNKFDOEWDVRD-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 +C09581 SMILE COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(O)c4-c2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C09581 InChI InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C09581 InChIKey YLRXAIKMLINXQY-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +C09582 SMILE O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C C15H16O5 0 Marvin 26.1 7 2026-09-18 +C09582 InChI InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-18 +C09582 InChIKey IFYQXAXVZGMFNW-MVIRXUPPSA-N Marvin 26.1 7 2026-09-18 +C09583 SMILE CC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12 C19H22O7 0 Marvin 26.1 7 2026-09-18 +C09583 InChI InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C19H22O7 0 Marvin 26.1 7 2026-09-18 +C09583 InChIKey ZGXVZQZFVYSUDU-ULYHCOEVSA-N Marvin 26.1 7 2026-09-18 +C09584 SMILE O[C@H]1[C@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@H]13)C=C)OC(=O)C2=C C15H16O5 0 Marvin 26.1 7 2026-09-18 +C09584 InChI InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-18 +C09584 InChIKey OLUMHNYQQSDTDB-MVIRXUPPSA-N Marvin 26.1 7 2026-09-18 +C09585 SMILE CC(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12 C19H24O7 0 Marvin 26.1 7 2026-09-18 +C09585 InChI InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C19H24O7 0 Marvin 26.1 7 2026-09-18 +C09585 InChIKey XFUPYBHPEVBTJS-ULYHCOEVSA-N Marvin 26.1 7 2026-09-18 +C09586 SMILE CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C21H28O7 0 Marvin 26.1 7 2026-09-18 +C09586 InChI InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 C21H28O7 0 Marvin 26.1 7 2026-09-18 +C09586 InChIKey VDPIGPWXCXCBKE-PTZLTHSXSA-N Marvin 26.1 7 2026-09-18 +C09587 SMILE C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1[C@@H](CC3OC13C)C(=C)C[C@@H]2OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09587 InChI InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09587 InChIKey CZIGIXZHIBZWBA-MGCWZZKMSA-N Marvin 26.1 7 2026-09-18 +C09588 SMILE C[NH+]1CCc2cc3OCOc3c3c2[C@@H]1CC31C=CC(=O)C=C1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 +C09588 InChI InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/t13-/m0/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 +C09588 InChIKey NMVDXQMYKKNYFO-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +C09589 SMILE C[NH+]1CCc2cc3OCOc3c3-c4cc(O)ccc4C[C@H]1c23 C18H18NO3 1 Marvin 26.1 7 2026-09-18 +C09589 InChI InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/t14-/m0/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 +C09589 InChIKey DYAAXURJUVSJEZ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C09590 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6CC[NH+](C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc5OC)c34 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09590 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09590 InChIKey UUURWWVPMHAACP-KYJUHHDHSA-P Marvin 26.1 7 2026-09-18 +C09591 SMILE COc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3OCOc3c2OC)c(C([O-])=O)c1OC C23H27NO8 0 Marvin 26.1 7 2026-09-18 +C09591 InChI InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) C23H27NO8 0 Marvin 26.1 7 2026-09-18 +C09591 InChIKey DEXMFYZAHXMZNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09592 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2cc3OCOc3c(OC)c12 C22H23NO7 0 Marvin 26.1 7 2026-09-18 +C09592 InChI InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 C22H23NO7 0 Marvin 26.1 7 2026-09-18 +C09592 InChIKey AKNNEGZIBPJZJG-MSOLQXFVSA-N Marvin 26.1 7 2026-09-18 +C09593 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(O)c12 C21H22NO7 1 Marvin 26.1 7 2026-09-18 +C09593 InChI InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C21H22NO7 1 Marvin 26.1 7 2026-09-18 +C09593 InChIKey LMGZCSKYOKDBES-AEFFLSMTSA-O Marvin 26.1 7 2026-09-18 +C09594 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC=C35 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C09594 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/p+1/t12-,13+,17+,18+/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C09594 InChIKey NNDKZTBFZTWKLA-QISBLDNZSA-O Marvin 26.1 7 2026-09-18 +C09595 SMILE COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC C21H18NO4 1 Marvin 26.1 7 2026-09-18 +C09595 InChI InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 C21H18NO4 1 Marvin 26.1 7 2026-09-18 +C09595 InChIKey KKMPSGJPCCJYRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09596 SMILE COc1ccc2C[C@H]3[NH+](C)CCc4cc(OC)c(Oc5c(OC)c(OC)cc6CC[NH+](C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09596 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m1/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09596 InChIKey FBCXFKWMGIWMJQ-IHLOFXLRSA-P Marvin 26.1 7 2026-09-18 +C09597 SMILE COc1cc2c(CC[NH+](C)[C@]22Cc3c4OCOc4ccc3C2=C)cc1O C21H22NO4 1 Marvin 26.1 7 2026-09-18 +C09597 InChI InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1 C21H22NO4 1 Marvin 26.1 7 2026-09-18 +C09597 InChIKey MDAWGFZRYVVBAS-NRFANRHFSA-O Marvin 26.1 7 2026-09-18 +C09598 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09598 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m1/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09598 InChIKey HGNHIFJNOKGSKI-WDYNHAJCSA-P Marvin 26.1 7 2026-09-18 +C09599 SMILE COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O C20H19NO5 0 Marvin 26.1 7 2026-09-18 +C09599 InChI InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1 C20H19NO5 0 Marvin 26.1 7 2026-09-18 +C09599 InChIKey AHNUBWYOIHCGFN-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 +C09600 SMILE C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09600 InChI InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09600 InChIKey NGPDZEACIWDCKX-WUDKWMPASA-N Marvin 26.1 7 2026-09-18 +C09601 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1\C=C\C(C)=O C15H18O3 0 Marvin 26.1 7 2026-09-18 +C09601 InChI InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C09601 InChIKey RBRPTFMVULVGIC-ZTIIIDENSA-N Marvin 26.1 7 2026-09-18 +C09602 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C(CC(C)=O)OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09602 InChI InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09602 InChIKey DPSCQKGSAHTWSP-LPVYDGHXSA-N Marvin 26.1 7 2026-09-18 +C09603 SMILE C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(C)=O)OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09603 InChI InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 +C09603 InChIKey DPSCQKGSAHTWSP-LDYRWJSCSA-N Marvin 26.1 7 2026-09-18 +C09604 SMILE COc1cc2CC[NH+](C)[C@H](C)c2c(O)c1OC C13H20NO3 1 Marvin 26.1 7 2026-09-18 +C09604 InChI InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m1/s1 C13H20NO3 1 Marvin 26.1 7 2026-09-18 +C09604 InChIKey NKHMWHLJHODBEP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 +C09605 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C)C(=O)C[C@@H]12 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C09605 InChI InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C09605 InChIKey UQNONRHPSCIIJO-BNYHBGRESA-N Marvin 26.1 7 2026-09-18 +C09606 SMILE O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C15H18O3 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2 C39H40N2O6 2 Marvin 26.1 7 2026-09-18 +C09608 InChIKey IWKHGZDMTOKGQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09609 SMILE COc1cc2CC[NH+](C)C(CC(C)C)c2cc1Oc1c(Oc2c(O)c(OC)cc3CC[NH+](C)C(CC(C)C)c23)c(OC)cc2CC[NH+](C)C(CC(C)C)c12 C45H68N3O6 3 Marvin 26.1 7 2026-09-18 +C09609 InChI InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3 C45H68N3O6 3 Marvin 26.1 7 2026-09-18 +C09609 InChIKey AFQDIEHIPKSXRL-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C09610 SMILE COc1cc2CCN(C=O)\C(=C/c3ccc(OC)c(OC)c3O)c2cc1OC C21H23NO6 0 Marvin 26.1 7 2026-09-18 +C09610 InChI InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9- C21H23NO6 0 Marvin 26.1 7 2026-09-18 +C09610 InChIKey YYHGQOLZRYICRS-SXGWCWSVSA-N Marvin 26.1 7 2026-09-18 +C09611 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1OC C19H22NO3 1 Marvin 26.1 7 2026-09-18 +C09611 InChI InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/t14-/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-18 +C09611 InChIKey WUYQEGNOQLRQAQ-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +C09612 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12 C28H37N2O4 1 Marvin 26.1 7 2026-09-18 +C09612 InChI InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/p+1/t17-,20-,24-/m0/s1 C28H37N2O4 1 Marvin 26.1 7 2026-09-18 +C09612 InChIKey NCALAYAMQHIWMN-REIDKSKDSA-O Marvin 26.1 7 2026-09-18 +C09613 SMILE C[NH+]1CCc2cc3OCOc3c-3c2[C@H]1Cc1cccc(O)c-31 C18H18NO3 1 Marvin 26.1 7 2026-09-18 +C09613 InChI InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/t12-/m1/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 +C09613 InChIKey IKMXUUHNYQWZBC-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +C09614 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C09614 InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C09614 InChIKey MJBPUQUGJNAPAZ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C09615 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6[NH+](C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09615 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29-/m1/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 +C09615 InChIKey DFOCUWZXJBAUSQ-FQLXRVMXSA-P Marvin 26.1 7 2026-09-18 +C09616 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-18 +C09616 InChI InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-18 +C09616 InChIKey QVCQYYYTMIZOGK-VQBAZXIRSA-N Marvin 26.1 7 2026-09-18 +C09617 SMILE O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C20H22O10 0 Marvin 26.1 7 2026-09-18 +C09617 InChI InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1 C20H22O10 0 Marvin 26.1 7 2026-09-18 +C09617 InChIKey UQKKDJWFQBNZBJ-MLYGIHNMSA-N Marvin 26.1 7 2026-09-18 +C09618 SMILE Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1 C15H14O4 0 Marvin 26.1 7 2026-09-18 +C09618 InChI InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2 C15H14O4 0 Marvin 26.1 7 2026-09-18 +C09618 InChIKey UDGKKUWYNITJRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09619 SMILE CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4OCOc4cc23)c2ccc3OCOc3c12 C21H21NO6 0 Marvin 26.1 7 2026-09-18 +C09619 InChI InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 C21H21NO6 0 Marvin 26.1 7 2026-09-18 +C09619 InChIKey XRBIHOLQAKITPP-SBHAEUEKSA-N Marvin 26.1 7 2026-09-18 +C09621 SMILE CC(C)=CCCC(C)(O)[C@H]1CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C09621 InChI InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C09621 InChIKey RGZSQWQPBWRIAQ-CABCVRRESA-N Marvin 26.1 7 2026-09-18 +C09622 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(C=O)[C@@]2(O)[C@H]1C=O C17H26O5 0 Marvin 26.1 7 2026-09-18 +C09622 InChI InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1 C17H26O5 0 Marvin 26.1 7 2026-09-18 +C09622 InChIKey SJFIYVCSGNWVPJ-GKKOWQTJSA-N Marvin 26.1 7 2026-09-18 +C09623 SMILE CC(=O)O[C@@H]1[C@@H]2[C@H](CC2(C)C)C(=C)CC\C=C(C)\C1=O C17H24O3 0 Marvin 26.1 7 2026-09-18 +C09623 InChI InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1 C17H24O3 0 Marvin 26.1 7 2026-09-18 +C09623 InChIKey SXWKLEULMBLXJM-PCRFWOPQSA-N Marvin 26.1 7 2026-09-18 +C09624 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(c4)-c4cc(C[C@@H]5[NH+](C)CCc6cc(OC)c(OC)c(Oc1cc23)c56)ccc4OC C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09624 InChI InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/p+2/t29-,30+/m1/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09624 InChIKey HIQZXOFBXJICTD-IHLOFXLRSA-P Marvin 26.1 7 2026-09-18 +C09625 SMILE CC(C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C09625 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09625 InChIKey USDOQCCMRDNVAH-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 +C09626 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1=C C15H20O3 0 Marvin 26.1 7 2026-09-18 +C09626 InChI 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InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09629 InChIKey NPNUFJAVOOONJE-GFUGXAQUSA-N Marvin 26.1 7 2026-09-18 +C09630 SMILE C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C C15H24 0 Marvin 26.1 7 2026-09-18 +C09630 InChI InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09630 InChIKey IRAQOCYXUMOFCW-OSFYFWSMSA-N Marvin 26.1 7 2026-09-18 +C09631 SMILE C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +C09631 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C09631 InChIKey SVURIXNDRWRAFU-OGMFBOKVSA-N Marvin 26.1 7 2026-09-18 +C09632 SMILE CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O C15H26O2 0 Marvin 26.1 7 2026-09-18 +C09632 InChI 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InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09635 InChIKey SIBCECUUMHIAAM-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +C09636 SMILE COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1 C23H28O10 0 Marvin 26.1 7 2026-09-18 +C09636 InChI InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1 C23H28O10 0 Marvin 26.1 7 2026-09-18 +C09636 InChIKey ZNWIOJJMPZWSQO-YRDUZITASA-N Marvin 26.1 7 2026-09-18 +C09637 SMILE CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C09637 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09637 InChIKey WLNGPDPILFYWKF-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +C09638 SMILE CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 C17H24O5 0 Marvin 26.1 7 2026-09-18 +C09638 InChI InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1 C17H24O5 0 Marvin 26.1 7 2026-09-18 +C09638 InChIKey UKLMEFSRPRDOLD-YQFWSFKMSA-N Marvin 26.1 7 2026-09-18 +C09639 SMILE CC(C)[C@@H]1CC[C@]2(C)C3CC=C(C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +C09639 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12?,13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09639 InChIKey VLXDPFLIRFYIME-LUGNKYPNSA-N Marvin 26.1 7 2026-09-18 +C09640 SMILE COc1cc2[C@H](C)[NH2+]CCc2cc1O C11H16NO2 1 Marvin 26.1 7 2026-09-18 +C09640 InChI InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m0/s1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +C09640 InChIKey YTPRLBGPGZHUPD-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 +C09641 SMILE Oc1ccc(cc1)[C@@H]1CCc2ccc(O)cc2O1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C09641 InChI InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C09641 InChIKey YXMLGIGHGPSEKA-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C09642 SMILE C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C10H14NO2 1 Marvin 26.1 7 2026-09-18 +C09642 InChI InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/p+1/t6-/m0/s1 C10H14NO2 1 Marvin 26.1 7 2026-09-18 +C09642 InChIKey IBRKLUSXDYATLG-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +C09643 SMILE COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[NH+]3C)CC1=O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C09643 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/p+1/t12-,13+,19-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C09643 InChIKey INYYVPJSBIVGPH-QHRIQVFBSA-O Marvin 26.1 7 2026-09-18 +C09644 SMILE COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1 C16H16O4 0 Marvin 26.1 7 2026-09-18 +C09644 InChI InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3 C16H16O4 0 Marvin 26.1 7 2026-09-18 +C09644 InChIKey MDMCODCJMHTFIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09645 SMILE CC(C)=C1C[C@H]2[C@](C)(O)[C@H](O)CC[C@]2(C)CC1=O C15H24O3 0 Marvin 26.1 7 2026-09-18 +C09645 InChI InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 +C09645 InChIKey JYWBCQDZTOFWOI-TUVASFSCSA-N Marvin 26.1 7 2026-09-18 +C09646 SMILE COc1ccc(cc1O)[C@@H]1CCc2ccc(O)c(C)c2O1 C17H18O4 0 Marvin 26.1 7 2026-09-18 +C09646 InChI InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1 C17H18O4 0 Marvin 26.1 7 2026-09-18 +C09646 InChIKey XVHKLOFEZNFSRF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C09647 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +C09647 InChI InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09647 InChIKey XUEHVOLRMXNRKQ-KHMAMNHCSA-N Marvin 26.1 7 2026-09-18 +C09648 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +C09648 InChI InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C09648 InChIKey FSRZGYRCMPZNJF-KHMAMNHCSA-N Marvin 26.1 7 2026-09-18 +C09649 SMILE C[C@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 +C09649 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C15H22 0 Marvin 26.1 7 2026-09-18 +C09649 InChIKey VMYXUZSZMNBRCN-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +C09650 SMILE Cc1c(O)ccc2CC[C@H](Oc12)c1ccc(O)cc1 C16H16O3 0 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7 2026-09-18 +C09653 InChI InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-18 +C09653 InChIKey XJXXJYGANFEEDD-NMFUWQPSSA-N Marvin 26.1 7 2026-09-18 +C09654 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)[NH+](C)CCc6cc5OC)c34 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09654 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C09654 InChIKey WVTKBKWTSCPRNU-KYJUHHDHSA-P Marvin 26.1 7 2026-09-18 +C09655 SMILE COc1cc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)c(Oc2cc3C[C@@H]4[NH+](C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)cc1OC C41H50N2O8 2 Marvin 26.1 7 2026-09-18 +C09655 InChI 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InChIKey GGHMUJBZYLPWFD-DUNKBJDJSA-N Marvin 26.1 7 2026-09-18 +C09706 SMILE C\C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@]2(C)[C@H]1C)C(C)=C C20H28O3 0 Marvin 26.1 7 2026-09-18 +C09706 InChI InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +C09706 InChIKey ISTBXSFGFOYLTM-NZEDGPFZSA-N Marvin 26.1 7 2026-09-18 +C09707 SMILE C\C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 +C09707 InChI InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14-,15+/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 +C09707 InChIKey IZGYIFFQBZWOLJ-UUZREKTLSA-M Marvin 26.1 7 2026-09-18 +C09708 SMILE C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(=C)CO C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09708 InChI InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +C09708 InChIKey WKZMDQXEUJZALS-OANMRLRGSA-N Marvin 26.1 7 2026-09-18 +C09709 SMILE CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@@]3(C)C=CO[C@@]23C1 C17H26O4 0 Marvin 26.1 7 2026-09-18 +C09709 InChI InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1 C17H26O4 0 Marvin 26.1 7 2026-09-18 +C09709 InChIKey YARAJYKHRCCDLG-XLNGHYISSA-N Marvin 26.1 7 2026-09-18 +C09710 SMILE C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3ccoc3C[C@@]12C C15H20O2 0 Marvin 26.1 7 2026-09-18 +C09710 InChI InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +C09710 InChIKey LJFIDWTVIFBAAF-ZMRCNFHJSA-N Marvin 26.1 7 2026-09-18 +C09711 SMILE 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InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1 C25H32O13 0 Marvin 26.1 7 2026-09-18 +C09794 InChIKey RFWGABANNQMHMZ-AGKURNLASA-N Marvin 26.1 7 2026-09-18 +C09795 SMILE CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 C18H22O11S 0 Marvin 26.1 7 2026-09-18 +C09795 InChI InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 C18H22O11S 0 Marvin 26.1 7 2026-09-18 +C09795 InChIKey OJISWUQNQQWEND-FCVLBCLDSA-N Marvin 26.1 7 2026-09-18 +C09796 SMILE COC(=O)C1=CO[C@@H]2O[C@H]3\C(=C/C)C(=O)O[C@]33C=C[C@H]1[C@H]23 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C09796 InChI InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C09796 InChIKey VFXXNAVZODKBIW-JKXVGBJFSA-N Marvin 26.1 7 2026-09-18 +C09797 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]21OC(=O)C(=C1)[C@H](C)O C21H26O12 0 Marvin 26.1 7 2026-09-18 +C09797 InChI InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1 C21H26O12 0 Marvin 26.1 7 2026-09-18 +C09797 InChIKey AOPMSFXOYJXDNJ-IRFSQMTFSA-N Marvin 26.1 7 2026-09-18 +C09798 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C=C2CO C17H24O11 0 Marvin 26.1 7 2026-09-18 +C09798 InChI InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 C17H24O11 0 Marvin 26.1 7 2026-09-18 +C09798 InChIKey WSGPLSDARZNMCW-LPGRTNKPSA-N Marvin 26.1 7 2026-09-18 +C09799 SMILE CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1 C20H26O8 0 Marvin 26.1 7 2026-09-18 +C09799 InChI InChI=1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1 C20H26O8 0 Marvin 26.1 7 2026-09-18 +C09799 InChIKey MQCIJEYGQHWJFX-VZNPGGIZSA-N Marvin 26.1 7 2026-09-18 +C09800 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C16H22O10 0 Marvin 26.1 7 2026-09-18 +C09800 InChI InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 C16H22O10 0 Marvin 26.1 7 2026-09-18 +C09800 InChIKey HEYZWPRKKUGDCR-QBXMEVCASA-N Marvin 26.1 7 2026-09-18 +C09801 SMILE CC(C)CC(=O)O[C@H]1C=C2[C@H]([C@H](OC(=O)CC(C)C)OC=C2COC(C)=O)[C@@]11CO1 C22H30O8 0 Marvin 26.1 7 2026-09-18 +C09801 InChI InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 C22H30O8 0 Marvin 26.1 7 2026-09-18 +C09801 InChIKey BDIAUFOIMFAIPU-KVJIRVJXSA-N Marvin 26.1 7 2026-09-18 +C09802 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12 C17H24O10 0 Marvin 26.1 7 2026-09-18 +C09802 InChI InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 C17H24O10 0 Marvin 26.1 7 2026-09-18 +C09802 InChIKey HLXRWTJXGMHOFN-XJSNKYLASA-N Marvin 26.1 7 2026-09-18 +C09803 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-18 +C09803 InChI InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 +C09803 InChIKey ZROGCCBNZBKLEL-MFSALPCASA-N Marvin 26.1 7 2026-09-18 +C09804 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +C09804 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C09804 InChIKey OJGPEAXUHQRLNC-JZKKDOLYSA-N 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C28H34O15 0 Marvin 26.1 7 2026-09-18 +C09806 InChIKey ARGKVCXINMKCAZ-UZRWAPQLSA-N Marvin 26.1 7 2026-09-18 +C09807 SMILE COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1 C17H18O5 0 Marvin 26.1 7 2026-09-18 +C09807 InChI InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3 C17H18O5 0 Marvin 26.1 7 2026-09-18 +C09807 InChIKey PPOABILDHKLUET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09808 SMILE CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1 C26H30O11 0 Marvin 26.1 7 2026-09-18 +C09808 InChI InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1 C26H30O11 0 Marvin 26.1 7 2026-09-18 +C09808 InChIKey GRDZTDZJQRPNCN-YIANMRPHSA-N Marvin 26.1 7 2026-09-18 +C09809 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C=CCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09809 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09809 InChIKey GHVYLQATKJQWLV-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C09810 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC=CC1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09810 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09810 InChIKey WBFPJXYSCWCOLU-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C09811 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09811 InChI InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09811 InChIKey YTTZSBMCHSFQSJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C09812 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1O C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C09812 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C09812 InChIKey OIFANTIHESWSAR-AZKLLKNGSA-I Marvin 26.1 7 2026-09-18 +C09813 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1=O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C09813 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C09813 InChIKey BGLNPJARTQOCKR-OXXAVVHVSA-I Marvin 26.1 7 2026-09-18 +C09814 SMILE N#Cc1ccccc1 C7H5N 0 Marvin 26.1 7 2026-09-18 +C09814 InChI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H C7H5N 0 Marvin 26.1 7 2026-09-18 +C09814 InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09815 SMILE OC(=N)c1ccccc1 C7H7NO 0 Marvin 26.1 7 2026-09-18 +C09815 InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NO 0 Marvin 26.1 7 2026-09-18 +C09815 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09816 SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 +C09816 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-18 +C09816 InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-18 +C09817 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C09817 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C09817 InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-18 +C09818 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C09818 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C09818 InChIKey CIZCKPNGZPENDV-RUCZCKOISA-H Marvin 26.1 7 2026-09-18 +C09819 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)[C@@H](O)c1ccccc1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C09819 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19-,23+,24-,25-,26+,30-/m1/s1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C09819 InChIKey DVSQFPLMOLPRDU-BFUQQYMQSA-H Marvin 26.1 7 2026-09-18 +C09820 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)C(=O)c1ccccc1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C09820 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C09820 InChIKey SGNPJINSCKFITG-LEVHLJKTSA-H Marvin 26.1 7 2026-09-18 +C09821 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C09821 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C09821 InChIKey QFOMSXVUILWRSA-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C09822 SMILE [O-]C(=O)C1CCCCC1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 +C09822 InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 +C09822 InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C09823 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09823 InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C09823 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C09824 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1O C28H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C09824 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1 C28H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C09824 InChIKey IDVOAQDDLQQSLO-CXCAYBSSSA-I Marvin 26.1 7 2026-09-18 +C09825 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C09825 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C09825 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-18 +C09826 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C09826 InChI InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C09826 InChIKey SUYJZKRQHBQNCA-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +C09827 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +C09827 InChI InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +C09827 InChIKey URFCJEUYXNAHFI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C09828 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O C27H32O13 0 Marvin 26.1 7 2026-09-18 +C09828 InChI InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O13 0 Marvin 26.1 7 2026-09-18 +C09828 InChIKey UVPBNPUZWAOBQX-AFUJZTQMSA-N Marvin 26.1 7 2026-09-18 +C09829 SMILE COC(=O)c1ccc(O)c(c1)[C@@H]1[C@H](Oc2c1c(OC)cc(O)c2C(=O)CCc1ccccc1)C(C)(C)O C29H30O8 0 Marvin 26.1 7 2026-09-18 +C09829 InChI InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1 C29H30O8 0 Marvin 26.1 7 2026-09-18 +C09829 InChIKey KGNWKZGVYSTAOX-HOFKKMOUSA-N Marvin 26.1 7 2026-09-18 +C09830 SMILE COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 C28H34O14 0 Marvin 26.1 7 2026-09-18 +C09830 InChI InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 C28H34O14 0 Marvin 26.1 7 2026-09-18 +C09830 InChIKey NLAWPKPYBMEWIR-SKYQDXIQSA-N Marvin 26.1 7 2026-09-18 +C09831 SMILE COc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C21H22O6 0 Marvin 26.1 7 2026-09-18 +C09831 InChI InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1 C21H22O6 0 Marvin 26.1 7 2026-09-18 +C09831 InChIKey UQFQODVSORPELA-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +C09832 SMILE CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C09832 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C09832 InChIKey YHWNASRGLKJRJJ-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +C09833 SMILE COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C09833 InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C09833 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C09834 SMILE CC(C)=CCC12Oc3cc([O-])c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21 C40H35O12 -1 Marvin 26.1 7 2026-09-18 +C09834 InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26+,33-,39?,40?/m1/s1 C40H35O12 -1 Marvin 26.1 7 2026-09-18 +C09834 InChIKey XETHJOZXBVWLLM-QAHMVTMMSA-M Marvin 26.1 7 2026-09-18 +C09835 SMILE CC(C)=CCC12Oc3cc([O-])c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21 C40H35O12 -1 Marvin 26.1 7 2026-09-18 +C09835 InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26-,33-,39?,40?/m1/s1 C40H35O12 -1 Marvin 26.1 7 2026-09-18 +C09835 InChIKey XETHJOZXBVWLLM-ZGXWVFFRSA-M Marvin 26.1 7 2026-09-18 +C09836 SMILE CC(C)C12CCC(C)(OO1)C=C2 C10H16O2 0 Marvin 26.1 7 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C18H30NO4 1 Marvin 26.1 7 2026-09-18 +C09878 InChI InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/t11-,13+,14+,15+,16?,17-,18-/m0/s1 C18H30NO4 1 Marvin 26.1 7 2026-09-18 +C09878 InChIKey ZHMNKOPAHVBXQW-DXSUCPIWSA-O Marvin 26.1 7 2026-09-18 +C09879 SMILE C[C@@H]1C[C@H]2CC(=O)[C@]34CCC[NH+](C3)CCC[C@]24C(=O)C1 C17H26NO2 1 Marvin 26.1 7 2026-09-18 +C09879 InChI InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/p+1/t12-,13+,16+,17-/m1/s1 C17H26NO2 1 Marvin 26.1 7 2026-09-18 +C09879 InChIKey SJIMDGIDDDGXLI-OSRSDYAFSA-O Marvin 26.1 7 2026-09-18 +C09880 SMILE CC1=CCC2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 +C09880 InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +C09880 InChIKey GRWFGVWFFZKLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C09881 SMILE COC(=O)C(C)C[C@@]12[C@@H]3CCC[NH+]1CC=CC2=CC[C@H]3O C17H26NO3 1 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InChI=1S/C10H14O2/c1-6(2)10-7(3)8(11)4-5-9(10)12/h4-5,8-12H,1,3H2,2H3/t8-,9+,10-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C09887 InChIKey NEMBFIOCFSUBLI-AEJSXWLSSA-N Marvin 26.1 7 2026-09-18 +C09888 SMILE C[C@@H](O)[C@H]1[C@H]2[C@@H](OC1=O)[C@@H]1C[C@@H](C)C=C3[NH+]4CCC[C@@]13[C@@H]2CCC4 C20H30NO3 1 Marvin 26.1 7 2026-09-18 +C09888 InChI InChI=1S/C20H29NO3/c1-11-9-14-18-17(16(12(2)22)19(23)24-18)13-5-3-7-21-8-4-6-20(13,14)15(21)10-11/h10-14,16-18,22H,3-9H2,1-2H3/p+1/t11-,12-,13-,14+,16+,17+,18+,20-/m1/s1 C20H30NO3 1 Marvin 26.1 7 2026-09-18 +C09888 InChIKey PONWUQDRLFXKSM-GSNPUYSQSA-O Marvin 26.1 7 2026-09-18 +C09889 SMILE C[C@@H]1C[C@H]2CC3=C(CCC([O-])=N3)[C@]3(C1)[C@@H]2CCC[NH+]3C C17H26N2O 0 Marvin 26.1 7 2026-09-18 +C09889 InChI InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17?/m1/s1 C17H26N2O 0 Marvin 26.1 7 2026-09-18 +C09889 InChIKey HXJHQEWSHQXRPH-JRYBQZLYSA-N Marvin 26.1 7 2026-09-18 +C09890 SMILE C[C@@H]1C[C@H]2Cc3nc(O)ccc3[C@]3(C1)[C@@H]2CCC[NH+]3C C17H25N2O 1 Marvin 26.1 7 2026-09-18 +C09890 InChI InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17?/m1/s1 C17H25N2O 1 Marvin 26.1 7 2026-09-18 +C09890 InChIKey SIQKNJDHWYZFFT-JRYBQZLYSA-O Marvin 26.1 7 2026-09-18 +C09891 SMILE C[C@H]1C[C@H](C[C@@H]2CC[C@]3(O)[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5[NH+](C)C4)CC3=N2)[C@@H]2CCCN([C@@H]2C1)C(C)=O C30H50N3O2 1 Marvin 26.1 7 2026-09-18 +C09891 InChI InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1 C30H50N3O2 1 Marvin 26.1 7 2026-09-18 +C09891 InChIKey QRIZONDFXOOWTA-MREYPERPSA-O Marvin 26.1 7 2026-09-18 +C09892 SMILE C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@H]2CCC[NH2+][C@@H]2C1 C16H32N2 2 Marvin 26.1 7 2026-09-18 +C09892 InChI InChI=1S/C16H30N2/c1-12-9-13(11-14-5-2-3-7-17-14)15-6-4-8-18-16(15)10-12/h12-18H,2-11H2,1H3/p+2/t12-,13+,14+,15-,16-/m1/s1 C16H32N2 2 Marvin 26.1 7 2026-09-18 +C09892 InChIKey HLJWSLBSLJLQBA-LYYZXLFJSA-P Marvin 26.1 7 2026-09-18 +C09893 SMILE C[C@@H]1CCC(=C(C)C)C(=O)C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C09893 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C09893 InChIKey NZGWDASTMWDZIW-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +C09894 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C22H28O5 0 Marvin 26.1 7 2026-09-18 +C09894 InChI InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C22H28O5 0 Marvin 26.1 7 2026-09-18 +C09894 InChIKey VJFUPGQZSXIULQ-XIGJTORUSA-N Marvin 26.1 7 2026-09-18 +C09895 SMILE C[C@@H]1C[C@H]2CC3=C(CCC([O-])=N3)[C@]3(C1)[C@H]2CCC[NH+]3C C17H26N2O 0 Marvin 26.1 7 2026-09-18 +C09895 InChI InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13+,17?/m1/s1 C17H26N2O 0 Marvin 26.1 7 2026-09-18 +C09895 InChIKey HXJHQEWSHQXRPH-LKKKIQRRSA-N Marvin 26.1 7 2026-09-18 +C09896 SMILE CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O C10H14O2 0 Marvin 26.1 7 2026-09-18 +C09896 InChI InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C09896 InChIKey AKASWINDKIEEBO-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +C09897 SMILE C\C=C1\[C@H]2CC(C)=C[C@]1([NH3+])c1ccc(O)nc1C2 C15H19N2O 1 Marvin 26.1 7 2026-09-18 +C09897 InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/p+1/b11-3-/t10-,15+/m0/s1 C15H19N2O 1 Marvin 26.1 7 2026-09-18 +C09897 InChIKey APLHEOBEIBHCHW-SEQYCRGISA-O Marvin 26.1 7 2026-09-18 +C09898 SMILE CC(C)C1=CC=C(C)CC1 C10H16 0 Marvin 26.1 7 2026-09-18 +C09898 InChI 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0 Marvin 26.1 7 2026-09-18 +C09926 InChI InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-18 +C09926 InChIKey RSIWXFIBHXYNFM-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +C09927 SMILE CC(C)C[C@@H]1[C@H]2CC(C=C[C@@]2(C)Oc2c(C=O)c(O)c(C=O)c([O-])c12)C(C)C C23H29O5 -1 Marvin 26.1 7 2026-09-18 +C09927 InChI InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3/p-1/t14?,15-,18-,23-/m1/s1 C23H29O5 -1 Marvin 26.1 7 2026-09-18 +C09927 InChIKey GCAXPYWXIWWHHT-OPNYMYKSSA-M Marvin 26.1 7 2026-09-18 +C09928 SMILE COc1cc2[C@@H](O)C[C@@H](C)C(=O)c2cc1C C13H16O3 0 Marvin 26.1 7 2026-09-18 +C09928 InChI InChI=1S/C13H16O3/c1-7-4-10-9(6-12(7)16-3)11(14)5-8(2)13(10)15/h4,6,8,11,14H,5H2,1-3H3/t8-,11+/m1/s1 C13H16O3 0 Marvin 26.1 7 2026-09-18 +C09928 InChIKey UCEGSXPHVOXHBN-KCJUWKMLSA-N Marvin 26.1 7 2026-09-18 +C09929 SMILE 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C[C@@H]1CCC[C@H]([C@@H]2CNC(=[NH2+])N2)C(=O)OC[C@H](C)CCC[C@H]([C@@H]2CNC(=[NH2+])N2)C(=O)OC1 C22H40N6O4 2 Marvin 26.1 7 2026-09-18 +C09940 InChI InChI=1S/C22H38N6O4/c1-13-5-3-7-15(17-9-25-21(23)27-17)20(30)32-12-14(2)6-4-8-16(19(29)31-11-13)18-10-26-22(24)28-18/h13-18H,3-12H2,1-2H3,(H3,23,25,27)(H3,24,26,28)/p+2/t13-,14-,15-,16-,17+,18+/m1/s1 C22H40N6O4 2 Marvin 26.1 7 2026-09-18 +C09940 InChIKey CGGAHJGHSHWGLE-WJQMWINMSA-P Marvin 26.1 7 2026-09-18 +C09941 SMILE CC(C)=CCC1(CC=C(C)C)C(O)=C(C[C@@H]2[C@H](CC[C@]2(C)O)C(C)=C)C([O-])=C(C(=O)c2ccccc2)C1=O C33H41O5 -1 Marvin 26.1 7 2026-09-18 +C09941 InChI InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,35-36,38H,5,15-19H2,1-4,6-7H3/p-1/t24-,26-,32+/m1/s1 C33H41O5 -1 Marvin 26.1 7 2026-09-18 +C09941 InChIKey NTCBJJMOLYDOIE-OKQRBPQJSA-M Marvin 26.1 7 2026-09-18 +C09942 SMILE COc1cc(OC)c2c(O)c3[C@@H](C)O[C@@H](C)Cc3cc2c1 C17H20O4 0 Marvin 26.1 7 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COC(=O)c1cncc2[C@H](C)N=C([O-])Cc12 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C09985 InChI InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/p-1/t6-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C09985 InChIKey KSMITTDZTTZFML-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C09986 SMILE COC(=O)c1cncc2[C@H](C)C[C@@H](O)c12 C11H13NO3 0 Marvin 26.1 7 2026-09-18 +C09986 InChI InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1 C11H13NO3 0 Marvin 26.1 7 2026-09-18 +C09986 InChIKey SEQJFRYHSZPDOC-HZGVNTEJSA-N Marvin 26.1 7 2026-09-18 +C09987 SMILE C[C@H]1CC[C@H]2[C@H]1C[NH+](C)C[C@H]2C C11H22N 1 Marvin 26.1 7 2026-09-18 +C09987 InChI InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1 C11H22N 1 Marvin 26.1 7 2026-09-18 +C09987 InChIKey HGTMGCDIPYGVKA-ZDCRXTMVSA-O Marvin 26.1 7 2026-09-18 +C09988 SMILE C[C@H]1[C@@H]2C[NH+](C)C[C@H](C)C2=CC1=O C11H18NO 1 Marvin 26.1 7 2026-09-18 +C09988 InChI InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/p+1/t7-,8-,10-/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +C09988 InChIKey QGCAKXUASFKRJA-NRPADANISA-O Marvin 26.1 7 2026-09-18 +C09989 SMILE CC1CCC2C1C[NH+](C)CC2CO C11H22NO 1 Marvin 26.1 7 2026-09-18 +C09989 InChI InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1 C11H22NO 1 Marvin 26.1 7 2026-09-18 +C09989 InChIKey CRVXJVHSLVEDRI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C09990 SMILE C[C@@H]1CC[C@H]([NH+]2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H]([NH+]3C4)c3ccoc3)CC[C@@H]12)c1ccoc1 C30H44N2O2S 2 Marvin 26.1 7 2026-09-18 +C09990 InChI InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1 C30H44N2O2S 2 Marvin 26.1 7 2026-09-18 +C09990 InChIKey WBMOHCBEBDKSBI-JYZUVFRYSA-P Marvin 26.1 7 2026-09-18 +C09991 SMILE COCc1cncc2[C@@H](C)CCc12 C11H15NO 0 Marvin 26.1 7 2026-09-18 +C09991 InChI InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 C11H15NO 0 Marvin 26.1 7 2026-09-18 +C09991 InChIKey ZRJLCVQCZVXUFB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C09992 SMILE CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)c3cccnc3CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c3ccccc3)[C@@H]2OC(C)=O)[C@]1(C)O C43H49NO19 0 Marvin 26.1 7 2026-09-18 +C09992 InChI InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1 C43H49NO19 0 Marvin 26.1 7 2026-09-18 +C09992 InChIKey XQDBHSNYTFRCNJ-OURLNJDISA-N Marvin 26.1 7 2026-09-18 +C09993 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C)[NH+](C)C)[C@@H](Oc2ccc(cc2)\C=C/N=C1/[O-])C(C)C C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 +C09993 InChI InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/p-1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 +C09993 InChIKey OMVRKRVDDRUXPW-RJJCKBEYSA-M Marvin 26.1 7 2026-09-18 +C09994 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](Cc2ccccc2)[NH+](C)C)[C@H](Oc2ccc(cc2)\C=C/N=C1/[O-])c1ccccc1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 +C09994 InChI InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/p-1/b21-20-/t23-,28-,29-,30-,31+/m0/s1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 +C09994 InChIKey GVFKEVFAPIUOAI-ONQAJXPKSA-M Marvin 26.1 7 2026-09-18 +C09995 SMILE C[NH+](C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C42H44N5O5 -1 Marvin 26.1 7 2026-09-18 +C09995 InChI InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/p-1/b25-24-/t34-,35-,36-,37-,38+/m0/s1 C42H44N5O5 -1 Marvin 26.1 7 2026-09-18 +C09995 InChIKey WQGSMNQYDWWZGF-RLLMKXODSA-M Marvin 26.1 7 2026-09-18 +C09996 SMILE C[NH2+][C@@H](C(C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2c[nH]c3ccccc23)[NH+]=C1[O-])C(C)C C31H38N5O4 -1 Marvin 26.1 7 2026-09-18 +C09996 InChI InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/p-1/b15-14-/t25-,26-,27-,28-/m0/s1 C31H38N5O4 -1 Marvin 26.1 7 2026-09-18 +C09996 InChIKey SBDJWBSJRCPRDV-DAEFBSHISA-M Marvin 26.1 7 2026-09-18 +C09997 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](Cc2c[nH]c3ccccc23)[NH+](C)C)[C@@H](Oc2ccc(cc2)\C=C/N=C1/[O-])C(C)C C33H42N5O4 -1 Marvin 26.1 7 2026-09-18 +C09997 InChI InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/p-1/b17-16-/t21-,27-,28-,29-,30-/m0/s1 C33H42N5O4 -1 Marvin 26.1 7 2026-09-18 +C09997 InChIKey ZNUMAFXIQXNMMH-UZFRKIFNSA-M Marvin 26.1 7 2026-09-18 +C09998 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccccc1)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)\C=C/N=C([O-])\[C@H](Cc3ccccc3)[NH+]=C([O-])[C@@H]12 C39H46N5O5 -1 Marvin 26.1 7 2026-09-18 +C09998 InChI InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/p-1/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1 C39H46N5O5 -1 Marvin 26.1 7 2026-09-18 +C09998 InChIKey BZXBQQGSSIQELG-HVQQJYASSA-M Marvin 26.1 7 2026-09-18 +C09999 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@@H]([NH+]=C1[O-])C(=O)c1ccccc1)c1ccccc1 C34H37N4O5 -1 Marvin 26.1 7 2026-09-18 +C09999 InChI InChI=1S/C34H38N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-29,31H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/p-1/b21-20-/t22-,27-,28-,29-,31+/m0/s1 C34H37N4O5 -1 Marvin 26.1 7 2026-09-18 +C09999 InChIKey JGTFUPZKTHJDJO-NLPARSELSA-M Marvin 26.1 7 2026-09-18 +C10000 SMILE C[NH+](C)[C@@H](Cc1ccccc1)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@@H]2CCCN2C1=O)c1ccccc1 C33H35N4O4 -1 Marvin 26.1 7 2026-09-18 +C10000 InChI InChI=1S/C33H36N4O4/c1-36(2)28(22-24-10-5-3-6-11-24)32(39)35-29-30(25-12-7-4-8-13-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27-14-9-21-37(27)33(29)40/h3-8,10-13,15-20,27-30H,9,14,21-22H2,1-2H3,(H,34,38)(H,35,39)/p-1/b20-19-/t27-,28-,29-,30+/m0/s1 C33H35N4O4 -1 Marvin 26.1 7 2026-09-18 +C10000 InChIKey DTRFQNPOYWLHOU-RIINEJRYSA-M Marvin 26.1 7 2026-09-18 +C10001 SMILE CC(C)[C@@H]1Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C([O-])[C@H]1N=C([O-])[C@@H]1CCC[NH+]1C C29H35N4O4 -1 Marvin 26.1 7 2026-09-18 +C10001 InChI InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/p-1/b16-15-/t23-,24-,25-,26-/m0/s1 C29H35N4O4 -1 Marvin 26.1 7 2026-09-18 +C10001 InChIKey IDZLSIWTJUALRQ-JKNOKTCPSA-M Marvin 26.1 7 2026-09-18 +C10002 SMILE CC(C)C[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 +C10002 InChI InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/p-1/b20-19-/t28-,29-,30-,31+/m0/s1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 +C10002 InChIKey NAMLDTWANUOXLT-GQIVPORTSA-M Marvin 26.1 7 2026-09-18 +C10003 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](CC(C)C)[NH+]=C1[O-])C(C)C C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 +C10003 InChI InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/p-1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 +C10003 InChIKey ULQXKOIGVXLOOC-RJJCKBEYSA-M Marvin 26.1 7 2026-09-18 +C10004 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H]1C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C([O-])=NCC(=O)c2ccc(OC1(C)C)cc2 C37H47N6O6 -3 Marvin 26.1 7 2026-09-18 +C10004 InChI InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)/p-3/t22-,28-,30-,31-,32+/m0/s1 C37H47N6O6 -3 Marvin 26.1 7 2026-09-18 +C10004 InChIKey ATQXXRJEZULCTG-DLCFQVRISA-K Marvin 26.1 7 2026-09-18 +C10005 SMILE CC[C@@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](CC(C)C)[NH+]=C1[O-])c1ccccc1 C31H41N4O4 -1 Marvin 26.1 7 2026-09-18 +C10005 InChI InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/p-1/b18-17-/t21-,25+,26+,27+,28-/m1/s1 C31H41N4O4 -1 Marvin 26.1 7 2026-09-18 +C10005 InChIKey KGRSGRNSVOPQEA-NNQIDPCFSA-M Marvin 26.1 7 2026-09-18 +C10006 SMILE CC(C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C33H37N4O4 -1 Marvin 26.1 7 2026-09-18 +C10006 InChI InChI=1S/C33H38N4O4/c1-22(2)29(37(3)4)33(40)36-28-30(25-13-9-6-10-14-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27(35-32(28)39)21-24-11-7-5-8-12-24/h5-20,22,27-30H,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/p-1/b20-19-/t27-,28-,29-,30+/m0/s1 C33H37N4O4 -1 Marvin 26.1 7 2026-09-18 +C10006 InChIKey QMQZKCJJHAIMPG-RIINEJRYSA-M Marvin 26.1 7 2026-09-18 +C10007 SMILE CC(C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2c[nH]c3ccccc23)[NH+]=C1[O-])c1ccccc1 C35H38N5O4 -1 Marvin 26.1 7 2026-09-18 +C10007 InChI InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/p-1/b19-18-/t29-,30-,31-,32+/m0/s1 C35H38N5O4 -1 Marvin 26.1 7 2026-09-18 +C10007 InChIKey BDHCXPWIDHVEQN-LKTJRWEVSA-M Marvin 26.1 7 2026-09-18 +C10008 SMILE C[NH2+][C@@H](C(C)C)C(=O)O[C@H]([C@@H](N=C(O)C(N=C([O-])[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C)=C(C)C)C(\[O-])=N/C=C\c1ccc(O)cc1)c1ccccc1 C39H49N5O7 0 Marvin 26.1 7 2026-09-18 +C10008 InChI InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35-/m0/s1 C39H49N5O7 0 Marvin 26.1 7 2026-09-18 +C10008 InChIKey HXLYZPGZSZWTSW-ISFPBDNKSA-N Marvin 26.1 7 2026-09-18 +C10009 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2cc(ccc2OC)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])[NH+](C)C C29H37N4O4 -1 Marvin 26.1 7 2026-09-18 +C10009 InChI InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/p-1/b15-14-/t19-,23-,24-,26-/m0/s1 C29H37N4O4 -1 Marvin 26.1 7 2026-09-18 +C10009 InChIKey ZGVZGFFCCVLGFC-BTIMGDGLSA-M Marvin 26.1 7 2026-09-18 +C10010 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2cc(ccc2OC)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])[NH2+]C C28H35N4O4 -1 Marvin 26.1 7 2026-09-18 +C10010 InChI InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/p-1/b14-13-/t18-,22-,23-,25-/m0/s1 C28H35N4O4 -1 Marvin 26.1 7 2026-09-18 +C10010 InChIKey HBLUGHSSFJXCOA-DEYBTNLMSA-M Marvin 26.1 7 2026-09-18 +C10011 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H]2[C@H](CCN2C(=O)C[NH+](C)C)Oc2ccc(cc2)\C=C/N=C1/[O-] C23H32N4O4 0 Marvin 26.1 7 2026-09-18 +C10011 InChI InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1 C23H32N4O4 0 Marvin 26.1 7 2026-09-18 +C10011 InChIKey JPEVGZLXTREPOA-WRFCVBCGSA-N Marvin 26.1 7 2026-09-18 +C10012 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CN=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C C31H43N4O5 -1 Marvin 26.1 7 2026-09-18 +C10012 InChI InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/p-1/t20-,24-,25?,26-,27-,28-/m0/s1 C31H43N4O5 -1 Marvin 26.1 7 2026-09-18 +C10012 InChIKey STKZKAJIJHJDCQ-CVCFRWPJSA-M Marvin 26.1 7 2026-09-18 +C10013 SMILE CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(cc3)\C=C/N=C([O-])\[C@@H]([NH+]=C2[O-])C(C)C)c2ccccc2)C1=O C30H37N4O4 -1 Marvin 26.1 7 2026-09-18 +C10013 InChI InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/p-1/b18-17-/t24?,25-,26-,27+/m0/s1 C30H37N4O4 -1 Marvin 26.1 7 2026-09-18 +C10013 InChIKey WAYZHHGAMCRHBA-TYLJBMGJSA-M Marvin 26.1 7 2026-09-18 +C10014 SMILE C[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C C38H44N5O5 -1 Marvin 26.1 7 2026-09-18 +C10014 InChI InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/p-1/b21-20-/t30-,31-,32-,33-,34-/m0/s1 C38H44N5O5 -1 Marvin 26.1 7 2026-09-18 +C10014 InChIKey OKWFLKIFQAURIN-RQXRXZBQSA-M Marvin 26.1 7 2026-09-18 +C10015 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/N=C([O-])\[C@@H]4CCCN4C(=O)[C@@H]12)c(OC)c3 C33H48N5O6 -1 Marvin 26.1 7 2026-09-18 +C10015 InChI InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/p-1/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1 C33H48N5O6 -1 Marvin 26.1 7 2026-09-18 +C10015 InChIKey NXCUAFMNFVTKHA-YEEQOOFQSA-M Marvin 26.1 7 2026-09-18 +C10016 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/N=C([O-])\[C@@H]4CCCN4C(=O)[C@@H]12)c(O)c3 C32H46N5O6 -1 Marvin 26.1 7 2026-09-18 +C10016 InChI InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/p-1/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1 C32H46N5O6 -1 Marvin 26.1 7 2026-09-18 +C10016 InChIKey BRUITOXHBSVJME-IIMYRAIISA-M Marvin 26.1 7 2026-09-18 +C10017 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])c(c([O-])cc2O1)-c1c(O)cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C30H15O10 -3 Marvin 26.1 7 2026-09-18 +C10017 InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-18 +C10017 InChIKey BACLASYRJRZXMY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C10018 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])cc([O-])c(c2O1)-c1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C30H15O10 -3 Marvin 26.1 7 2026-09-18 +C10018 InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-18 +C10018 InChIKey YUSWMAULDXZHPY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C10019 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 +C10019 InChI InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3/p-1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 +C10019 InChIKey LZERJKGWTQYMBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10020 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 +C10020 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 +C10020 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-18 +C10021 SMILE COC1=C(Oc2cc([O-])c(OC)c(O)c2C1=O)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +C10021 InChI InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +C10021 InChIKey KIGVXRGRNLQNNI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10022 SMILE COc1cc([O-])cc2OC(=C(O)C(=O)c12)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C10022 InChI InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C10022 InChIKey RJBAXROZAXAEEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10023 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C10023 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C10023 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10024 SMILE COc1cc2OC(=CC(=O)c2c(OC)c1OC)c1ccccc1 C18H16O5 0 Marvin 26.1 7 2026-09-18 +C10024 InChI InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 C18H16O5 0 Marvin 26.1 7 2026-09-18 +C10024 InChIKey HJNJAUYFFFOFBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10025 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-18 +C10025 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-18 +C10025 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 +C10026 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C26H26O15 -2 Marvin 26.1 7 2026-09-18 +C10026 InChI InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/p-2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C26H26O15 -2 Marvin 26.1 7 2026-09-18 +C10026 InChIKey XBGYTZHKGMCEGE-VYUBKLCTSA-L Marvin 26.1 7 2026-09-18 +C10027 SMILE COC1=C(Oc2c(OC)c(OC)cc(O)c2C1=O)c1cccc(Cl)c1[O-] C18H14ClO7 -1 Marvin 26.1 7 2026-09-18 +C10027 InChI InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3/p-1 C18H14ClO7 -1 Marvin 26.1 7 2026-09-18 +C10027 InChIKey JLSQXYITDXJTKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10028 SMILE Oc1cc([O-])cc2OC(=CC(=O)c12)c1ccccc1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 +C10028 InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 +C10028 InChIKey RTIXKCRFFJGDFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10029 SMILE COc1cc(OC)c2C(=O)C=C(Oc2c1)c1ccccc1 C17H14O4 0 Marvin 26.1 7 2026-09-18 +C10029 InChI InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 C17H14O4 0 Marvin 26.1 7 2026-09-18 +C10029 InChIKey JRFZSUMZAUHNSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10030 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +C10030 InChI InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +C10030 InChIKey NBVTYGIYKCPHQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10031 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +C10031 InChI InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +C10031 InChIKey QQBSPLCHDUCBNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10032 SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c(OC)c(OC)cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C10032 InChI InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C10032 InChIKey VKOSQMWSWLZQPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10033 SMILE 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InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C10111 InChIKey KRFBMPVGAYGGJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10112 SMILE COc1ccc(cc1OC)C1=CC(=O)c2c(OC)c(OC)c(OC)c(OC)c2O1 C21H22O8 0 Marvin 26.1 7 2026-09-18 +C10112 InChI InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 C21H22O8 0 Marvin 26.1 7 2026-09-18 +C10112 InChIKey MRIAQLRQZPPODS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10113 SMILE Oc1cc([O-])c(O)c2OC(=CC(=O)c12)c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C10113 InChI InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +C10113 InChIKey ZFKKRRMUPBBYRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10114 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 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COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(O)c(OC)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 +C10117 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 +C10117 InChIKey KQFUXLQBMQGNRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10118 SMILE COc1c([O-])cc2OC(=C([O-])C(=O)c2c1O)c1ccc(O)c(O)c1 C16H10O8 -2 Marvin 26.1 7 2026-09-18 +C10118 InChI InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3/p-2 C16H10O8 -2 Marvin 26.1 7 2026-09-18 +C10118 InChIKey JMIFIYIEXODVTO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10119 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C10119 InChI InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C10119 InChIKey QWUHUBDKQQPMQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10120 SMILE Cc1c([O-])cc2OC(=C(O)C(=O)c2c1[O-])c1ccc(O)c(O)c1 C16H10O7 -2 Marvin 26.1 7 2026-09-18 +C10120 InChI InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3/p-2 C16H10O7 -2 Marvin 26.1 7 2026-09-18 +C10120 InChIKey DTFXGVGIKNSCQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10121 SMILE Oc1ccc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 +C10121 InChI InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 +C10121 InChIKey KYLWJAUHHPTDDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10122 SMILE OC1=C(Oc2cc([O-])c(O)c([O-])c2C1=O)c1ccc(O)c(O)c1 C15H8O8 -2 Marvin 26.1 7 2026-09-18 +C10122 InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H/p-2 C15H8O8 -2 Marvin 26.1 7 2026-09-18 +C10122 InChIKey ZVOLCUVKHLEPEV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10123 SMILE O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCC[NH2+]1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C10123 InChI InChI=1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/p+1/b12-11+/t18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C10123 InChIKey XNURMNJHFKSULV-DXRVJIQQSA-O Marvin 26.1 7 2026-09-18 +C10124 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12 C8H15NO4 0 Marvin 26.1 7 2026-09-18 +C10124 InChI InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1 C8H15NO4 0 Marvin 26.1 7 2026-09-18 +C10124 InChIKey AIQMLBKBQCVDEY-DWOUCZDBSA-N Marvin 26.1 7 2026-09-18 +C10125 SMILE CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 C12H21N2O 1 Marvin 26.1 7 2026-09-18 +C10125 InChI InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/t12-/m1/s1 C12H21N2O 1 Marvin 26.1 7 2026-09-18 +C10125 InChIKey APKLQIQRPUDADG-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +C10126 SMILE C1[NH2+][C@@H](CC=C1)c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +C10126 InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +C10126 InChIKey SOPPBXUYQGUQHE-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +C10127 SMILE COC1=CC(=O)OC(=C1)c1cccnc1 C11H9NO3 0 Marvin 26.1 7 2026-09-18 +C10127 InChI InChI=1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3 C11H9NO3 0 Marvin 26.1 7 2026-09-18 +C10127 InChIKey WOOQLVPKDONBEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10128 SMILE C[NH+]1CCC=C(C1)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-18 +C10128 InChI InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) C7H11NO2 0 Marvin 26.1 7 2026-09-18 +C10128 InChIKey DNJFTXKSFAMXQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10129 SMILE COC(=O)C1=CCC[NH+](C)C1 C8H14NO2 1 Marvin 26.1 7 2026-09-18 +C10129 InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1 C8H14NO2 1 Marvin 26.1 7 2026-09-18 +C10129 InChIKey HJJPJSXJAXAIPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10130 SMILE C[NH+]1CCCC[C@@H]1[C@H]1CC[C@H]2N(C1)C(=O)C=Cc1ccccc21 C20H27N2O 1 Marvin 26.1 7 2026-09-18 +C10130 InChI InChI=1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/t16-,18+,19+/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-18 +C10130 InChIKey SYCAKKSJEGVPOL-QXAKKESOSA-O Marvin 26.1 7 2026-09-18 +C10131 SMILE O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1 C19H27N2O 1 Marvin 26.1 7 2026-09-18 +C10131 InChI InChI=1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/b12-11-/t17-,18+/m1/s1 C19H27N2O 1 Marvin 26.1 7 2026-09-18 +C10131 InChIKey XIZYLQMCWHMQNP-ZHJNCLIFSA-O Marvin 26.1 7 2026-09-18 +C10132 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 C8H15NO4 0 Marvin 26.1 7 2026-09-18 +C10132 InChI InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1 C8H15NO4 0 Marvin 26.1 7 2026-09-18 +C10132 InChIKey AIQMLBKBQCVDEY-OZRXBMAMSA-N Marvin 26.1 7 2026-09-18 +C10133 SMILE NC(=[NH2+])c1cc[nH]c1 C5H8N3 1 Marvin 26.1 7 2026-09-18 +C10133 InChI InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)/p+1 C5H8N3 1 Marvin 26.1 7 2026-09-18 +C10133 InChIKey XVEVWOAHSYZRQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10134 SMILE O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O C12H15NO7 0 Marvin 26.1 7 2026-09-18 +C10134 InChI InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-18 +C10134 InChIKey ASJDJBXXEHTEBW-GPTQDWHKSA-N Marvin 26.1 7 2026-09-18 +C10135 SMILE C[C@H]1[NH2+][C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)[NH2+]1 C28H52N2O4 2 Marvin 26.1 7 2026-09-18 +C10135 InChI InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2/t21-,22?,23+,24+,25-,26-/m0/s1 C28H52N2O4 2 Marvin 26.1 7 2026-09-18 +C10135 InChIKey AMSCMASJCYVAIF-HIBKZIAOSA-P Marvin 26.1 7 2026-09-18 +C10136 SMILE C[C@H]1[NH2+][C@@H](CCCCCCCCCCC(C)=O)CC[C@H]1O C18H36NO2 1 Marvin 26.1 7 2026-09-18 +C10136 InChI InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 +C10136 InChIKey QPRMGHKASRLPJP-FGTMMUONSA-O Marvin 26.1 7 2026-09-18 +C10137 SMILE COc1ccc(cc1OC)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)[NH+]1C C14H22NO4 1 Marvin 26.1 7 2026-09-18 +C10137 InChI InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/t8-,12-,13-,14-/m1/s1 C14H22NO4 1 Marvin 26.1 7 2026-09-18 +C10137 InChIKey WCNPJVPXLWJQIR-HKSFMPNISA-O Marvin 26.1 7 2026-09-18 +C10138 SMILE CCCC1=NCCCC1 C8H15N 0 Marvin 26.1 7 2026-09-18 +C10138 InChI InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 C8H15N 0 Marvin 26.1 7 2026-09-18 +C10138 InChIKey PQSOVRNZJIENNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10139 SMILE CC\C=C\C=C\C=C\C=C\[C@@H]1CC[C@H](O)[C@H](C)[NH+]1C C17H28NO 1 Marvin 26.1 7 2026-09-18 +C10139 InChI InChI=1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1 C17H28NO 1 Marvin 26.1 7 2026-09-18 +C10139 InChIKey UIYRNLNPZZABGX-JSWQWYJJSA-O Marvin 26.1 7 2026-09-18 +C10140 SMILE N[C@@]1(CC[NH2+]C1)C([O-])=O C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +C10140 InChI InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +C10140 InChIKey DWAKXSZUASEUHH-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C10141 SMILE OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +C10141 InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +C10141 InChIKey LXBIFEVIBLOUGU-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 +C10142 SMILE C[NH+]1C[C@H]2CC[C@@H]1C[C@@]21CC(C)=CC(=O)O1 C13H20NO2 1 Marvin 26.1 7 2026-09-18 +C10142 InChI InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/t10-,11-,13+/m1/s1 C13H20NO2 1 Marvin 26.1 7 2026-09-18 +C10142 InChIKey YBQKKTNDAXVYGX-WZRBSPASSA-O Marvin 26.1 7 2026-09-18 +C10143 SMILE OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O C6H13NO4 0 Marvin 26.1 7 2026-09-18 +C10143 InChI InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-18 +C10143 InChIKey PFYHYHZGDNWFIF-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 +C10144 SMILE OC[C@H]1[NH2+]CC[C@@H](O)[C@@H]1O C6H14NO3 1 Marvin 26.1 7 2026-09-18 +C10144 InChI InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1 C6H14NO3 1 Marvin 26.1 7 2026-09-18 +C10144 InChIKey YZNNBIPIQWYLDM-HSUXUTPPSA-O Marvin 26.1 7 2026-09-18 +C10145 SMILE C[C@H]1OC(=O)[C@@H](\N=C\c2ccc(CO)n2C2[C@H](C)[C@@H](C)OC2=O)[C@@H]1C C18H24N2O5 0 Marvin 26.1 7 2026-09-18 +C10145 InChI InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16?/m1/s1 C18H24N2O5 0 Marvin 26.1 7 2026-09-18 +C10145 InChIKey RYQKWJPWKLPCHJ-NWZRZUMISA-N Marvin 26.1 7 2026-09-18 +C10146 SMILE CCCCc1ccc(nc1)C([O-])=O C10H12NO2 -1 Marvin 26.1 7 2026-09-18 +C10146 InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10H12NO2 -1 Marvin 26.1 7 2026-09-18 +C10146 InChIKey DGMPVYSXXIOGJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10147 SMILE C[NH+]1[C@H](CC[C@@H]1[C@@H]1SSC[C@@H]1O)[C@@H]1SSC[C@@H]1O C11H20NO2S4 1 Marvin 26.1 7 2026-09-18 +C10147 InChI InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/p+1/t6-,7-,8+,9+,10+,11+/m1/s1 C11H20NO2S4 1 Marvin 26.1 7 2026-09-18 +C10147 InChIKey BEZBZIDWLUURMB-VCACHIOZSA-O Marvin 26.1 7 2026-09-18 +C10148 SMILE Oc1ccc(cc1)C(C#N)N1CCCCC1 C13H16N2O 0 Marvin 26.1 7 2026-09-18 +C10148 InChI InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2 C13H16N2O 0 Marvin 26.1 7 2026-09-18 +C10148 InChIKey HNFAREZIVBKEJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10149 SMILE [O-]C(=O)C1=CCC[NH2+]C1 C6H9NO2 0 Marvin 26.1 7 2026-09-18 +C10149 InChI InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-18 +C10149 InChIKey QTDZOWFRBNTPQR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10150 SMILE COc1nc(O)c(C(=O)[C@H](C)C\C=C\C)c(O)c1OC C14H19NO5 0 Marvin 26.1 7 2026-09-18 +C10150 InChI InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1 C14H19NO5 0 Marvin 26.1 7 2026-09-18 +C10150 InChIKey FPYAYFJAGDIMEX-HQZHTGGTSA-N Marvin 26.1 7 2026-09-18 +C10151 SMILE C[N+]1(C)CCC(O)[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 +C10151 InChI InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-18 +C10151 InChIKey DJMIFDZBCUUQJN-GDVGLLTNSA-N Marvin 26.1 7 2026-09-18 +C10152 SMILE C[C@@H](O)C[C@H]1CCC[NH+]1C C8H18NO 1 Marvin 26.1 7 2026-09-18 +C10152 InChI InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +C10152 InChIKey CWMYODFAUAJKIV-HTQZYQBOSA-O Marvin 26.1 7 2026-09-18 +C10153 SMILE CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)[NH+]1C C18H26NO2 1 Marvin 26.1 7 2026-09-18 +C10153 InChI InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17?/m1/s1 C18H26NO2 1 Marvin 26.1 7 2026-09-18 +C10153 InChIKey SEUNPTJHBYYPOX-GARXDOFDSA-O Marvin 26.1 7 2026-09-18 +C10154 SMILE C[C@@H]1[NH2+][C@H](CCCCCCCCCCC2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)[NH2+]3)C[NH+]3CCCC23)CC[C@@H]1O C40H78N3O2 3 Marvin 26.1 7 2026-09-18 +C10154 InChI InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/p+3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1 C40H78N3O2 3 Marvin 26.1 7 2026-09-18 +C10154 InChIKey JOTBJXJGDRSICD-TWELVPRFSA-Q Marvin 26.1 7 2026-09-18 +C10155 SMILE O[C@H]1C[NH+]2CCCC[C@H]2[C@@H]1O C8H16NO2 1 Marvin 26.1 7 2026-09-18 +C10155 InChI InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1 C8H16NO2 1 Marvin 26.1 7 2026-09-18 +C10155 InChIKey SQECYPINZNWUTE-FXQIFTODSA-O Marvin 26.1 7 2026-09-18 +C10156 SMILE C[NH+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 +C10156 InChI InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+ C22H30NO2 1 Marvin 26.1 7 2026-09-18 +C10156 InChIKey OWGJQNXIWMMDTH-COPRSSIGSA-O Marvin 26.1 7 2026-09-18 +C10157 SMILE C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1 C22H26NO2 1 Marvin 26.1 7 2026-09-18 +C10157 InChI InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+ C22H26NO2 1 Marvin 26.1 7 2026-09-18 +C10157 InChIKey IDEMKXUAULKYJV-BGYRXZFFSA-O Marvin 26.1 7 2026-09-18 +C10158 SMILE CC1CC2CC(=O)C1C(C)=N2 C9H13NO 0 Marvin 26.1 7 2026-09-18 +C10158 InChI InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3 C9H13NO 0 Marvin 26.1 7 2026-09-18 +C10158 InChIKey XWZBTIGBVQYTRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10159 SMILE CCC[C@H]1CCCC[NH+]1C C9H20N 1 Marvin 26.1 7 2026-09-18 +C10159 InChI InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1 C9H20N 1 Marvin 26.1 7 2026-09-18 +C10159 InChIKey CUBHREGSQFAWDJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +C10160 SMILE C1CN=C(C1)c1cccnc1 C9H10N2 0 Marvin 26.1 7 2026-09-18 +C10160 InChI InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 C9H10N2 0 Marvin 26.1 7 2026-09-18 +C10160 InChIKey DPNGWXJMIILTBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10161 SMILE Cn1cccc1-c1cccnc1 C10H10N2 0 Marvin 26.1 7 2026-09-18 +C10161 InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 C10H10N2 0 Marvin 26.1 7 2026-09-18 +C10161 InChIKey RYFOJXFXERAMLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10162 SMILE C\C=C\C=C\C=C\C1=NCCCC1 C12H17N 0 Marvin 26.1 7 2026-09-18 +C10162 InChI InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+ C12H17N 0 Marvin 26.1 7 2026-09-18 +C10162 InChIKey DHQABWCNLXWKMG-ILWUCBPQSA-N Marvin 26.1 7 2026-09-18 +C10163 SMILE O[C@@H]1CCCC[C@@]11CCC[NH2+]C1 C10H20NO 1 Marvin 26.1 7 2026-09-18 +C10163 InChI InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/t9-,10+/m1/s1 C10H20NO 1 Marvin 26.1 7 2026-09-18 +C10163 InChIKey POCJOGNVFHPZNS-ZJUUUORDSA-O Marvin 26.1 7 2026-09-18 +C10164 SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +C10164 InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +C10164 InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10165 SMILE C\C=C\[C@H]1CCC[C@@H](C)[NH2+]1 C9H18N 1 Marvin 26.1 7 2026-09-18 +C10165 InChI InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/b5-3+/t8-,9+/m1/s1 C9H18N 1 Marvin 26.1 7 2026-09-18 +C10165 InChIKey CXQRNYIKPJXYLU-ZHBVTVBMSA-O Marvin 26.1 7 2026-09-18 +C10166 SMILE COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC C17H19NO5 0 Marvin 26.1 7 2026-09-18 +C10166 InChI InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ C17H19NO5 0 Marvin 26.1 7 2026-09-18 +C10166 InChIKey VABYUUZNAVQNPG-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +C10167 SMILE CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)[NH2+]1 C18H36NO3 1 Marvin 26.1 7 2026-09-18 +C10167 InChI InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/t15-,17-,18+/m1/s1 C18H36NO3 1 Marvin 26.1 7 2026-09-18 +C10167 InChIKey KYBOBXNXZQTAKA-NXHRZFHOSA-O Marvin 26.1 7 2026-09-18 +C10168 SMILE CCC[C@H]1CC[C@H](O)C[NH2+]1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +C10168 InChI InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +C10168 InChIKey BQSAUYXITCMAKS-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 +C10169 SMILE COc1ccc(cc1OC)C(=O)CC1CCC[NH2+]1 C14H20NO3 1 Marvin 26.1 7 2026-09-18 +C10169 InChI InChI=1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3/p+1 C14H20NO3 1 Marvin 26.1 7 2026-09-18 +C10169 InChIKey TYXKSMFICLVQCO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10170 SMILE O=C([C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)c1ccccc1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 C38H50N4O2 2 Marvin 26.1 7 2026-09-18 +C10170 InChI InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/t31-,32-,33-,34-,35-,36-/m1/s1 C38H50N4O2 2 Marvin 26.1 7 2026-09-18 +C10170 InChIKey OHNNTQXKHRISJP-HLPCWDLKSA-P Marvin 26.1 7 2026-09-18 +C10171 SMILE C[NH+]1CCCC[C@H]1C[C@H](O)c1ccccc1 C14H22NO 1 Marvin 26.1 7 2026-09-18 +C10171 InChI InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1 C14H22NO 1 Marvin 26.1 7 2026-09-18 +C10171 InChIKey GOWRYACIDZSIHI-KBPBESRZSA-O Marvin 26.1 7 2026-09-18 +C10172 SMILE C[N+]1(C)CCC[C@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 +C10172 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-18 +C10172 InChIKey CMUNUTVVOOHQPW-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C10173 SMILE O[C@@H]1C[NH+]2CCC[C@@H](O)[C@@H]2[C@@H]1O C8H16NO3 1 Marvin 26.1 7 2026-09-18 +C10173 InChI InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8-/m1/s1 C8H16NO3 1 Marvin 26.1 7 2026-09-18 +C10173 InChIKey FXUAIOOAOAVCGD-WCTZXXKLSA-O Marvin 26.1 7 2026-09-18 +C10174 SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCC1 C16H17NO3 0 Marvin 26.1 7 2026-09-18 +C10174 InChI InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ C16H17NO3 0 Marvin 26.1 7 2026-09-18 +C10174 InChIKey GQIJYUMTOUBHSH-IJIVKGSJSA-N Marvin 26.1 7 2026-09-18 +C10175 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C32H37O20 -1 Marvin 26.1 7 2026-09-18 +C10175 InChI InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1 C32H37O20 -1 Marvin 26.1 7 2026-09-18 +C10175 InChIKey RLTNQOUWXZXZCS-VMMUDTPISA-M Marvin 26.1 7 2026-09-18 +C10176 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C10176 InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +C10176 InChIKey JGUZGNYPMHHYRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10177 SMILE 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C82H52O52 -2 Marvin 26.1 7 2026-09-18 +C10210 InChI InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/p-2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C82H52O52 -2 Marvin 26.1 7 2026-09-18 +C10210 InChIKey BZAFROBDXRJYTQ-JVEQELPQSA-L Marvin 26.1 7 2026-09-18 +C10211 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c([O-])cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C41H23O26 -3 Marvin 26.1 7 2026-09-18 +C10211 InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-3/t17-,32-,34+,35-,41?/m1/s1 C41H23O26 -3 Marvin 26.1 7 2026-09-18 +C10211 InChIKey OAZHOQDMOPZBMN-RBKPYHMISA-K Marvin 26.1 7 2026-09-18 +C10212 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12 C41H27O26 -1 Marvin 26.1 7 2026-09-18 +C10212 InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/p-1/t19-,33-,34+,35-,41+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 +C10212 InChIKey SWRFKGRMQVLMKA-JIZJWZDPSA-M Marvin 26.1 7 2026-09-18 +C10213 SMILE O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c([O-])c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 +C10213 InChI InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/p-1/t16-,32+,34-,35+,36+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 +C10213 InChIKey MMQXBTULXAEKQE-VSLJGAQWSA-M Marvin 26.1 7 2026-09-18 +C10214 SMILE O[C@H]1[C@H]2[C@H](CC([O-])=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4 C41H28O27 -2 Marvin 26.1 7 2026-09-18 +C10214 InChI InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/p-2/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 C41H28O27 -2 Marvin 26.1 7 2026-09-18 +C10214 InChIKey HGJXAVROWQLCTP-YABCKIEDSA-L Marvin 26.1 7 2026-09-18 +C10215 SMILE O[C@H]1[C@H]2[C@H](CC([O-])=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1 C41H31O27 -1 Marvin 26.1 7 2026-09-18 +C10215 InChI InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/p-1/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 C41H31O27 -1 Marvin 26.1 7 2026-09-18 +C10215 InChIKey YGVHOSGNOYKRIH-FJPMMHPYSA-M Marvin 26.1 7 2026-09-18 +C10216 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O9 0 Marvin 26.1 7 2026-09-18 +C10216 InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 C21H20O9 0 Marvin 26.1 7 2026-09-18 +C10216 InChIKey KYQZWONCHDNPDP-QNDFHXLGSA-N Marvin 26.1 7 2026-09-18 +C10217 SMILE O[C@@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c1ccc(O)c(O)c1 C24H20O9 0 Marvin 26.1 7 2026-09-18 +C10217 InChI InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 C24H20O9 0 Marvin 26.1 7 2026-09-18 +C10217 InChIKey LKCOZWLUAKSRQM-UMAWSMADSA-N Marvin 26.1 7 2026-09-18 +C10218 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@H]4[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c([O-])c(O)c3)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +C10218 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +C10218 InChIKey BGZMXYWCTRIUII-YLVKXZTISA-L Marvin 26.1 7 2026-09-18 +C10219 SMILE O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2 C27H22O18 0 Marvin 26.1 7 2026-09-18 +C10219 InChI InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 C27H22O18 0 Marvin 26.1 7 2026-09-18 +C10219 InChIKey TUSDEZXZIZRFGC-XIGLUPEJSA-N Marvin 26.1 7 2026-09-18 +C10220 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)C([O-])=O C35H27O22 -1 Marvin 26.1 7 2026-09-18 +C10220 InChI InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/p-1/t23-,24-,29-,35+/m1/s1 C35H27O22 -1 Marvin 26.1 7 2026-09-18 +C10220 InChIKey IECIGJUPCKCYMX-ZVLUUUFJSA-M Marvin 26.1 7 2026-09-18 +C10221 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-18 +C10221 InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 C30H26O12 0 Marvin 26.1 7 2026-09-18 +C10221 InChIKey XFZJEEAOWLFHDH-DQPHOHOGSA-N Marvin 26.1 7 2026-09-18 +C10222 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C90H74O36 0 Marvin 26.1 7 2026-09-18 +C10222 InChI InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 C90H74O36 0 Marvin 26.1 7 2026-09-18 +C10222 InChIKey UUOWTYGESRVWCF-WKWFDMPLSA-N Marvin 26.1 7 2026-09-18 +C10223 SMILE O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 C37H30O17 0 Marvin 26.1 7 2026-09-18 +C10223 InChI InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 C37H30O17 0 Marvin 26.1 7 2026-09-18 +C10223 InChIKey LQQNPVZIFKLQPE-RGOYVLDUSA-N Marvin 26.1 7 2026-09-18 +C10224 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 +C10224 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 +C10224 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-18 +C10225 SMILE O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c(O)c([C@@H]3[C@@H](O)[C@@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H38O16 0 Marvin 26.1 7 2026-09-18 +C10225 InChI InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1 C45H38O16 0 Marvin 26.1 7 2026-09-18 +C10225 InChIKey VYURQCQMACPHRC-FXDUNFGRSA-N Marvin 26.1 7 2026-09-18 +C10226 SMILE Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c([O-])c4Oc23)c1 C24H13O11 -1 Marvin 26.1 7 2026-09-18 +C10226 InChI InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H/p-1 C24H13O11 -1 Marvin 26.1 7 2026-09-18 +C10226 InChIKey RGNBIKVVGUORSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10227 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1 C30H26O14 0 Marvin 26.1 7 2026-09-18 +C10227 InChI InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-18 +C10227 InChIKey RTEDIEITOBJPNI-MMKMIGCXSA-N Marvin 26.1 7 2026-09-18 +C10228 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)c(O)c1 C30H26O11 0 Marvin 26.1 7 2026-09-18 +C10228 InChI InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1 C30H26O11 0 Marvin 26.1 7 2026-09-18 +C10228 InChIKey KUODBSWFMJMVJV-UKWJTHFESA-N Marvin 26.1 7 2026-09-18 +C10229 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c([O-])c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]34)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H54O52 -2 Marvin 26.1 7 2026-09-18 +C10229 InChI InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/p-2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C82H54O52 -2 Marvin 26.1 7 2026-09-18 +C10229 InChIKey ODXMIHPUPFEYDB-HISCDKSNSA-L Marvin 26.1 7 2026-09-18 +C10230 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13 C41H27O27 -1 Marvin 26.1 7 2026-09-18 +C10230 InChI InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/p-1/t18-,23+,30-,32+,33-,39+,41+/m1/s1 C41H27O27 -1 Marvin 26.1 7 2026-09-18 +C10230 InChIKey JQQBXPCJFAKSPG-SVYIMCMUSA-M Marvin 26.1 7 2026-09-18 +C10231 SMILE O[C@H]1Cc2c(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)cc3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C30H26O10 0 Marvin 26.1 7 2026-09-18 +C10231 InChI InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1 C30H26O10 0 Marvin 26.1 7 2026-09-18 +C10231 InChIKey KTNXYFUXAOFFIX-ITWKGUDMSA-N Marvin 26.1 7 2026-09-18 +C10232 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)Oc5c(O)c(O)cc(c5[C@@H]3C4(O)O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H30O27 0 Marvin 26.1 7 2026-09-18 +C10232 InChI InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32+,33-,39+,41-/m1/s1 C41H30O27 0 Marvin 26.1 7 2026-09-18 +C10232 InChIKey QFJVFTCFAZSXCY-RGVQPEQESA-N Marvin 26.1 7 2026-09-18 +C10233 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3OC(=O)C[C@H](c5ccc(O)c(O)c5)c43)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C39H32O15 0 Marvin 26.1 7 2026-09-18 +C10233 InChI InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1 C39H32O15 0 Marvin 26.1 7 2026-09-18 +C10233 InChIKey NWZBNZUABGSPSN-ZBBQFUFDSA-N Marvin 26.1 7 2026-09-18 +C10234 SMILE O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1 C30H24O9 0 Marvin 26.1 7 2026-09-18 +C10234 InChI InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1 C30H24O9 0 Marvin 26.1 7 2026-09-18 +C10234 InChIKey BHGCRZWUKWPRDM-JAPFCTHZSA-N Marvin 26.1 7 2026-09-18 +C10235 SMILE Oc1cc(cc(O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C([O-])=O)cc3C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)Oc5c(O)c(O)cc(c5C2C4(O)O)C(=O)OC13 C48H30O32 -2 Marvin 26.1 7 2026-09-18 +C10235 InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/p-2 C48H30O32 -2 Marvin 26.1 7 2026-09-18 +C10235 InChIKey MWPRJJBXNINUTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10236 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C34H23O22 -1 Marvin 26.1 7 2026-09-18 +C10236 InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-1/t14-,27-,28+,29-,34?/m1/s1 C34H23O22 -1 Marvin 26.1 7 2026-09-18 +C10236 InChIKey IYMHVUYNBVWXKH-ZITZVVOASA-M Marvin 26.1 7 2026-09-18 +C10237 SMILE O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 C30H24O12 0 Marvin 26.1 7 2026-09-18 +C10237 InChI InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 C30H24O12 0 Marvin 26.1 7 2026-09-18 +C10237 InChIKey NSEWTSAADLNHNH-LSBOWGMISA-N Marvin 26.1 7 2026-09-18 +C10238 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-18 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Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c([O-])c(O)c4)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +C10240 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +C10240 InChIKey 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InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1 C22H26N4 0 Marvin 26.1 7 2026-09-18 +C10573 InChIKey XSYCDVWYEVUDKQ-GXRSIYKFSA-N Marvin 26.1 7 2026-09-18 +C10574 SMILE COC1=CC(=O)C(CC=C)=CC1(OC)C(\C)=C\c1ccc2OCOc2c1 C21H22O5 0 Marvin 26.1 7 2026-09-18 +C10574 InChI InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ C21H22O5 0 Marvin 26.1 7 2026-09-18 +C10574 InChIKey AOZTYYBGNNXAOI-NTEUORMPSA-N Marvin 26.1 7 2026-09-18 +C10575 SMILE C[N+](C)(C)CCc1ccc(O)cc1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +C10575 InChI InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +C10575 InChIKey PTOJXIKSKSASRB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10576 SMILE CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC([O-])=NCCCC[NH2+]CCCN12 C21H39N3O3 0 Marvin 26.1 7 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InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1 C23H29N3O2 0 Marvin 26.1 7 2026-09-18 +C10578 InChIKey LSYKFBZWBDMZLQ-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +C10579 SMILE C\C=C(/C)\C(\[O-])=N\[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)c1ccccc1 C45H52NO14 -1 Marvin 26.1 7 2026-09-18 +C10579 InChI InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/p-1/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 C45H52NO14 -1 Marvin 26.1 7 2026-09-18 +C10579 InChIKey DBXFAPJCZABTDR-UJLUYDJNSA-M Marvin 26.1 7 2026-09-18 +C10580 SMILE COC1=C[C@@]23CCC[NH+]2CCc2cc4OCOc4cc2[C@@H]3[C@@H]1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C10580 InChI InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/t16-,17-,18+/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C10580 InChIKey YMNCVRSYJBNGLD-KURKYZTESA-O Marvin 26.1 7 2026-09-18 +C10581 SMILE COc1c2CN=C([O-])c2cc(O)c1C C10H10NO3 -1 Marvin 26.1 7 2026-09-18 +C10581 InChI InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 +C10581 InChIKey ICZVDXDXJQCDOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10582 SMILE COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(\[O-])=N/CCC[NH2+]CCCC\N=C(\[O-])/C=C/2 C26H30N3O5 -1 Marvin 26.1 7 2026-09-18 +C10582 InChI InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,17-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/p-1/b11-7+,12-8+ C26H30N3O5 -1 Marvin 26.1 7 2026-09-18 +C10582 InChIKey FLRXCRYRYZPGPB-MKICQXMISA-M Marvin 26.1 7 2026-09-18 +C10583 SMILE Oc1nc2ccccc2c2cc3OCOc3cc12 C14H9NO3 0 Marvin 26.1 7 2026-09-18 +C10583 InChI InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) C14H9NO3 0 Marvin 26.1 7 2026-09-18 +C10583 InChIKey NVOXRHIABFKYOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10584 SMILE Oc1ccc(CC2COc3cc4c(cc3O2)c(O)nc2ccccc42)cc1 C22H17NO4 0 Marvin 26.1 7 2026-09-18 +C10584 InChI InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) C22H17NO4 0 Marvin 26.1 7 2026-09-18 +C10584 InChIKey XFYYJHYSDXQMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10585 SMILE COc1cc2[C@@H]3C[C@@H](OC(=O)\C=C/c4ccc(O)c(c4)-c2cc1OC)[C@H]1CCCC[NH+]1C3 C26H30NO5 1 Marvin 26.1 7 2026-09-18 +C10585 InChI InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/p+1/b9-7-/t17-,21-,23-/m1/s1 C26H30NO5 1 Marvin 26.1 7 2026-09-18 +C10585 InChIKey UBSAECZDGDZVCX-CZRXUGQMSA-O Marvin 26.1 7 2026-09-18 +C10586 SMILE COc1ccc2c3C[NH+]4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1 C24H28NO3 1 Marvin 26.1 7 2026-09-18 +C10586 InChI InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1 C24H28NO3 1 Marvin 26.1 7 2026-09-18 +C10586 InChIKey RSHYSOGXGSUUIJ-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +C10587 SMILE CN1C[C@H]([C@H]([C@H](O)c2ccccc2)C1=O)c1cn(C)c[nH+]1 C16H20N3O2 1 Marvin 26.1 7 2026-09-18 +C10587 InChI InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/p+1/t12-,14+,15+/m0/s1 C16H20N3O2 1 Marvin 26.1 7 2026-09-18 +C10587 InChIKey UJMVRXMFOYOOMI-NWANDNLSSA-O Marvin 26.1 7 2026-09-18 +C10588 SMILE CNc1c(OC)cccc1C(=O)OC C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C10588 InChI InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C10588 InChIKey ZRWJIZYZTLTXJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10589 SMILE COc1cc2Oc3ccc(CCC(=O)O[C@H]4C[C@@H]5CCCC[NH+]5[C@@H](C4)c2cc1OC)cc3 C26H32NO5 1 Marvin 26.1 7 2026-09-18 +C10589 InChI InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/p+1/t18-,20-,22-/m0/s1 C26H32NO5 1 Marvin 26.1 7 2026-09-18 +C10589 InChIKey PXXNTAGJWPJAGM-VCOUNFBDSA-O Marvin 26.1 7 2026-09-18 +C10590 SMILE C1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[NH+]2C1 C17H22N3 1 Marvin 26.1 7 2026-09-18 +C10590 InChI InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/t15-,16-/m0/s1 C17H22N3 1 Marvin 26.1 7 2026-09-18 +C10590 InChIKey MQDDWIVNNZPOCB-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +C10591 SMILE Cc1cccc2O[C@@H]3CC[NH+]4CCC[C@@H]4[C@H]3C(=O)c12 C16H20NO2 1 Marvin 26.1 7 2026-09-18 +C10591 InChI InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/p+1/t11-,13-,15-/m1/s1 C16H20NO2 1 Marvin 26.1 7 2026-09-18 +C10591 InChIKey DXTYYNIKCKARPP-UXIGCNINSA-O Marvin 26.1 7 2026-09-18 +C10592 SMILE CCCC(=O)[C@@H]1[C@H]2CCC[NH+]2CC[C@@H]1O C12H22NO2 1 Marvin 26.1 7 2026-09-18 +C10592 InChI InChI=1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/p+1/t9-,11+,12+/m1/s1 C12H22NO2 1 Marvin 26.1 7 2026-09-18 +C10592 InChIKey JWTAWEGUCCQPAM-USWWRNFRSA-O Marvin 26.1 7 2026-09-18 +C10593 SMILE CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]1(C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C2=O)SC C20H22N2O6S2 0 Marvin 26.1 7 2026-09-18 +C10593 InChI InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1 C20H22N2O6S2 0 Marvin 26.1 7 2026-09-18 +C10593 InChIKey FWPMSYUTOOUASJ-GFIYPFTLSA-N Marvin 26.1 7 2026-09-18 +C10594 SMILE C[NH+]1CCCC1c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 +C10594 InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/p-1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 +C10594 InChIKey YTRPTVLTUWVLKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10595 SMILE CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 +C10595 InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 +C10595 InChIKey FIVPIPIDMRVLAY-RBJBARPLSA-N Marvin 26.1 7 2026-09-18 +C10596 SMILE Oc1ccc(cc1)-c1cnc(o1)-c1cccnc1 C14H10N2O2 0 Marvin 26.1 7 2026-09-18 +C10596 InChI InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H C14H10N2O2 0 Marvin 26.1 7 2026-09-18 +C10596 InChIKey FUXBKWOAAPDDGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10597 SMILE COC(=O)CC(O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CC[NH+]3CCC[C@@]23C=C1OC C28H38NO9 1 Marvin 26.1 7 2026-09-18 +C10597 InChI InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/p+1/t23-,24-,27+,28-/m1/s1 C28H38NO9 1 Marvin 26.1 7 2026-09-18 +C10597 InChIKey HAVJATCHLFRDHY-KSZYUSJVSA-O Marvin 26.1 7 2026-09-18 +C10598 SMILE C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@@H](C)[NH+]3C)[C@@H]12 C22H36NO2 1 Marvin 26.1 7 2026-09-18 +C10598 InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/b12-11+/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 C22H36NO2 1 Marvin 26.1 7 2026-09-18 +C10598 InChIKey FMPNFDSPHNUFOS-YKCJDCANSA-O Marvin 26.1 7 2026-09-18 +C10599 SMILE C[NH+]1CCCN(CCCCN2CCC[NH+](C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1 C30H44N4O2 2 Marvin 26.1 7 2026-09-18 +C10599 InChI InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/p+2/t27-,28-/m0/s1 C30H44N4O2 2 Marvin 26.1 7 2026-09-18 +C10599 InChIKey LNCIXDIFZNXBDP-NSOVKSMOSA-P Marvin 26.1 7 2026-09-18 +C10600 SMILE [NH3+]C(C([O-])=O)c1cc([O-])no1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C10600 InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C10600 InChIKey IRJCBFDCFXCWGO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10601 SMILE C[NH+]1CCCC1c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 +C10601 InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/p-1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 +C10601 InChIKey OTHGANFGYSWHJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10602 SMILE CC1CC(N=C1[O-])c1c([O-])cc(O)c2C(=O)C(O)=C(Oc12)c1ccc(O)cc1 C20H15NO7 -2 Marvin 26.1 7 2026-09-18 +C10602 InChI InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/p-2 C20H15NO7 -2 Marvin 26.1 7 2026-09-18 +C10602 InChIKey YDCRQLJCXBNURP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10603 SMILE O\C1=N\CCCC[NH2+]CCCN=C([O-])\C=C\c2ccc3O[C@@H]4CC(=O)CC[C@]4(C=C1)c3c2 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 +C10603 InChI InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9?/t22-,25+/m1/s1 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 +C10603 InChIKey YIWJEBPTHXRHQF-HXPPUETNSA-N Marvin 26.1 7 2026-09-18 +C10604 SMILE COc1ccc2CC[C@@H](C[C@H]3CCC[C@@H]4C[C@H](CCc5ccc(O)c(c5)-c1c2)OC[NH+]34)OC(C)=O C29H38NO5 1 Marvin 26.1 7 2026-09-18 +C10604 InChI InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/p+1/t22-,23-,24+,25+/m1/s1 C29H38NO5 1 Marvin 26.1 7 2026-09-18 +C10604 InChIKey YODZWLPSGSZPHZ-NGSHPTGOSA-O Marvin 26.1 7 2026-09-18 +C10605 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)cc1 C14H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C10605 InChI InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/p-1/t11-,12-/m0/s1 C14H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C10605 InChIKey LSGOTAXPWMCUCK-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +C10606 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-18 +C10606 InChI InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/p-1/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-18 +C10606 InChIKey WKPWGQKGSOKKOO-RSFHAFMBSA-M Marvin 26.1 7 2026-09-18 +C10607 SMILE COC1=C(C[C@@](O)(CO)CC1=O)NC(CO)CO C11H19NO6 0 Marvin 26.1 7 2026-09-18 +C10607 InChI InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-18 +C10607 InChIKey VVTDHOIRNPCGTH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +C10608 SMILE CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(O)=NCCCC[NH2+]CCCN12 C17H32N3O2 1 Marvin 26.1 7 2026-09-18 +C10608 InChI InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/p+1/t14-,15+,16+/m1/s1 C17H32N3O2 1 Marvin 26.1 7 2026-09-18 +C10608 InChIKey YBZUGUWOQLUNKD-PMPSAXMXSA-O Marvin 26.1 7 2026-09-18 +C10609 SMILE COc1c(O)c2C(=O)C=C(Oc2c(C2CCC[NH+]2C)c1[O-])c1ccc(O)cc1 C21H21NO6 0 Marvin 26.1 7 2026-09-18 +C10609 InChI InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3 C21H21NO6 0 Marvin 26.1 7 2026-09-18 +C10609 InChIKey MHPSUMPGWBYSSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10610 SMILE 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2026-09-18 +C10612 InChIKey DKCWAFAXQGAJSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10613 SMILE COc1c2CN(CCO)C(=O)c2cc(OCC=C(C)C)c1C C17H23NO4 0 Marvin 26.1 7 2026-09-18 +C10613 InChI InChI=1S/C17H23NO4/c1-11(2)5-8-22-15-9-13-14(16(21-4)12(15)3)10-18(6-7-19)17(13)20/h5,9,19H,6-8,10H2,1-4H3 C17H23NO4 0 Marvin 26.1 7 2026-09-18 +C10613 InChIKey RKLUTDADUQVUMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10614 SMILE O=C1O[C@@]23C[C@@H](C=CC2=C1)[NH+]1CCCC[C@H]31 C13H16NO2 1 Marvin 26.1 7 2026-09-18 +C10614 InChI InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/p+1/t10-,11-,13+/m1/s1 C13H16NO2 1 Marvin 26.1 7 2026-09-18 +C10614 InChIKey SWZMSZQQJRKFBP-WZRBSPASSA-O Marvin 26.1 7 2026-09-18 +C10615 SMILE C[NH+]1CCCC11OC(=O)c2ccccc12 C12H14NO2 1 Marvin 26.1 7 2026-09-18 +C10615 InChI InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1 C12H14NO2 1 Marvin 26.1 7 2026-09-18 +C10615 InChIKey YWAAZZCPWLHJAN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10616 SMILE C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc2OCOc2c1)c1ccc2OCOc2c1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C10616 InChI InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C10616 InChIKey QFUXQRHAJWXPGP-IIBDXVJDSA-N Marvin 26.1 7 2026-09-18 +C10617 SMILE C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C C20H26N2O8S 0 Marvin 26.1 7 2026-09-18 +C10617 InChI InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C20H26N2O8S 0 Marvin 26.1 7 2026-09-18 +C10617 InChIKey ITMLCHOGYDYPNT-OQIMMBKLSA-N Marvin 26.1 7 2026-09-18 +C10618 SMILE COc1c2N(C)[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C C18H20ClN3O6S2 0 Marvin 26.1 7 2026-09-18 +C10618 InChI InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1 C18H20ClN3O6S2 0 Marvin 26.1 7 2026-09-18 +C10618 InChIKey QTONANGUNATZOU-ICTVWZTPSA-N Marvin 26.1 7 2026-09-18 +C10619 SMILE C[NH+](C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)C2=O)C1(C)C)c1ccccc1 C35H48NO10 1 Marvin 26.1 7 2026-09-18 +C10619 InChI InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/p+1/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1 C35H48NO10 1 Marvin 26.1 7 2026-09-18 +C10619 InChIKey KOTXAHKUCAQPQA-MCBQMXOVSA-O Marvin 26.1 7 2026-09-18 +C10620 SMILE COc1ccc2c3C[NH+]4CCC[C@H]4Cc3c3cc(OC)c(OC)cc3c2c1OC C24H28NO4 1 Marvin 26.1 7 2026-09-18 +C10620 InChI InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/t14-/m0/s1 C24H28NO4 1 Marvin 26.1 7 2026-09-18 +C10620 InChIKey YFEPHJVWLFGWKH-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C10621 SMILE COc1cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC C23H28O6 0 Marvin 26.1 7 2026-09-18 +C10621 InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 C23H28O6 0 Marvin 26.1 7 2026-09-18 +C10621 InChIKey RTZKSTLPRTWFEV-QWHCGFSZSA-N Marvin 26.1 7 2026-09-18 +C10622 SMILE COc1cc(cc(OC)c1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1 C24H32O7 0 Marvin 26.1 7 2026-09-18 +C10622 InChI InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1 C24H32O7 0 Marvin 26.1 7 2026-09-18 +C10622 InChIKey ZPINJJOPURFFNV-WJWAULOUSA-N Marvin 26.1 7 2026-09-18 +C10623 SMILE COc1cc2c3C[C@@H]4CCC[NH+]4Cc3c3cc(OC)c(OC)cc3c2cc1OC C24H28NO4 1 Marvin 26.1 7 2026-09-18 +C10623 InChI InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/p+1/t14-/m0/s1 C24H28NO4 1 Marvin 26.1 7 2026-09-18 +C10623 InChIKey SSEUDFYBEOIWGF-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C10624 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C[NH+]2CCCC[C@@H]12 C15H20N2O 0 Marvin 26.1 7 2026-09-18 +C10624 InChI InChI=1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1 C15H20N2O 0 Marvin 26.1 7 2026-09-18 +C10624 InChIKey CUANCTHYEDWUMU-KBPBESRZSA-N Marvin 26.1 7 2026-09-18 +C10625 SMILE C1Cc2c(cnn2C1)-c1ccccc1 C12H12N2 0 Marvin 26.1 7 2026-09-18 +C10625 InChI InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-13-14-8-4-7-12(11)14/h1-3,5-6,9H,4,7-8H2 C12H12N2 0 Marvin 26.1 7 2026-09-18 +C10625 InChIKey FOJCJLSJZFQCID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10626 SMILE COc1c2CN=C(O)c2cc(OCC=C(C)C)c1C C15H19NO3 0 Marvin 26.1 7 2026-09-18 +C10626 InChI InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17) C15H19NO3 0 Marvin 26.1 7 2026-09-18 +C10626 InChIKey DSOITGJEUKHAJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10627 SMILE O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1 C20H18O6 0 Marvin 26.1 7 2026-09-18 +C10627 InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 C20H18O6 0 Marvin 26.1 7 2026-09-18 +C10627 InChIKey DDWGQGZPYDSYEL-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +C10628 SMILE Oc1ccc(\C=C/[C@H](C=C)c2ccc(O)cc2)cc1 C17H16O2 0 Marvin 26.1 7 2026-09-18 +C10628 InChI InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1 C17H16O2 0 Marvin 26.1 7 2026-09-18 +C10628 InChIKey VEAUNWQYYMXIRB-XSHSDMCLSA-N Marvin 26.1 7 2026-09-18 +C10629 SMILE COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12 C18H17NO4 0 Marvin 26.1 7 2026-09-18 +C10629 InChI InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3 C18H17NO4 0 Marvin 26.1 7 2026-09-18 +C10629 InChIKey MUJFBNIGLPDCAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10630 SMILE Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O C18H18O2 0 Marvin 26.1 7 2026-09-18 +C10630 InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 C18H18O2 0 Marvin 26.1 7 2026-09-18 +C10630 InChIKey FVYXIJYOAGAUQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10631 SMILE COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC C15H15NO5 0 Marvin 26.1 7 2026-09-18 +C10631 InChI InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3 C15H15NO5 0 Marvin 26.1 7 2026-09-18 +C10631 InChIKey XTCGYRFLVLFRGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10632 SMILE COc1cc2OC(C)(C)C=Cc2c2N(C)c3ccccc3C(=O)c12 C20H19NO3 0 Marvin 26.1 7 2026-09-18 +C10632 InChI InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 C20H19NO3 0 Marvin 26.1 7 2026-09-18 +C10632 InChIKey SMPZPKRDRQOOHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10633 SMILE COc1cc2c(OC)c3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC C22H18O7 0 Marvin 26.1 7 2026-09-18 +C10633 InChI InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 C22H18O7 0 Marvin 26.1 7 2026-09-18 +C10633 InChIKey ANFSXHKDCKWWDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10634 SMILE COc1ccc2C(=O)c3ccoc3N(CC=C(C)C)c2c1 C17H17NO3 0 Marvin 26.1 7 2026-09-18 +C10634 InChI InChI=1S/C17H17NO3/c1-11(2)6-8-18-15-10-12(20-3)4-5-13(15)16(19)14-7-9-21-17(14)18/h4-7,9-10H,8H2,1-3H3 C17H17NO3 0 Marvin 26.1 7 2026-09-18 +C10634 InChIKey GARIOWCJZYSSOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10635 SMILE 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InChI=1S/C17H22NO4/c1-17(2,19)13-9-11-15(21-5)10-7-6-8-12(20-4)14(10)18(3)16(11)22-13/h6-8,13,19H,9H2,1-5H3/q+1/t13-/m1/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-18 +C10648 InChIKey OQZCPLGYHZLFBM-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +C10649 SMILE C\C(CCC(O)C(C)(C)O)=C/COc1cc(O)nc2ccccc12 C19H25NO4 0 Marvin 26.1 7 2026-09-18 +C10649 InChI InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ C19H25NO4 0 Marvin 26.1 7 2026-09-18 +C10649 InChIKey PBWIOAMUZKICDN-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 +C10650 SMILE COc1cc(\C=C\C)cc2[C@H](C)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O4 0 Marvin 26.1 7 2026-09-18 +C10650 InChI InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1 C20H22O4 0 Marvin 26.1 7 2026-09-18 +C10650 InChIKey ITDOFWOJEDZPCF-FNINDUDTSA-N Marvin 26.1 7 2026-09-18 +C10651 SMILE Oc1ccc(CC=C)cc1-c1cc(CC=C)ccc1O C18H18O2 0 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2026-09-18 +C10720 SMILE CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C14H18O7 0 Marvin 26.1 7 2026-09-18 +C10720 InChI InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H18O7 0 Marvin 26.1 7 2026-09-18 +C10720 InChIKey GOZCEKPKECLKNO-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 +C10721 SMILE CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3C=CC(C)(C)Oc3c(C(=O)\C=C\c3ccccc3)c2[O-])c1O C30H26O8 -2 Marvin 26.1 7 2026-09-18 +C10721 InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/p-2/b11-10+ C30H26O8 -2 Marvin 26.1 7 2026-09-18 +C10721 InChIKey DEZFNHCVIZBHBI-ZHACJKMWSA-L Marvin 26.1 7 2026-09-18 +C10722 SMILE COc1c(OC)c(OC)c2C(=O)c3ccccc3N(C)c2c1OC C18H19NO5 0 Marvin 26.1 7 2026-09-18 +C10722 InChI InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3 C18H19NO5 0 Marvin 26.1 7 2026-09-18 +C10722 InChIKey URPVDDXMEZAEJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10723 SMILE CC(C)CC(=O)C1=C([O-])[C@@]2(O)C(=O)C[C@@H]3C(C)(C)[C@H](C[C@]23C1=O)C(C)=C C21H27O5 -1 Marvin 26.1 7 2026-09-18 +C10723 InChI InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/p-1/t12-,14-,20+,21+/m1/s1 C21H27O5 -1 Marvin 26.1 7 2026-09-18 +C10723 InChIKey FZQFCXBBPNGZEI-QZHPCCELSA-M Marvin 26.1 7 2026-09-18 +C10724 SMILE COc1c2OCOc2c2N(C)c3ccccc3C(=O)c2c1OC C17H15NO5 0 Marvin 26.1 7 2026-09-18 +C10724 InChI InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 C17H15NO5 0 Marvin 26.1 7 2026-09-18 +C10724 InChIKey PEWWLIQAXYMMAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10725 SMILE COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O C20H22O7 0 Marvin 26.1 7 2026-09-18 +C10725 InChI InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 C20H22O7 0 Marvin 26.1 7 2026-09-18 +C10725 InChIKey ZITBJWXLODLDRH-XOBRGWDASA-N Marvin 26.1 7 2026-09-18 +C10726 SMILE COc1cc(O)c(C(C)=O)c(OC)c1 C10H12O4 0 Marvin 26.1 7 2026-09-18 +C10726 InChI InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 +C10726 InChIKey FBUBVLUPUDBFME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10727 SMILE COC1=C(C)Nc2ccc3c(CCCC=C3c3ccccc3)c2C1=O C22H21NO2 0 Marvin 26.1 7 2026-09-18 +C10727 InChI InChI=1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24) C22H21NO2 0 Marvin 26.1 7 2026-09-18 +C10727 InChIKey DNBWHNVLJOVDJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10728 SMILE C[C@H]1Cc2ccc3OCOc3c2[C@H]([C@@H]1C)c1ccc2OCOc2c1 C20H20O4 0 Marvin 26.1 7 2026-09-18 +C10728 InChI InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1 C20H20O4 0 Marvin 26.1 7 2026-09-18 +C10728 InChIKey HTUIKPYRGODLDO-VNBZBWLYSA-N Marvin 26.1 7 2026-09-18 +C10729 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(O)c3OCOc3cc12 C21H20O8 0 Marvin 26.1 7 2026-09-18 +C10729 InChI InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 +C10729 InChIKey JGGWNGRBXJWAOC-HKJPBSJPSA-N Marvin 26.1 7 2026-09-18 +C10730 SMILE COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(OC)c3OCOc3cc12 C23H24O8 0 Marvin 26.1 7 2026-09-18 +C10730 InChI InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 C23H24O8 0 Marvin 26.1 7 2026-09-18 +C10730 InChIKey BFKORKXLSJUYSS-RQUSPXKASA-N Marvin 26.1 7 2026-09-18 +C10731 SMILE CN1C(=O)C2=C(OC(C)(C)C=C2)c2ccccc12 C15H15NO2 0 Marvin 26.1 7 2026-09-18 +C10731 InChI InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 C15H15NO2 0 Marvin 26.1 7 2026-09-18 +C10731 InChIKey RJZFGBNKPOVCHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10732 SMILE COC1=C2CC([O+]=C2N(C)c2c(OC)cc(OC)cc12)C(C)=C C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C10732 InChI InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C10732 InChIKey GZDGTOJAUNXBGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10733 SMILE O[C@@H]1CCN2Cc3ccccc3[NH+]=C12 C11H13N2O 1 Marvin 26.1 7 2026-09-18 +C10733 InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/p+1/t10-/m1/s1 C11H13N2O 1 Marvin 26.1 7 2026-09-18 +C10733 InChIKey YIICVSCAKJMMDJ-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 +C10734 SMILE COc1c2C[C@@H](Oc2[n+](C)c2c([O-])cccc12)C(C)(C)O C16H19NO4 0 Marvin 26.1 7 2026-09-18 +C10734 InChI InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 +C10734 InChIKey LLOFHMBKWRXUBL-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +C10735 SMILE COc1c2C[C@@H](Oc2[n+](C)c2ccc([O-])cc12)C(C)(C)O C16H19NO4 0 Marvin 26.1 7 2026-09-18 +C10735 InChI InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/t13-/m1/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 +C10735 InChIKey RUZDYQSFFIVRRP-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +C10736 SMILE COc1c2ccoc2nc2c(O)cccc12 C12H9NO3 0 Marvin 26.1 7 2026-09-18 +C10736 InChI InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 C12H9NO3 0 Marvin 26.1 7 2026-09-18 +C10736 InChIKey VGVNNMLKTSWBAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10737 SMILE 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26.1 7 2026-09-18 +C10739 InChIKey YXQGLAPCZDYVLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10740 SMILE COc1ccc2c(OC)c3ccoc3nc2c1OC C14H13NO4 0 Marvin 26.1 7 2026-09-18 +C10740 InChI InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 C14H13NO4 0 Marvin 26.1 7 2026-09-18 +C10740 InChIKey SLSIBLKBHNKZTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10741 SMILE COc1c(O)nc2ccccc2c1OC C11H11NO3 0 Marvin 26.1 7 2026-09-18 +C10741 InChI InChI=1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13) C11H11NO3 0 Marvin 26.1 7 2026-09-18 +C10741 InChIKey SZUBEJQEEOURQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10742 SMILE O=C1C2=Nc3ccccc3C(=O)N2c2ccccc12 C15H8N2O2 0 Marvin 26.1 7 2026-09-18 +C10742 InChI InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H C15H8N2O2 0 Marvin 26.1 7 2026-09-18 +C10742 InChIKey VQQVWGVXDIPORV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10743 SMILE O[C@H]1CCN2Cc3cc([O-])ccc3[NH+]=C12 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +C10743 InChI InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +C10743 InChIKey WEFMOGRHGUPGMA-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +C10744 SMILE O[C@H]1CCN2C1=Nc1ccccc1C2=O C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +C10744 InChI InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1 C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +C10744 InChIKey SDIVYZXRQHWCKF-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +C10745 SMILE COC1=C2C[C@H]([O+]=C2N(C)c2c(OC)c(OC)ccc12)C(C)(C)O C18H24NO5 1 Marvin 26.1 7 2026-09-18 +C10745 InChI InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1/t13-/m0/s1 C18H24NO5 1 Marvin 26.1 7 2026-09-18 +C10745 InChIKey JMTFDAITMMIATI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C10746 SMILE COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 C24H34O6 0 Marvin 26.1 7 2026-09-18 +C10746 InChI InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1 C24H34O6 0 Marvin 26.1 7 2026-09-18 +C10746 InChIKey KFLQGJQSLUYUBF-WOJBJXKFSA-N Marvin 26.1 7 2026-09-18 +C10747 SMILE C=CC[C@H]1[NH2+]C[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2 C14H21N2O 1 Marvin 26.1 7 2026-09-18 +C10747 InChI InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+1/t10-,12?,13-,14-/m1/s1 C14H21N2O 1 Marvin 26.1 7 2026-09-18 +C10747 InChIKey QJVOZXGJOGJKPT-UPPRUUCASA-O Marvin 26.1 7 2026-09-18 +C10748 SMILE C1CC[NH+]2C[C@@H]3C[C@H](C=C4CCC[NH2+][C@@H]34)[C@H]2C1 C15H26N2 2 Marvin 26.1 7 2026-09-18 +C10748 InChI InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/t12-,13-,14+,15+/m0/s1 C15H26N2 2 Marvin 26.1 7 2026-09-18 +C10748 InChIKey SKOLRLSBMUGVOY-BYNSBNAKSA-P Marvin 26.1 7 2026-09-18 +C10749 SMILE [O-][N+]12CCC[C@H]3CN4[C@H](CCCC4=O)[C@@H](CCC1)[C@@H]23 C15H24N2O2 0 Marvin 26.1 7 2026-09-18 +C10749 InChI InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 C15H24N2O2 0 Marvin 26.1 7 2026-09-18 +C10749 InChIKey XVPBINOPNYFXID-LHDUFFHYSA-N Marvin 26.1 7 2026-09-18 +C10750 SMILE O=C1C=CC=C2[C@H]3C[C@H](CN12)[C@H]1CCCC[NH+]1C3 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10750 InChI InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13+/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10750 InChIKey FQEQMASDZFXSJI-YNEHKIRRSA-O Marvin 26.1 7 2026-09-18 +C10751 SMILE C=CC[C@@H]1[NH2+]C[C@H]2C[C@H]1CN1[C@@H]2CCCC1=O C14H23N2O 1 Marvin 26.1 7 2026-09-18 +C10751 InChI InChI=1S/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/p+1/t10-,11+,12+,13-/m1/s1 C14H23N2O 1 Marvin 26.1 7 2026-09-18 +C10751 InChIKey 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InChI=1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/t10-,11-,13+,14?/m1/s1 C15H23N2O2 1 Marvin 26.1 7 2026-09-18 +C10754 InChIKey JHXYFYGGFKMUPN-SOUXNPJUSA-O Marvin 26.1 7 2026-09-18 +C10755 SMILE O[C@H]1CC[NH+]2C[C@@H]3C[C@H](CN4C(=O)C=CC=C34)[C@H]2C1 C15H21N2O2 1 Marvin 26.1 7 2026-09-18 +C10755 InChI InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/t10-,11+,12-,14+/m0/s1 C15H21N2O2 1 Marvin 26.1 7 2026-09-18 +C10755 InChIKey AOOCSKCGZYCEJX-KZVDOYCCSA-O Marvin 26.1 7 2026-09-18 +C10756 SMILE OCC1CC(C[NH+]2CCC(O)CC12)C1CCCC([O-])=N1 C15H26N2O3 0 Marvin 26.1 7 2026-09-18 +C10756 InChI InChI=1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20) C15H26N2O3 0 Marvin 26.1 7 2026-09-18 +C10756 InChIKey XFWSJSOEWSRENH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10757 SMILE 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Marvin 26.1 7 2026-09-18 +C10788 SMILE Oc1c([O-])cc2C(=O)Oc3c(O)c([O-])cc4C(=O)Oc1c2-c34 C14H4O8 -2 Marvin 26.1 7 2026-09-18 +C10788 InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H/p-2 C14H4O8 -2 Marvin 26.1 7 2026-09-18 +C10788 InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10789 SMILE O=C1C=CC=C2[C@H]3C[C@H](CN12)[C@@H]1CCCC[NH+]1C3 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10789 InChI InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13-/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10789 InChIKey FQEQMASDZFXSJI-XQQFMLRXSA-O Marvin 26.1 7 2026-09-18 +C10790 SMILE C[NH+]1C[C@@H]2C[C@H](CN3C(=O)C=CC=C23)[C@H]1CC=C C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10790 InChI InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/p+1/t11-,12+,13+/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10790 InChIKey VUJISNFQYSHCGH-YNEHKIRRSA-O Marvin 26.1 7 2026-09-18 +C10791 SMILE C=CC[C@H]1[NH+]2C[C@H]3C[C@H](CN4C(=O)CC=C[C@]134)C2 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10791 InChI InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/p+1/t11-,12+,13+,15+/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 +C10791 InChIKey DEDKBUWNGGQJMQ-KYEXWDHISA-O Marvin 26.1 7 2026-09-18 +C10792 SMILE OCc1cc(O)ccc1O C7H8O3 0 Marvin 26.1 7 2026-09-18 +C10792 InChI InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2 C7H8O3 0 Marvin 26.1 7 2026-09-18 +C10792 InChIKey PUZSUVGRVHEUQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10793 SMILE CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O C16H22O2 0 Marvin 26.1 7 2026-09-18 +C10793 InChI InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+ C16H22O2 0 Marvin 26.1 7 2026-09-18 +C10793 InChIKey ZSCRTFONTNMQBL-NTUHNPAUSA-N Marvin 26.1 7 2026-09-18 +C10794 SMILE CCCCCC\C=C/CCCCCCCc1cccc(O)c1C([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 +C10794 InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/p-1/b8-7- C22H33O3 -1 Marvin 26.1 7 2026-09-18 +C10794 InChIKey YXHVCZZLWZYHSA-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 +C10795 SMILE C[C@H]([NH3+])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H]([NH+](C)C)C4(C)C)=CC3=CC[C@]12C C26H46N2 2 Marvin 26.1 7 2026-09-18 +C10795 InChI InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1 C26H46N2 2 Marvin 26.1 7 2026-09-18 +C10795 InChIKey UVGUDMTZIJXYDY-XSWJKVCQSA-P Marvin 26.1 7 2026-09-18 +C10796 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO14 1 Marvin 26.1 7 2026-09-18 +C10796 InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO14 1 Marvin 26.1 7 2026-09-18 +C10796 InChIKey TYNQWWGVEGFKRU-AJDPQWBVSA-O Marvin 26.1 7 2026-09-18 +C10797 SMILE C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)[NH2+]C C25H44N2O 2 Marvin 26.1 7 2026-09-18 +C10797 InChI InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 C25H44N2O 2 Marvin 26.1 7 2026-09-18 +C10797 InChIKey BSNZFQANPMIOIU-WZBMPAQFSA-P Marvin 26.1 7 2026-09-18 +C10798 SMILE C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C C27H42NO2 1 Marvin 26.1 7 2026-09-18 +C10798 InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 +C10798 InChIKey QASFUMOKHFSJGL-LAFRSMQTSA-O Marvin 26.1 7 2026-09-18 +C10799 SMILE C[NH2+][C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)[NH+](C)C C27H50N2 2 Marvin 26.1 7 2026-09-18 +C10799 InChI InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1 C27H50N2 2 Marvin 26.1 7 2026-09-18 +C10799 InChIKey PLKVWYPBRRRIQG-QGSMACLHSA-P Marvin 26.1 7 2026-09-18 +C10800 SMILE CCCCCCCCCCCCCc1cc(O)cc(O)c1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +C10800 InChI InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3 C19H32O2 0 Marvin 26.1 7 2026-09-18 +C10800 InChIKey UXOGOSLLGMYCNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10801 SMILE C[NH2+][C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C C27H50N2O 2 Marvin 26.1 7 2026-09-18 +C10801 InChI InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1 C27H50N2O 2 Marvin 26.1 7 2026-09-18 +C10801 InChIKey IDOHCEDWHOEHNL-ZUDQDPCPSA-P Marvin 26.1 7 2026-09-18 +C10802 SMILE CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1 C23H38O2 0 Marvin 26.1 7 2026-09-18 +C10802 InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5- C23H38O2 0 Marvin 26.1 7 2026-09-18 +C10802 InChIKey KDUIMXINOLVPCT-WAYWQWQTSA-N Marvin 26.1 7 2026-09-18 +C10803 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C50H84NO20 1 Marvin 26.1 7 2026-09-18 +C10803 InChI InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/p+1/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1 C50H84NO20 1 Marvin 26.1 7 2026-09-18 +C10803 InChIKey KWRYHKRVKRBBBU-RDQTZTQHSA-O Marvin 26.1 7 2026-09-18 +C10804 SMILE OCc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C10804 InChI InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C10804 InChIKey MGMNPSAERQZUIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10805 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H34O16 0 Marvin 26.1 7 2026-09-18 +C10805 InChI InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 C27H34O16 0 Marvin 26.1 7 2026-09-18 +C10805 InChIKey WQQJTVODGXZMHF-WRXRYXBBSA-N Marvin 26.1 7 2026-09-18 +C10806 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C C21H36NO 1 Marvin 26.1 7 2026-09-18 +C10806 InChI InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36NO 1 Marvin 26.1 7 2026-09-18 +C10806 InChIKey POWBIOMTXFDIOP-SYBPFIFISA-O Marvin 26.1 7 2026-09-18 +C10807 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C10807 InChI InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C10807 InChIKey RNPABQVCNAUEIY-LFIJUETPSA-O Marvin 26.1 7 2026-09-18 +C10808 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H44NO3 1 Marvin 26.1 7 2026-09-18 +C10808 InChI InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 C27H44NO3 1 Marvin 26.1 7 2026-09-18 +C10808 InChIKey IQDIERHFZVCNRZ-YUYPDVIUSA-O Marvin 26.1 7 2026-09-18 +C10809 SMILE CCCCCCCCCCCCCCCc1cc(O)cc(O)c1 C21H36O2 0 Marvin 26.1 7 2026-09-18 +C10809 InChI InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 C21H36O2 0 Marvin 26.1 7 2026-09-18 +C10809 InChIKey KVVSCMOUFCNCGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10810 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C C23H40NO 1 Marvin 26.1 7 2026-09-18 +C10810 InChI InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C23H40NO 1 Marvin 26.1 7 2026-09-18 +C10810 InChIKey UJGXCOFZMJCRLN-VBFLNORGSA-O Marvin 26.1 7 2026-09-18 +C10811 SMILE C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C C27H40NO3 1 Marvin 26.1 7 2026-09-18 +C10811 InChI InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 C27H40NO3 1 Marvin 26.1 7 2026-09-18 +C10811 InChIKey CLEXYFLHGFJONT-DNMILWOZSA-O Marvin 26.1 7 2026-09-18 +C10812 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-18 +C10812 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-18 +C10812 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10813 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C)[NH+](C)C C25H46N2 2 Marvin 26.1 7 2026-09-18 +C10813 InChI InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 C25H46N2 2 Marvin 26.1 7 2026-09-18 +C10813 InChIKey YTNIUPZRMQLHNV-XSIUSZODSA-P Marvin 26.1 7 2026-09-18 +C10814 SMILE C[NH2+][C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)OC5=O C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C10814 InChI InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/p+1/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 +C10814 InChIKey RSFPISDAJMWREU-CDFICMNGSA-O Marvin 26.1 7 2026-09-18 +C10815 SMILE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C(C)(O)CC C41H64NO14 1 Marvin 26.1 7 2026-09-18 +C10815 InChI InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1 C41H64NO14 1 Marvin 26.1 7 2026-09-18 +C10815 InChIKey HYTGGNIMZXFORS-KSUKFXFZSA-O Marvin 26.1 7 2026-09-18 +C10816 SMILE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C(C)(O)[C@@H](C)O C41H64NO15 1 Marvin 26.1 7 2026-09-18 +C10816 InChI InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1 C41H64NO15 1 Marvin 26.1 7 2026-09-18 +C10816 InChIKey BFLXOMFFVWQPAZ-AIGRQPANSA-O Marvin 26.1 7 2026-09-18 +C10817 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO9 1 Marvin 26.1 7 2026-09-18 +C10817 InChI InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO9 1 Marvin 26.1 7 2026-09-18 +C10817 InChIKey CKJAABZFXLMMCS-OILZKMOASA-O Marvin 26.1 7 2026-09-18 +C10818 SMILE C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1[NH2+]C[C@H](C)C[C@@H]1O C27H50N2O2 2 Marvin 26.1 7 2026-09-18 +C10818 InChI InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1 C27H50N2O2 2 Marvin 26.1 7 2026-09-18 +C10818 InChIKey SSDNUGHQUZHHEE-YGUMODFPSA-P Marvin 26.1 7 2026-09-18 +C10819 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 +C10819 InChI InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/p+1/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 +C10819 InChIKey MBWUSSKCCUMJHO-ZGXDEBHDSA-O Marvin 26.1 7 2026-09-18 +C10820 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-18 +C10820 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 +C10820 InChIKey ZGVSETXHNHBTRK-NPQOSWHTSA-O Marvin 26.1 7 2026-09-18 +C10821 SMILE C[C@H]1C[NH2+][C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([NH3+])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1 C27H48N2O2 2 Marvin 26.1 7 2026-09-18 +C10821 InChI InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1 C27H48N2O2 2 Marvin 26.1 7 2026-09-18 +C10821 InChIKey ZPTJKUUQUDRHTL-QAQRTNARSA-P Marvin 26.1 7 2026-09-18 +C10822 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +C10822 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +C10822 InChIKey KWVISVAMQJWJSZ-VKROHFNGSA-O Marvin 26.1 7 2026-09-18 +C10823 SMILE OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O C20H22O8 0 Marvin 26.1 7 2026-09-18 +C10823 InChI InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 C20H22O8 0 Marvin 26.1 7 2026-09-18 +C10823 InChIKey HHSKNLJWHGXWPK-BFMVXSJESA-N Marvin 26.1 7 2026-09-18 +C10824 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C45H74NO16 1 Marvin 26.1 7 2026-09-18 +C10824 InChI InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74NO16 1 Marvin 26.1 7 2026-09-18 +C10824 InChIKey QCTMYNGDIBTNSK-XEAAVONHSA-O Marvin 26.1 7 2026-09-18 +C10825 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C C23H42NO2 1 Marvin 26.1 7 2026-09-18 +C10825 InChI InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 C23H42NO2 1 Marvin 26.1 7 2026-09-18 +C10825 InChIKey QTNGLMWAVBOBLJ-RCFZRFIHSA-O Marvin 26.1 7 2026-09-18 +C10826 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +C10826 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +C10826 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-18 +C10827 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 +C10827 InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 +C10827 InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-O Marvin 26.1 7 2026-09-18 +C10828 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@]3(O)C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C10828 InChI InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27?/m0/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 +C10828 InChIKey MZHXYVMEVBEFAL-OZCRHGAXSA-O Marvin 26.1 7 2026-09-18 +C10829 SMILE C[C@H]([C@@H]1[NH2+]C[C@@H](C)C[C@H]1O)c1ccc2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3Cc2c1C C27H40NO2 1 Marvin 26.1 7 2026-09-18 +C10829 InChI InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 C27H40NO2 1 Marvin 26.1 7 2026-09-18 +C10829 InChIKey MALFODICFSIXPO-KFKQDBFTSA-O Marvin 26.1 7 2026-09-18 +C10830 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H46NO3 1 Marvin 26.1 7 2026-09-18 +C10830 InChI InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 C27H46NO3 1 Marvin 26.1 7 2026-09-18 +C10830 InChIKey IUKLSMSEHKDIIP-BZMYINFQSA-O Marvin 26.1 7 2026-09-18 +C10831 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO7 1 Marvin 26.1 7 2026-09-18 +C10831 InChI InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/p+1/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO7 1 Marvin 26.1 7 2026-09-18 +C10831 InChIKey NPNDUIMQBJIGQS-ULJCATPBSA-O Marvin 26.1 7 2026-09-18 +C10832 SMILE Oc1ccc2OCOc2c1 C7H6O3 0 Marvin 26.1 7 2026-09-18 +C10832 InChI InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 C7H6O3 0 Marvin 26.1 7 2026-09-18 +C10832 InChIKey LUSZGTFNYDARNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10833 SMILE COc1cc(cc(OC)c1O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 +C10833 InChI InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +C10833 InChIKey JMSVCTWVEWCHDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10834 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C([O-])=O C14H15O10 -1 Marvin 26.1 7 2026-09-18 +C10834 InChI InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/p-1/t8-,9-,11-,14+/m1/s1 C14H15O10 -1 Marvin 26.1 7 2026-09-18 +C10834 InChIKey LDPLFHGGZNSKDS-FTBFGRRBSA-M Marvin 26.1 7 2026-09-18 +C10835 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C20H22O9 0 Marvin 26.1 7 2026-09-18 +C10835 InChI InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 C20H22O9 0 Marvin 26.1 7 2026-09-18 +C10835 InChIKey QJWRHLSORLOREK-BFMVXSJESA-N Marvin 26.1 7 2026-09-18 +C10836 SMILE COc1cc2C(=O)Oc3c(OC)c([O-])cc4C(=O)Oc(c1OC)c2-c34 C17H11O8 -1 Marvin 26.1 7 2026-09-18 +C10836 InChI InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3/p-1 C17H11O8 -1 Marvin 26.1 7 2026-09-18 +C10836 InChIKey LXEQIOGTMDLLEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10837 SMILE O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2c(O)cc(cc2O)C([O-])=O)[C@@H]1O C13H14O13S -2 Marvin 26.1 7 2026-09-18 +C10837 InChI InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-2/t7-,8-,9+,10-,13+/m1/s1 C13H14O13S -2 Marvin 26.1 7 2026-09-18 +C10837 InChIKey PCNPDUJUHNLVNS-YANYRWCTSA-L Marvin 26.1 7 2026-09-18 +C10838 SMILE CC(C)=CCC\C(CO)=C\CC\C(C)=C\Cc1cc(O)ccc1O C21H30O3 0 Marvin 26.1 7 2026-09-18 +C10838 InChI InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9- C21H30O3 0 Marvin 26.1 7 2026-09-18 +C10838 InChIKey SNVNUOWZKGGIRP-ASKQTUSVSA-N Marvin 26.1 7 2026-09-18 +C10839 SMILE CCC\C=C\C\C=C\CCCCCCCc1cccc(O)c1O C21H32O2 0 Marvin 26.1 7 2026-09-18 +C10839 InChI InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+ C21H32O2 0 Marvin 26.1 7 2026-09-18 +C10839 InChIKey RMTXUPIIESNLPW-AOSYACOCSA-N Marvin 26.1 7 2026-09-18 +C10840 SMILE COc1c(C)c(OCC=C(C)C)cc(CO)c1CO C15H22O4 0 Marvin 26.1 7 2026-09-18 +C10840 InChI InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 C15H22O4 0 Marvin 26.1 7 2026-09-18 +C10840 InChIKey DUMQPTRUYCCSEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10841 SMILE CC(=O)C1=CCCC2CCC1[NH2+]2 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C10841 InChI InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +C10841 InChIKey SGNXVBOIDPPRJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10842 SMILE C[NH+]1C2C[C@H](O)C1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +C10842 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12?,13-,14-,15?,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +C10842 InChIKey WTQYWNWRJNXDEG-ABSNHQIMSA-O Marvin 26.1 7 2026-09-18 +C10843 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1 C17H22NO2 1 Marvin 26.1 7 2026-09-18 +C10843 InChI InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/p+1 C17H22NO2 1 Marvin 26.1 7 2026-09-18 +C10843 InChIKey WPUIZWXOSDVQJU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10844 SMILE CN1C2C[C@H](CC1[C@@H]1O[C@H]21)OC(=O)C(=C)c1ccccc1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 +C10844 InChI InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13?,14?,15-,16+ C17H19NO3 0 Marvin 26.1 7 2026-09-18 +C10844 InChIKey JJNVDCBKBUSUII-UJIFDXPISA-N Marvin 26.1 7 2026-09-18 +C10845 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](C(=O)OC2CC3CCC(C2)[NH+]3C)(c2ccccc2)c2ccccc12 C34H44N2O4 2 Marvin 26.1 7 2026-09-18 +C10845 InChI InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 C34H44N2O4 2 Marvin 26.1 7 2026-09-18 +C10845 InChIKey GERIGMSHTUAXSI-KZYONXTKSA-P Marvin 26.1 7 2026-09-18 +C10846 SMILE C[NH+]1C2CCC1C1=C(C2)OC=C(C)C1=O C12H16NO2 1 Marvin 26.1 7 2026-09-18 +C10846 InChI InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3/p+1 C12H16NO2 1 Marvin 26.1 7 2026-09-18 +C10846 InChIKey ODQUOOUDMCGJCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10847 SMILE C[NH+]1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C([O-])=O C16H19NO4 0 Marvin 26.1 7 2026-09-18 +C10847 InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 +C10847 InChIKey GVGYEFKIHJTNQZ-CLRIEMFWSA-N Marvin 26.1 7 2026-09-18 +C10848 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)c1ccccc1 C15H20NO2 1 Marvin 26.1 7 2026-09-18 +C10848 InChI InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1 C15H20NO2 1 Marvin 26.1 7 2026-09-18 +C10848 InChIKey XQJMXPAEFMWDOZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10849 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1 C12H20NO2S2 1 Marvin 26.1 7 2026-09-18 +C10849 InChI InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/t8?,9?,10?,11-/m0/s1 C12H20NO2S2 1 Marvin 26.1 7 2026-09-18 +C10849 InChIKey BOJOZZSCQUTEBY-QUBJWBRDSA-O Marvin 26.1 7 2026-09-18 +C10850 SMILE O[C@@H]1CC2CCC(O)([NH2+]2)[C@@H]1O C7H14NO3 1 Marvin 26.1 7 2026-09-18 +C10850 InChI InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/t4?,5-,6-,7?/m1/s1 C7H14NO3 1 Marvin 26.1 7 2026-09-18 +C10850 InChIKey XOCBOVUINUHZJA-RKXXOXFUSA-O Marvin 26.1 7 2026-09-18 +C10851 SMILE O[C@H]1C2CCC(O)([NH2+]2)[C@H](O)[C@@H]1O C7H14NO4 1 Marvin 26.1 7 2026-09-18 +C10851 InChI InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/t3?,4-,5+,6+,7?/m0/s1 C7H14NO4 1 Marvin 26.1 7 2026-09-18 +C10851 InChIKey FXFBVZOJVHCEDO-NMACYSKISA-O Marvin 26.1 7 2026-09-18 +C10852 SMILE COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)\C=C\c1ccccc1)[NH+]2C C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C10852 InChI InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14?,15?,16-,18+/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C10852 InChIKey MQIXMJWNEKUAOZ-OSINBPNZSA-O Marvin 26.1 7 2026-09-18 +C10853 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)c1cccc(O)c1 C15H20NO3 1 Marvin 26.1 7 2026-09-18 +C10853 InChI InChI=1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1 C15H20NO3 1 Marvin 26.1 7 2026-09-18 +C10853 InChIKey OJADCNKLFKWRHJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10854 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)[NH+]2C C17H24NO4 1 Marvin 26.1 7 2026-09-18 +C10854 InChI InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/p+1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +C10854 InChIKey AEFPCFUCFQBXDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10855 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)N2O C16H21NO5 0 Marvin 26.1 7 2026-09-18 +C10855 InChI InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 C16H21NO5 0 Marvin 26.1 7 2026-09-18 +C10855 InChIKey QKXIPWXFQDIWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10856 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)[NH2+]2 C16H22NO4 1 Marvin 26.1 7 2026-09-18 +C10856 InChI InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/p+1 C16H22NO4 1 Marvin 26.1 7 2026-09-18 +C10856 InChIKey HDLNHIIKSUHARQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10857 SMILE C[NH+]1C2CCC1C1=C(C2)OC(C)=C(C)C1=O C13H18NO2 1 Marvin 26.1 7 2026-09-18 +C10857 InChI InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3/p+1 C13H18NO2 1 Marvin 26.1 7 2026-09-18 +C10857 InChIKey WBTZDCUVPGAROE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10858 SMILE C[NH+]1C2CCC1[C@H]([C@@H](O)C2)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-18 +C10858 InChI InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1 C9H15NO3 0 Marvin 26.1 7 2026-09-18 +C10858 InChIKey PHMBVCPLDPDESM-RLXKETGRSA-N Marvin 26.1 7 2026-09-18 +C10859 SMILE C[NH+]1C2CCC1[C@H](C(O)c1ccccc1)[C@@H](C2)OC(C)=O C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C10859 InChI InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/p+1/t13?,14?,15-,16+,17?/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C10859 InChIKey RNAIYSUVIULACI-ZPSGRKDYSA-O Marvin 26.1 7 2026-09-18 +C10860 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@H](O)Cc1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C10860 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13?,14?,15?,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +C10860 InChIKey FNRXUEYLFZLOEZ-LGGPCSOHSA-O Marvin 26.1 7 2026-09-18 +C10861 SMILE C\C=C(/C)C(=O)O[C@@H]1CC2[C@@H](O)[C@@H](O)C(C1)[NH+]2C 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COc1ccc(cc1OC)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1 C22H28O5 0 Marvin 26.1 7 2026-09-18 +C10892 InChI InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1 C22H28O5 0 Marvin 26.1 7 2026-09-18 +C10892 InChIKey JLJAVUZBHSLLJL-GKHNXXNSSA-N Marvin 26.1 7 2026-09-18 +C10893 SMILE COc1c2OCOc2cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c12 C22H24O6 0 Marvin 26.1 7 2026-09-18 +C10893 InChI InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ C22H24O6 0 Marvin 26.1 7 2026-09-18 +C10893 InChIKey HTBWBWWADZJXID-TXEJJXNPSA-N Marvin 26.1 7 2026-09-18 +C10894 SMILE COc1cc(cc(OC)c1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1 C24H30O8 0 Marvin 26.1 7 2026-09-18 +C10894 InChI InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 C24H30O8 0 Marvin 26.1 7 2026-09-18 +C10894 InChIKey HRLFUIXSXUASEX-RZTYQLBFSA-N Marvin 26.1 7 2026-09-18 +C10895 SMILE Clc1cc(Cl)c(cc1OCC#C)N1N=C2CCCCN2C1=O C15H13Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C10895 InChI InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2 C15H13Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C10895 InChIKey XOEMATDHVZOBSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10896 SMILE CCCCN=C(O)n1c(nc2ccccc12)[NH+]=C([O-])OC C14H18N4O3 0 Marvin 26.1 7 2026-09-18 +C10896 InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C14H18N4O3 0 Marvin 26.1 7 2026-09-18 +C10896 InChIKey RIOXQFHNBCKOKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10897 SMILE COC([O-])=[NH+]c1nc2ccccc2[nH]1 C9H9N3O2 0 Marvin 26.1 7 2026-09-18 +C10897 InChI InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) C9H9N3O2 0 Marvin 26.1 7 2026-09-18 +C10897 InChIKey TWFZGCMQGLPBSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10898 SMILE NC(=[NH2+])Nc1nc2ccccc2[nH]1 C8H10N5 1 Marvin 26.1 7 2026-09-18 +C10898 InChI InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)/p+1 C8H10N5 1 Marvin 26.1 7 2026-09-18 +C10898 InChIKey JJWCTKUQWXYIIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10899 SMILE COC([O-])=NC([O-])=N C3H4N2O3 -2 Marvin 26.1 7 2026-09-18 +C10899 InChI InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)/p-2 C3H4N2O3 -2 Marvin 26.1 7 2026-09-18 +C10899 InChIKey ICYIIEFSHYSYRV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10900 SMILE COC(=O)C(=O)OC C4H6O4 0 Marvin 26.1 7 2026-09-18 +C10900 InChI InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3 C4H6O4 0 Marvin 26.1 7 2026-09-18 +C10900 InChIKey LOMVENUNSWAXEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10901 SMILE [NH2+]=C1Nc2ccccc2N1 C7H8N3 1 Marvin 26.1 7 2026-09-18 +C10901 InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/p+1 C7H8N3 1 Marvin 26.1 7 2026-09-18 +C10901 InChIKey JWYUFVNJZUSCSM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10902 SMILE COC([O-])=[NH+]c1nc2ccc(O)cc2[nH]1 C9H9N3O3 0 Marvin 26.1 7 2026-09-18 +C10902 InChI InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14) C9H9N3O3 0 Marvin 26.1 7 2026-09-18 +C10902 InChIKey UINGPWWYGSJYAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10903 SMILE CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc1ccccc1C C18H26O2 0 Marvin 26.1 7 2026-09-18 +C10903 InChI InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 +C10903 InChIKey QMTNOLKHSWIQBE-FGTMMUONSA-N Marvin 26.1 7 2026-09-18 +C10904 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 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COC(=O)CSc1cc(\N=C2/SC(=O)N3CCCCN23)c(F)cc1Cl C15H15ClFN3O3S2 0 Marvin 26.1 7 2026-09-18 +C10908 InChI InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14- C15H15ClFN3O3S2 0 Marvin 26.1 7 2026-09-18 +C10908 InChIKey ZCNQYNHDVRPZIH-JXAWBTAJSA-N Marvin 26.1 7 2026-09-18 +C10909 SMILE C[NH+]=C([O-])N(C)c1nc2ccccc2s1 C10H11N3OS 0 Marvin 26.1 7 2026-09-18 +C10909 InChI InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) C10H11N3OS 0 Marvin 26.1 7 2026-09-18 +C10909 InChIKey RRVIAQKBTUQODI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10910 SMILE CSc1nc2ccccc2s1 C8H7NS2 0 Marvin 26.1 7 2026-09-18 +C10910 InChI InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C8H7NS2 0 Marvin 26.1 7 2026-09-18 +C10910 InChIKey UTBVIMLZIRIFFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10911 SMILE CCC(C)N1C([O-])=NC(C)=C(Br)C1=O C9H12BrN2O2 -1 Marvin 26.1 7 2026-09-18 +C10911 InChI InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/p-1 C9H12BrN2O2 -1 Marvin 26.1 7 2026-09-18 +C10911 InChIKey CTSLUCNDVMMDHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10912 SMILE CC(C)N1\C(SCN(C1=O)c1ccccc1)=N\C(C)(C)C C16H23N3OS 0 Marvin 26.1 7 2026-09-18 +C10912 InChI InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14- C16H23N3OS 0 Marvin 26.1 7 2026-09-18 +C10912 InChIKey PRLVTUNWOQKEAI-VKAVYKQESA-N Marvin 26.1 7 2026-09-18 +C10913 SMILE CCC\C(=N/OCC)C1=C([O-])CC(CC1=O)C1CCCSC1 C17H26NO3S -1 Marvin 26.1 7 2026-09-18 +C10913 InChI InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/p-1/b18-14+ C17H26NO3S -1 Marvin 26.1 7 2026-09-18 +C10913 InChIKey GGWHBJGBERXSLL-NBVRZTHBSA-M Marvin 26.1 7 2026-09-18 +C10914 SMILE Cc1cc(nc(Nc2ccccc2)n1)C1CC1 C14H15N3 0 Marvin 26.1 7 2026-09-18 +C10914 InChI InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) C14H15N3 0 Marvin 26.1 7 2026-09-18 +C10914 InChIKey HAORKNGNJCEJBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10915 SMILE COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4O8 -1 Marvin 26.1 7 2026-09-18 +C10915 InChI InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1 C19H17N4O8 -1 Marvin 26.1 7 2026-09-18 +C10915 InChIKey RYVIXQCRCQLFCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10916 SMILE CN(C)c1nc(C)c(C)c(O)n1 C8H13N3O 0 Marvin 26.1 7 2026-09-18 +C10916 InChI InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12) C8H13N3O 0 Marvin 26.1 7 2026-09-18 +C10916 InChIKey MUEHLDAHWSCFAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10917 SMILE C[NH+](C)C1CSSSSSC1 C5H12NS5 1 Marvin 26.1 7 2026-09-18 +C10917 InChI InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1 C5H12NS5 1 Marvin 26.1 7 2026-09-18 +C10917 InChIKey KKJUPNGICOCCDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10918 SMILE C(Oc1cccc2C=CCc12)C1C[NH2+]CCO1 C14H18NO2 1 Marvin 26.1 7 2026-09-18 +C10918 InChI InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1 C14H18NO2 1 Marvin 26.1 7 2026-09-18 +C10918 InChIKey MADRVGBADLFHMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10919 SMILE CC#Cc1cc(C)nc(Nc2ccccc2)n1 C14H13N3 0 Marvin 26.1 7 2026-09-18 +C10919 InChI InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) C14H13N3 0 Marvin 26.1 7 2026-09-18 +C10919 InChIKey CIFWZNRJIBNXRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10920 SMILE OCC1CO1 C3H6O2 0 Marvin 26.1 7 2026-09-18 +C10920 InChI InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 C3H6O2 0 Marvin 26.1 7 2026-09-18 +C10920 InChIKey CTKINSOISVBQLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10921 SMILE CCCCOC(=O)C=C C7H12O2 0 Marvin 26.1 7 2026-09-18 +C10921 InChI 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SMILE CCOCN(C(=O)CCl)c1c(C)cccc1CC C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +C10925 InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +C10925 InChIKey VTNQPKFIQCLBDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10926 SMILE CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C C12H20N4O2 0 Marvin 26.1 7 2026-09-18 +C10926 InChI InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 C12H20N4O2 0 Marvin 26.1 7 2026-09-18 +C10926 InChIKey CAWXEEYDBZRFPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10927 SMILE CSC1=NC(=NC2CC2)[NH+]=C(NC(C)(C)C)[N-]1 C11H19N5S 0 Marvin 26.1 7 2026-09-18 +C10927 InChI InChI=1S/C11H18N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H-,12,13,14,15,16)/q-1/p+1 C11H19N5S 0 Marvin 26.1 7 2026-09-18 +C10927 InChIKey BRXXYZAQILUJCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10928 SMILE CCc1cccc(CC)c1N(COC)C(=O)CCl C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +C10928 InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +C10928 InChIKey XCSGPAVHZFQHGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10929 SMILE COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C C20H23NO3 0 Marvin 26.1 7 2026-09-18 +C10929 InChI InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 C20H23NO3 0 Marvin 26.1 7 2026-09-18 +C10929 InChIKey CJPQIRJHIZUAQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10930 SMILE CC1=NN=C(C(=O)N1N)c1ccccc1 C10H10N4O 0 Marvin 26.1 7 2026-09-18 +C10930 InChI InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 C10H10N4O 0 Marvin 26.1 7 2026-09-18 +C10930 InChIKey VHCNQEUWZYOAEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10931 SMILE CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 +C10931 InChI InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 +C10931 InChIKey HKPHPIREJKHECO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10932 SMILE CCC1(C(C)C1(Cl)Cl)C([O-])=NC(C)c1ccc(Cl)cc1 C15H17Cl3NO -1 Marvin 26.1 7 2026-09-18 +C10932 InChI InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/p-1 C15H17Cl3NO -1 Marvin 26.1 7 2026-09-18 +C10932 InChIKey RXDMAYSSBPYBFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10933 SMILE COc1cc(OC)nc(N=C([O-])[N-]S(=O)(=O)N(C)S(C)(=O)=O)n1 C9H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 +C10933 InChI InChI=1S/C9H14N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H-,10,11,12,13,15)/q-1/p-1 C9H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 +C10933 InChIKey LBVBLAVYZBKUHD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10934 SMILE [O-]C(=N)c1c(Cl)cccc1Cl C7H4Cl2NO -1 Marvin 26.1 7 2026-09-18 +C10934 InChI InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/p-1 C7H4Cl2NO -1 Marvin 26.1 7 2026-09-18 +C10934 InChIKey JHSPCUHPSIUQRB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10935 SMILE CCN(CC)C(=O)c1cccc(C)c1 C12H17NO 0 Marvin 26.1 7 2026-09-18 +C10935 InChI InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 C12H17NO 0 Marvin 26.1 7 2026-09-18 +C10935 InChIKey MMOXZBCLCQITDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10936 SMILE CC[NH+](CC)CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C C21H28N3O2 1 Marvin 26.1 7 2026-09-18 +C10936 InChI InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1 C21H28N3O2 1 Marvin 26.1 7 2026-09-18 +C10936 InChIKey KWYCPUNAAYFHAK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10937 SMILE COC(=O)c1ccccc1CS(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C16H17N4O7S -1 Marvin 26.1 7 2026-09-18 +C10937 InChI InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/p-1 C16H17N4O7S -1 Marvin 26.1 7 2026-09-18 +C10937 InChIKey XMQFTWRPUQYINF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10938 SMILE CCN(CC)C(=O)Cc1ccccc1 C12H17NO 0 Marvin 26.1 7 2026-09-18 +C10938 InChI InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 C12H17NO 0 Marvin 26.1 7 2026-09-18 +C10938 InChIKey UXDAWVUDZLBBAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10939 SMILE CCN(C)C(=O)c1ccc(cc1-c1ccc(OC)c(OC)c1)C(F)(F)F C19H20F3NO3 0 Marvin 26.1 7 2026-09-18 +C10939 InChI InChI=1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3 C19H20F3NO3 0 Marvin 26.1 7 2026-09-18 +C10939 InChIKey XFOXDUJCOHBXRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10940 SMILE CC[NH+]1CCCC1CN=C([O-])C(O)(c1ccccc1)c1ccccc1 C21H26N2O2 0 Marvin 26.1 7 2026-09-18 +C10940 InChI InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24) C21H26N2O2 0 Marvin 26.1 7 2026-09-18 +C10940 InChIKey LMXFPUVUUSHCMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10941 SMILE COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C C17H19NO4 0 Marvin 26.1 7 2026-09-18 +C10941 InChI InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 C17H19NO4 0 Marvin 26.1 7 2026-09-18 +C10941 InChIKey CIEXPHRYOLIQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10942 SMILE OC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccncc1 C19H15ClN2O2 0 Marvin 26.1 7 2026-09-18 +C10942 InChI InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) C19H15ClN2O2 0 Marvin 26.1 7 2026-09-18 +C10942 InChIKey PFDCOZXELJAUTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10943 SMILE CCOC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(Cl)cc(OC)n1 C15H14ClN4O6S -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C14H14N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H-,15,16,17,18,19,21)/q-1/p-1 C14H13N5O6S -2 Marvin 26.1 7 2026-09-18 +C10946 InChIKey NNCZHXDJOSXEAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10947 SMILE COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C C15H21NO4 0 Marvin 26.1 7 2026-09-18 +C10947 InChI InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 C15H21NO4 0 Marvin 26.1 7 2026-09-18 +C10947 InChIKey ZQEIXNIJLIKNTD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10948 SMILE Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl C14H16ClN3O 0 Marvin 26.1 7 2026-09-18 +C10948 InChI InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 C14H16ClN3O 0 Marvin 26.1 7 2026-09-18 +C10948 InChIKey STEPQTYSZVCJPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10949 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 C15H17N6O6S -1 Marvin 26.1 7 2026-09-18 +C10949 InChI InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/p-1 C15H17N6O6S -1 Marvin 26.1 7 2026-09-18 +C10949 InChIKey RTCOGUMHFFWOJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10950 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1CCC(F)(F)F C15H14F3N5O4S -2 Marvin 26.1 7 2026-09-18 +C10950 InChI InChI=1S/C15H15F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H-,19,20,21,22,23,24)/q-1/p-1 C15H14F3N5O4S -2 Marvin 26.1 7 2026-09-18 +C10950 InChIKey RRFSIRPANZUHNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10951 SMILE CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl C20H16ClF3N2O2S 0 Marvin 26.1 7 2026-09-18 +C10951 InChI InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3 C20H16ClF3N2O2S 0 Marvin 26.1 7 2026-09-18 +C10951 InChIKey AWUHASQZSYOAQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10952 SMILE CCS(=O)(=O)c1cccnc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C14H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 +C10952 InChI InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C14H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 +C10952 InChIKey MEFOUWRMVYJCQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10953 SMILE CCc1cccc(C)c1N(C(C)COC)C(=O)CCl C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 +C10953 InChI InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 +C10953 InChIKey WVQBLGZPHOPPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10954 SMILE CC(Oc1ccc2ccccc2c1)C([O-])=[NH+]c1ccccc1 C19H17NO2 0 Marvin 26.1 7 2026-09-18 +C10954 InChI InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21) C19H17NO2 0 Marvin 26.1 7 2026-09-18 +C10954 InChIKey LVKTWOXHRYGDMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10955 SMILE COC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(C)cc(C)n1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 +C10955 InChI InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 +C10955 InChIKey ZDXMLEQEMNLCQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10956 SMILE CC1=C(C([O-])=[NH+]c2ccccc2)S(=O)(=O)CCO1 C12H13NO4S 0 Marvin 26.1 7 2026-09-18 +C10956 InChI InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO4S 0 Marvin 26.1 7 2026-09-18 +C10956 InChIKey AMEKQAFGQBKLKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10957 SMILE COC(=O)c1sccc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C12H11N5O6S2 -2 Marvin 26.1 7 2026-09-18 +C10957 InChI InChI=1S/C12H12N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H-,13,14,15,16,17,19)/q-1/p-1 C12H11N5O6S2 -2 Marvin 26.1 7 2026-09-18 +C10957 InChIKey QFGBVVXWFNVWGW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10958 SMILE Cn1cccc1C(=O)C(C#N)C([O-])=[NH+]c1ccccc1 C15H13N3O2 0 Marvin 26.1 7 2026-09-18 +C10958 InChI InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20) C15H13N3O2 0 Marvin 26.1 7 2026-09-18 +C10958 InChIKey KBQUAIAGRLAZGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10959 SMILE COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C C16H18ClNO2S 0 Marvin 26.1 7 2026-09-18 +C10959 InChI InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3 C16H18ClNO2S 0 Marvin 26.1 7 2026-09-18 +C10959 InChIKey KDWQYMVPYJGPHS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10960 SMILE [O-]C=NC(N1CCN(CC1)C(N=C[O-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl C10H12Cl6N4O2 -2 Marvin 26.1 7 2026-09-18 +C10960 InChI InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/p-2 C10H12Cl6N4O2 -2 Marvin 26.1 7 2026-09-18 +C10960 InChIKey RROQIUMZODEXOR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10961 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1OCCCl C14H14ClN5O5S -2 Marvin 26.1 7 2026-09-18 +C10961 InChI InChI=1S/C14H15ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H-,16,17,18,19,20,21)/q-1/p-1 C14H14ClN5O5S -2 Marvin 26.1 7 2026-09-18 +C10961 InChIKey AEQADYCXTLXSHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10962 SMILE COC(=O)c1ccccc1S(=O)(=O)N=C([O-])N(C)c1nc(C)nc(OC)n1 C15H16N5O6S -1 Marvin 26.1 7 2026-09-18 +C10962 InChI InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/p-1 C15H16N5O6S -1 Marvin 26.1 7 2026-09-18 +C10962 InChIKey VLCQZHSMCYCDJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10963 SMILE CC1=C(Cl)C(=O)N(C([O-])=N1)C(C)(C)C C9H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 +C10963 InChI InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/p-1 C9H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 +C10963 InChIKey NBQCNZYJJMBDKY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10964 SMILE CC1COc2ccccc2N1C(=O)C(Cl)Cl C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C10964 InChI InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C10964 InChIKey PFJJMJDEVDLPNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10965 SMILE CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O C10H11N2O3S -1 Marvin 26.1 7 2026-09-18 +C10965 InChI InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7H,1-2H3,(H,11,13)/p-1 C10H11N2O3S -1 Marvin 26.1 7 2026-09-18 +C10965 InChIKey NAOVGCATEZPXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10966 SMILE C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H19ClN2OS 0 Marvin 26.1 7 2026-09-18 +C10966 InChI InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3 C17H19ClN2OS 0 Marvin 26.1 7 2026-09-18 +C10966 InChIKey LFDFWIIFGRXCFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10967 SMILE C[NH+]1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12 C19H21FN3 1 Marvin 26.1 7 2026-09-18 +C10967 InChI InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3/p+1 C19H21FN3 1 Marvin 26.1 7 2026-09-18 +C10967 InChIKey OBWGMKKHCLHVIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10968 SMILE C1C[NH+]=C(N1)C1COc2ccccc2O1 C11H13N2O2 1 Marvin 26.1 7 2026-09-18 +C10968 InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/p+1 C11H13N2O2 1 Marvin 26.1 7 2026-09-18 +C10968 InChIKey HPMRFMKYPGXPEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10969 SMILE CCCOc1cccc2N(N=C(C([O-])=O)C(=O)c12)c1ccc(Cl)cc1 C18H14ClN2O4 -1 Marvin 26.1 7 2026-09-18 +C10969 InChI InChI=1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)/p-1 C18H14ClN2O4 -1 Marvin 26.1 7 2026-09-18 +C10969 InChIKey VFYQJNIDOUTUCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C10970 SMILE C[NH+]1CCc2cccc(Cl)c2CC1 C11H15ClN 1 Marvin 26.1 7 2026-09-18 +C10970 InChI InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1 C11H15ClN 1 Marvin 26.1 7 2026-09-18 +C10970 InChIKey RSRUDTPYRBLHEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10971 SMILE Brc1ccc(cc1)\N=C1/OC(=O)C2=C1CCCC2 C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 +C10971 InChI InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13- C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 +C10971 InChIKey VZUHQRBBQSLSHS-SSZFMOIBSA-N Marvin 26.1 7 2026-09-18 +C10972 SMILE Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 +C10972 InChI InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2 C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 +C10972 InChIKey DEMFUFJSZCRLRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10973 SMILE Brc1ccc(cc1)\N=C1/SC(=O)N2CCCCN12 C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 +C10973 InChI InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 +C10973 InChIKey UXHCYSLUHBOEGI-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 +C10974 SMILE C[NH2+]CCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 +C10974 InChI InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 +C10974 InChIKey PJZBKCVVFPTFAW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C10975 SMILE Brc1ccc(cc1)N1C(=O)N2CCCCN2C1=S C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 +C10975 InChI InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 +C10975 InChIKey JJFWXELSEBZXEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10976 SMILE CC1CCCCOC1=O C7H12O2 0 Marvin 26.1 7 2026-09-18 +C10976 InChI InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 +C10976 InChIKey IYBOGQYZTIIPNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10977 SMILE Brc1ccc(cc1)\N=C1/SC(=S)N2CCCCN12 C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 +C10977 InChI InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 +C10977 InChIKey ICRCGJXKHDVZBV-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 +C10978 SMILE Brc1ccc(cc1)N1C(=S)N2CCCCN2C1=S C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 +C10978 InChI InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 +C10978 InChIKey LXNKRCQRMCZKJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10979 SMILE CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C13H11Cl2NO5 0 Marvin 26.1 7 2026-09-18 +C10979 InChI InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3 C13H11Cl2NO5 0 Marvin 26.1 7 2026-09-18 +C10979 InChIKey IGUYEXXAGBDLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10980 SMILE Cc1c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 +C10980 InChI InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12- C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 +C10980 InChIKey OMFRMAHOUUJSGP-UNOMPAQXSA-N Marvin 26.1 7 2026-09-18 +C10981 SMILE CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C C12H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C10981 InChI InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 C12H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C10981 InChIKey FSCWZHGZWWDELK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10982 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1 C22H18Cl2FNO3 0 Marvin 26.1 7 2026-09-18 +C10982 InChI InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3 C22H18Cl2FNO3 0 Marvin 26.1 7 2026-09-18 +C10982 InChIKey QQODLKZGRKWIFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10983 SMILE CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C23H19ClF3NO3 0 Marvin 26.1 7 2026-09-18 +C10983 InChI InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12- C23H19ClF3NO3 0 Marvin 26.1 7 2026-09-18 +C10983 InChIKey ZXQYGBMAQZUVMI-UNOMPAQXSA-N Marvin 26.1 7 2026-09-18 +C10984 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C10984 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C10984 InChIKey KAATUXNTWXVJKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10985 SMILE CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 C22H19Br2NO3 0 Marvin 26.1 7 2026-09-18 +C10985 InChI InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 C22H19Br2NO3 0 Marvin 26.1 7 2026-09-18 +C10985 InChIKey OWZREIFADZCYQD-NSHGMRRFSA-N Marvin 26.1 7 2026-09-18 +C10986 SMILE CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1 C13H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C10986 InChI InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 C13H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C10986 InChIKey QXJKBPAVAHBARF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10987 SMILE Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O C10H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C10987 InChI InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2 C10H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C10987 InChIKey CFZLNRGUBAVQNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10988 SMILE CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C10988 InChI InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C10988 InChIKey NYPJDWWKZLNGGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10989 SMILE CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 +C10989 InChI InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 +C10989 InChIKey INISTDXBRIBGOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10990 SMILE CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl C21H23ClFNO5 0 Marvin 26.1 7 2026-09-18 +C10990 InChI InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 C21H23ClFNO5 0 Marvin 26.1 7 2026-09-18 +C10990 InChIKey IRECWLYBCAZIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10991 SMILE CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C C22H26O3 0 Marvin 26.1 7 2026-09-18 +C10991 InChI InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 C22H26O3 0 Marvin 26.1 7 2026-09-18 +C10991 InChIKey VEMKTZHHVJILDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10992 SMILE Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F C17H14ClF7O2 0 Marvin 26.1 7 2026-09-18 +C10992 InChI InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4- C17H14ClF7O2 0 Marvin 26.1 7 2026-09-18 +C10992 InChIKey ZFHGXWPMULPQSE-WTKPLQERSA-N Marvin 26.1 7 2026-09-18 +C10993 SMILE CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C C18H15ClFNO3 0 Marvin 26.1 7 2026-09-18 +C10993 InChI InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3 C18H15ClFNO3 0 Marvin 26.1 7 2026-09-18 +C10993 InChIKey ONNQFZOZHDEENE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10994 SMILE CC1(C)CNC(NN=C(\C=C\c2ccc(cc2)C(F)(F)F)/C=C/c2ccc(cc2)C(F)(F)F)=[NH+]C1 C25H25F6N4 1 Marvin 26.1 7 2026-09-18 +C10994 InChI InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/p+1/b13-7+,14-8+ C25H25F6N4 1 Marvin 26.1 7 2026-09-18 +C10994 InChIKey IQVNEKKDSLOHHK-FNCQTZNRSA-O Marvin 26.1 7 2026-09-18 +C10995 SMILE CN(\C=[NH+]\c1ccc(C)cc1C)\C=[NH+]\c1ccc(C)cc1C C19H25N3 2 Marvin 26.1 7 2026-09-18 +C10995 InChI InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/p+2/b20-12+,21-13+ C19H25N3 2 Marvin 26.1 7 2026-09-18 +C10995 InChIKey QXAITBQSYVNQDR-ZIOPAAQOSA-P Marvin 26.1 7 2026-09-18 +C10996 SMILE CN(C)N=C([O-])CCC([O-])=O C6H10N2O3 -2 Marvin 26.1 7 2026-09-18 +C10996 InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/p-2 C6H10N2O3 -2 Marvin 26.1 7 2026-09-18 +C10996 InChIKey NOQGZXFMHARMLW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C10997 SMILE NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] C18H44N7 3 Marvin 26.1 7 2026-09-18 +C10997 InChI InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/p+3 C18H44N7 3 Marvin 26.1 7 2026-09-18 +C10997 InChIKey RONFGUROBZGJKP-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C10998 SMILE Nc1ccc(cc1)-c1ccccc1 C12H11N 0 Marvin 26.1 7 2026-09-18 +C10998 InChI InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 C12H11N 0 Marvin 26.1 7 2026-09-18 +C10998 InChIKey DMVOXQPQNTYEKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C10999 SMILE Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl C13H12Cl2N2 0 Marvin 26.1 7 2026-09-18 +C10999 InChI InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 C13H12Cl2N2 0 Marvin 26.1 7 2026-09-18 +C10999 InChIKey IBOFVQJTBBUKMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11000 SMILE Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O C6H4Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C11000 InChI InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 C6H4Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C11000 InChIKey BIXZHMJUSMUDOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11001 SMILE CCc1cccc(CC)c1N C10H15N 0 Marvin 26.1 7 2026-09-18 +C11001 InChI InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C10H15N 0 Marvin 26.1 7 2026-09-18 +C11001 InChIKey FOYHNROGBXVLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11002 SMILE CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C C15H24NO4PS 0 Marvin 26.1 7 2026-09-18 +C11002 InChI InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) C15H24NO4PS 0 Marvin 26.1 7 2026-09-18 +C11002 InChIKey HOQADATXFBOEGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11003 SMILE Cc1ccc(N)c(C)c1 C8H11N 0 Marvin 26.1 7 2026-09-18 +C11003 InChI InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 +C11003 InChIKey CZZZABOKJQXEBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11004 SMILE Cc1cccc(C)c1N C8H11N 0 Marvin 26.1 7 2026-09-18 +C11004 InChI InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 +C11004 InChIKey UFFBMTHBGFGIHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11005 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-18 +C11005 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-18 +C11005 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11006 SMILE Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +C11006 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +C11006 InChIKey RMBFBMJGBANMMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11007 SMILE CON(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C11007 InChI InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C11007 InChIKey XKJMBINCVNINCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11008 SMILE Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +C11008 InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 +C11008 InChIKey XTRDKALNCIHHNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11009 SMILE CON(C)C([O-])=[NH+]c1ccc(Br)c(Cl)c1 C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 +C11009 InChI InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 +C11009 InChIKey NLYNUTMZTCLNOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11010 SMILE Nc1ccccc1F C6H6FN 0 Marvin 26.1 7 2026-09-18 +C11010 InChI InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-18 +C11010 InChIKey FTZQXOJYPFINKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11011 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C11011 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C11011 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11012 SMILE [O-]C(=[NH+]c1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1 C19H21ClN2O 0 Marvin 26.1 7 2026-09-18 +C11012 InChI InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) C19H21ClN2O 0 Marvin 26.1 7 2026-09-18 +C11012 InChIKey OGYFATSSENRIKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11013 SMILE Nc1cccc(F)c1 C6H6FN 0 Marvin 26.1 7 2026-09-18 +C11013 InChI InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-18 +C11013 InChIKey QZVQQUVWFIZUBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11014 SMILE Nc1ccc(F)cc1 C6H6FN 0 Marvin 26.1 7 2026-09-18 +C11014 InChI InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-18 +C11014 InChIKey KRZCOLNOCZKSDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11015 SMILE CSC(C)(C)\C=N\OC([O-])=NC C7H13N2O2S -1 Marvin 26.1 7 2026-09-18 +C11015 InChI InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/p-1/b9-5+ C7H13N2O2S -1 Marvin 26.1 7 2026-09-18 +C11015 InChIKey QGLZXHRNAYXIBU-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 +C11016 SMILE N(c1ccccc1)c1ccccc1 C12H11N 0 Marvin 26.1 7 2026-09-18 +C11016 InChI InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H C12H11N 0 Marvin 26.1 7 2026-09-18 +C11016 InChIKey DMBHHRLKUKUOEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11017 SMILE CO\N=C(\C(=O)OC)c1ccccc1COc1ccccc1C C18H19NO4 0 Marvin 26.1 7 2026-09-18 +C11017 InChI InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ C18H19NO4 0 Marvin 26.1 7 2026-09-18 +C11017 InChIKey ZOTBXTZVPHCKPN-HTXNQAPBSA-N Marvin 26.1 7 2026-09-18 +C11018 SMILE COP(=S)(OC)SCN1N=Nc2ccccc2C1=O C10H12N3O3PS2 0 Marvin 26.1 7 2026-09-18 +C11018 InChI InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 C10H12N3O3PS2 0 Marvin 26.1 7 2026-09-18 +C11018 InChIKey CJJOSEISRRTUQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11019 SMILE CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O C13H19N3O4 0 Marvin 26.1 7 2026-09-18 +C11019 InChI InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 C13H19N3O4 0 Marvin 26.1 7 2026-09-18 +C11019 InChIKey CHIFOSRWCNZCFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11020 SMILE CC(Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +C11020 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +C11020 InChIKey MZHCENGPTKEIGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11021 SMILE COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1 C16H14Cl2O4 0 Marvin 26.1 7 2026-09-18 +C11021 InChI InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 C16H14Cl2O4 0 Marvin 26.1 7 2026-09-18 +C11021 InChIKey BACHBFVBHLGWSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11022 SMILE CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 +C11022 InChI InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21) C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 +C11022 InChIKey OEYOMNZEMCPTKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11023 SMILE CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 +C11023 InChI InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21) C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 +C11023 InChIKey QTPNBILFQRXLNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11024 SMILE CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1 C18H16ClNO5 0 Marvin 26.1 7 2026-09-18 +C11024 InChI InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 C18H16ClNO5 0 Marvin 26.1 7 2026-09-18 +C11024 InChIKey PQKBPHSEKWERTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11025 SMILE CCOP(=S)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1 C14H16ClO5PS 0 Marvin 26.1 7 2026-09-18 +C11025 InChI InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 C14H16ClO5PS 0 Marvin 26.1 7 2026-09-18 +C11025 InChIKey BXNANOICGRISHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11026 SMILE CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@]4(Cl)[C@@]23C)c1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-18 +C11026 InChI InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-18 +C11026 InChIKey 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SMILE SC(=N)c1c(Cl)cccc1Cl C7H5Cl2NS 0 Marvin 26.1 7 2026-09-18 +C11041 InChI InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) C7H5Cl2NS 0 Marvin 26.1 7 2026-09-18 +C11041 InChIKey KGKGSIUWJCAFPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11042 SMILE Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl6 0 Marvin 26.1 7 2026-09-18 +C11042 InChI InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 C6Cl6 0 Marvin 26.1 7 2026-09-18 +C11042 InChIKey CKAPSXZOOQJIBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11043 SMILE COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl C16H15Cl3O2 0 Marvin 26.1 7 2026-09-18 +C11043 InChI InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 C16H15Cl3O2 0 Marvin 26.1 7 2026-09-18 +C11043 InChIKey IAKOZHOLGAGEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11044 SMILE Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 C12H5Cl5O 0 Marvin 26.1 7 2026-09-18 +C11044 InChI InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H C12H5Cl5O 0 Marvin 26.1 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C35H44O16 0 Marvin 26.1 7 2026-09-18 +C11047 InChIKey PRHIFRRGZHSCGI-WKVRWLKDSA-N Marvin 26.1 7 2026-09-18 +C11048 SMILE CSc1[nH]c2ccccc2c1C=O C10H9NOS 0 Marvin 26.1 7 2026-09-18 +C11048 InChI InChI=1S/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 C10H9NOS 0 Marvin 26.1 7 2026-09-18 +C11048 InChIKey QSSMEVWVRIEBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11049 SMILE CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 +C11049 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 +C11049 InChIKey IXVMHGVQKLDRKH-QHBHMFGVSA-N Marvin 26.1 7 2026-09-18 +C11050 SMILE C[C@H]([C@@H](O)[C@H](O)[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-18 +C11050 InChI InChI=1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1 C28H48O7 0 Marvin 26.1 7 2026-09-18 +C11050 InChIKey IGZXDKCXHICLQE-LSYAKQBXSA-N Marvin 26.1 7 2026-09-18 +C11051 SMILE CC(CO)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-18 +C11051 InChI InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C28H48O7 0 Marvin 26.1 7 2026-09-18 +C11051 InChIKey WPKOZIBAIWHRJZ-SMYQFUGUSA-N Marvin 26.1 7 2026-09-18 +C11052 SMILE CCOc1ccc2C=CC(=O)Oc2c1 C11H10O3 0 Marvin 26.1 7 2026-09-18 +C11052 InChI 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InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)/p+1 C10H17N2O 1 Marvin 26.1 7 2026-09-18 +C11120 InChIKey CQXADFVORZEARL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11121 SMILE CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C11121 InChI InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C11121 InChIKey STJLVHWMYQXCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11122 SMILE Cc1nn(C)c([O-])c1C(=O)c1ccc(Cl)cc1Cl C12H9Cl2N2O2 -1 Marvin 26.1 7 2026-09-18 +C11122 InChI InChI=1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3/p-1 C12H9Cl2N2O2 -1 Marvin 26.1 7 2026-09-18 +C11122 InChIKey XMSHRLOQLUNKSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11123 SMILE Cc1nn(C)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)cc1Cl C19H16Cl2N2O4S 0 Marvin 26.1 7 2026-09-18 +C11123 InChI 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InChI InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) C18H24ClN3O 0 Marvin 26.1 7 2026-09-18 +C11126 InChIKey ZZYSLNWGKKDOML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11127 SMILE CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 C14H18ClN3O2 0 Marvin 26.1 7 2026-09-18 +C11127 InChI InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 C14H18ClN3O2 0 Marvin 26.1 7 2026-09-18 +C11127 InChIKey BAZVSMNPJJMILC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11128 SMILE Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br C10H4Br3ClN2O 0 Marvin 26.1 7 2026-09-18 +C11128 InChI InChI=1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H C10H4Br3ClN2O 0 Marvin 26.1 7 2026-09-18 +C11128 InChIKey OTPRLPCKQDZVGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11129 SMILE O=C1Nc2ccccc2C1=O C8H5NO2 0 Marvin 26.1 7 2026-09-18 +C11129 InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) C8H5NO2 0 Marvin 26.1 7 2026-09-18 +C11129 InChIKey JXDYKVIHCLTXOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11130 SMILE OC1C([O-])=[NH+]c2ccccc12 C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C11130 InChI InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11) C8H7NO2 0 Marvin 26.1 7 2026-09-18 +C11130 InChIKey SGZFJWQQBHYNNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11131 SMILE COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H33O9 -1 Marvin 26.1 7 2026-09-18 +C11131 InChI InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-18 +C11131 InChIKey LLCPFVIBUZJITJ-GVEMAFOVSA-M Marvin 26.1 7 2026-09-18 +C11132 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H31O9 -1 Marvin 26.1 7 2026-09-18 +C11132 InChI InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C25H31O9 -1 Marvin 26.1 7 2026-09-18 +C11132 InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-M Marvin 26.1 7 2026-09-18 +C11133 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H29O8 -1 Marvin 26.1 7 2026-09-18 +C11133 InChI InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 C24H29O8 -1 Marvin 26.1 7 2026-09-18 +C11133 InChIKey FJAZVHYPASAQKM-JBAURARKSA-M Marvin 26.1 7 2026-09-18 +C11134 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-18 +C11134 InChI InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-18 +C11134 InChIKey NIKZPECGCSUSBV-HMAFJQTKSA-M Marvin 26.1 7 2026-09-18 +C11135 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-18 +C11135 InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H37O8 -1 Marvin 26.1 7 2026-09-18 +C11135 InChIKey VFUIRAVTUVCQTF-BSOWLZGZSA-M Marvin 26.1 7 2026-09-18 +C11136 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-18 +C11136 InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1 C25H37O8 -1 Marvin 26.1 7 2026-09-18 +C11136 InChIKey VFUIRAVTUVCQTF-SDHZCXLISA-M Marvin 26.1 7 2026-09-18 +C11141 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 +C11141 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28-/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 +C11141 InChIKey XGEAUXVPBXUBKN-NSOVKSMOSA-P Marvin 26.1 7 2026-09-18 +C11142 SMILE CS(C)(=O)=O C2H6O2S 0 Marvin 26.1 7 2026-09-18 +C11142 InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C2H6O2S 0 Marvin 26.1 7 2026-09-18 +C11142 InChIKey HHVIBTZHLRERCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11143 SMILE CS(C)=O C2H6OS 0 Marvin 26.1 7 2026-09-18 +C11143 InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 0 Marvin 26.1 7 2026-09-18 +C11143 InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11144 SMILE COC C2H6O 0 Marvin 26.1 7 2026-09-18 +C11144 InChI InChI=1S/C2H6O/c1-3-2/h1-2H3 C2H6O 0 Marvin 26.1 7 2026-09-18 +C11144 InChIKey LCGLNKUTAGEVQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11145 SMILE CS([O-])(=O)=O CH3O3S -1 Marvin 26.1 7 2026-09-18 +C11145 InChI InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3S -1 Marvin 26.1 7 2026-09-18 +C11145 InChIKey AFVFQIVMOAPDHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11146 SMILE [CH3].[Cl-].[Hg+] CH3ClHg 0 Marvin 26.1 7 2026-09-18 +C11146 InChI InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1 CH3ClHg 0 Marvin 26.1 7 2026-09-18 +C11146 InChIKey BABMCXWQNSQAOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11147 SMILE CF CH3F 0 Marvin 26.1 7 2026-09-18 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C8H8HgO2 0 Marvin 26.1 7 2026-09-18 +C11151 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11152 SMILE c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20P 1 Marvin 26.1 7 2026-09-18 +C11152 InChI InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20P 1 Marvin 26.1 7 2026-09-18 +C11152 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11153 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](OC2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12 C32H32O13S 0 Marvin 26.1 7 2026-09-18 +C11153 InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32?/m0/s1 C32H32O13S 0 Marvin 26.1 7 2026-09-18 +C11153 InChIKey NRUKOCRGYNPUPR-ZVYBSHBNSA-N Marvin 26.1 7 2026-09-18 +C11154 SMILE COc1cc(NCc2ccc3NC(=[NH2+])NC(=[NH2+])c3c2C)cc(OC)c1OC C19H25N5O3 2 Marvin 26.1 7 2026-09-18 +C11154 InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+2 C19H25N5O3 2 Marvin 26.1 7 2026-09-18 +C11154 InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C11155 SMILE CCCOC(=O)c1cc(O)c(O)c(O)c1 C10H12O5 0 Marvin 26.1 7 2026-09-18 +C11155 InChI InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 C10H12O5 0 Marvin 26.1 7 2026-09-18 +C11155 InChIKey ZTHYODDOHIVTJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11156 SMILE CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 C14H16ClN3O2 0 Marvin 26.1 7 2026-09-18 +C11156 InChI InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 C14H16ClN3O2 0 Marvin 26.1 7 2026-09-18 +C11156 InChIKey WURBVZBTWMNKQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11158 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4c(C[NH+](C)C)c(O)ccc4nc13)C2=O C23H24N3O5 1 Marvin 26.1 7 2026-09-18 +C11158 InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1 C23H24N3O5 1 Marvin 26.1 7 2026-09-18 +C11158 InChIKey UCFGDBYHRUNTLO-QHCPKHFHSA-O Marvin 26.1 7 2026-09-18 +C11159 SMILE [Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 +C11159 InChI InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 +C11159 InChIKey ISWQCIVKKSOKNN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11160 SMILE CN(C)C(=S)SSC(=S)N(C)C C6H12N2S4 0 Marvin 26.1 7 2026-09-18 +C11160 InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 C6H12N2S4 0 Marvin 26.1 7 2026-09-18 +C11160 InChIKey KUAZQDVKQLNFPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11161 SMILE [Br-].CCN1C2=CC(=[NH2+])C=CC2=C2C=CC(N)=CC2=C1c1ccccc1 C21H20BrN3 0 Marvin 26.1 7 2026-09-18 +C11161 InChI InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H C21H20BrN3 0 Marvin 26.1 7 2026-09-18 +C11161 InChIKey ZMMJGEGLRURXTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11162 SMILE COc1cc(ccc1O)[C@H]1Oc2cc(cc(OC)c2O[C@@H]1CO)C1=CC(=O)c2c(O)cc([O-])cc2O1 C26H21O10 -1 Marvin 26.1 7 2026-09-18 +C11162 InChI InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/p-1/t23-,25-/m1/s1 C26H21O10 -1 Marvin 26.1 7 2026-09-18 +C11162 InChIKey NIOAGUZTTGFPGK-ILBGXUMGSA-M Marvin 26.1 7 2026-09-18 +C11163 SMILE COc1ccccc1NC([O-])=[NH+]c1ccc2ccccc2c1 C18H16N2O2 0 Marvin 26.1 7 2026-09-18 +C11163 InChI InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21) C18H16N2O2 0 Marvin 26.1 7 2026-09-18 +C11163 InChIKey ISADADAHPHHLEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11164 SMILE Clc1cccc([N-]N=C(C#N)C#N)c1 C9H4ClN4 -1 Marvin 26.1 7 2026-09-18 +C11164 InChI InChI=1S/C9H4ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4H/q-1 C9H4ClN4 -1 Marvin 26.1 7 2026-09-18 +C11164 InChIKey ZQESNIMXKSFCPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11165 SMILE C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] C11H13O2S -1 Marvin 26.1 7 2026-09-18 +C11165 InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/p-1/b7-6+/t11-/m1/s1 C11H13O2S -1 Marvin 26.1 7 2026-09-18 +C11165 InChIKey SYQNUQSGEWNWKV-XUIVZRPNSA-M Marvin 26.1 7 2026-09-18 +C11166 SMILE [Na+].CCCCCCCCCCCCOS([O-])(=O)=O C12H25NaO4S 0 Marvin 26.1 7 2026-09-18 +C11166 InChI InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 C12H25NaO4S 0 Marvin 26.1 7 2026-09-18 +C11166 InChIKey DBMJMQXJHONAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11168 SMILE COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC C19H27NO3 0 Marvin 26.1 7 2026-09-18 +C11168 InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 C19H27NO3 0 Marvin 26.1 7 2026-09-18 +C11168 InChIKey MKJIEFSOBYUXJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11169 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C9H8N3O2S2 -1 Marvin 26.1 7 2026-09-18 +C11169 InChI InChI=1S/C9H8N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2/q-1 C9H8N3O2S2 -1 Marvin 26.1 7 2026-09-18 +C11169 InChIKey NAOYTQXEYUKHJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11170 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(c3ccccc3)S([O-])(=O)=O)C(=O)N2[C@H]1C([O-])=O C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 +C11170 InChI InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-3/t9-,10?,11+,14-/m1/s1 C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 +C11170 InChIKey JETQIUPBHQNHNZ-OAYJICASSA-K Marvin 26.1 7 2026-09-18 +C11171 SMILE [Na+].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39NaO4 0 Marvin 26.1 7 2026-09-18 +C11171 InChI InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 C24H39NaO4 0 Marvin 26.1 7 2026-09-18 +C11171 InChIKey FHHPUSMSKHSNKW-SMOYURAASA-M Marvin 26.1 7 2026-09-18 +C11172 SMILE CC[NH+]=C1NC(N=C(Cl)[N-]1)=[NH+]CC C7H13ClN5 1 Marvin 26.1 7 2026-09-18 +C11172 InChI InChI=1S/C7H11ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H-,9,10,11,12,13)/q-1/p+2 C7H13ClN5 1 Marvin 26.1 7 2026-09-18 +C11172 InChIKey CCGQCYFGSYSRJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C11173 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O)cc12 C22H20N2O5 0 Marvin 26.1 7 2026-09-18 +C11173 InChI InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 C22H20N2O5 0 Marvin 26.1 7 2026-09-18 +C11173 InChIKey FJHBVJOVLFPMQE-QFIPXVFZSA-N Marvin 26.1 7 2026-09-18 +C11174 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +C11174 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +C11174 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-18 +C11175 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 +C11175 InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 +C11175 InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 +C11177 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 +C11177 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 +C11177 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11178 SMILE [O-]c1ccc2c(OC3=CC(=O)C=CC3=[N+]2[O-])c1 C12H6NO4 -1 Marvin 26.1 7 2026-09-18 +C11178 InChI InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H/p-1 C12H6NO4 -1 Marvin 26.1 7 2026-09-18 +C11178 InChIKey PLXBWHJQWKZRKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11179 SMILE [Cl-].CN(C)c1ccc2cc3ccc(cc3[o+]c2c1)N(C)C C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 +C11179 InChI InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1 C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 +C11179 InChIKey INCIMLINXXICKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11180 SMILE Cc1cc(C)nc(Nc2ccccc2)n1 C12H13N3 0 Marvin 26.1 7 2026-09-18 +C11180 InChI InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) C12H13N3 0 Marvin 26.1 7 2026-09-18 +C11180 InChIKey ZLIBICFPKPWGIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11181 SMILE Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 C13H12N3 1 Marvin 26.1 7 2026-09-18 +C11181 InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C13H12N3 1 Marvin 26.1 7 2026-09-18 +C11181 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11182 SMILE CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 +C11182 InChI InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 +C11182 InChIKey TVLSRXXIMLFWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11184 SMILE OP([O-])(=O)COCCn1cnc2c1[N-]C(=[NH2+])N=C2[O-] C8H10N5O5P -2 Marvin 26.1 7 2026-09-18 +C11184 InChI InChI=1S/C8H11N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H4-,9,11,12,14,15,16,17)/q-1/p-1 C8H10N5O5P -2 Marvin 26.1 7 2026-09-18 +C11184 InChIKey CABOICVXCIVFGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11185 SMILE OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl C17H12ClFN2O 0 Marvin 26.1 7 2026-09-18 +C11185 InChI InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H C17H12ClFN2O 0 Marvin 26.1 7 2026-09-18 +C11185 InChIKey SAPGTCDSBGMXCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11186 SMILE C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C40H64O12 0 Marvin 26.1 7 2026-09-18 +C11186 InChI InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C40H64O12 0 Marvin 26.1 7 2026-09-18 +C11186 InChIKey RMIXHJPMNBXMBU-QIIXEHPYSA-N Marvin 26.1 7 2026-09-18 +C11188 SMILE CCCCN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C12H16Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C11188 InChI InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) C12H16Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C11188 InChIKey CCGPUGMWYLICGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11189 SMILE CCOc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CC[NH+](C)CC1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 +C11189 InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 +C11189 InChIKey PRDFBSVERLRRMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11190 SMILE [Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12 C21H17ClN2O3 0 Marvin 26.1 7 2026-09-18 +C11190 InChI InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1 C21H17ClN2O3 0 Marvin 26.1 7 2026-09-18 +C11190 InChIKey TUFFYSFVSYUHPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11191 SMILE OCC[NH+]1CCN(CC\C=C2\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C23H26F3N2OS 1 Marvin 26.1 7 2026-09-18 +C11191 InChI InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/b18-5- C23H26F3N2OS 1 Marvin 26.1 7 2026-09-18 +C11191 InChIKey NJMYODHXAKYRHW-DVZOWYKESA-O Marvin 26.1 7 2026-09-18 +C11193 SMILE CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +C11193 InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +C11193 InChIKey AQHHHDLHHXJYJD-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +C11194 SMILE [Cl-].[Cl-].CC1COCC(C)N1C(=O)C[n+]1ccc(cc1)-c1cc[n+](CC(=O)N2C(C)COCC2C)cc1 C26H36Cl2N4O4 0 Marvin 26.1 7 2026-09-18 +C11194 InChI InChI=1S/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2 C26H36Cl2N4O4 0 Marvin 26.1 7 2026-09-18 +C11194 InChIKey LVPGGWVHPIAEMC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11195 SMILE OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 C22H30N4O6 2 Marvin 26.1 7 2026-09-18 +C11195 InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/p+2 C22H30N4O6 2 Marvin 26.1 7 2026-09-18 +C11195 InChIKey KKZJGLLVHKMTCM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C11196 SMILE CS\C(C)=N\OC([O-])=NC C5H9N2O2S -1 Marvin 26.1 7 2026-09-18 +C11196 InChI InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/p-1/b7-4+ C5H9N2O2S -1 Marvin 26.1 7 2026-09-18 +C11196 InChIKey UHXUZOCRWCRNSJ-QPJJXVBHSA-M Marvin 26.1 7 2026-09-18 +C11198 SMILE CCC(C)C(N=C([O-])C[NH3+])C([O-])=NCC([O-])=NC(C)C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(C(C)O)C([O-])=NC(C(C)O)C([O-])=NCC([O-])=NC(CC(C)C)C(=O)N1CCCC1C([O-])=NC(C)C([O-])=NC(CC(C)C)C([O-])=NC(C(C)CC)C([O-])=NC(CO)C([O-])=NC(Cc1c[nH]c2ccccc12)C([O-])=NC(C(C)CC)C([O-])=NC(CCCC[NH3+])C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCC([O-])=N)C([O-])=NC(CCC([O-])=N)C([O-])=N C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 +C11198 InChI InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p-21 C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 +C11198 InChIKey VDXZNPDIRNWWCW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +C11199 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3cccc4CCCc34)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C22H22N6O5S2 0 Marvin 26.1 7 2026-09-18 +C11199 InChI InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 C22H22N6O5S2 0 Marvin 26.1 7 2026-09-18 +C11199 InChIKey DKOQGJHPHLTOJR-WHRDSVKCSA-N Marvin 26.1 7 2026-09-18 +C11200 SMILE [O-]C1=NC2=C(CCC2)C(=O)N1C1CCCCC1 C13H17N2O2 -1 Marvin 26.1 7 2026-09-18 +C11200 InChI InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)/p-1 C13H17N2O2 -1 Marvin 26.1 7 2026-09-18 +C11200 InChIKey ZTMKADLOSYKWCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11201 SMILE [Cl-].CC[n+]1c(-c2ccccc2)c2cc(NN=Nc3cccc(c3)C(N)=[NH2+])ccc2c2ccc(N)cc12 C28H27ClN7 1 Marvin 26.1 7 2026-09-18 +C11201 InChI InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H/p+1 C28H27ClN7 1 Marvin 26.1 7 2026-09-18 +C11201 InChIKey QNZJTSGALAVCLH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11202 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C([O-])=N)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C21H23N8O6S2 -3 Marvin 26.1 7 2026-09-18 +C11202 InChI InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p-3/b26-11-/t12-,17-,21?,29?/m1/s1 C21H23N8O6S2 -3 Marvin 26.1 7 2026-09-18 +C11202 InChIKey JUVHVMCKLDZLGN-TVNFHGJBSA-K Marvin 26.1 7 2026-09-18 +C11203 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccn4ncccc34)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C19H15N9O5S2 -2 Marvin 26.1 7 2026-09-18 +C11203 InChI InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p-2/b24-11-/t12-,17-/m1/s1 C19H15N9O5S2 -2 Marvin 26.1 7 2026-09-18 +C11203 InChIKey QDUIJCOKQCCXQY-WHJQOFBOSA-L Marvin 26.1 7 2026-09-18 +C11206 SMILE [O-]S([O-])(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1 C14H18N2O6S -2 Marvin 26.1 7 2026-09-18 +C11206 InChI InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)/p-2 C14H18N2O6S -2 Marvin 26.1 7 2026-09-18 +C11206 InChIKey ZVNPWFOVUDMGRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11207 SMILE CCCCC(Cn1cc[nH+]c1)(C#N)c1ccccc1 C16H20N3 1 Marvin 26.1 7 2026-09-18 +C11207 InChI InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3/p+1 C16H20N3 1 Marvin 26.1 7 2026-09-18 +C11207 InChIKey OQOULEWDDRNBSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11208 SMILE CC(C)N=C([O-])N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C13H12Cl2N3O3 -1 Marvin 26.1 7 2026-09-18 +C11208 InChI InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/p-1 C13H12Cl2N3O3 -1 Marvin 26.1 7 2026-09-18 +C11208 InChIKey ONUFESLQCSAYKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11210 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CN3C=CC(=[NH2+])N3CCO)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H22N8O6S2 0 Marvin 26.1 7 2026-09-18 +C11210 InChI InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1 C19H22N8O6S2 0 Marvin 26.1 7 2026-09-18 +C11210 InChIKey ZINFAXPQMLDEEJ-GFVOIPPFSA-N Marvin 26.1 7 2026-09-18 +C11212 SMILE CC1=C(C(C2=C(C)SCCS2)C(C(=O)OCc2ccncc2)=C(C)N1)C(=O)OCc1ccncc1 C26H27N3O4S2 0 Marvin 26.1 7 2026-09-18 +C11212 InChI InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3 C26H27N3O4S2 0 Marvin 26.1 7 2026-09-18 +C11212 InChIKey WKCXIRURXIDOND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11213 SMILE C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](N=C1[O-])C(C)C)C(C)C C63H107N11O12 -4 Marvin 26.1 7 2026-09-18 +C11213 InChI InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/p-4/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1 C63H107N11O12 -4 Marvin 26.1 7 2026-09-18 +C11213 InChIKey YJDYDFNKCBANTM-QCWCSKBGSA-J Marvin 26.1 7 2026-09-18 +C11214 SMILE NNC(S)=NN CH6N4S 0 Marvin 26.1 7 2026-09-18 +C11214 InChI InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) CH6N4S 0 Marvin 26.1 7 2026-09-18 +C11214 InChIKey LJTFFORYSFGNCT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11215 SMILE O[As]([O-])([O-])=O AsHO4 -2 Marvin 26.1 7 2026-09-18 +C11215 InChI InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 AsHO4 -2 Marvin 26.1 7 2026-09-18 +C11215 InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11216 SMILE CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O C19H41NO3S 0 Marvin 26.1 7 2026-09-18 +C11216 InChI InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3 C19H41NO3S 0 Marvin 26.1 7 2026-09-18 +C11216 InChIKey BHATUINFZWUDIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11217 SMILE [NH3+]C(Cc1ccc(F)cc1)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-18 +C11217 InChI InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-18 +C11217 InChIKey XWHHYOYVRVGJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11218 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C)C(C)C C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 +C11218 InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p-6/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 +C11218 InChIKey IUAYMJGZBVDSGL-XNNAEKOYSA-H Marvin 26.1 7 2026-09-18 +C11219 SMILE [O-][N+]([O-])=O.Clc1ccc(C(Cn2cc[nH+]c2)OCC=C)c(Cl)c1 C14H15Cl2N3O4 0 Marvin 26.1 7 2026-09-18 +C11219 InChI InChI=1S/C14H14Cl2N2O.NO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;/q;-1/p+1 C14H15Cl2N3O4 0 Marvin 26.1 7 2026-09-18 +C11219 InChIKey MPWYVPDJUQKMQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11221 SMILE COC(=O)[C@H](Cc1ccccc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCSC)N=C[O-] C22H30N3O5S -3 Marvin 26.1 7 2026-09-18 +C11221 InChI InChI=1S/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/p-3/t17-,18-,19-/m0/s1 C22H30N3O5S -3 Marvin 26.1 7 2026-09-18 +C11221 InChIKey FTDSTRQDCPIBEG-FHWLQOOXSA-K Marvin 26.1 7 2026-09-18 +C11222 SMILE CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 +C11222 InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/p-2/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 +C11222 InChIKey QTQAWLPCGQOSGP-KSRBKZBZSA-L Marvin 26.1 7 2026-09-18 +C11223 SMILE [Fe+3].CN(C)C([S-])=S.CN(C)C([S-])=S.CN(C)C([S-])=S C9H18FeN3S6 0 Marvin 26.1 7 2026-09-18 +C11223 InChI InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3 C9H18FeN3S6 0 Marvin 26.1 7 2026-09-18 +C11223 InChIKey WHDGWKAJBYRJJL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11224 SMILE CN(C)C([O-])=[NH+]c1ccccc1 C9H12N2O 0 Marvin 26.1 7 2026-09-18 +C11224 InChI InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C9H12N2O 0 Marvin 26.1 7 2026-09-18 +C11224 InChIKey XXOYNJXVWVNOOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11225 SMILE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1OC)C2=O C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 +C11225 InChI InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/p-2/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 +C11225 InChIKey MCAHMSDENAOJFZ-BVXDHVRPSA-L Marvin 26.1 7 2026-09-18 +C11226 SMILE OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C11226 InChI InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C11226 InChIKey NHOWDZOIZKMVAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11227 SMILE CCSCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +C11227 InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +C11227 InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C11228 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O C23H31Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C11228 InChI InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 C23H31Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C11228 InChIKey FRPJXPJMRWBBIH-RBRWEJTLSA-N Marvin 26.1 7 2026-09-18 +C11229 SMILE Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl C17H13ClFN3O 0 Marvin 26.1 7 2026-09-18 +C11229 InChI InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 C17H13ClFN3O 0 Marvin 26.1 7 2026-09-18 +C11229 InChIKey ZMYFCFLJBGAQRS-IAGOWNOFSA-N Marvin 26.1 7 2026-09-18 +C11230 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-18 +C11230 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-18 +C11230 InChIKey AOJJSUZBOXZQNB-VTZDEGQISA-O Marvin 26.1 7 2026-09-18 +C11231 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C([O-])OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C C43H52NO14 -1 Marvin 26.1 7 2026-09-18 +C11231 InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/p-1/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 C43H52NO14 -1 Marvin 26.1 7 2026-09-18 +C11231 InChIKey ZDZOTLJHXYCWBA-VCVYQWHSSA-M Marvin 26.1 7 2026-09-18 +C11232 SMILE [O-]C(NNc1ccccc1)=[NH+]Nc1ccccc1 C13H14N4O 0 Marvin 26.1 7 2026-09-18 +C11232 InChI InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) C13H14N4O 0 Marvin 26.1 7 2026-09-18 +C11232 InChIKey KSPIHGBHKVISFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11233 SMILE COC(=O)c1ccccc1C(=O)OC C10H10O4 0 Marvin 26.1 7 2026-09-18 +C11233 InChI InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-18 +C11233 InChIKey NIQCNGHVCWTJSM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11234 SMILE C[NH+]1CCN(CC1)c1cc2N(C=C(C([O-])=O)C(=O)c2cc1F)c1ccc(F)cc1 C21H19F2N3O3 0 Marvin 26.1 7 2026-09-18 +C11234 InChI InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) C21H19F2N3O3 0 Marvin 26.1 7 2026-09-18 +C11234 InChIKey NOCJXYPHIIZEHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11235 SMILE CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1 C15H19Cl2N3O 0 Marvin 26.1 7 2026-09-18 +C11235 InChI InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3 C15H19Cl2N3O 0 Marvin 26.1 7 2026-09-18 +C11235 InChIKey URDNHJIVMYZFRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11236 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1 C36H40N3O6 1 Marvin 26.1 7 2026-09-18 +C11236 InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1 C36H40N3O6 1 Marvin 26.1 7 2026-09-18 +C11236 InChIKey SVJMLYUFVDMUHP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11237 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O8 -1 Marvin 26.1 7 2026-09-18 +C11237 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-18 +C11237 InChIKey MTKNDAQYHASLID-QXYWQCSFSA-M Marvin 26.1 7 2026-09-18 +C11238 SMILE C[NH+](C)CCCn1cc(C2=C(C([O-])=NC2=O)c2c[nH]c3ccccc23)c2ccccc12 C25H24N4O2 0 Marvin 26.1 7 2026-09-18 +C11238 InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) C25H24N4O2 0 Marvin 26.1 7 2026-09-18 +C11238 InChIKey QMGUOJYZJKLOLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11239 SMILE CN(C)C(=O)CCSC(SCCC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 C26H26ClN2O3S2 -1 Marvin 26.1 7 2026-09-18 +C11239 InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/p-1/b10-6+ C26H26ClN2O3S2 -1 Marvin 26.1 7 2026-09-18 +C11239 InChIKey AXUZQJFHDNNPFG-UXBLZVDNSA-M Marvin 26.1 7 2026-09-18 +C11240 SMILE C[NH+]1CCN(CC1)c1c(F)cc2C(=O)C(=CN3CCSc1c23)C([O-])=O C17H18FN3O3S 0 Marvin 26.1 7 2026-09-18 +C11240 InChI InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) C17H18FN3O3S 0 Marvin 26.1 7 2026-09-18 +C11240 InChIKey NJCJBUHJQLFDSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11242 SMILE [Mg++].CC[C@@H]1[C@@H](C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 +C11242 InChI InChI=1S/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 +C11242 InChIKey OUXZONITYAKFCL-KZXWMCSVSA-O Marvin 26.1 7 2026-09-18 +C11243 SMILE [Mg++].COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=[NH+]C(C=C6N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)=C1/C2=[NH+]3)=C(C)C5=C(C)[O-])[C@H](C)\C4=C\C C55H75MgN4O6 3 Marvin 26.1 7 2026-09-18 +C11243 InChI InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51,58,60H,14-24,26H2,1-12H3;/q;+2/p+1/b33-25+,39-13-,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,40+,51-;/m1./s1 C55H75MgN4O6 3 Marvin 26.1 7 2026-09-18 +C11243 InChIKey HMFNUMOFEQZGCR-AMWJYYLKSA-O Marvin 26.1 7 2026-09-18 +C11244 SMILE CC(O)c1c(C)c2c([*])c3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)C([*])C6[*] C44H48MgN4O4 0 Marvin 26.1 7 2026-09-18 +C11245 SMILE COc1cc(cc(OC)c1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 C35H39O19 -1 Marvin 26.1 7 2026-09-18 +C11245 InChI InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1 C35H39O19 -1 Marvin 26.1 7 2026-09-18 +C11245 InChIKey URCVASXWNJQAEH-HDWVWLDDSA-M Marvin 26.1 7 2026-09-18 +C11246 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O10 -2 Marvin 26.1 7 2026-09-18 +C11246 InChI InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H46O10 -2 Marvin 26.1 7 2026-09-18 +C11246 InChIKey MAXKTGFGXCXJFY-HHUAQUJWSA-L Marvin 26.1 7 2026-09-18 +C11248 SMILE [NH3+][C@@H]1CN(CC11CC1)c1c(F)cc2C(=O)C(=CN(C3C[C@@H]3F)c2c1Cl)C([O-])=O C19H18ClF2N3O3 0 Marvin 26.1 7 2026-09-18 +C11248 InChI InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m0/s1 C19H18ClF2N3O3 0 Marvin 26.1 7 2026-09-18 +C11248 InChIKey PNUZDKCDAWUEGK-RDWQBYKPSA-N Marvin 26.1 7 2026-09-18 +C11249 SMILE C1CCCCC1 C6H12 0 Marvin 26.1 7 2026-09-18 +C11249 InChI InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 C6H12 0 Marvin 26.1 7 2026-09-18 +C11249 InChIKey XDTMQSROBMDMFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11250 SMILE C[NH2+]C1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C12 C21H26NO5 1 Marvin 26.1 7 2026-09-18 +C11250 InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 +C11250 InChIKey NNJPGOLRFBJNIW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11251 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H76O2 0 Marvin 26.1 7 2026-09-18 +C11251 InChI InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H76O2 0 Marvin 26.1 7 2026-09-18 +C11251 InChIKey BBJQPKLGPMQWBU-JADYGXMDSA-N Marvin 26.1 7 2026-09-18 +C11252 SMILE COc1cc(Cl)c(OC)cc1Cl C8H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +C11252 InChI InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 C8H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +C11252 InChIKey PFIADAMVCJPXSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11253 SMILE [O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 +C11253 InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-3/t15-,17-,21-/m1/s1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 +C11253 InChIKey SYLKGLMBLAAGSC-QLVMHMETSA-K Marvin 26.1 7 2026-09-18 +C11254 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-18 +C11254 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21-/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-18 +C11254 InChIKey DGQLVPJVXFOQEV-NGOCYOHBSA-M Marvin 26.1 7 2026-09-18 +C11255 SMILE CC1=C(SCCO1)C([O-])=[NH+]c1ccccc1 C12H13NO2S 0 Marvin 26.1 7 2026-09-18 +C11255 InChI InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO2S 0 Marvin 26.1 7 2026-09-18 +C11255 InChIKey GYSSRZJIHXQEHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11256 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])OCc1ccccc1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 +C11256 InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p-2/t17-,18-/m0/s1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 +C11256 InChIKey PGGUOGKHUUUWAF-ROUUACIJSA-L Marvin 26.1 7 2026-09-18 +C11257 SMILE CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)Cc1cc2c(Oc3cc(OC(C)=O)c(CN(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)cc3C22OC(=O)c3ccccc23)cc1OC(C)=O C46H46N2O23 0 Marvin 26.1 7 2026-09-18 +C11257 InChI InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3 C46H46N2O23 0 Marvin 26.1 7 2026-09-18 +C11257 InChIKey BQRGNLJZBFXNCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11258 SMILE CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1 C20H23N3O2 0 Marvin 26.1 7 2026-09-18 +C11258 InChI InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 C20H23N3O2 0 Marvin 26.1 7 2026-09-18 +C11258 InChIKey VGPIBGGRCVEHQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11259 SMILE CC(O)(CO)[C@H](O)[C@]12OCCC(=C)[C@](O)(N=C1[O-])C([O-])=[NH+]2 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 +C11259 InChI InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/p-1/t7-,10-,11+,12-/m0/s1 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 +C11259 InChIKey WOUDXEYYJPOSNE-VKZDFBPFSA-M Marvin 26.1 7 2026-09-18 +C11260 SMILE CC([NH3+])(CO)CO C4H12NO2 1 Marvin 26.1 7 2026-09-18 +C11260 InChI InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1 C4H12NO2 1 Marvin 26.1 7 2026-09-18 +C11260 InChIKey UXFQFBNBSPQBJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11261 SMILE [NH2+]=C1NNC=N1 C2H5N4 1 Marvin 26.1 7 2026-09-18 +C11261 InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/p+1 C2H5N4 1 Marvin 26.1 7 2026-09-18 +C11261 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11262 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N)N=C1[O-] C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 +C11262 InChI InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/p-1/t3-,4-,5-,6-/m1/s1 C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 +C11262 InChIKey NMUSYJAQQFHJEW-KVTDHHQDSA-M Marvin 26.1 7 2026-09-18 +C11263 SMILE C(Nc1nc[nH]c2ncnc12)c1ccccc1 C12H11N5 0 Marvin 26.1 7 2026-09-18 +C11263 InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C12H11N5 0 Marvin 26.1 7 2026-09-18 +C11263 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11264 SMILE [O-]c1ccc2C(=O)C=C(Oc2c1)c1ccccc1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 +C11264 InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H/p-1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 +C11264 InChIKey MQGPSCMMNJKMHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11265 SMILE Nc1ncnc2n(nnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C9H12N6O4 0 Marvin 26.1 7 2026-09-18 +C11265 InChI InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1 C9H12N6O4 0 Marvin 26.1 7 2026-09-18 +C11265 InChIKey OAUKGFJQZRGECT-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +C11266 SMILE Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12 C10H12BrN5O4 0 Marvin 26.1 7 2026-09-18 +C11266 InChI InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 C10H12BrN5O4 0 Marvin 26.1 7 2026-09-18 +C11266 InChIKey VJUPMOPLUQHMLE-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +C11268 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N2C1=O)C([O-])=O C15H18N4O4S 0 Marvin 26.1 7 2026-09-18 +C11268 InChI InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1 C15H18N4O4S 0 Marvin 26.1 7 2026-09-18 +C11268 InChIKey MRMBZHPJVKCOMA-YJFSRANCSA-N Marvin 26.1 7 2026-09-18 +C11269 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 +C11269 InChI InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/p-3 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 +C11269 InChIKey FEPMHVLSLDOMQC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11271 SMILE CCCCCC C6H14 0 Marvin 26.1 7 2026-09-18 +C11271 InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 C6H14 0 Marvin 26.1 7 2026-09-18 +C11271 InChIKey VLKZOEOYAKHREP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11272 SMILE Fc1ccccc1 C6H5F 0 Marvin 26.1 7 2026-09-18 +C11272 InChI InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H C6H5F 0 Marvin 26.1 7 2026-09-18 +C11272 InChIKey PYLWMHQQBFSUBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11273 SMILE [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1.C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 C27H26ClN6 1 Marvin 26.1 7 2026-09-18 +C11273 InChI InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H/p+1 C27H26ClN6 1 Marvin 26.1 7 2026-09-18 +C11273 InChIKey PEJLNXHANOHNSU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11274 SMILE Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C([O-])=[NH+]c1ccccc1 C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 +C11274 InChI InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 +C11274 InChIKey BDOBMVIEWHZYDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11275 SMILE [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C C19H42BrN 0 Marvin 26.1 7 2026-09-18 +C11275 InChI InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1 C19H42BrN 0 Marvin 26.1 7 2026-09-18 +C11275 InChIKey LZZYPRNAOMGNLH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11276 SMILE [Cl-].CC1=NC=C(CN=C([O-])N(CCCl)N=O)C(=[NH2+])N1 C9H13Cl2N6O2 -1 Marvin 26.1 7 2026-09-18 +C11276 InChI InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H/p-1 C9H13Cl2N6O2 -1 Marvin 26.1 7 2026-09-18 +C11276 InChIKey KPMKNHGAPDCYLP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11277 SMILE Nc1ncnc2n(CCOCP(O)([O-])=O)cnc12 C8H11N5O4P -1 Marvin 26.1 7 2026-09-18 +C11277 InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1 C8H11N5O4P -1 Marvin 26.1 7 2026-09-18 +C11277 InChIKey SUPKOOSCJHTBAH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11278 SMILE COc1cc2OC3O[C@@H](SCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@H](O)C3c2c2OC(=O)C3=C(CCC3=O)c12 C27H26N3O13S -3 Marvin 26.1 7 2026-09-18 +C11278 InChI InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-3/t10?,11?,20?,21-,26?,27+/m1/s1 C27H26N3O13S -3 Marvin 26.1 7 2026-09-18 +C11278 InChIKey LYDBAPNRLUDIAS-NCQSKUNESA-K Marvin 26.1 7 2026-09-18 +C11279 SMILE [Br-].CCCCCCCCCCCCCC[N+](C)(C)C C17H38BrN 0 Marvin 26.1 7 2026-09-18 +C11279 InChI InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1 C17H38BrN 0 Marvin 26.1 7 2026-09-18 +C11279 InChIKey CXRFDZFCGOPDTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11280 SMILE CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C([O-])=NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(N=C([O-])C(C(C)C)[NH+](C)C)C(C)C C42H67N6O6S -1 Marvin 26.1 7 2026-09-18 +C11280 InChI InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/p-1 C42H67N6O6S -1 Marvin 26.1 7 2026-09-18 +C11280 InChIKey OFDNQWIFNXBECV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11281 SMILE COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1 C14H20NO4 1 Marvin 26.1 7 2026-09-18 +C11281 InChI InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/t12-,13+,14+/m1/s1 C14H20NO4 1 Marvin 26.1 7 2026-09-18 +C11281 InChIKey YKJYKKNCCRKFSL-RDBSUJKOSA-O Marvin 26.1 7 2026-09-18 +C11282 SMILE CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-] C27H26F3N5O5 0 Marvin 26.1 7 2026-09-18 +C11282 InChI InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36) C27H26F3N5O5 0 Marvin 26.1 7 2026-09-18 +C11282 InChIKey SWMHKFTXBOJETC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11283 SMILE NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-18 +C11283 InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C6H6N4O4 0 Marvin 26.1 7 2026-09-18 +C11283 InChIKey HORQAOAYAYGIBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11284 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 +C11284 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 +C11284 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11285 SMILE CCCCCCCCCCCCC[NH+]1CC(C)OC(C)C1 C19H40NO 1 Marvin 26.1 7 2026-09-18 +C11285 InChI InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/p+1 C19H40NO 1 Marvin 26.1 7 2026-09-18 +C11285 InChIKey YTOPFCCWCSOHFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11288 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +C11288 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +C11288 InChIKey UZKIAJMSMKLBQE-JRSYHJKYSA-M Marvin 26.1 7 2026-09-18 +C11289 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H30O11S -2 Marvin 26.1 7 2026-09-18 +C11289 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 +C11289 InChIKey VRMSCBRLZUCJBX-QXYWQCSFSA-L Marvin 26.1 7 2026-09-18 +C11290 SMILE Oc1c(Cl)cccc1C([O-])=[NH+]c1ccccc1 C13H10ClNO2 0 Marvin 26.1 7 2026-09-18 +C11290 InChI InChI=1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17) C13H10ClNO2 0 Marvin 26.1 7 2026-09-18 +C11290 InChIKey GOCQZGNVXYJCIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11292 SMILE CSCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CC(C)C)N=C(C)O C19H33N3O4S -2 Marvin 26.1 7 2026-09-18 +C11292 InChI InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/p-2/t15-,16-,17-/m0/s1 C19H33N3O4S -2 Marvin 26.1 7 2026-09-18 +C11292 InChIKey RJWLAIMXRBDUMH-ULQDDVLXSA-L Marvin 26.1 7 2026-09-18 +C11293 SMILE CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C14H15Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C11293 InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 C14H15Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C11293 InChIKey DWRKFAJEBUWTQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11294 SMILE [Cl-].CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H39ClN4O6 0 Marvin 26.1 7 2026-09-18 +C11294 InChI InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1 C33H39ClN4O6 0 Marvin 26.1 7 2026-09-18 +C11294 InChIKey GURKHSYORGJETM-WAQYZQTGSA-N Marvin 26.1 7 2026-09-18 +C11295 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C35H53N6O7 -5 Marvin 26.1 7 2026-09-18 +C11295 InChI InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/p-5 C35H53N6O7 -5 Marvin 26.1 7 2026-09-18 +C11295 InChIKey UDNYENJTSAIONB-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +C11296 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C29H43N5O6 -4 Marvin 26.1 7 2026-09-18 +C11296 InChI InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/p-4 C29H43N5O6 -4 Marvin 26.1 7 2026-09-18 +C11296 InChIKey BYVOPVHMRPAMSI-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C11297 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C23H33N4O5 -3 Marvin 26.1 7 2026-09-18 +C11297 InChI InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/p-3 C23H33N4O5 -3 Marvin 26.1 7 2026-09-18 +C11297 InChIKey XKHMCCFBVQTJKS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11298 SMILE CCCCC(N=C[O-])C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccccc1)C(=O)OC C23H32N3O5 -3 Marvin 26.1 7 2026-09-18 +C11298 InChI InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/p-3 C23H32N3O5 -3 Marvin 26.1 7 2026-09-18 +C11298 InChIKey CMDJMPUKVKXWBI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11299 SMILE CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\C\N=C(\O)/C=C/[C@H]1C)n2 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 +C11299 InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 +C11299 InChIKey DAIKHDNSXMZDCU-FQTGFAPKSA-N Marvin 26.1 7 2026-09-18 +C11300 SMILE CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)c1ccccc1 C29H44O8 0 Marvin 26.1 7 2026-09-18 +C11300 InChI InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29-/m0/s1 C29H44O8 0 Marvin 26.1 7 2026-09-18 +C11300 InChIKey WPMGNXPRKGXGBO-LKUPTDPYSA-N Marvin 26.1 7 2026-09-18 +C11301 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-18 +C11301 InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-18 +C11301 InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-18 +C11302 SMILE CCCCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C18H30N3O6S -3 Marvin 26.1 7 2026-09-18 +C11302 InChI InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-3/t13-,14-/m0/s1 C18H30N3O6S -3 Marvin 26.1 7 2026-09-18 +C11302 InChIKey MJWCZWAVSJZQNL-KBPBESRZSA-K Marvin 26.1 7 2026-09-18 +C11303 SMILE CCCCCCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C20H34N3O6S -3 Marvin 26.1 7 2026-09-18 +C11303 InChI InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/p-3/t15-,16-/m0/s1 C20H34N3O6S -3 Marvin 26.1 7 2026-09-18 +C11303 InChIKey XAAOGZMKEJNHLW-HOTGVXAUSA-K Marvin 26.1 7 2026-09-18 +C11304 SMILE CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 +C11304 InChI InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 +C11304 InChIKey HXBAELAEMDXAJM-OTMUHFDOSA-J Marvin 26.1 7 2026-09-18 +C11305 SMILE [Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1 C19H15ClN4 0 Marvin 26.1 7 2026-09-18 +C11305 InChI InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 C19H15ClN4 0 Marvin 26.1 7 2026-09-18 +C11305 InChIKey PKDBCJSWQUOKDO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11306 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CC(C)C)N=C(C)O C20H35N3O4 -2 Marvin 26.1 7 2026-09-18 +C11306 InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/p-2/t16-,17-,18-/m0/s1 C20H35N3O4 -2 Marvin 26.1 7 2026-09-18 +C11306 InChIKey FMYKJLXRRQTBOR-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 +C11307 SMILE O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1 C21H40ClNO 0 Marvin 26.1 7 2026-09-18 +C11307 InChI InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1 C21H40ClNO 0 Marvin 26.1 7 2026-09-18 +C11307 InChIKey NFCRBQADEGXVDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11308 SMILE CC(C)C[C@H](N=C([O-])[C@@H](NC([O-])=[NH+][C@@H](Cc1ccccc1)C([O-])=O)C1CCNC(=[NH2+])N1)C([O-])=N[C@@H](Cc1ccccc1)C=O C31H39N7O6 -2 Marvin 26.1 7 2026-09-18 +C11308 InChI InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/p-2/t22-,23?,24-,25-,26-/m0/s1 C31H39N7O6 -2 Marvin 26.1 7 2026-09-18 +C11308 InChIKey MRXDGVXSWIXTQL-HYHFHBMOSA-L Marvin 26.1 7 2026-09-18 +C11309 SMILE CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C([O-])=O C29H36N3O6 -1 Marvin 26.1 7 2026-09-18 +C11309 InChI InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/p-1/t15-,16+,17+,18?,22-,27-,29?/m0/s1 C29H36N3O6 -1 Marvin 26.1 7 2026-09-18 +C11309 InChIKey HIYAVKIYRIFSCZ-CVXKHCKVSA-M Marvin 26.1 7 2026-09-18 +C11310 SMILE C[n+]1ccc(cc1)-c1ccccc1 C12H12N 1 Marvin 26.1 7 2026-09-18 +C11310 InChI InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 C12H12N 1 Marvin 26.1 7 2026-09-18 +C11310 InChIKey FMGYKKMPNATWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11311 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H74O11 0 Marvin 26.1 7 2026-09-18 +C11311 InChI InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 C45H74O11 0 Marvin 26.1 7 2026-09-18 +C11311 InChIKey MNULEGDCPYONBU-WMBHJXFZSA-N Marvin 26.1 7 2026-09-18 +C11312 SMILE CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H72O12 0 Marvin 26.1 7 2026-09-18 +C11312 InChI InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1 C45H72O12 0 Marvin 26.1 7 2026-09-18 +C11312 InChIKey QPRQJOHKNJIMGN-UXAQBZNTSA-N Marvin 26.1 7 2026-09-18 +C11313 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H74O10 0 Marvin 26.1 7 2026-09-18 +C11313 InChI InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1 C45H74O10 0 Marvin 26.1 7 2026-09-18 +C11313 InChIKey CMMLZMMKTYEOKV-JEKNLLRFSA-N Marvin 26.1 7 2026-09-18 +C11314 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)C[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C44H72O11 0 Marvin 26.1 7 2026-09-18 +C11314 InChI InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m1/s1 C44H72O11 0 Marvin 26.1 7 2026-09-18 +C11314 InChIKey LVWVMRBMGDJZLM-WXPRFNGZSA-N Marvin 26.1 7 2026-09-18 +C11315 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C([O-])=NCC([O-])=O)C([O-])=O C18H19N6O7S -3 Marvin 26.1 7 2026-09-18 +C11315 InChI InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-3/t12-,13-/m0/s1 C18H19N6O7S -3 Marvin 26.1 7 2026-09-18 +C11315 InChIKey POHHFIIXXRDDJW-STQMWFEESA-K Marvin 26.1 7 2026-09-18 +C11316 SMILE c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20As 1 Marvin 26.1 7 2026-09-18 +C11316 InChI InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20As 1 Marvin 26.1 7 2026-09-18 +C11316 InChIKey PJMJFVQKDBRMIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11318 SMILE C[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=NCC(=O)N(C)[C@@H](Cc1ccccc1)C([O-])=NCCO C26H33N5O6 -2 Marvin 26.1 7 2026-09-18 +C11318 InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/p-2/t17-,21+,22+/m1/s1 C26H33N5O6 -2 Marvin 26.1 7 2026-09-18 +C11318 InChIKey HPZJMUBDEAMBFI-WTNAPCKOSA-L Marvin 26.1 7 2026-09-18 +C11319 SMILE [O-]C(=O)c1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O C7H2N2O7 -2 Marvin 26.1 7 2026-09-18 +C11319 InChI InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)/p-2 C7H2N2O7 -2 Marvin 26.1 7 2026-09-18 +C11319 InChIKey LWFUFLREGJMOIZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11320 SMILE [Cl-].[NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C11320 InChI InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1 C5H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C11320 InChIKey GGTYBZJRPHEQDG-PGMHMLKASA-N Marvin 26.1 7 2026-09-18 +C11321 SMILE C[C@H](CCC([O-])=NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C32H57N2O7S -1 Marvin 26.1 7 2026-09-18 +C11321 InChI InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p-1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 C32H57N2O7S -1 Marvin 26.1 7 2026-09-18 +C11321 InChIKey UMCMPZBLKLEWAF-BCTGSCMUSA-M Marvin 26.1 7 2026-09-18 +C11322 SMILE FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1 C8HCl4F3N2 0 Marvin 26.1 7 2026-09-18 +C11322 InChI InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17) C8HCl4F3N2 0 Marvin 26.1 7 2026-09-18 +C11322 InChIKey QLKDMIUEWFNEPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11323 SMILE Oc1cc(cc2cc(cc(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C10H6O8S2 -2 Marvin 26.1 7 2026-09-18 +C11323 InChI InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/p-2 C10H6O8S2 -2 Marvin 26.1 7 2026-09-18 +C11323 InChIKey HLVXFWDLRHCZEI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11324 SMILE CC(C)=CCc1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C20H16O4 -2 Marvin 26.1 7 2026-09-18 +C11324 InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3/p-2 C20H16O4 -2 Marvin 26.1 7 2026-09-18 +C11324 InChIKey SIXNWJHCSFYZBN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11325 SMILE CC(C)=CCc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C20H17O4 -1 Marvin 26.1 7 2026-09-18 +C11325 InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3/p-1 C20H17O4 -1 Marvin 26.1 7 2026-09-18 +C11325 InChIKey WVBTWALEDCJRKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11326 SMILE [O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 C16H12NO3S -1 Marvin 26.1 7 2026-09-18 +C11326 InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C16H12NO3S -1 Marvin 26.1 7 2026-09-18 +C11326 InChIKey FWEOQOXTVHGIFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11327 SMILE [O-]S(=O)(=O)COc1ccccn1 C6H6NO4S -1 Marvin 26.1 7 2026-09-18 +C11327 InChI InChI=1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)/p-1 C6H6NO4S -1 Marvin 26.1 7 2026-09-18 +C11327 InChIKey ABQCCSJVPWLMPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11328 SMILE CCCCC(N=C([O-])C(CC(C)C)N=C([O-])[C@@H]([NH3+])CC(C)C)C([O-])=O C18H33N3O4 -2 Marvin 26.1 7 2026-09-18 +C11328 InChI InChI=1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/p-2/t13-,14?,15?/m0/s1 C18H33N3O4 -2 Marvin 26.1 7 2026-09-18 +C11328 InChIKey YBCFQECBCPDLII-NFOMZHRRSA-L Marvin 26.1 7 2026-09-18 +C11329 SMILE COC(=O)[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C(C)[O-] C12H18N3O5 -3 Marvin 26.1 7 2026-09-18 +C11329 InChI InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/p-3/t6-,7-,8-/m0/s1 C12H18N3O5 -3 Marvin 26.1 7 2026-09-18 +C11329 InChIKey FKSWBCPVKXRWMC-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 +C11330 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=O C23H32N3O6 -3 Marvin 26.1 7 2026-09-18 +C11330 InChI InChI=1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/p-3 C23H32N3O6 -3 Marvin 26.1 7 2026-09-18 +C11330 InChIKey UOLJNXIDIXAGKF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11331 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C21H31N3O5 -2 Marvin 26.1 7 2026-09-18 +C11331 InChI InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/p-2/t16-,17-,18-/m0/s1 C21H31N3O5 -2 Marvin 26.1 7 2026-09-18 +C11331 InChIKey UCNNZELZXFXXJQ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 +C11332 SMILE CC(C)CC([NH3+])C([O-])=NC(CC(C)C)C([O-])=O C12H23N2O3 -1 Marvin 26.1 7 2026-09-18 +C11332 InChI InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/p-1 C12H23N2O3 -1 Marvin 26.1 7 2026-09-18 +C11332 InChIKey LCPYQJIKPJDLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11333 SMILE CC(C)CC(N=C([O-])C(CC(C)C)N=C(C)O)C([O-])=O C14H24N2O4 -2 Marvin 26.1 7 2026-09-18 +C11333 InChI InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/p-2 C14H24N2O4 -2 Marvin 26.1 7 2026-09-18 +C11333 InChIKey SQGBTKIDTKOYMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11334 SMILE [O-]S([O-])(=O)=O.C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C19H42N5O11S 3 Marvin 26.1 7 2026-09-18 +C11335 SMILE [Cl-].C[N+](C)(C)C C4H12ClN 0 Marvin 26.1 7 2026-09-18 +C11335 InChI InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1 C4H12ClN 0 Marvin 26.1 7 2026-09-18 +C11335 InChIKey OKIZCWYLBDKLSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11336 SMILE O.[Hg+].[CH2]C(CN=C(O)c1ccccc1OCC([O-])=O)OC C13H17HgNO6 0 Marvin 26.1 7 2026-09-18 +C11336 InChI InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1 C13H17HgNO6 0 Marvin 26.1 7 2026-09-18 +C11336 InChIKey HQRSUIDICNOLPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11337 SMILE [Cl-].C1CN2CC([NH+]=C2S1)c1ccccc1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 +C11337 InChI InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 +C11337 InChIKey LAZPBGZRMVRFKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11338 SMILE CC(=O)O[C@H]1CC2CCC1(C)C2(C)C C12H20O2 0 Marvin 26.1 7 2026-09-18 +C11338 InChI InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1 C12H20O2 0 Marvin 26.1 7 2026-09-18 +C11338 InChIKey KGEKLUUHTZCSIP-YZRBJQDESA-N Marvin 26.1 7 2026-09-18 +C11339 SMILE CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(N=C(O)c2cccc([NH+]=C[O-])c2O)C(C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +C11339 InChI InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +C11339 InChIKey UIFFUZWRFRDZJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11340 SMILE O.O.O.[K+].[K+].[Sb+3].[Sb+3].OC(C(O)C([O-])=O)C([O-])=O.OC(C(O)C([O-])=O)C([O-])=O C8H14K2O15Sb2 4 Marvin 26.1 7 2026-09-18 +C11340 InChI InChI=1S/2C4H6O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;3*1H2;;/q;;2*+1;;;;2*+3/p-4 C8H14K2O15Sb2 4 Marvin 26.1 7 2026-09-18 +C11340 InChIKey IPIBSWVIGQWFFG-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C11341 SMILE CC([O-])=NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 C21H18NO3 -1 Marvin 26.1 7 2026-09-18 +C11341 InChI InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/p-1 C21H18NO3 -1 Marvin 26.1 7 2026-09-18 +C11341 InChIKey BBXRRTJNJCPGBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11342 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc3OCOc3cc12 C13H10NO5 -1 Marvin 26.1 7 2026-09-18 +C11342 InChI InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1 C13H10NO5 -1 Marvin 26.1 7 2026-09-18 +C11342 InChIKey KYGZCKSPAKDVKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11343 SMILE OC(=N[O-])c1ccccc1O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C11343 InChI InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C11343 InChIKey HBROZNQEVUILML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11344 SMILE COC(C)(C)C C5H12O 0 Marvin 26.1 7 2026-09-18 +C11344 InChI InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 C5H12O 0 Marvin 26.1 7 2026-09-18 +C11344 InChIKey BZLVMXJERCGZMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11345 SMILE [NH3+]C(Cc1nc[nH]n1)C([O-])=O C5H8N4O2 0 Marvin 26.1 7 2026-09-18 +C11345 InChI InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9) C5H8N4O2 0 Marvin 26.1 7 2026-09-18 +C11345 InChIKey CAPORZWUTKSILW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11346 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-18 +C11346 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 +C11346 InChIKey CZGFLAQOJPXVRV-FLVROIOLSA-M Marvin 26.1 7 2026-09-18 +C11347 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +C11347 InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +C11347 InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C11348 SMILE C[C@H](O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +C11348 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C8H10O 0 Marvin 26.1 7 2026-09-18 +C11348 InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C11350 SMILE C[C@H]1CC=C(C)[C@H](\C=C\C(C)=O)C1(C)C C14H22O 0 Marvin 26.1 7 2026-09-18 +C11350 InChI InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1 C14H22O 0 Marvin 26.1 7 2026-09-18 +C11350 InChIKey JZQOJFLIJNRDHK-SXDPYWSBSA-N Marvin 26.1 7 2026-09-18 +C11351 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1OP([O-])([O-])=O C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 +C11351 InChI InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1 C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 +C11351 InChIKey YFFQDNQRUIYSNO-FUHDGFEASA-N Marvin 26.1 7 2026-09-18 +C11352 SMILE ClC1C=CC=CC1Cl C6H6Cl2 0 Marvin 26.1 7 2026-09-18 +C11352 InChI InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H C6H6Cl2 0 Marvin 26.1 7 2026-09-18 +C11352 InChIKey JUIXSAKXHQVSIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11353 SMILE O\C(C([O-])=O)=C(\Cl)C=C C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 +C11353 InChI InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/p-1/b4-3+ C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 +C11353 InChIKey XZOBUTBZRFDQBU-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +C11354 SMILE C\C=C/C=C(/O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 +C11354 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4+ C6H7O3 -1 Marvin 26.1 7 2026-09-18 +C11354 InChIKey VPGPQVKJUYKKNN-AWYLAFAOSA-M Marvin 26.1 7 2026-09-18 +C11355 SMILE [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +C11355 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +C11355 InChIKey OIUJHGOLFKDBSU-HTQZYQBOSA-M Marvin 26.1 7 2026-09-18 +C11356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C11356 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C11356 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-18 +C11357 SMILE C1CC[C@H]([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C11357 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C11357 InChIKey MTXSIJUGVMTTMU-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +C11358 SMILE O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1 C13H26N2O 2 Marvin 26.1 7 2026-09-18 +C11358 InChI InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m1/s1 C13H26N2O 2 Marvin 26.1 7 2026-09-18 +C11358 InChIKey JFMCQBGTUJUOAB-VXGBXAGGSA-P Marvin 26.1 7 2026-09-18 +C11359 SMILE C[NH+]1CCC[C@H]1CC(C)=O C8H16NO 1 Marvin 26.1 7 2026-09-18 +C11359 InChI InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 +C11359 InChIKey ADKXZIOQKHHDNQ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +C11360 SMILE C1C[NH2+][C@H](C1)c1cccnc1 C9H13N2 1 Marvin 26.1 7 2026-09-18 +C11360 InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1 C9H13N2 1 Marvin 26.1 7 2026-09-18 +C11360 InChIKey MYKUKUCHPMASKF-SECBINFHSA-O Marvin 26.1 7 2026-09-18 +C11361 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(N=C(C)[O-])C([O-])=O)[C@@H](O)CCCC([O-])=O C25H36NO6S -3 Marvin 26.1 7 2026-09-18 +C11361 InChI InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/p-3/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1 C25H36NO6S -3 Marvin 26.1 7 2026-09-18 +C11361 InChIKey BGGYAYMMFYBWEX-PJEAHERNSA-K Marvin 26.1 7 2026-09-18 +C11362 SMILE CC(C)C[C@H]([NH+]=C([O-])N1CCCCCC1)C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C35H41N6O5 -3 Marvin 26.1 7 2026-09-18 +C11362 InChI InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/p-3/t29-,30+,31+/m0/s1 C35H41N6O5 -3 Marvin 26.1 7 2026-09-18 +C11362 InChIKey ZBJNAHVLKNFOPP-OJDZSJEKSA-K Marvin 26.1 7 2026-09-18 +C11363 SMILE Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)c(c1)S([O-])(=O)=O C20H8Br4O10S2 -2 Marvin 26.1 7 2026-09-18 +C11363 InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2 C20H8Br4O10S2 -2 Marvin 26.1 7 2026-09-18 +C11363 InChIKey OHTXTCNTQJFRIG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11365 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H40N4O7 0 Marvin 26.1 7 2026-09-18 +C11365 InChI InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/t33-/m0/s1 C33H40N4O7 0 Marvin 26.1 7 2026-09-18 +C11365 InChIKey DCYPPLWVDXGNOW-XIFFEERXSA-N Marvin 26.1 7 2026-09-18 +C11366 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(O)cc12 C22H21N2O6 -1 Marvin 26.1 7 2026-09-18 +C11366 InChI InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1 C22H21N2O6 -1 Marvin 26.1 7 2026-09-18 +C11366 InChIKey IRKZFHZUIBLGKU-QFIPXVFZSA-M Marvin 26.1 7 2026-09-18 +C11367 SMILE CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)[C@@H]1CCCCCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 +C11367 InChI InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b13-12+/t19-,20+,21+,22-,23-,25?/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 +C11367 InChIKey HXBAELAEMDXAJM-YBEJBUJJSA-J Marvin 26.1 7 2026-09-18 +C11368 SMILE CC1CN(CC[NH2+]1)c1cc2N(C=C(C([O-])=O)C(=O)c2c(C)c1F)C1CC1 C19H22FN3O3 0 Marvin 26.1 7 2026-09-18 +C11368 InChI InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) C19H22FN3O3 0 Marvin 26.1 7 2026-09-18 +C11368 InChIKey AIJTTZAVMXIJGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11369 SMILE Cc1ccc(N(CC([O-])=O)CC([O-])=O)c(OCCOc2cc(ccc2N(CC([O-])=O)CC([O-])=O)C2=C3C=C(Cl)C(=O)C=C3Oc3cc([O-])c(Cl)cc23)c1 C36H25Cl2N2O13 -5 Marvin 26.1 7 2026-09-18 +C11369 InChI InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-5 C36H25Cl2N2O13 -5 Marvin 26.1 7 2026-09-18 +C11369 InChIKey OZLGRUXZXMRXGP-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +C11370 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCCN1C(=O)C=CC1=O)C([O-])=NCC([O-])=O)C([O-])=O C16H19N4O8S -3 Marvin 26.1 7 2026-09-18 +C11370 InChI InChI=1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p-3/t9-,10-/m0/s1 C16H19N4O8S -3 Marvin 26.1 7 2026-09-18 +C11370 InChIKey VQDKPBCISILESC-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 +C11371 SMILE CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C([O-])=O C20H21O3 -1 Marvin 26.1 7 2026-09-18 +C11371 InChI InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/p-1 C20H21O3 -1 Marvin 26.1 7 2026-09-18 +C11371 InChIKey XJGBDJOMWKAZJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11372 SMILE CN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C21H20N4O6S -2 Marvin 26.1 7 2026-09-18 +C11372 InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/t15-/m0/s1 C21H20N4O6S -2 Marvin 26.1 7 2026-09-18 +C11372 InChIKey IVTVGDXNLFLDRM-HNNXBMFYSA-L Marvin 26.1 7 2026-09-18 +C11373 SMILE [O-]C(=O)CN1C[C@H](SC[C@H]([NH2+][C@@H](CCc2ccccc2)C([O-])=O)C1=O)c1cccs1 C21H23N2O5S2 -1 Marvin 26.1 7 2026-09-18 +C11373 InChI 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InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C11413 InChIKey KRCZYMFUWVJCLI-GUBZILKMSA-N Marvin 26.1 7 2026-09-18 +C11414 SMILE C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +C11414 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C11414 InChIKey DNWZWUWUDAGNJB-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +C11415 SMILE C[C@H]1CC[C@@H](CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 +C11415 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C11415 InChIKey AZOCECCLWFDTAP-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +C11416 SMILE C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +C11416 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C11416 InChIKey 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26.1 7 2026-09-18 +C11420 InChI InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m0/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C11420 InChIKey QJXGZJIBSSFJPK-GKAPJAKFSA-M Marvin 26.1 7 2026-09-18 +C11421 SMILE CC(=O)CC[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(C)=C C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11421 InChI InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11421 InChIKey VMTHAXKUEKKCEY-PNPVFPMQSA-I Marvin 26.1 7 2026-09-18 +C11422 SMILE c1ccc2c(c1)ccc1ccccc21 C14H10 0 Marvin 26.1 7 2026-09-18 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InChI InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1 C14H10O 0 Marvin 26.1 7 2026-09-18 +C11431 InChIKey ALTXUIJFJAHUPS-KGLIPLIRSA-N Marvin 26.1 7 2026-09-18 +C11432 SMILE Oc1cccc2c1ccc1ccccc21 C14H10O 0 Marvin 26.1 7 2026-09-18 +C11432 InChI InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H C14H10O 0 Marvin 26.1 7 2026-09-18 +C11432 InChIKey GTBXZWADMKOZQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11433 SMILE COc1cccc2c1ccc1ccccc21 C15H12O 0 Marvin 26.1 7 2026-09-18 +C11433 InChI InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3 C15H12O 0 Marvin 26.1 7 2026-09-18 +C11433 InChIKey ONMKCYMMGBIVPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11434 SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-18 +C11434 InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-18 +C11434 InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +C11435 SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C11435 InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C11435 InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-18 +C11436 SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 +C11436 InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 +C11436 InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-18 +C11437 SMILE CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +C11437 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +C11437 InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-18 +C11438 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 +C11438 InChI InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35?,36?,38?,41?,43+/m0/s1 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 +C11438 InChIKey DGGZCXUXASNDAC-VXNBTGQKSA-P Marvin 26.1 7 2026-09-18 +C11439 SMILE CSCCC(NC=O)C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C12H16N4O6S -1 Marvin 26.1 7 2026-09-18 +C11440 SMILE CSCCC([NH3+])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C11H17N4O5S 0 Marvin 26.1 7 2026-09-18 +C11441 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O12 2 Marvin 26.1 7 2026-09-18 +C11441 InChI InChI=1S/C43H42ClN3O12/c1-22-39(51)46-35-27(18-26(53-6)19-31(35)55-22)40(52)57-32-21-54-34(48)20-29(45)24-13-15-30(28(44)17-24)56-33-11-7-9-23(32)12-14-25-10-8-16-43(25,33)59-41-37(50)36(49)38(47(4)5)42(2,3)58-41/h8-10,13,15-19,29,32-33,36-38,41,49-50H,1,20-21,45H2,2-6H3,(H,46,51)/p+2/b23-9+/t29-,32-,33+,36?,37?,38?,41?,43+/m0/s1 C43H44ClN3O12 2 Marvin 26.1 7 2026-09-18 +C11441 InChIKey WNILXTVROMRWPH-YJESNTBUSA-P Marvin 26.1 7 2026-09-18 +C11442 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H46ClN3O13 2 Marvin 26.1 7 2026-09-18 +C11442 InChI InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+2/t28-,31-,34?,35?,37?,38+,41?,43+/m0/s1 C43H46ClN3O13 2 Marvin 26.1 7 2026-09-18 +C11442 InChIKey SAWXMTQYIIZWNU-SLEFKVGVSA-P Marvin 26.1 7 2026-09-18 +C11443 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H46ClN3O12 2 Marvin 26.1 7 2026-09-18 +C11443 InChI InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/p+2/t29-,32-,35?,36?,37?,38+,41?,43+/m0/s1 C43H46ClN3O12 2 Marvin 26.1 7 2026-09-18 +C11443 InChIKey BOJUNPZGRNCNTI-JJYLQHECSA-P Marvin 26.1 7 2026-09-18 +C11445 SMILE C1OC1\C1=C\C#CC2OC22C=CC=C2C#C1 C14H8O2 0 Marvin 26.1 7 2026-09-18 +C11445 InChI InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+ C14H8O2 0 Marvin 26.1 7 2026-09-18 +C11445 InChIKey UHODKFMUYXVQJH-XCVCLJGOSA-N Marvin 26.1 7 2026-09-18 +C11446 SMILE OC[C@H](O)C1=C/C#C[C@@H]2O[C@@]22C=CC=C2C#C\1 C14H10O3 0 Marvin 26.1 7 2026-09-18 +C11446 InChI InChI=1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1 C14H10O3 0 Marvin 26.1 7 2026-09-18 +C11446 InChIKey VMDQGDOIIPCVIS-QNPGQJGNSA-N Marvin 26.1 7 2026-09-18 +C11447 SMILE C[NH+](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)OC1(C)C C19H31N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11447 InChI InChI=1S/C19H33N3O14P2/c1-9-7-22(18(27)20-16(9)26)12-6-10(23)11(33-12)8-32-37(28,29)36-38(30,31)35-17-14(25)13(24)15(21(4)5)19(2,3)34-17/h7,10-15,17,23-25H,6,8H2,1-5H3,(H,28,29)(H,30,31)(H,20,26,27)/p-2/t10-,11+,12+,13-,14+,15-,17+/m0/s1 C19H31N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11447 InChIKey DDUMLXJZKNWOPY-PBMWHTRASA-L Marvin 26.1 7 2026-09-18 +C11448 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H38N8O20P3S -5 Marvin 26.1 7 2026-09-18 +C11448 InChI InChI=1S/C32H43N8O20P3S/c1-15-28(44)39-21-17(9-16(54-4)10-18(21)57-15)31(46)64-8-7-34-20(41)5-6-35-29(45)25(43)32(2,3)12-56-63(52,53)60-62(50,51)55-11-19-24(59-61(47,48)49)23(42)30(58-19)40-14-38-22-26(33)36-13-37-27(22)40/h9-10,13-14,19,23-25,30,42-43H,1,5-8,11-12H2,2-4H3,(H,34,41)(H,35,45)(H,39,44)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,23-,24-,25+,30-/m1/s1 C32H38N8O20P3S -5 Marvin 26.1 7 2026-09-18 +C11448 InChIKey TWUWGOHYNMKFRS-QLBVCIFUSA-I Marvin 26.1 7 2026-09-18 +C11449 SMILE [NH3+][C@@H](CC(=O)S[*])c1cc(O)c(O)c(Cl)c1 C9H10ClNO3S 1 Marvin 26.1 7 2026-09-18 +C11453 SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 +C11453 InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 +C11453 InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +C11455 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 +C11455 InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +C11455 InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 +C11456 SMILE CC(C([O-])=O)C1=CC=C[C@H](O)[C@@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C11456 InChI InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/p-1/t5?,7-,8+/m0/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C11456 InChIKey VVVNXNZZTJUXDV-AKHXFSBVSA-M Marvin 26.1 7 2026-09-18 +C11457 SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +C11457 InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +C11457 InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11458 SMILE C\C=C\C(=O)C[N+](C)(C)C C8H16NO 1 Marvin 26.1 7 2026-09-18 +C11458 InChI InChI=1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+ C8H16NO 1 Marvin 26.1 7 2026-09-18 +C11458 InChIKey LPHLEOXDGOXACA-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +C11459 SMILE CCCC(=O)C[N+](C)(C)C C8H18NO 1 Marvin 26.1 7 2026-09-18 +C11459 InChI InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +C11459 InChIKey NFIMAPQYTHEQEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11460 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11460 InChI InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,15+/m0/s1 C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11460 InChIKey BZFIQNRMGGOSLJ-XGBCXMNYSA-K Marvin 26.1 7 2026-09-18 +C11461 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@@H]([NH3+])[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H27N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11461 InChI InChI=1S/C17H29N3O14P2/c1-7-5-20(16(25)19-14(7)24)10-4-8(21)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(23)11(22)13(18)17(2,3)32-15/h5,8-13,15,21-23H,4,6,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t8-,9+,10+,11-,12+,13-,15+/m0/s1 C17H27N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11461 InChIKey AWPOZYVMSZJRAL-JPIQNSJLSA-L Marvin 26.1 7 2026-09-18 +C11462 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C19H23N6O10P 0 Marvin 26.1 7 2026-09-18 +C11462 InChI InChI=1S/C19H23N6O10P/c20-9(3-8-1-2-10(26)11(27)4-8)19(30)35-36(31,32)33-5-12-14(28)15(29)18(34-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-2,4,6-7,9,12,14-15,18,26-29H,3,5,20H2,(H,31,32)(H2,21,22,23)/t9-,12+,14+,15+,18+/m0/s1 C19H23N6O10P 0 Marvin 26.1 7 2026-09-18 +C11462 InChIKey AFIFLOMGXNKHJX-YBGGAFRISA-N Marvin 26.1 7 2026-09-18 +C11465 SMILE Nc1c(O)cc(O)cc1C([O-])=O C7H6NO4 -1 Marvin 26.1 7 2026-09-18 +C11465 InChI InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/p-1 C7H6NO4 -1 Marvin 26.1 7 2026-09-18 +C11465 InChIKey FNJVIEZDTMREOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11466 SMILE COc1cc(O)c(N)c(c1)C([O-])=O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C11466 InChI InChI=1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +C11466 InChIKey NTAPPSMRVZNEPP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11467 SMILE COc1cc(O)c(NC(=O)C(C)=O)c(c1)C([O-])=O C11H10NO6 -1 Marvin 26.1 7 2026-09-18 +C11467 InChI InChI=1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)/p-1 C11H10NO6 -1 Marvin 26.1 7 2026-09-18 +C11467 InChIKey WSFRCMOAOXFXOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11468 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C([O-])=O C11H8NO5 -1 Marvin 26.1 7 2026-09-18 +C11468 InChI InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)/p-1 C11H8NO5 -1 Marvin 26.1 7 2026-09-18 +C11468 InChIKey INZXOXPPCUXFBP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11469 SMILE CC[NH2+]C1COC(CC1OC)OC1C(O)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(C)OC1O[C@H]1C#C\C=C/C#C[C@]2(O)CC(=O)C(N=C([O-])OC)=C1\C2=C/CSSSC C55H74IN3O21S4 0 Marvin 26.1 7 2026-09-18 +C11469 InChI InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26?,27?,28?,30?,31?,33-,34?,35?,36?,40?,42?,43?,44?,47?,48?,50?,52?,53?,55-/m0/s1 C55H74IN3O21S4 0 Marvin 26.1 7 2026-09-18 +C11469 InChIKey HXCHCVDVKSCDHU-QASIUONNSA-N Marvin 26.1 7 2026-09-18 +C11471 SMILE COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\C=C/C#CC3Nc1c2cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12)C([O-])=O C30H18NO9 -1 Marvin 26.1 7 2026-09-18 +C11471 InChI InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/p-1/b4-3-/t12-,13-,18?,29-,30+/m0/s1 C30H18NO9 -1 Marvin 26.1 7 2026-09-18 +C11471 InChIKey AFMYMMXSQGUCBK-CWSCUYGGSA-M Marvin 26.1 7 2026-09-18 +C11472 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +C11472 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +C11472 InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-18 +C11473 SMILE 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Cc1cccc(C)c1NC(=O)c1ccc(N)cc1 C15H16N2O 0 Marvin 26.1 7 2026-09-18 +C11485 InChI InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18) C15H16N2O 0 Marvin 26.1 7 2026-09-18 +C11485 InChIKey HZIWGOAXOBPQGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11486 SMILE CC([O-])=[NH+]c1ccc(cc1)C(=O)Nc1c(C)cccc1C C17H18N2O2 0 Marvin 26.1 7 2026-09-18 +C11486 InChI InChI=1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21) C17H18N2O2 0 Marvin 26.1 7 2026-09-18 +C11486 InChIKey WWMCCCSLQVOFKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11487 SMILE CCN=C(O)Cc1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +C11487 InChI InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) C10H13NO 0 Marvin 26.1 7 2026-09-18 +C11487 InChIKey QDHFDXDMKYJPSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11488 SMILE CN(CO)C=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +C11488 InChI InChI=1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3 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InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-18 +C11503 InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11504 SMILE CC1=C(O)C(=O)c2ccccc2[NH2+]1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 +C11504 InChI InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p+1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 +C11504 InChIKey FSCXZVPPDJYLDD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11505 SMILE CC=C C3H6 0 Marvin 26.1 7 2026-09-18 +C11505 InChI InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 C3H6 0 Marvin 26.1 7 2026-09-18 +C11505 InChIKey QQONPFPTGQHPMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11506 SMILE C[C@@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 +C11506 InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 C3H6O 0 Marvin 26.1 7 2026-09-18 +C11506 InChIKey GOOHAUXETOMSMM-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +C11507 SMILE C[C@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 +C11507 InChI 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C[C@H](CC[C@@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 +C11513 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +C11513 InChIKey IXHACUTUTOCSJE-CUIMAKJMSA-N Marvin 26.1 7 2026-09-18 +C11514 SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +C11514 InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 +C11514 InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +C11515 SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +C11515 InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 +C11515 InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +C11516 SMILE OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +C11516 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +C11516 InChIKey RJDBNSZFZDWPFL-WEDYNZIRSA-K Marvin 26.1 7 2026-09-18 +C11519 SMILE [O-]C=NC1CCCCC1 C7H12NO -1 Marvin 26.1 7 2026-09-18 +C11519 InChI InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/p-1 C7H12NO -1 Marvin 26.1 7 2026-09-18 +C11519 InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11520 SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-18 +C11520 InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-18 +C11520 InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11521 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 +C11521 InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 +C11521 InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-18 +C11522 SMILE CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-18 +C11522 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23?,24?,25?,26?,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +C11522 InChIKey RSMKYRDCCSNYFM-TXTDMRFKSA-N Marvin 26.1 7 2026-09-18 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UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-18 +C11527 SMILE OC(C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C11527 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +C11527 InChIKey YHXHKYRQLYQUIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11529 SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 +C11531 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H19O10 0 Marvin 26.1 7 2026-09-18 +C11535 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 +C11535 InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 +C11535 InChIKey QYNRIDLOTGRNML-IGQSMMPPSA-N Marvin 26.1 7 2026-09-18 +C11536 SMILE [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +C11536 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +C11536 InChIKey CABHHUMGNFUZCZ-REOHCLBHSA-J Marvin 26.1 7 2026-09-18 +C11537 SMILE O[C@@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +C11537 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +C11537 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +C11538 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 +C11538 InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 +C11538 InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +C11539 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C11539 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C11539 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-18 +C11540 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]\C(=C/c5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)c(CCC([O-])=O)c5CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C11540 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24,45,48H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b28-15-,29-17?;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C11540 InChIKey QWSNRDBHMWWFBT-BLVHLTGVSA-H Marvin 26.1 7 2026-09-18 +C11541 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)N=C(\C=C6/N=C(C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H48CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C11541 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26,49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-17?,30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1 C45H48CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C11541 InChIKey QBMSBXKEDANNJW-SFMCHCFXSA-H Marvin 26.1 7 2026-09-18 +C11542 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 +C11542 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 +C11542 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-18 +C11543 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 +C11543 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 +C11543 InChIKey FZRXVWLUOHYRDR-RDKWKEIWSA-G Marvin 26.1 7 2026-09-18 +C11544 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 +C11544 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 +C11544 InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-18 +C11545 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 +C11545 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 +C11545 InChIKey VRQQVVAJGCEBJL-WTEINHRPSA-H Marvin 26.1 7 2026-09-18 +C11546 SMILE OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 +C11546 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 +C11546 InChIKey AQTKXCPRNZDOJU-SYHAXYEDSA-N Marvin 26.1 7 2026-09-18 +C11547 SMILE OC(CCCCCCC[*])CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[*])[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)CC(CCCCCCC[*])OC([*])=O)[C@H]2NC(=O)CC(CCCCCCC[*])OC([*])=O)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC[*] C54H87N2O25P2 -4 Marvin 26.1 7 2026-09-18 +C11548 SMILE OC(CCCCCCC[*])CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[*])[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)CC(O)CCCCCCC[*])[C@H]2NC(=O)CC(O)CCCCCCC[*])[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC[*] C52H89N2O23P2 -4 Marvin 26.1 7 2026-09-18 +C11554 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +C11555 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C11555 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +C11555 InChIKey MRVYFOANPDTYBY-YORTWTKJSA-F Marvin 26.1 7 2026-09-18 +C11556 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +C11557 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +C11560 SMILE Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc23)n1 C20H21N3O 0 Marvin 26.1 7 2026-09-18 +C11560 InChI InChI=1S/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3 C20H21N3O 0 Marvin 26.1 7 2026-09-18 +C11560 InChIKey OMHHJCAKLOMROZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11561 SMILE Cc1cc(OCC([O-])=[NH+]c2ccc3nn(nc3c2)-c2ccccc2)cc(C)c1Cl C22H19ClN4O2 0 Marvin 26.1 7 2026-09-18 +C11561 InChI InChI=1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28) C22H19ClN4O2 0 Marvin 26.1 7 2026-09-18 +C11561 InChIKey SPTYBDFZJXCPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11562 SMILE Cc1ccc2c(C)nc(NC(=[NH2+])N=C([O-])Cc3ccc(Cl)cc3)nc2c1 C19H18ClN5O 0 Marvin 26.1 7 2026-09-18 +C11562 InChI InChI=1S/C19H18ClN5O/c1-11-3-8-15-12(2)22-19(23-16(15)9-11)25-18(21)24-17(26)10-13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26) C19H18ClN5O 0 Marvin 26.1 7 2026-09-18 +C11562 InChIKey INZNPXHWACTNAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11563 SMILE COc1cc2cnc3n(nc(Cc4ccccc4)c3c2cc1OC)-c1ccccc1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +C11563 InChI InChI=1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +C11563 InChIKey PEWFNMCLKSQIOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11564 SMILE Cc1ccc(OCC([O-])=[NH+]c2ccc(O)c(c2)-c2nc3ccccc3o2)cc1 C22H18N2O4 0 Marvin 26.1 7 2026-09-18 +C11564 InChI InChI=1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26) C22H18N2O4 0 Marvin 26.1 7 2026-09-18 +C11564 InChIKey HPLQXQMAOFYMSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11565 SMILE C=CCn1c2ccccc2n2cc(nc12)-c1ccccc1 C18H15N3 0 Marvin 26.1 7 2026-09-18 +C11565 InChI InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2 C18H15N3 0 Marvin 26.1 7 2026-09-18 +C11565 InChIKey SSXFTSIOKPEQLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11566 SMILE COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C11566 InChI InChI=1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +C11566 InChIKey XARXXOJWHQUSIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11567 SMILE Nc1nc(SCCc2ccccc2)nc2sc3CCCCc3c12 C18H19N3S2 0 Marvin 26.1 7 2026-09-18 +C11567 InChI InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21) C18H19N3S2 0 Marvin 26.1 7 2026-09-18 +C11567 InChIKey SGJOGZCAZRQAMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11568 SMILE CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12 C22H17N3O2 0 Marvin 26.1 7 2026-09-18 +C11568 InChI InChI=1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3 C22H17N3O2 0 Marvin 26.1 7 2026-09-18 +C11568 InChIKey AKCPGFVZRKPWCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11569 SMILE Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1 C20H15N3O2 0 Marvin 26.1 7 2026-09-18 +C11569 InChI InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H C20H15N3O2 0 Marvin 26.1 7 2026-09-18 +C11569 InChIKey ZSVXKCSZMLMPBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11570 SMILE Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl C13H9ClN2OS 0 Marvin 26.1 7 2026-09-18 +C11570 InChI InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3 C13H9ClN2OS 0 Marvin 26.1 7 2026-09-18 +C11570 InChIKey YYYQPKTVZBOSKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11571 SMILE Cc1ccc(cc1)-c1cn2c3CCCCc3sc2n1 C16H16N2S 0 Marvin 26.1 7 2026-09-18 +C11571 InChI InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3 C16H16N2S 0 Marvin 26.1 7 2026-09-18 +C11571 InChIKey IMUKUMUNZJILCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11572 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC([*])=O)C(=O)N[*] C21H32N5O13 0 Marvin 26.1 7 2026-09-18 +C11573 SMILE CC(C)=CCc1c([O-])c(CC=C(C)C)c2OC(=CC(=O)c2c1[O-])c1ccccc1 C25H24O4 -2 Marvin 26.1 7 2026-09-18 +C11573 InChI InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3/p-2 C25H24O4 -2 Marvin 26.1 7 2026-09-18 +C11573 InChIKey RGGJEENSFLRVRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11574 SMILE CC(C)=CCC\C(C)=C\Cc1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C25H24O4 -2 Marvin 26.1 7 2026-09-18 +C11574 InChI InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/p-2/b17-12+ C25H24O4 -2 Marvin 26.1 7 2026-09-18 +C11574 InChIKey ZGOCQRKXVIGZMZ-SFQUDFHCSA-L Marvin 26.1 7 2026-09-18 +C11575 SMILE CC(C)=CCC\C(C)=C\Cc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C25H25O4 -1 Marvin 26.1 7 2026-09-18 +C11575 InChI InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/p-1/b17-12+ C25H25O4 -1 Marvin 26.1 7 2026-09-18 +C11575 InChIKey LUWBCNVXYBOLTM-SFQUDFHCSA-M Marvin 26.1 7 2026-09-18 +C11576 SMILE CC(C)=CCc1c([O-])cc2OC(=C(O)C(=O)c2c1[O-])c1ccccc1 C20H16O5 -2 Marvin 26.1 7 2026-09-18 +C11576 InChI InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3/p-2 C20H16O5 -2 Marvin 26.1 7 2026-09-18 +C11576 InChIKey DLUFCWQGHRQRMG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11577 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +C11577 InChI InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +C11577 InChIKey LYISDADPVOHJBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11578 SMILE COC1=C(Oc2c(CC=C(C)C)c([O-])cc(O)c2C1=O)c1ccccc1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 +C11578 InChI InChI=1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3/p-1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 +C11578 InChIKey OYPUUKBKGMMPPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11579 SMILE COC1=C(Oc2c(C1=O)c(O)cc([O-])c2C(C)(C)C=C)c1ccccc1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 +C11579 InChI InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3/p-1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 +C11579 InChIKey AFLRJCXCYQMRGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11580 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])c(c2O1)C(C)(C)C=C C21H19O6 -1 Marvin 26.1 7 2026-09-18 +C11580 InChI InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-18 +C11580 InChIKey ZETKATWNOCCPNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11581 SMILE CC(C)(C=C)c1c([O-])cc(O)c2C(=O)C(O)=C(Oc12)c1ccccc1 C20H17O5 -1 Marvin 26.1 7 2026-09-18 +C11581 InChI InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3/p-1 C20H17O5 -1 Marvin 26.1 7 2026-09-18 +C11581 InChIKey VEXSVXVQCSMKRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11582 SMILE [Cl-].NNc1ccccc1Cl C6H7Cl2N2 -1 Marvin 26.1 7 2026-09-18 +C11582 InChI InChI=1S/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H/p-1 C6H7Cl2N2 -1 Marvin 26.1 7 2026-09-18 +C11582 InChIKey ADODRSVGNHNKAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11583 SMILE [NH3+]C(CCC([O-])=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C([O-])=NCC([O-])=O)C([O-])=O C17H27Cl2N5O8PS -3 Marvin 26.1 7 2026-09-18 +C11583 InChI InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/p-3 C17H27Cl2N5O8PS -3 Marvin 26.1 7 2026-09-18 +C11583 InChIKey CXEDBYAXQXFDHD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11584 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc12 C16H15O9 -1 Marvin 26.1 7 2026-09-18 +C11584 InChI InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O9 -1 Marvin 26.1 7 2026-09-18 +C11584 InChIKey ARQXEQLMMNGFDU-JHZZJYKESA-M Marvin 26.1 7 2026-09-18 +C11585 SMILE CC1=CC(=O)Oc2cc(OS([O-])(=O)=O)ccc12 C10H7O6S -1 Marvin 26.1 7 2026-09-18 +C11585 InChI InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C10H7O6S -1 Marvin 26.1 7 2026-09-18 +C11585 InChIKey FUYLLJCBCKRIAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11586 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cccc3ccccc23)O[C@@H]([C@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-18 +C11586 InChI InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +C11586 InChIKey KEQWBZWOGRCILF-JHZZJYKESA-M Marvin 26.1 7 2026-09-18 +C11587 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])C(C)C C31H38N6O7 -4 Marvin 26.1 7 2026-09-18 +C11587 InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/p-4/t21-,22+,23+,24-,26+/m0/s1 C31H38N6O7 -4 Marvin 26.1 7 2026-09-18 +C11587 InChIKey VYCMAAOURFJIHD-PJNXIOHISA-J Marvin 26.1 7 2026-09-18 +C11588 SMILE O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C11588 InChI InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 +C11588 InChIKey RKDFGWAXBBGKMR-IONNQARKSA-M Marvin 26.1 7 2026-09-18 +C11589 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])c1cccs1 C32H34N6O7S -4 Marvin 26.1 7 2026-09-18 +C11589 InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/p-4/t21-,22+,23+,24-,27+/m0/s1 C32H34N6O7S -4 Marvin 26.1 7 2026-09-18 +C11589 InChIKey KXUDUVUGZWJNHV-QEXRHJMMSA-J Marvin 26.1 7 2026-09-18 +C11590 SMILE CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C C45H57N3O9 0 Marvin 26.1 7 2026-09-18 +C11590 InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 C45H57N3O9 0 Marvin 26.1 7 2026-09-18 +C11590 InChIKey GYSCAQFHASJXRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11591 SMILE [O-]S(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S([O-])(=O)=O)N=C=S)N=C=S C16H8N2O6S4 -2 Marvin 26.1 7 2026-09-18 +C11591 InChI InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/p-2/b2-1+ C16H8N2O6S4 -2 Marvin 26.1 7 2026-09-18 +C11591 InChIKey YSCNMFDFYJUPEF-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +C11592 SMILE CCOC(=O)OC(=O)OCC C6H10O5 0 Marvin 26.1 7 2026-09-18 +C11592 InChI InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 C6H10O5 0 Marvin 26.1 7 2026-09-18 +C11592 InChIKey FFYPMLJYZAEMQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11593 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O)c(C)c2Cc1cccnc1 C16H18N3OS 1 Marvin 26.1 7 2026-09-18 +C11593 InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)/p+1 C16H18N3OS 1 Marvin 26.1 7 2026-09-18 +C11593 InChIKey IONAQTGMWFXHIX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11594 SMILE C[NH+]=C1Nc2c(S1)c(C)c(OS([O-])(=O)=O)c(C)c2Cc1cccnc1 C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 +C11594 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 +C11594 InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11595 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c(C)c2Cc1cccnc1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 +C11595 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 +C11595 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N Marvin 26.1 7 2026-09-18 +C11596 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C21H27N3O5S -4 Marvin 26.1 7 2026-09-18 +C11596 InChI InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-4/t16-,17-,18-/m0/s1 C21H27N3O5S -4 Marvin 26.1 7 2026-09-18 +C11596 InChIKey PRQROPMIIGLWRP-BZSNNMDCSA-J Marvin 26.1 7 2026-09-18 +C11597 SMILE CC1CN(CC[NH2+]1)c1cc2N(C=C(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(=O)c2c(C)c1F)C1CC1 C25H30FN3O9 0 Marvin 26.1 7 2026-09-18 +C11597 InChI InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1 C25H30FN3O9 0 Marvin 26.1 7 2026-09-18 +C11597 InChIKey XFRNDEMKHRYQIZ-NWHISXNDSA-N Marvin 26.1 7 2026-09-18 +C11598 SMILE [Cl-].NO ClH3NO -1 Marvin 26.1 7 2026-09-18 +C11598 InChI InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2/p-1 ClH3NO -1 Marvin 26.1 7 2026-09-18 +C11598 InChIKey WTDHULULXKLSOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11599 SMILE COC(=O)c1ccccc1C1=C2C=CC(=N)C=C2Oc2cc(ccc12)[NH+]=C([O-])c1ccc(N=[N+]=[N-])c([125I])c1O C28H18IN5O5 0 Marvin 26.1 7 2026-09-18 +C11599 InChI InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/i29-2 C28H18IN5O5 0 Marvin 26.1 7 2026-09-18 +C11599 InChIKey WFZQGPPPBBWCIP-FRTDBYGKSA-N Marvin 26.1 7 2026-09-18 +C11600 SMILE CC[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2c(cccc12)[NH+]=C([O-])c1cc([125I])c(cc1O)N=[N+]=[N-] C26H28IN6O3 1 Marvin 26.1 7 2026-09-18 +C11600 InChI InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23(18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/p+1/t14?,15?,22-,25+/m0/s1/i27-2 C26H28IN6O3 1 Marvin 26.1 7 2026-09-18 +C11600 InChIKey VWFWJPJMAFRNET-FLWCKZQTSA-O Marvin 26.1 7 2026-09-18 +C11601 SMILE [O-][Cl+3]([O-])([O-])[O-].CCN1C(Sc2ccccc12)=CC=CC=C1C=CC(C=C1)=[N+](C)C C21H23ClN2O4S 0 Marvin 26.1 7 2026-09-18 +C11601 InChI InChI=1S/C21H23N2S.ClO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;/q+1;-1 C21H23ClN2O4S 0 Marvin 26.1 7 2026-09-18 +C11601 InChIKey WWCRHACMNWJBPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11602 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccccc1)C([O-])=[NH+]c1ccc2ccccc2c1 C25H31N6O2 1 Marvin 26.1 7 2026-09-18 +C11602 InChI InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/p+1/t21-,22-/m0/s1 C25H31N6O2 1 Marvin 26.1 7 2026-09-18 +C11602 InChIKey ZNHUFUZDUQRKBB-VXKWHMMOSA-O Marvin 26.1 7 2026-09-18 +C11603 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCCN(CCCl)c1ccc(CC([NH3+])C([O-])=O)cc1)C([O-])=NCC([O-])=O)C([O-])=O C23H31ClN5O8S -3 Marvin 26.1 7 2026-09-18 +C11603 InChI InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/p-3/t16-,17?,18-/m0/s1 C23H31ClN5O8S -3 Marvin 26.1 7 2026-09-18 +C11603 InChIKey FVSFUWLXGAPZDK-RGBJRUIASA-K Marvin 26.1 7 2026-09-18 +C11604 SMILE CC(C)C[C@H](N=C([O-])OC(C)(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCCNC(N)=[NH2+])C=O C23H42N6O5 -2 Marvin 26.1 7 2026-09-18 +C11604 InChI InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/p-2/t16?,17?,18-/m0/s1 C23H42N6O5 -2 Marvin 26.1 7 2026-09-18 +C11604 InChIKey DBKWAMISRGINGJ-ABHNRTSZSA-L Marvin 26.1 7 2026-09-18 +C11605 SMILE CC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C11H9N3O7S -2 Marvin 26.1 7 2026-09-18 +C11605 InChI InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/p-2/t8-/m0/s1 C11H9N3O7S -2 Marvin 26.1 7 2026-09-18 +C11605 InChIKey DKCMLZRPNSABAR-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +C11606 SMILE CCCCC(N=C([O-])C(Cc1ccccc1)N=C(C)O)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(Cc1ccccc1)C([O-])=N C32H43N8O5 -3 Marvin 26.1 7 2026-09-18 +C11606 InChI InChI=1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/p-3 C32H43N8O5 -3 Marvin 26.1 7 2026-09-18 +C11606 InChIKey GPNWSJNNYYTLLQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11607 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C41H63N7O8 -6 Marvin 26.1 7 2026-09-18 +C11607 InChI InChI=1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/p-6 C41H63N7O8 -6 Marvin 26.1 7 2026-09-18 +C11607 InChIKey PKAUOYHYQUVDTL-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +C11608 SMILE CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H29O9 -1 Marvin 26.1 7 2026-09-18 +C11608 InChI InChI=1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/p-1/t18?,19-,20-,21+,22-,24-/m0/s1 C26H29O9 -1 Marvin 26.1 7 2026-09-18 +C11608 InChIKey JGFJGYHYYUXOAR-OWOUXODFSA-M Marvin 26.1 7 2026-09-18 +C11609 SMILE CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C([O-])=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C C40H67O11 -1 Marvin 26.1 7 2026-09-18 +C11609 InChI InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C40H67O11 -1 Marvin 26.1 7 2026-09-18 +C11609 InChIKey DANUORFCFTYTSZ-SJSJOXFOSA-M Marvin 26.1 7 2026-09-18 +C11610 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])C[C@H](O)[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@@H](N=C([O-])C(C)C)C(C)C)C(C)C)[C@@H](O)CC([O-])=O C33H55N5O9 -6 Marvin 26.1 7 2026-09-18 +C11610 InChI InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/p-6/t21-,22-,23-,24-,25-,28-,29-/m0/s1 C33H55N5O9 -6 Marvin 26.1 7 2026-09-18 +C11610 InChIKey QNPQJKICJQEMBY-DAOOESDTSA-H Marvin 26.1 7 2026-09-18 +C11611 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 +C11611 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 +C11611 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 +C11612 SMILE CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)CCCCC(C)C[*])[C@@H](C)O C55H100N16O13 5 Marvin 26.1 7 2026-09-18 +C11615 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 +C11615 InChI InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/p-3 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 +C11615 InChIKey YGXCETJZBDTKRY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11616 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 +C11616 InChI InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55)/p-3 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 +C11616 InChIKey PCOXSOQWQVRJCH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11617 SMILE CC1OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)N=C([O-])C1N=C([O-])c1ncccc1O)c1ccccc1 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 +C11617 InChI InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)/p-3 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 +C11617 InChIKey BYRKDHSWMQLYJB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C11618 SMILE [Cl-].[Cl-].COc1ccc(C[C@H]([NH3+])C([O-])=NC2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29Cl2N7O5 -2 Marvin 26.1 7 2026-09-18 +C11618 InChI InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/p-2/t14-,15+,16?,18+,22+;;/m0../s1 C22H29Cl2N7O5 -2 Marvin 26.1 7 2026-09-18 +C11618 InChIKey MKSVFGKWZLUTTO-USYAMCSGSA-L Marvin 26.1 7 2026-09-18 +C11619 SMILE [Cl-].[Cl-].CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25Cl2N2O7 -1 Marvin 26.1 7 2026-09-18 +C11619 InChI InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/p-1/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1 C14H25Cl2N2O7 -1 Marvin 26.1 7 2026-09-18 +C11619 InChIKey FOGDPGQSHLLYIK-XYQGXRRISA-M Marvin 26.1 7 2026-09-18 +C11620 SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +C11620 InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +C11620 InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11621 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1)c1ccccc1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 +C11621 InChI InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 +C11621 InChIKey IRZVHDLBAYNPCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11622 SMILE CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3[o+]c2c1)N(C)C C24H24ClN2O 1 Marvin 26.1 7 2026-09-18 +C11622 InChI InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1 C24H24ClN2O 1 Marvin 26.1 7 2026-09-18 +C11622 InChIKey XUDZMIGAJMGETI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11626 SMILE [O-]S([O-])(=O)=O.CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O13S 0 Marvin 26.1 7 2026-09-18 +C11626 InChI InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C46H60N4O13S 0 Marvin 26.1 7 2026-09-18 +C11626 InChIKey KDQAABAKXDWYSZ-JKDPCDLQSA-N Marvin 26.1 7 2026-09-18 +C11627 SMILE O.O.O.O.[VH3] H3O4V 0 Marvin 26.1 7 2026-09-18 +C11627 InChI InChI=1S/4H2O.V.3H/h4*1H2;;;; H3O4V 0 Marvin 26.1 7 2026-09-18 +C11627 InChIKey WLKFZIPHAMZKFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11628 SMILE [Cl-].[Cl-].NC(=[NH2+])c1ccc(N)cc1 C7H10Cl2N3 -1 Marvin 26.1 7 2026-09-18 +C11628 InChI InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H/p-1 C7H10Cl2N3 -1 Marvin 26.1 7 2026-09-18 +C11628 InChIKey GHEHNICLPWTXJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11629 SMILE CC([O-])=NC(CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC([O-])=O)[C@@H](O)CCCC([O-])=O)C([O-])=O C25H33NO8S -4 Marvin 26.1 7 2026-09-18 +C11629 InChI InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/p-4/b5-3-,6-4-,9-7+,15-11+/t20?,21-,22+/m0/s1 C25H33NO8S -4 Marvin 26.1 7 2026-09-18 +C11629 InChIKey CDLXVLKWNIXANF-KNJAQYGHSA-J Marvin 26.1 7 2026-09-18 +C11630 SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +C11630 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +C11630 InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-18 +C11631 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c(O)ncnc12 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 +C11631 InChI InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 +C11631 InChIKey YALKLGGFZOUJBN-SOVPELCUSA-M Marvin 26.1 7 2026-09-18 +C11632 SMILE COC(=O)C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +C11632 InChI 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InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11?,15?,17?,19-,20+,21+/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C11677 InChIKey QVNXPWJNUKKMHP-SJSDVCPDSA-O Marvin 26.1 7 2026-09-18 +C11678 SMILE COC(=O)C(=C/O)\[C@@H](C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21)[C@@H](C=C)C=O C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C11678 InChI InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/b17-12-/t13-,16-,19-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C11678 InChIKey ZNZYKNKBJPZETN-WELNAUFTSA-O Marvin 26.1 7 2026-09-18 +C11679 SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C[C@@H]1C=C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11679 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11679 InChIKey ALAYFJAHDKALQW-AXHNFQJDSA-O Marvin 26.1 7 2026-09-18 +C11680 SMILE COC(=O)C1=CO[C@@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11680 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/p+1/t12-,15-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11680 InChIKey BXTHVTLKWJZGAA-ODYMNIRHSA-O Marvin 26.1 7 2026-09-18 +C11681 SMILE COC(=O)C1=CO[C@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11681 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/p+1/t12-,15+,19+/m1/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11681 InChIKey BXTHVTLKWJZGAA-YFROIQMUSA-O Marvin 26.1 7 2026-09-18 +C11682 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +C11682 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +C11682 InChIKey GRTOGORTSDXSFK-DLLGKBFGSA-O Marvin 26.1 7 2026-09-18 +C11683 SMILE COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +C11683 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19+/m1/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +C11683 InChIKey GRTOGORTSDXSFK-XIEZEKGWSA-O Marvin 26.1 7 2026-09-18 +C11684 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 +C11684 InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 +C11684 InChIKey YFGBQHOOROIVKG-FKBYEOEOSA-J Marvin 26.1 7 2026-09-18 +C11685 SMILE C[NH+](CCCOc1ccc(Cl)cc1Cl)CC#C C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 +C11685 InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 +C11685 InChIKey BTFHLQRNAMSNLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11686 SMILE Oc1ncc(N(CCCl)CCCl)c(O)n1 C8H11Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C11686 InChI InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15) C8H11Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C11686 InChIKey IDPUKCWIGUEADI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11687 SMILE C1C[NH2+]1 C2H6N 1 Marvin 26.1 7 2026-09-18 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InChIKey LUEYTMPPCOCKBX-KWYHTCOPSA-N Marvin 26.1 7 2026-09-18 +C11690 SMILE Clc1ccc(cn1)[C@H]1CC2CC[C@@H]1[NH2+]2 C11H14ClN2 1 Marvin 26.1 7 2026-09-18 +C11690 InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8?,9-,10+/m1/s1 C11H14ClN2 1 Marvin 26.1 7 2026-09-18 +C11690 InChIKey NLPRAJRHRHZCQQ-XVBQNVSMSA-O Marvin 26.1 7 2026-09-18 +C11691 SMILE COC(=O)[C@@]1(CO)[C@H]2CCN(C\C2=C\C)CCc2c1[nH]c1ccccc21 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +C11691 InChI InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +C11691 InChIKey MBXJCHZRHROMQA-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 +C11692 SMILE OCC1(O)[C@H]2OC3(O)OC1C1C(O)NC(=[NH2+])NC1(C2O)[C@@H]3O C11H18N3O8 1 Marvin 26.1 7 2026-09-18 +C11692 InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1 C11H18N3O8 1 Marvin 26.1 7 2026-09-18 +C11692 InChIKey CFMYXEVWODSLAX-UFHSVNPDSA-O Marvin 26.1 7 2026-09-18 +C11694 SMILE [O-]C(=N)C1=CN(c2ccc(F)cc2)c2cc(ccc2C1=O)-c1ccncc1 C21H13FN3O2 -1 Marvin 26.1 7 2026-09-18 +C11694 InChI InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)/p-1 C21H13FN3O2 -1 Marvin 26.1 7 2026-09-18 +C11694 InChIKey ACBLGRAOCIXXAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11695 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-18 +C11695 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C22H37NO2 0 Marvin 26.1 7 2026-09-18 +C11695 InChIKey LGEQQWMQCRIYKG-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +C11696 SMILE CC(C)[NH2+]CC(O)COc1ccc(cc1)[NH+]=C(C)[O-] C14H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11696 InChI InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/p+1 C14H23N2O3 1 Marvin 26.1 7 2026-09-18 +C11696 InChIKey DURULFYMVIFBIR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11697 SMILE CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N C16H18N2O3 0 Marvin 26.1 7 2026-09-18 +C11697 InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1 C16H18N2O3 0 Marvin 26.1 7 2026-09-18 +C11697 InChIKey TVZCRIROJQEVOT-CABCVRRESA-N Marvin 26.1 7 2026-09-18 +C11698 SMILE CCC[NH+](CCC)C1CCc2c(F)ccc(O)c2C1 C16H25FNO 1 Marvin 26.1 7 2026-09-18 +C11698 InChI InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1 C16H25FNO 1 Marvin 26.1 7 2026-09-18 +C11698 InChIKey FNKBVTBXFLSTPB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11699 SMILE CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1 C27H26FNO3 0 Marvin 26.1 7 2026-09-18 +C11699 InChI InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1 C27H26FNO3 0 Marvin 26.1 7 2026-09-18 +C11699 InChIKey LJIZUXQINHXGAO-ITWZMISCSA-N Marvin 26.1 7 2026-09-18 +C11700 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C29H36O10 0 Marvin 26.1 7 2026-09-18 +C11700 InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C29H36O10 0 Marvin 26.1 7 2026-09-18 +C11700 InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N Marvin 26.1 7 2026-09-18 +C11701 SMILE OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl C13H12Cl2N6O 0 Marvin 26.1 7 2026-09-18 +C11701 InChI InChI=1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C13H12Cl2N6O 0 Marvin 26.1 7 2026-09-18 +C11701 InChIKey CMGCKUPKNSSPER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11702 SMILE [O-]C(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl C13H7Cl2O4S -1 Marvin 26.1 7 2026-09-18 +C11702 InChI InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/p-1 C13H7Cl2O4S -1 Marvin 26.1 7 2026-09-18 +C11702 InChIKey AGHANLSBXUWXTB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11703 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C11703 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 +C11703 InChIKey JWZZKOKVBUJMES-NSHDSACASA-O Marvin 26.1 7 2026-09-18 +C11704 SMILE CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 C17H12BrFO2S2 0 Marvin 26.1 7 2026-09-18 +C11704 InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3 C17H12BrFO2S2 0 Marvin 26.1 7 2026-09-18 +C11704 InChIKey AJFTZWGGHJXZOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11705 SMILE CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F C17H12F4N2O2S 0 Marvin 26.1 7 2026-09-18 +C11705 InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C17H12F4N2O2S 0 Marvin 26.1 7 2026-09-18 +C11705 InChIKey JHBIMJKLBUMNAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11706 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1 C18H17FO2S 0 Marvin 26.1 7 2026-09-18 +C11706 InChI InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3 C18H17FO2S 0 Marvin 26.1 7 2026-09-18 +C11706 InChIKey GJGZQTGPOKPFES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11707 SMILE CC(C)[NH2+]CC(O)c1ccc2ccccc2c1 C15H20NO 1 Marvin 26.1 7 2026-09-18 +C11707 InChI InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1 C15H20NO 1 Marvin 26.1 7 2026-09-18 +C11707 InChIKey HRSANNODOVBCST-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11708 SMILE CC[NH+]1CCCC1CN=C([O-])c1cc(ccc1OC)S(=O)(=O)CC C17H26N2O4S 0 Marvin 26.1 7 2026-09-18 +C11708 InChI InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) C17H26N2O4S 0 Marvin 26.1 7 2026-09-18 +C11708 InChIKey UNRHXEPDKXPRTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11709 SMILE CC[NH+]1CCCC1c1ccc([nH]1)-c1cc(ccc1OC)S(=O)(=O)CC C19H27N2O3S 1 Marvin 26.1 7 2026-09-18 +C11709 InChI InChI=1S/C19H26N2O3S/c1-4-21-12-6-7-18(21)17-10-9-16(20-17)15-13-14(25(22,23)5-2)8-11-19(15)24-3/h8-11,13,18,20H,4-7,12H2,1-3H3/p+1 C19H27N2O3S 1 Marvin 26.1 7 2026-09-18 +C11709 InChIKey PWMDANRQWZFAPB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11710 SMILE CN1c2ccccc2C(=N[C@H](N=C(O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 C25H20N4O2 0 Marvin 26.1 7 2026-09-18 +C11710 InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1 C25H20N4O2 0 Marvin 26.1 7 2026-09-18 +C11710 InChIKey NFHRQQKPEBFUJK-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 +C11711 SMILE [O-]C(=O)CCC(=O)N1CCC[C@H]1C([O-])=O C9H11NO5 -2 Marvin 26.1 7 2026-09-18 +C11711 InChI InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/p-2/t6-/m0/s1 C9H11NO5 -2 Marvin 26.1 7 2026-09-18 +C11711 InChIKey NEBOPDYAXPDYHQ-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C11712 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=O C53H70N14O12 -6 Marvin 26.1 7 2026-09-18 +C11712 InChI InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/p-6/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1 C53H70N14O12 -6 Marvin 26.1 7 2026-09-18 +C11712 InChIKey UUUHXMGGBIUAPW-CSCXCSGISA-H Marvin 26.1 7 2026-09-18 +C11713 SMILE Oc1ccc2ccccc2c1 C10H8O 0 Marvin 26.1 7 2026-09-18 +C11713 InChI InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 +C11713 InChIKey JWAZRIHNYRIHIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11714 SMILE Oc1cccc2ccccc12 C10H8O 0 Marvin 26.1 7 2026-09-18 +C11714 InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 +C11714 InChIKey KJCVRFUGPWSIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11715 SMILE CC[NH+](CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 +C11715 InChI InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 +C11715 InChIKey FBQPGGIHOFZRGH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11716 SMILE CC[NH+](CC)CCNc1ccc(C)c(Cl)c1 C13H22ClN2 1 Marvin 26.1 7 2026-09-18 +C11716 InChI InChI=1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1 C13H22ClN2 1 Marvin 26.1 7 2026-09-18 +C11716 InChIKey PYCSFZRHAYWHQB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11717 SMILE CN=C([O-])C(N=C([O-])[C@H](CC(C)C)N=C([O-])C(S)CCN1C(=O)CCC1=O)C(C)(C)C C21H33N4O5S -3 Marvin 26.1 7 2026-09-18 +C11717 InChI InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/p-3/t13-,14?,17?/m0/s1 C21H33N4O5S -3 Marvin 26.1 7 2026-09-18 +C11717 InChIKey JSAZXDIRFNTFPR-CBCUQQMYSA-K Marvin 26.1 7 2026-09-18 +C11718 SMILE Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C11718 InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C11718 InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11719 SMILE CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1cccnc1 C17H13ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C11719 InChI InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3 C17H13ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C11719 InChIKey CUVUXNULRBGYON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11720 SMILE C[C@H]([NH2+][C@@H](CCc1ccccc1)C([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C18H23N2O5 -1 Marvin 26.1 7 2026-09-18 +C11720 InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,14-,15-/m0/s1 C18H23N2O5 -1 Marvin 26.1 7 2026-09-18 +C11720 InChIKey LZFZMUMEGBBDTC-QEJZJMRPSA-M Marvin 26.1 7 2026-09-18 +C11721 SMILE COCCOCC(CC1(CCCC1)C([O-])=N[C@H]1CC[C@H](CC1)C([O-])=O)C([O-])=O C20H30NO7 -3 Marvin 26.1 7 2026-09-18 +C11721 InChI InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/p-3/t14-,15?,16+ C20H30NO7 -3 Marvin 26.1 7 2026-09-18 +C11721 InChIKey ACZWIDANLCXHBM-SKBLSWPDSA-K Marvin 26.1 7 2026-09-18 +C11723 SMILE CN1C(=O)N=C([O-])C(C)(C2=CCCCC2)C1=O C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C11723 InChI InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/p-1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C11723 InChIKey UYXAWHWODHRRMR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11724 SMILE CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1.CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O C45H46Cl2N10O6 2 Marvin 26.1 7 2026-09-18 +C11724 InChI InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)/p+2 C45H46Cl2N10O6 2 Marvin 26.1 7 2026-09-18 +C11724 InChIKey LUNRMKZYOGNOTR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C11725 SMILE CN(C(=O)CN=C([O-])[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1 C22H28ClN4O3 1 Marvin 26.1 7 2026-09-18 +C11725 InChI InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+1/t18-/m0/s1 C22H28ClN4O3 1 Marvin 26.1 7 2026-09-18 +C11725 InChIKey LTKOVYBBGBGKTA-SFHVURJKSA-O Marvin 26.1 7 2026-09-18 +C11726 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C27H41Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 +C11726 InChI InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/p-1/t23-,25-/m1/s1 C27H41Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 +C11726 InChIKey PXKHGMGELZGJQE-ILBGXUMGSA-M Marvin 26.1 7 2026-09-18 +C11727 SMILE O[C@@H]([C@@H](COC(=O)CCC([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C15H14Cl2N2O8 -2 Marvin 26.1 7 2026-09-18 +C11727 InChI InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/p-2/t10-,13-/m1/s1 C15H14Cl2N2O8 -2 Marvin 26.1 7 2026-09-18 +C11727 InChIKey LIRCDOVJWUGTMW-ZWNOBZJWSA-L Marvin 26.1 7 2026-09-18 +C11728 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1O C18H32ClN2O8PS -2 Marvin 26.1 7 2026-09-18 +C11728 InChI InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-2/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 C18H32ClN2O8PS -2 Marvin 26.1 7 2026-09-18 +C11728 InChIKey UFUVLHLTWXBHGZ-MGZQPHGTSA-L Marvin 26.1 7 2026-09-18 +C11729 SMILE CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C19H22N3O4S -1 Marvin 26.1 7 2026-09-18 +C11729 InChI InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1 C19H22N3O4S -1 Marvin 26.1 7 2026-09-18 +C11729 InChIKey DXVUYOAEDJXBPY-NFFDBFGFSA-M Marvin 26.1 7 2026-09-18 +C11730 SMILE Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2 C44H32N4O4 0 Marvin 26.1 7 2026-09-18 +C11730 InChI InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- C44H32N4O4 0 Marvin 26.1 7 2026-09-18 +C11730 InChIKey LYPFDBRUNKHDGX-LWQDQPMZSA-N Marvin 26.1 7 2026-09-18 +C11731 SMILE OC(=N)c1cccc(Cl)c1 C7H6ClNO 0 Marvin 26.1 7 2026-09-18 +C11731 InChI InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) C7H6ClNO 0 Marvin 26.1 7 2026-09-18 +C11731 InChIKey MJTGQALMWUUPQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11732 SMILE CCOP(=O)(OCC)Oc1ccccc1 C10H15O4P 0 Marvin 26.1 7 2026-09-18 +C11732 InChI InChI=1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 C10H15O4P 0 Marvin 26.1 7 2026-09-18 +C11732 InChIKey DHTQKXHLXVUBCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11733 SMILE C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C C16H38N2 2 Marvin 26.1 7 2026-09-18 +C11733 InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 C16H38N2 2 Marvin 26.1 7 2026-09-18 +C11733 InChIKey MTCUAOILFDZKCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11734 SMILE Fc1ccc(cc1)C(=O)C1CC[NH+](CCN2C([S-])=[NH+]c3ccccc3C2=O)CC1 C22H23FN3O2S 1 Marvin 26.1 7 2026-09-18 +C11734 InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/p+1 C22H23FN3O2S 1 Marvin 26.1 7 2026-09-18 +C11734 InChIKey SMYALUSCZJXWHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11735 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C11735 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +C11735 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11736 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 +C11736 InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 +C11736 InChIKey ODKNJVUHOIMIIZ-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +C11737 SMILE OC1=NC(=[NH2+])[N-]c2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc12 C24H21N5O6 -2 Marvin 26.1 7 2026-09-18 +C11737 InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H6,25,26,27,28,30,31,32,33,34,35)/p-2/t19-/m0/s1 C24H21N5O6 -2 Marvin 26.1 7 2026-09-18 +C11737 InChIKey ISNNNLOJSFNEQM-IBGZPJMESA-L Marvin 26.1 7 2026-09-18 +C11738 SMILE Clc1cccc(c1)N1CC[NH2+]CC1 C10H14ClN2 1 Marvin 26.1 7 2026-09-18 +C11738 InChI InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1 C10H14ClN2 1 Marvin 26.1 7 2026-09-18 +C11738 InChIKey VHFVKMTVMIZMIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11739 SMILE Cn1ccc2cc(NC([O-])=[NH+]c3cccnc3)ccc12 C15H14N4O 0 Marvin 26.1 7 2026-09-18 +C11739 InChI InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20) C15H14N4O 0 Marvin 26.1 7 2026-09-18 +C11739 InChIKey OJZZJTLBYXHUSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11740 SMILE Cn1ccc2cc3N(CCc3cc12)C([O-])=[NH+]c1cccnc1 C17H16N4O 0 Marvin 26.1 7 2026-09-18 +C11740 InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22) C17H16N4O 0 Marvin 26.1 7 2026-09-18 +C11740 InChIKey QJQORSLQNXDVGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11741 SMILE CSc1cc2CCN(C([O-])=[NH+]c3cccnc3)c2cc1C(F)(F)F C16H14F3N3OS 0 Marvin 26.1 7 2026-09-18 +C11741 InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23) C16H14F3N3OS 0 Marvin 26.1 7 2026-09-18 +C11741 InChIKey OQZOXHCRSXYSPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11742 SMILE COc1cc2CCN(C([O-])=[NH+]c3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F C22H17F4N3O2 0 Marvin 26.1 7 2026-09-18 +C11742 InChI InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30) C22H17F4N3O2 0 Marvin 26.1 7 2026-09-18 +C11742 InChIKey RRJLJKRFFRZRAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11743 SMILE Cc1cc2CCN(C([O-])=[NH+]c3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F C22H19F3N4O2 0 Marvin 26.1 7 2026-09-18 +C11743 InChI InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30) C22H19F3N4O2 0 Marvin 26.1 7 2026-09-18 +C11743 InChIKey ZETBBVYSBABLHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11744 SMILE [Cl-].[Cl-].Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1 C12H12As2Cl2N2O2 -2 Marvin 26.1 7 2026-09-18 +C11744 InChI InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H/p-2 C12H12As2Cl2N2O2 -2 Marvin 26.1 7 2026-09-18 +C11744 InChIKey VLAXZGHHBIJLAD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11745 SMILE [O-]C(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C13H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 +C11745 InChI InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H3,14,15,16,17,18,19)/p-2 C13H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 +C11745 InChIKey JHCOPEAWPBXYPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11746 SMILE CC1(C)SC2C([NH+]=C([*])N2[C@H]1C([O-])=O)C([O-])=O C9H10N2O4S -1 Marvin 26.1 7 2026-09-18 +C11747 SMILE CC(C)(S)[C@H](N\C=C1\N=COC1=O)C([O-])=O C9H11N2O4S -1 Marvin 26.1 7 2026-09-18 +C11747 InChI InChI=1S/C9H12N2O4S/c1-9(2,16)6(7(12)13)10-3-5-8(14)15-4-11-5/h3-4,6,10,16H,1-2H3,(H,12,13)/p-1/b5-3+/t6-/m1/s1 C9H11N2O4S -1 Marvin 26.1 7 2026-09-18 +C11747 InChIKey LJJFZCGLRICWLJ-MXTDHUQFSA-M Marvin 26.1 7 2026-09-18 +C11748 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(F)cccc1Cl C19H15ClFN3O5S -2 Marvin 26.1 7 2026-09-18 +C11748 InChI InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17-/m1/s1 C19H15ClFN3O5S -2 Marvin 26.1 7 2026-09-18 +C11748 InChIKey UIOFUWFRIANQPC-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 +C11749 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc(N)cc3)C(=O)N2[C@H]1C([O-])=O C16H17N3O4S -2 Marvin 26.1 7 2026-09-18 +C11749 InChI InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/p-2/t11-,12+,14-/m1/s1 C16H17N3O4S -2 Marvin 26.1 7 2026-09-18 +C11749 InChIKey STWKKPXWUYGWTR-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +C11750 SMILE CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C22H29N3O6S 0 Marvin 26.1 7 2026-09-18 +C11750 InChI InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1 C22H29N3O6S 0 Marvin 26.1 7 2026-09-18 +C11750 InChIKey ZEMIJUDPLILVNQ-ZXFNITATSA-N Marvin 26.1 7 2026-09-18 +C11751 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12 C24H23N3O6S 0 Marvin 26.1 7 2026-09-18 +C11751 InChI InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1 C24H23N3O6S 0 Marvin 26.1 7 2026-09-18 +C11751 InChIKey SOROUYSPFADXSN-SUWVAFIASA-N Marvin 26.1 7 2026-09-18 +C11752 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C23H20N2O6S -2 Marvin 26.1 7 2026-09-18 +C11752 InChI InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-2/t15?,16-,17+,20-/m1/s1 C23H20N2O6S -2 Marvin 26.1 7 2026-09-18 +C11752 InChIKey NZDASSHFKWDBBU-KVMCETHSSA-L Marvin 26.1 7 2026-09-18 +C11754 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 +C11754 InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p-1/t15-,18-/m1/s1 C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 +C11754 InChIKey CZTQZXZIADLWOZ-CRAIPNDOSA-M Marvin 26.1 7 2026-09-18 +C11755 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H13N2O8S2 -3 Marvin 26.1 7 2026-09-18 +C11755 InChI InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-3/b4-3+/t6-,8+,10-/m0/s1 C13H13N2O8S2 -3 Marvin 26.1 7 2026-09-18 +C11755 InChIKey FQQFFZPBGYGDSX-NJFHWYBASA-K Marvin 26.1 7 2026-09-18 +C11756 SMILE C[C@]1(NC([*])=O)[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C10H12N2O4S -1 Marvin 26.1 7 2026-09-18 +C11757 SMILE C[C@@H](NC(=O)[C@@H](C)NC([*])=O)C([O-])=O C7H10N2O4 -1 Marvin 26.1 7 2026-09-18 +C11758 SMILE C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-18 +C11758 InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-18 +C11758 InChIKey MINDHVHHQZYEEK-HBBNESRFSA-M Marvin 26.1 7 2026-09-18 +C11760 SMILE CC[NH+](CC)CC(C)(C)COC(=O)C(CO)c1ccccc1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 +C11760 InChI InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 +C11760 InChIKey ORXLOAFNULMXBG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11761 SMILE [Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36BrNO 0 Marvin 26.1 7 2026-09-18 +C11761 InChI InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C21H36BrNO 0 Marvin 26.1 7 2026-09-18 +C11761 InChIKey NXKAZKHSCKBZCB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11762 SMILE [Cl-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C C23H30ClNO3 0 Marvin 26.1 7 2026-09-18 +C11762 InChI InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1 C23H30ClNO3 0 Marvin 26.1 7 2026-09-18 +C11762 InChIKey BCKRMIBTFWVFEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11763 SMILE CN=C([O-])Oc1cccc(c1)C(C)[NH+](C)C C12H18N2O2 0 Marvin 26.1 7 2026-09-18 +C11763 InChI InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15) C12H18N2O2 0 Marvin 26.1 7 2026-09-18 +C11763 InChIKey KQOUPMYYRQWZLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11764 SMILE CC(C)OP(C)(F)=O C4H10FO2P 0 Marvin 26.1 7 2026-09-18 +C11764 InChI InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3 C4H10FO2P 0 Marvin 26.1 7 2026-09-18 +C11764 InChIKey DYAHQFWOVKZOOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11765 SMILE CN1C=CCC=C1\C=N\O C7H10N2O 0 Marvin 26.1 7 2026-09-18 +C11765 InChI InChI=1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+ C7H10N2O 0 Marvin 26.1 7 2026-09-18 +C11765 InChIKey ZWDNKJLSSOTOJV-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 +C11766 SMILE CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C C14H23N2O2 1 Marvin 26.1 7 2026-09-18 +C11766 InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1 C14H23N2O2 1 Marvin 26.1 7 2026-09-18 +C11766 InChIKey XSVMFMHYUFZWBK-NSHDSACASA-O Marvin 26.1 7 2026-09-18 +C11767 SMILE CCCCCCOc1nsnc1C1=CCCN(C)C1 C14H23N3OS 0 Marvin 26.1 7 2026-09-18 +C11767 InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 C14H23N3OS 0 Marvin 26.1 7 2026-09-18 +C11767 InChIKey JOLJIIDDOBNFHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11768 SMILE C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +C11768 InChI InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +C11768 InChIKey GEFQWZLICWMTKF-CDUCUWFYSA-O Marvin 26.1 7 2026-09-18 +C11769 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 C12H20N2O4S 0 Marvin 26.1 7 2026-09-18 +C11769 InChI InChI=1S/C12H19N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-13,15-16H,7H2,1-3H3/q-1/p+1/t12-/m0/s1 C12H20N2O4S 0 Marvin 26.1 7 2026-09-18 +C11769 InChIKey CUVRQWZAXXYGOG-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +C11770 SMILE CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 +C11770 InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/t12-/m0/s1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 +C11770 InChIKey NDAUXUAQIAJITI-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +C11771 SMILE COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(CO)c2)cc1 C19H26NO4 1 Marvin 26.1 7 2026-09-18 +C11771 InChI InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1 C19H26NO4 1 Marvin 26.1 7 2026-09-18 +C11771 InChIKey VPMWDFRZSIMDKW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11772 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1 C11H16Cl2NO 1 Marvin 26.1 7 2026-09-18 +C11772 InChI InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11H16Cl2NO 1 Marvin 26.1 7 2026-09-18 +C11772 InChIKey VKMGSWIFEHZQRS-NSHDSACASA-O Marvin 26.1 7 2026-09-18 +C11773 SMILE OC(C[NH2+]CCN=C([O-])Cc1ccc(O)cc1)COc1ccccc1C#N C20H23N3O4 0 Marvin 26.1 7 2026-09-18 +C11773 InChI InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26) C20H23N3O4 0 Marvin 26.1 7 2026-09-18 +C11773 InChIKey YARKMNAWFIMDKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11774 SMILE CC1=CN(CC[NH2+]CC(O)COc2ccccc2C)C(=O)N=C1[O-] C17H23N3O4 0 Marvin 26.1 7 2026-09-18 +C11774 InChI InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23) C17H23N3O4 0 Marvin 26.1 7 2026-09-18 +C11774 InChIKey RETPFDTUCPKFEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11775 SMILE OC(C[NH2+]CC[NH+]=C([O-])N1CCOCC1)COc1ccc(O)cc1 C16H26N3O5 1 Marvin 26.1 7 2026-09-18 +C11775 InChI InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/p+1 C16H26N3O5 1 Marvin 26.1 7 2026-09-18 +C11775 InChIKey DXPOSRCHIDYWHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11776 SMILE CC([NH3+])Cc1cccc(O)c1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C11776 InChI InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C11776 InChIKey WTDGMHYYGNJEKQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11777 SMILE CC(C)NNC(=O)c1ccncc1 C9H13N3O 0 Marvin 26.1 7 2026-09-18 +C11777 InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) C9H13N3O 0 Marvin 26.1 7 2026-09-18 +C11777 InChIKey NYMGNSNKLVNMIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11778 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5OC(C)=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C11778 InChI InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C11778 InChIKey GMLREHXYJDLZOU-LEPYJNQMSA-O Marvin 26.1 7 2026-09-18 +C11779 SMILE CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C11779 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +C11779 InChIKey FNAHUZTWOVOCTL-XSSYPUMDSA-O Marvin 26.1 7 2026-09-18 +C11780 SMILE CCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C11780 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C11780 InChIKey SWYNUDMXTNTERF-SSTWWWIQSA-O Marvin 26.1 7 2026-09-18 +C11781 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C11781 InChI InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C11781 InChIKey JJGYGPZNTOPXGV-SSTWWWIQSA-O Marvin 26.1 7 2026-09-18 +C11782 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C11782 InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C11782 InChIKey IJVCSMSMFSCRME-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 +C11783 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)(C(C)O)[C@@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +C11783 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +C11783 InChIKey BKMGDPNQILJWLI-VFZBCNBRSA-O Marvin 26.1 7 2026-09-18 +C11784 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)(C(C)OC(C)=O)[C@@H]23 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +C11784 InChI InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +C11784 InChIKey UELNVPGLHDEZFM-PKQGEJGHSA-O Marvin 26.1 7 2026-09-18 +C11785 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH2+]3)c45 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +C11785 InChI InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +C11785 InChIKey ONBWJWYUHXVEJS-ZTYRTETDSA-O Marvin 26.1 7 2026-09-18 +C11786 SMILE C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H19NO4 0 Marvin 26.1 7 2026-09-18 +C11786 InChI InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1 C17H19NO4 0 Marvin 26.1 7 2026-09-18 +C11786 InChIKey AMAPEXTUMXQULJ-APQDOHRLSA-N Marvin 26.1 7 2026-09-18 +C11787 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC=C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-18 +C11787 InChI InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-18 +C11787 InChIKey UIQMVEYFGZJHCZ-SSTWWWIQSA-O Marvin 26.1 7 2026-09-18 +C11788 SMILE C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc31 C17H24N 1 Marvin 26.1 7 2026-09-18 +C11788 InChI InChI=1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/t15-,16+,17-/m0/s1 C17H24N 1 Marvin 26.1 7 2026-09-18 +C11788 InChIKey IHBSVVZENGBQDY-BBWFWOEESA-O Marvin 26.1 7 2026-09-18 +C11789 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2C C15H22NO 1 Marvin 26.1 7 2026-09-18 +C11789 InChI InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/t10-,14+,15+/m0/s1 C15H22NO 1 Marvin 26.1 7 2026-09-18 +C11789 InChIKey YGSVZRIZCHZUHB-COLVAYQJSA-O Marvin 26.1 7 2026-09-18 +C11790 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CCc1ccccc1 C22H28NO 1 Marvin 26.1 7 2026-09-18 +C11790 InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/p+1/t16-,21+,22+/m0/s1 C22H28NO 1 Marvin 26.1 7 2026-09-18 +C11790 InChIKey ZQHYKVKNPWDQSL-KNXBSLHKSA-O Marvin 26.1 7 2026-09-18 +C11791 SMILE CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc(O)cc13)C2(C)C C20H30NO2 1 Marvin 26.1 7 2026-09-18 +C11791 InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/p+1/t17-,20+/m1/s1 C20H30NO2 1 Marvin 26.1 7 2026-09-18 +C11791 InChIKey ZDXGFIXMPOUDFF-XLIONFOSSA-O Marvin 26.1 7 2026-09-18 +C11792 SMILE CCC(=O)C1(CC[NH+](C)CC1)c1cccc(O)c1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 +C11792 InChI InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 +C11792 InChIKey ALFGKMXHOUSVAD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11793 SMILE CCCC(C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2[NH+](C)CC[C@@]315)ccc4O C25H34NO4 1 Marvin 26.1 7 2026-09-18 +C11793 InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/p+1/t17-,18-,21-,22+,23-,24+,25-/m1/s1 C25H34NO4 1 Marvin 26.1 7 2026-09-18 +C11793 InChIKey CAHCBJPUTCKATP-NNFUYEGGSA-O Marvin 26.1 7 2026-09-18 +C11794 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C26H36NO4 1 Marvin 26.1 7 2026-09-18 +C11794 InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/t18-,19-,22-,24-,25+,26-/m1/s1 C26H36NO4 1 Marvin 26.1 7 2026-09-18 +C11794 InChIKey OIJXLIIMXHRJJH-KNLIIKEYSA-O Marvin 26.1 7 2026-09-18 +C11795 SMILE CC[C@@]12CC[NH+](CC3CC3)[C@@H](C1C)C(=O)c1ccc(O)cc21 C19H26NO2 1 Marvin 26.1 7 2026-09-18 +C11795 InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12?,17-,19+/m0/s1 C19H26NO2 1 Marvin 26.1 7 2026-09-18 +C11795 InChIKey SEJUQQOPVAUETF-SCTOPSOGSA-O Marvin 26.1 7 2026-09-18 +C11796 SMILE CN([C@@H]1CCCC[C@H]1[NH+]1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 C19H27Cl2N2O 1 Marvin 26.1 7 2026-09-18 +C11796 InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18-/m1/s1 C19H27Cl2N2O 1 Marvin 26.1 7 2026-09-18 +C11796 InChIKey VQLPLYSROCPWFF-QZTJIDSGSA-O Marvin 26.1 7 2026-09-18 +C11797 SMILE CN1C(CN=C(O)c2ccsc2)CN=C(c2ccccc2F)c2ccccc12 C22H20FN3OS 0 Marvin 26.1 7 2026-09-18 +C11797 InChI InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27) C22H20FN3OS 0 Marvin 26.1 7 2026-09-18 +C11797 InChIKey NPGABYHTDVGGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11798 SMILE COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1 C17H24N3O 1 Marvin 26.1 7 2026-09-18 +C11798 InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1 C17H24N3O 1 Marvin 26.1 7 2026-09-18 +C11798 InChIKey YECBIJXISLIIDS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11799 SMILE C[NH+]=C([S-])NCCCc1c[nH+]c[nH]1 C8H15N4S 1 Marvin 26.1 7 2026-09-18 +C11799 InChI InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)/p+1 C8H15N4S 1 Marvin 26.1 7 2026-09-18 +C11799 InChIKey RGIDMSNTKAZSFO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11800 SMILE C[NH+]=C([S-])NCCSCc1cnc[nH]1 C8H14N4S2 0 Marvin 26.1 7 2026-09-18 +C11800 InChI InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13) C8H14N4S2 0 Marvin 26.1 7 2026-09-18 +C11800 InChIKey XOJHLCFQADZPHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11801 SMILE C[NH+]=C([S-])NCCCCc1[nH]c[nH+]c1C C10H19N4S 1 Marvin 26.1 7 2026-09-18 +C11801 InChI InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)/p+1 C10H19N4S 1 Marvin 26.1 7 2026-09-18 +C11801 InChIKey UKUMBWIAJWVEDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11802 SMILE C[NH+]=C([S-])NCCOCc1cnc[nH]1 C8H14N4OS 0 Marvin 26.1 7 2026-09-18 +C11802 InChI InChI=1S/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14) C8H14N4OS 0 Marvin 26.1 7 2026-09-18 +C11802 InChIKey QQUBTDIFERAUKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11803 SMILE Cc1[nH+]c[nH]c1CSCC[NH+]=C1NC=C(Cc2ccc3OCOc3c2)C([O-])=N1 C19H22N5O3S 1 Marvin 26.1 7 2026-09-18 +C11803 InChI InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)/p+1 C19H22N5O3S 1 Marvin 26.1 7 2026-09-18 +C11803 InChIKey YTBDPHYVGACIPC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11804 SMILE CN1[N-]C(=[NH2+])NC1=[NH+]CCCOc1cccc(C[NH+]2CCCCC2)c1 C18H30N6O 2 Marvin 26.1 7 2026-09-18 +C11804 InChI InChI=1S/C18H27N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2-,19,20,21,22)/q-1/p+3 C18H30N6O 2 Marvin 26.1 7 2026-09-18 +C11804 InChIKey NLCIHSZNORGEEV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C11805 SMILE CN1NC(CO)=NC1=[NH+]CCCOc1cccc(C[NH+]2CCCCC2)c1 C19H31N5O2 2 Marvin 26.1 7 2026-09-18 +C11805 InChI InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/p+2 C19H31N5O2 2 Marvin 26.1 7 2026-09-18 +C11805 InChIKey VTLNPNNUIJHJQB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C11806 SMILE COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC C16H15F2N3O4S 0 Marvin 26.1 7 2026-09-18 +C11806 InChI InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) C16H15F2N3O4S 0 Marvin 26.1 7 2026-09-18 +C11806 InChIKey IQPSEEYGBUAQFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11807 SMILE C\C=C1\CN2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 +C11807 InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 +C11807 InChIKey CLDVMRAEPFQOSD-WEOXKLFPSA-N Marvin 26.1 7 2026-09-18 +C11808 SMILE C\C=C1\[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C11808 InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C11808 InChIKey DRMGJVPVCAJMDJ-OEJJZAABSA-N Marvin 26.1 7 2026-09-18 +C11809 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +C11809 InChI InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +C11809 InChIKey VAOXSMUPPRUEKF-VFHMDEBLSA-N Marvin 26.1 7 2026-09-18 +C11810 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 +C11810 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15?,16-,17+,18+,19+/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 +C11810 InChIKey HIOAYNMZFIHQNS-DKPBEWKJSA-N Marvin 26.1 7 2026-09-18 +C11811 SMILE C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O C5H9O8P2 -3 Marvin 26.1 7 2026-09-18 +C11811 InChI InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ C5H9O8P2 -3 Marvin 26.1 7 2026-09-18 +C11811 InChIKey MDSIZRKJVDMQOQ-GORDUTHDSA-K Marvin 26.1 7 2026-09-18 +C11812 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC4OC14)[C@@H]23 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +C11812 InChI InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/p+1/t16?,18?,20-,21+,22-/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +C11812 InChIKey YKTXUUJZENEUGL-MKHRZCKRSA-O Marvin 26.1 7 2026-09-18 +C11813 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C24H29NO10 0 Marvin 26.1 7 2026-09-18 +C11813 InChI InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 C24H29NO10 0 Marvin 26.1 7 2026-09-18 +C11813 InChIKey ODZVWJRTEQQVCO-RJRDEGSCSA-N Marvin 26.1 7 2026-09-18 +C11814 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C24H29NO10 0 Marvin 26.1 7 2026-09-18 +C11814 InChI InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1 C24H29NO10 0 Marvin 26.1 7 2026-09-18 +C11814 InChIKey ODZVWJRTEQQVCO-ICBTVIENSA-N Marvin 26.1 7 2026-09-18 +C11815 SMILE COc1cc2CCN3[C@@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O C25H31NO10 0 Marvin 26.1 7 2026-09-18 +C11815 InChI InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H31NO10 0 Marvin 26.1 7 2026-09-18 +C11815 InChIKey BCYNGTTVQNJTCV-ONGZBVEHSA-N Marvin 26.1 7 2026-09-18 +C11816 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O C19H28NO3 1 Marvin 26.1 7 2026-09-18 +C11816 InChI InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-18 +C11816 InChIKey BBVFHYCHEWCGBH-ZQIUZPCESA-O Marvin 26.1 7 2026-09-18 +C11817 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 C29H39N3O2 2 Marvin 26.1 7 2026-09-18 +C11817 InChI InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1 C29H39N3O2 2 Marvin 26.1 7 2026-09-18 +C11817 InChIKey AVJZNOIWPGXYKM-LXFCCGDJSA-P Marvin 26.1 7 2026-09-18 +C11818 SMILE COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +C11818 InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +C11818 InChIKey VZTUIEROBZXUFA-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +C11819 SMILE CC1(C)Oc2ccc(cc2C(C1O)N1CCCC1=O)C#N C16H18N2O3 0 Marvin 26.1 7 2026-09-18 +C11819 InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3 C16H18N2O3 0 Marvin 26.1 7 2026-09-18 +C11819 InChIKey TVZCRIROJQEVOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11820 SMILE CC([NH3+])(Cc1cccc(O)c1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C11820 InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14) C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C11820 InChIKey CAHPJJJZLQXPKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11821 SMILE OC12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 +C11821 InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 +C11821 InChIKey LTQYPAVLAYVKTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11822 SMILE [NH3+][C@@H](C=O)C([O-])=O C3H5NO3 0 Marvin 26.1 7 2026-09-18 +C11822 InChI InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C3H5NO3 0 Marvin 26.1 7 2026-09-18 +C11822 InChIKey XMTCKNXTTXDPJX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C11823 SMILE OC(=O)\C=C\[*] C3H3O2 0 Marvin 26.1 7 2026-09-18 +C11825 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +C11825 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +C11825 InChIKey AURFZBICLPNKBZ-GRWISUQFSA-N Marvin 26.1 7 2026-09-18 +C11829 SMILE [Mg++].COC(=O)CC(O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11829 InChI InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11829 InChIKey UBPLCKJFMHIAGQ-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 +C11830 SMILE [Mg++].COC(=O)CC(=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11830 InChI InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,36-37H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11830 InChIKey BVGBWSMMSZLCOP-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 +C11831 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(CCC([O-])=O)c6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C35H31MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11831 InChI InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31,36-37H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 C35H31MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11831 InChIKey AGAKUMCPFPALHX-KKNVGXODSA-M Marvin 26.1 7 2026-09-18 +C11832 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC([O-])=O)[C@@H]6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11832 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31,36-37H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t17-,21-,31+;/m0./s1 C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 +C11832 InChIKey KJQSADGHCIJNML-OFRAGYPNSA-M Marvin 26.1 7 2026-09-18 +C11833 SMILE OC\C=C1\O[C@@H]2CC(=O)N2[C@H]1C([O-])=O C8H8NO5 -1 Marvin 26.1 7 2026-09-18 +C11833 InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1+/t6-,7-/m1/s1 C8H8NO5 -1 Marvin 26.1 7 2026-09-18 +C11833 InChIKey HZZVJAQRINQKSD-INJCQMSSSA-M Marvin 26.1 7 2026-09-18 +C11834 SMILE OCc1ccc(OCc2ccccc2)cc1 C14H14O2 0 Marvin 26.1 7 2026-09-18 +C11834 InChI InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2 C14H14O2 0 Marvin 26.1 7 2026-09-18 +C11834 InChIKey OEBIVOHKFYSBPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11837 SMILE CCCC([O-])=N[C@H]1CCOC1=O C8H12NO3 -1 Marvin 26.1 7 2026-09-18 +C11837 InChI InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C8H12NO3 -1 Marvin 26.1 7 2026-09-18 +C11837 InChIKey VFFNZZXXTGXBOG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C11838 SMILE CC(=O)C(=O)[C@@H](O)CO C5H8O4 0 Marvin 26.1 7 2026-09-18 +C11838 InChI InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +C11838 InChIKey UYTRITJAZOPLCZ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C11839 SMILE CCCC(=O)CC([O-])=NC1CCOC1=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +C11839 InChI InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/p-1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +C11839 InChIKey YRYOXRMDHALAFL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11840 SMILE CCCCCCCCCC(=O)CC([O-])=NC1CCOC1=O C16H26NO4 -1 Marvin 26.1 7 2026-09-18 +C11840 InChI InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/p-1 C16H26NO4 -1 Marvin 26.1 7 2026-09-18 +C11840 InChIKey PHSRRHGYXQCRPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11841 SMILE CCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C12H18NO4 -1 Marvin 26.1 7 2026-09-18 +C11841 InChI InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/p-1/t10-/m0/s1 C12H18NO4 -1 Marvin 26.1 7 2026-09-18 +C11841 InChIKey FXCMGCFNLNFLSH-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +C11842 SMILE C[C@H](O)CC([O-])=NC1CCOC1=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +C11842 InChI InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/p-1/t5-,6?/m0/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +C11842 InChIKey FIXDIFPJOFIIEC-ZBHICJROSA-M Marvin 26.1 7 2026-09-18 +C11843 SMILE CCCC([O-])=NC(CCO)C([O-])=O C8H13NO4 -2 Marvin 26.1 7 2026-09-18 +C11843 InChI InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-2 C8H13NO4 -2 Marvin 26.1 7 2026-09-18 +C11843 InChIKey FWULQXYJOANGSS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C11844 SMILE CCCCCCC([O-])=N[C@H]1CCOC1=O C11H18NO3 -1 Marvin 26.1 7 2026-09-18 +C11844 InChI InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 C11H18NO3 -1 Marvin 26.1 7 2026-09-18 +C11844 InChIKey FTMZLSDESAOPSZ-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +C11845 SMILE CCCCCC\C=C/CCCC(O)CC([O-])=N[C@H]1CCOC1=O C18H30NO4 -1 Marvin 26.1 7 2026-09-18 +C11845 InChI InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/p-1/b8-7-/t15?,16-/m0/s1 C18H30NO4 -1 Marvin 26.1 7 2026-09-18 +C11845 InChIKey GFSFGXWHLLUVRK-UPVLWJCGSA-M Marvin 26.1 7 2026-09-18 +C11846 SMILE CC(C)[C@@H]1[NH+]=C(O)C(=C)N=C1[O-] C8H12N2O2 0 Marvin 26.1 7 2026-09-18 +C11846 InChI InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1 C8H12N2O2 0 Marvin 26.1 7 2026-09-18 +C11846 InChIKey NFYRGJUKSGFWQF-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +C11847 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C11847 InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/p-1/t11-,12-/m0/s1 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C11847 InChIKey QZBUWPVZSXDWSB-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +C11848 SMILE CCCCCCCC1=C(O)C(=O)c2ccccc2[NH2+]1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +C11848 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +C11848 InChIKey CEIUIHOQDSVZJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C11849 SMILE CCCCCCCCCCCCCC(O)CC(=O)OC C17H34O3 0 Marvin 26.1 7 2026-09-18 +C11849 InChI InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 C17H34O3 0 Marvin 26.1 7 2026-09-18 +C11849 InChIKey YBTWUESFQWFDMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11850 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C55H72MgN4O5 2 Marvin 26.1 7 2026-09-18 +C11850 InChI InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41,51,56-57H,1-2,15-25,27H2,3-12H3;/q;+2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,37+,41+,51-;/m1./s1 C55H72MgN4O5 2 Marvin 26.1 7 2026-09-18 +C11850 InChIKey QHTXMWBPPLHPHC-AELXDTJTSA-N Marvin 26.1 7 2026-09-18 +C11851 SMILE [Zn++].CC[C@@H]1[C@@H](C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77N4O6Zn 3 Marvin 26.1 7 2026-09-18 +C11851 InChI InChI=1S/C55H76N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C55H77N4O6Zn 3 Marvin 26.1 7 2026-09-18 +C11851 InChIKey TVNQYAQVUNMUPV-KZXWMCSVSA-O Marvin 26.1 7 2026-09-18 +C11853 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +C11853 InChI InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +C11853 InChIKey YMDYUWHAQBYOMU-HYAYUQHRSA-M Marvin 26.1 7 2026-09-18 +C11854 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O5 -2 Marvin 26.1 7 2026-09-18 +C11854 InChI InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t10-,13+,14-,15-,18-,19+/m1/s1 C19H20O5 -2 Marvin 26.1 7 2026-09-18 +C11854 InChIKey JBJGOHHQQSPYTO-BLMVKCSQSA-L Marvin 26.1 7 2026-09-18 +C11855 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-18 +C11855 InChI InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-18 +C11855 InChIKey CFYSKMXAQIWPNE-SBECISRQSA-L Marvin 26.1 7 2026-09-18 +C11856 SMILE C[C@@]12[C@H]3O[C@H]3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O6 -1 Marvin 26.1 7 2026-09-18 +C11856 InChI InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 +C11856 InChIKey XNBWKKYPKJHUKD-AXLMTQBOSA-M Marvin 26.1 7 2026-09-18 +C11857 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 +C11857 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 +C11857 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-18 +C11858 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +C11858 InChI InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +C11858 InChIKey NJEWNTGSXKRWKA-MJPABCAUSA-L Marvin 26.1 7 2026-09-18 +C11859 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 +C11859 InChI InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 +C11859 InChIKey UAKKWAVFAPTAOA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 +C11860 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +C11860 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +C11860 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 +C11861 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-18 +C11861 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-18 +C11861 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 +C11862 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 +C11862 InChI InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 +C11862 InChIKey JZBLVVPDEDCVQA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 +C11863 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-18 +C11863 InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-18 +C11863 InChIKey MHVYWTXXZIFXDT-PKZSZHAESA-M Marvin 26.1 7 2026-09-18 +C11864 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +C11864 InChI InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +C11864 InChIKey RSQSQJNRHICNNH-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 +C11865 SMILE C[C@@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 +C11865 InChI InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +C11865 InChIKey HHDWSDSMWJQURA-GBNXXHSSSA-M Marvin 26.1 7 2026-09-18 +C11866 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O4 -1 Marvin 26.1 7 2026-09-18 +C11866 InChI InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H21O4 -1 Marvin 26.1 7 2026-09-18 +C11866 InChIKey NJHXRWOUQCGQAV-PKZSZHAESA-M Marvin 26.1 7 2026-09-18 +C11867 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +C11867 InChI InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +C11867 InChIKey SEEGHKWOBVVBTQ-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 +C11868 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@H](O)[C@@H]1O)OC2=O)C(=C)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +C11868 InChI InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17-,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +C11868 InChIKey IGZIQAJJXGRAJF-OQAXFVLUSA-M Marvin 26.1 7 2026-09-18 +C11869 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-18 +C11869 InChI InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t9-,11+,13-,14-,15+,18+,19+/m1/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-18 +C11869 InChIKey ZHUFJGRQVHLFRM-ONBGMUNTSA-L Marvin 26.1 7 2026-09-18 +C11870 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C([O-])=O C19H20O7 -2 Marvin 26.1 7 2026-09-18 +C11870 InChI InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 C19H20O7 -2 Marvin 26.1 7 2026-09-18 +C11870 InChIKey NAOFYNMJUGRAFS-UWSJOQIXSA-L Marvin 26.1 7 2026-09-18 +C11871 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O5 -1 Marvin 26.1 7 2026-09-18 +C11871 InChI InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +C11871 InChIKey ZOWHLBOPCIHIHW-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 +C11872 SMILE C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-18 +C11872 InChI InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +C11872 InChIKey TUJQVRFWMWRMIO-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 +C11873 SMILE C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O C20H30O 0 Marvin 26.1 7 2026-09-18 +C11873 InChI InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +C11873 InChIKey JCAVDWHQNFTFBW-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 +C11874 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C11874 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C11874 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-18 +C11875 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C11875 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C11875 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-18 +C11876 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C11876 InChI InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C11876 InChIKey MXCZWKLLVGCJTB-MFOCMZDKSA-M Marvin 26.1 7 2026-09-18 +C11877 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +C11877 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C11877 InChIKey XDSYKASBVOZOAG-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 +C11878 SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-18 +C11878 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C11878 InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 +C11879 SMILE 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InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C11902 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-18 +C11903 SMILE CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H50N2O 0 Marvin 26.1 7 2026-09-18 +C11903 InChI InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H50N2O 0 Marvin 26.1 7 2026-09-18 +C11903 InChIKey VRHMBACMYZITGD-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 +C11904 SMILE CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H52N2O 0 Marvin 26.1 7 2026-09-18 +C11904 InChI InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H52N2O 0 Marvin 26.1 7 2026-09-18 +C11904 InChIKey LNCNNIYZOUNGMU-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 +C11905 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +C11905 InChI InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/p-1/t13-,14-,15-,17-,18+,19+,20-/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +C11905 InChIKey DHEPJQQWDJWPJY-XQIDNCIUSA-M Marvin 26.1 7 2026-09-18 +C11906 SMILE [Na+].[O-][As]=O AsNaO2 0 Marvin 26.1 7 2026-09-18 +C11906 InChI InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 AsNaO2 0 Marvin 26.1 7 2026-09-18 +C11906 InChIKey PTLRDCMBXHILCL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11907 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11907 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11907 InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-18 +C11908 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11908 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11908 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-18 +C11909 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11909 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11909 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-18 +C11910 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C11910 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C11910 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-18 +C11911 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C11911 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C11911 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-18 +C11912 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11912 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11912 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-18 +C11913 SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC C8H16O5 0 Marvin 26.1 7 2026-09-18 +C11913 InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 +C11913 InChIKey SXWBIRCAXZNEGK-RTRLPJTCSA-N Marvin 26.1 7 2026-09-18 +C11915 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11915 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,17+/m0/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11915 InChIKey JOZTVKXGCLUNKC-DHBRWODKSA-K Marvin 26.1 7 2026-09-18 +C11916 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11916 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11916 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-18 +C11917 SMILE COC(C)(CC=O)[C@@H](O)[C@H](C)O C8H16O4 0 Marvin 26.1 7 2026-09-18 +C11917 InChI InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1 C8H16O4 0 Marvin 26.1 7 2026-09-18 +C11917 InChIKey AJSDVNKVGFVAQU-BIIVOSGPSA-N Marvin 26.1 7 2026-09-18 +C11918 SMILE CC1=C(O)C(=O)C=CO1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C11918 InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C11918 InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11919 SMILE C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C11919 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C11919 InChIKey XPIWJCQKSXFPJI-AUZYSZHDSA-L Marvin 26.1 7 2026-09-18 +C11920 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11920 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11920 InChIKey GLUZBIYLBPDBPE-LITXJTQSSA-K Marvin 26.1 7 2026-09-18 +C11921 SMILE CO[C@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@@H](C)[C@@H]1O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11921 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/p-3/t9-,10-,11-,12+,13+,14+,15-/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11921 InChIKey KXTSABXLDGUXAE-BNESJGNISA-K Marvin 26.1 7 2026-09-18 +C11922 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11922 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11922 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-18 +C11923 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11923 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11923 InChIKey GLUZBIYLBPDBPE-XPGNYHPSSA-K Marvin 26.1 7 2026-09-18 +C11924 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 +C11924 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 +C11924 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11925 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11925 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11925 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-18 +C11926 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11926 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C11926 InChIKey PSXWNITXWWECNY-MCPUFDOLSA-K Marvin 26.1 7 2026-09-18 +C11927 SMILE C[C@@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11927 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11927 InChIKey AONILRCSLAIOQE-DVWMECQTSA-K Marvin 26.1 7 2026-09-18 +C11928 SMILE C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11928 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10+,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11928 InChIKey AONILRCSLAIOQE-KISRQWFGSA-K Marvin 26.1 7 2026-09-18 +C11929 SMILE CC(=C)C1CCC(=CC1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C11929 InChI InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C11929 InChIKey OXKCUIYSFSJEKA-GIOVMEBGSA-I Marvin 26.1 7 2026-09-18 +C11930 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11930 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11930 InChIKey QWDIAMULKXKCNE-NJIBTWPXSA-K Marvin 26.1 7 2026-09-18 +C11931 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11931 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11931 InChIKey QWDIAMULKXKCNE-MAMCYAMTSA-K Marvin 26.1 7 2026-09-18 +C11932 SMILE C[C@@H]1O[C@@H](CC(=O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11932 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+,14-/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C11932 InChIKey CZNNQWMLAHSKRA-NVAFIHLTSA-K Marvin 26.1 7 2026-09-18 +C11933 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11933 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C11933 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-18 +C11934 SMILE CC(=C)C1CCC(C(O)C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11934 InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11934 InChIKey MHSFKYBKMYLOCI-IFBDJYIYSA-I Marvin 26.1 7 2026-09-18 +C11935 SMILE CC(=C)C1CCC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C(=O)C1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11935 InChI InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11935 InChIKey RTPWRCREAVUAOI-KSYPWXJLSA-I Marvin 26.1 7 2026-09-18 +C11936 SMILE CC(=C)C(CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)CC([O-])=O C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C11936 InChI InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C11936 InChIKey AAKIIQMDPGWYFD-IHEBCORQSA-H Marvin 26.1 7 2026-09-18 +C11937 SMILE CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C11937 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C11937 InChIKey JEQLRDRDFLXSHY-SCZZXKLOSA-N Marvin 26.1 7 2026-09-18 +C11938 SMILE CC1(C)C2CC1C(CO)=CC2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C11938 InChI InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +C11938 InChIKey RXBQNMWIQKOSCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11939 SMILE CC1(C)C2CC1C(C=O)=CC2 C10H14O 0 Marvin 26.1 7 2026-09-18 +C11939 InChI InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C11939 InChIKey KMRMUZKLFIEVAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11940 SMILE CC1(C)C2CC1C(=CC2)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 +C11940 InChI InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 +C11940 InChIKey XPHVDOXZJRTIMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C11941 SMILE CC1(C)C2CC1C(=C)C(O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C11941 InChI InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +C11941 InChIKey LCYXQUJDODZYIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C11942 SMILE CC(C)C(=C)C\C=C(/C)C=O C10H16O 0 Marvin 26.1 7 2026-09-18 +C11942 InChI InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+ C10H16O 0 Marvin 26.1 7 2026-09-18 +C11942 InChIKey KDMDLRXLBMMBSU-WEVVVXLNSA-N Marvin 26.1 7 2026-09-18 +C11943 SMILE CC(C)C(=C)C\C=C(/C)C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 +C11943 InChI InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6+ C10H15O2 -1 Marvin 26.1 7 2026-09-18 +C11943 InChIKey HZNKOKJSWBRPRJ-RMKNXTFCSA-M Marvin 26.1 7 2026-09-18 +C11944 SMILE CC(C)C(=C)C\C=C(\C)C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 +C11944 InChI InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6- C10H15O2 -1 Marvin 26.1 7 2026-09-18 +C11944 InChIKey HZNKOKJSWBRPRJ-TWGQIWQCSA-M Marvin 26.1 7 2026-09-18 +C11945 SMILE CC(C)C(=C)C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C11945 InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-8+/t20-,23-,24-,25+,29-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C11945 InChIKey MPYXOYHSKAAPLW-AVJOVGNRSA-I Marvin 26.1 7 2026-09-18 +C11946 SMILE CC(C)C(=C)C\C=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C11946 InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-8-/t20-,23-,24-,25+,29-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C11946 InChIKey MPYXOYHSKAAPLW-NXIRUBHOSA-I Marvin 26.1 7 2026-09-18 +C11947 SMILE CC(C)C(=C)CC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11947 InChI InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11947 InChIKey LQMGDAUBYDSVAK-VEQIRKQXSA-I Marvin 26.1 7 2026-09-18 +C11948 SMILE CC(C)C(=C)CC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C11948 InChI 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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO6 1 Marvin 26.1 7 2026-09-18 +C11994 InChI InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 C25H44NO6 1 Marvin 26.1 7 2026-09-18 +C11994 InChIKey DZGHWPQKGWXOHD-NHLONWFASA-O Marvin 26.1 7 2026-09-18 +C11995 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO7 1 Marvin 26.1 7 2026-09-18 +C11995 InChI InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1 C25H44NO7 1 Marvin 26.1 7 2026-09-18 +C11995 InChIKey UEIVQYHYALXCBD-OTUJEKPESA-O Marvin 26.1 7 2026-09-18 +C11996 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO7 1 Marvin 26.1 7 2026-09-18 +C11996 InChI InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1 C25H44NO7 1 Marvin 26.1 7 2026-09-18 +C11996 InChIKey HUKYPYXOBINMND-HYUJHOPRSA-O Marvin 26.1 7 2026-09-18 +C11997 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C20H32O5 0 Marvin 26.1 7 2026-09-18 +C11997 InChI InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 +C11997 InChIKey YFFOFFWSBYZSOI-HQWJGCFGSA-N Marvin 26.1 7 2026-09-18 +C11998 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO7 1 Marvin 26.1 7 2026-09-18 +C11998 InChI InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1 C28H48NO7 1 Marvin 26.1 7 2026-09-18 +C11998 InChIKey OXFYAOOMMKGGAI-JLTOUBQASA-O Marvin 26.1 7 2026-09-18 +C11999 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO8 1 Marvin 26.1 7 2026-09-18 +C11999 InChI InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 +C11999 InChIKey UZQBOFAUUTZOQE-VSLWXVDYSA-O Marvin 26.1 7 2026-09-18 +C12000 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O C23H38O5 0 Marvin 26.1 7 2026-09-18 +C12000 InChI InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1 C23H38O5 0 Marvin 26.1 7 2026-09-18 +C12000 InChIKey YJSXTLYNFBFHAT-HJOMEYPASA-N Marvin 26.1 7 2026-09-18 +C12001 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-18 +C12001 InChI InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-18 +C12001 InChIKey BMKVJAXXBOWJEE-BPFVPZITSA-O Marvin 26.1 7 2026-09-18 +C12002 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO C31H52NO10 1 Marvin 26.1 7 2026-09-18 +C12002 InChI InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO10 1 Marvin 26.1 7 2026-09-18 +C12002 InChIKey WGUJDBLMJBJUQU-VKRLOHBMSA-O Marvin 26.1 7 2026-09-18 +C12003 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C37H62NO14 1 Marvin 26.1 7 2026-09-18 +C12003 InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-18 +C12003 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O Marvin 26.1 7 2026-09-18 +C12006 SMILE CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2OS([O-])(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)C(=O)N(C)C1C([O-])=O)OC(=O)CC(C)CC([O-])=O C42H64N5O21S -3 Marvin 26.1 7 2026-09-18 +C12006 InChI InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/p-3/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1 C42H64N5O21S -3 Marvin 26.1 7 2026-09-18 +C12006 InChIKey LGBOBVYRTQDYBA-ZUGGQKJLSA-K Marvin 26.1 7 2026-09-18 +C12007 SMILE CSCCC([NH+]=C([O-])NC(Cc1cccc(O)c1)C([O-])=O)C([O-])=NC(C(C)N(C)C(=O)C([NH3+])Cc1cccc(O)c1)C(\[O-])=N/C=C1/C[C@@H](O)[C@@H](O1)N1C=CC([O-])=NC1=O C38H45N8O12S -3 Marvin 26.1 7 2026-09-18 +C12007 InChI InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/p-3/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1 C38H45N8O12S -3 Marvin 26.1 7 2026-09-18 +C12007 InChIKey LLINEOOFHRQODR-QQCWUGGYSA-K Marvin 26.1 7 2026-09-18 +C12008 SMILE CC(C)C\C=C\C=C/C(/[O-])=N/[C@@H](CC([O-])=N)C(O)=N[C@H]1[C@H](OC(=O)[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C(O)[C@@H](N=C(O)[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C([O-])[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(O)[C@H](N=C(O)[C@@H](N=C([O-])[C@H](N=C([O-])[C@@H](CCC[NH3+])N=C([O-])[C@H](N=C1O)c1ccc(O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc(O)cc1)[C@H](C)O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc([O-])c(Cl)c1)C(O)=N C119H144ClN21O40 -10 Marvin 26.1 7 2026-09-18 +C12008 InChI InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/p-10/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+/m1/s1 C119H144ClN21O40 -10 Marvin 26.1 7 2026-09-18 +C12008 InChIKey KGZHFKDNSAEOJX-WIFQYKSHSA-D Marvin 26.1 7 2026-09-18 +C12009 SMILE CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(c3)-c3cccnc3)C(=O)O[C@]12C)OC C43H66N5O10 1 Marvin 26.1 7 2026-09-18 +C12009 InChI InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/p+1/t25-,26-,27-,28+,29-,32+,33+,36-,37-,38-,40+,42-,43-/m1/s1 C43H66N5O10 1 Marvin 26.1 7 2026-09-18 +C12009 InChIKey LJVAJPDWBABPEJ-UJTBCPHMSA-O Marvin 26.1 7 2026-09-18 +C12011 SMILE CN(C)c1cc([NH+]=C([O-])C[NH+](C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C27H35N5O8 0 Marvin 26.1 7 2026-09-18 +C12011 InChI InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1 C27H35N5O8 0 Marvin 26.1 7 2026-09-18 +C12011 InChIKey CTFJMTPWQZXWGH-ISIOAQNYSA-N Marvin 26.1 7 2026-09-18 +C12012 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-18 +C12012 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-18 +C12012 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-18 +C12013 SMILE CCCCCCCCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NC1C(C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCC[NH3+])N=C([O-])CN=C1[O-])C(C)CC([O-])=O C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 +C12013 InChI InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-17/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1 C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 +C12013 InChIKey DOAKLVKFURWEDJ-OFNKPWESSA-A Marvin 26.1 7 2026-09-18 +C12014 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 +C12014 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 +C12014 InChIKey XJHXLMVKYIVZTE-LOALFDMRSA-J Marvin 26.1 7 2026-09-18 +C12016 SMILE [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 +C12016 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 +C12016 InChIKey HRGFAEUWEMDRRZ-QLRHZSCISA-F Marvin 26.1 7 2026-09-18 +C12017 SMILE CC(O)C1C2C(C)C(SC3NC(CS3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C21H21N3O7S2 -2 Marvin 26.1 7 2026-09-18 +C12017 InChI InChI=1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p-2 C21H21N3O7S2 -2 Marvin 26.1 7 2026-09-18 +C12017 InChIKey WQQHQJCEAFGLEA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12018 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3nc(cs3)-c3cc[n+](CC([O-])=N)cc3)=C(N2C1=O)C([O-])=O C20H19N4O5S2 -1 Marvin 26.1 7 2026-09-18 +C12018 InChI InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p-1/t9-,10-,14-,15-/m1/s1 C20H19N4O5S2 -1 Marvin 26.1 7 2026-09-18 +C12018 InChIKey RRTBMNWYYYTAEH-XEQNPHJVSA-M Marvin 26.1 7 2026-09-18 +C12019 SMILE CC(O)C1C2CC(=C(N2C1=O)C([O-])=O)c1ccc(cc1)-c1ccccc1 C21H18NO4 -1 Marvin 26.1 7 2026-09-18 +C12019 InChI InChI=1S/C21H19NO4/c1-12(23)18-17-11-16(19(21(25)26)22(17)20(18)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17-18,23H,11H2,1H3,(H,25,26)/p-1 C21H18NO4 -1 Marvin 26.1 7 2026-09-18 +C12019 InChIKey ANDVEUKOOBWYKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12020 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N=C([O-])O[C@]12C)OC\C=C\c1cnc2ccccc2c1 C42H59N3O10 0 Marvin 26.1 7 2026-09-18 +C12020 InChI InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1 C42H59N3O10 0 Marvin 26.1 7 2026-09-18 +C12020 InChIKey PENDGIOBPJLVBT-HMMOOPTJSA-N Marvin 26.1 7 2026-09-18 +C12021 SMILE C[C@@H]([NH3+])C(=O)OP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +C12021 InChI InChI=1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p-1/t2-/m1/s1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +C12021 InChIKey HNBPGMZUKDCQEE-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +C12022 SMILE C[C@@H]([NH3+])P(=O)(C[C@H](C)C([O-])=O)OP([O-])([O-])=O C6H13NO7P2 -2 Marvin 26.1 7 2026-09-18 +C12022 InChI InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-2/t4-,5-,15?/m0/s1 C6H13NO7P2 -2 Marvin 26.1 7 2026-09-18 +C12022 InChIKey BAIYWTZQRMCJBV-FMMPLYQGSA-L Marvin 26.1 7 2026-09-18 +C12023 SMILE CCCCCCCCCCCc1ccc(\C=C2\N=C(C=C2OC)c2ccc[nH]2)[nH]1 C25H35N3O 0 Marvin 26.1 7 2026-09-18 +C12023 InChI InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+ C25H35N3O 0 Marvin 26.1 7 2026-09-18 +C12023 InChIKey HIYSWASSDOXZLC-HKOYGPOVSA-N Marvin 26.1 7 2026-09-18 +C12024 SMILE CCCC1OC1C([O-])=N[C@@H](CO)C([O-])=N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C([O-])[C@@H](N=C([O-])[C@H](N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])c1ccc(O)cc1)[C@H](O)C([O-])=N)C(C)CC([O-])=O C67H64N14O26 -16 Marvin 26.1 7 2026-09-18 +C12024 InChI InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/p-16/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1 C67H64N14O26 -16 Marvin 26.1 7 2026-09-18 +C12024 InChIKey XBPJBGYZBLYHLT-WSMHCRMLSA-A Marvin 26.1 7 2026-09-18 +C12025 SMILE [NH3+]C(CCCC([NH3+])C([O-])=O)C(O)CC([O-])=O C9H18N2O5 0 Marvin 26.1 7 2026-09-18 +C12025 InChI InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16) C9H18N2O5 0 Marvin 26.1 7 2026-09-18 +C12025 InChIKey XMYUTJGBCFJNFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12026 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 +C12026 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 +C12026 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C12027 SMILE [NH3+][C@@H](CCCCCC(=O)C1CO1)C([O-])=O C10H17NO4 0 Marvin 26.1 7 2026-09-18 +C12027 InChI InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1 C10H17NO4 0 Marvin 26.1 7 2026-09-18 +C12027 InChIKey PFDHVDFPTKSEKN-JAVCKPHESA-N Marvin 26.1 7 2026-09-18 +C12029 SMILE C\C=C\C[C@@H](C)[C@@H](O)[C@H]([NH3+])C([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 +C12029 InChI InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-18 +C12029 InChIKey RPALEGQGCGCFCX-FIWMUJSFSA-N Marvin 26.1 7 2026-09-18 +C12030 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14 0 Marvin 26.1 7 2026-09-18 +C12032 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 +C12032 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30-,34-/m1/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 +C12032 InChIKey FJAQNRBDVKIIKK-LFLQOBSNSA-M Marvin 26.1 7 2026-09-18 +C12033 SMILE Nc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 +C12033 InChI InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 +C12033 InChIKey CMUHFUGDYMFHEI-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C12034 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH2+]Cc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2 C86H93Cl3N10O26 -4 Marvin 26.1 7 2026-09-18 +C12034 InChI InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/p-4/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 C86H93Cl3N10O26 -4 Marvin 26.1 7 2026-09-18 +C12034 InChIKey VHFGEBVPHAGQPI-LXKZPTCJSA-J Marvin 26.1 7 2026-09-18 +C12035 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH2+]Cc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C79H78Cl3N9O24 -6 Marvin 26.1 7 2026-09-18 +C12035 InChI InChI=1S/C79H84Cl3N9O24/c1-32(2)20-47(84-5)71(102)90-62-64(97)38-13-18-51(45(81)22-38)111-53-24-40-25-54(68(53)115-78-69(67(100)66(99)55(31-92)113-78)114-57-29-79(4,70(101)33(3)110-57)85-30-34-6-8-35(9-7-34)36-10-15-41(80)16-11-36)112-52-19-14-39(23-46(52)82)65(98)63-76(107)89-61(77(108)109)44-26-42(93)27-50(95)58(44)43-21-37(12-17-49(43)94)59(73(104)91-63)88-74(105)60(40)87-72(103)48(28-56(83)96)86-75(62)106/h6-19,21-27,32-33,47-48,55,57,59-67,69-70,78,84-85,92-95,97-101H,20,28-31H2,1-5H3,(H2,83,96)(H,86,106)(H,87,103)(H,88,105)(H,89,107)(H,90,102)(H,91,104)(H,108,109)/p-6/t33-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1 C79H78Cl3N9O24 -6 Marvin 26.1 7 2026-09-18 +C12035 InChIKey NUGCUVZKRIIKBF-CZABSZFKSA-H Marvin 26.1 7 2026-09-18 +C12036 SMILE C[C@@H]1O[C@H](C[C@](C)([NH2+]Cc2ccc(cc2)-c2ccc(Cl)cc2)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H]3c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1N=C([O-])[C@H](N=C3[O-])c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](N=C1[O-])C([O-])=O C72H66Cl3N8O23 -5 Marvin 26.1 7 2026-09-18 +C12036 InChI InChI=1S/C72H71Cl3N8O23/c1-28-64(93)72(2,78-26-29-3-5-30(6-4-29)31-7-12-36(73)13-8-31)25-51(101-28)105-63-61(92)60(91)49(27-84)104-71(63)106-62-47-20-35-21-48(62)103-46-16-11-34(19-41(46)75)59(90)57-69(98)82-56(70(99)100)39-22-37(85)23-44(87)52(39)38-17-32(9-14-43(38)86)54(67(96)83-57)81-68(97)55(35)80-65(94)42(24-50(76)88)79-66(95)53(77)58(89)33-10-15-45(102-47)40(74)18-33/h3-23,28,42,49,51,53-61,63-64,71,78,84-87,89-93H,24-27,77H2,1-2H3,(H2,76,88)(H,79,95)(H,80,94)(H,81,97)(H,82,98)(H,83,96)(H,99,100)/p-5/t28-,42-,49+,51-,53+,54+,55+,56-,57-,58+,59+,60+,61-,63+,64+,71-,72-/m0/s1 C72H66Cl3N8O23 -5 Marvin 26.1 7 2026-09-18 +C12036 InChIKey AAPHCFFPXJQKHX-XDMXBEBWSA-I Marvin 26.1 7 2026-09-18 +C12037 SMILE CN1C(SC[C@H]1C([O-])=O)[C@H]1CSC(=N1)c1ccccc1O C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 +C12037 InChI InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13?/m1/s1 C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 +C12037 InChIKey NYBZAGXTZXPYND-GDVCOKDOSA-M Marvin 26.1 7 2026-09-18 +C12038 SMILE CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C([O-])=O C21H26N3O4S3 -1 Marvin 26.1 7 2026-09-18 +C12038 InChI InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p-1/t12-,13+,15+,17?,21+/m0/s1 C21H26N3O4S3 -1 Marvin 26.1 7 2026-09-18 +C12038 InChIKey JHYVWAMMAMCUIR-VQNLDRKJSA-M Marvin 26.1 7 2026-09-18 +C12039 SMILE C[C@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 +C12039 InChI InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 +C12039 InChIKey XOZIUKBZLSUILX-GIQCAXHBSA-N Marvin 26.1 7 2026-09-18 +C12040 SMILE Cc1oc2nc1-c1nc(c(C)o1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC2CS1 C26H14N8O7S 0 Marvin 26.1 7 2026-09-18 +C12040 InChI InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3 C26H14N8O7S 0 Marvin 26.1 7 2026-09-18 +C12040 InChIKey YVSQVYZBDXIXCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12041 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](Cc2ccccc2)N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C C66H77N13O13 -10 Marvin 26.1 7 2026-09-18 +C12041 InChI InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/p-10/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1 C66H77N13O13 -10 Marvin 26.1 7 2026-09-18 +C12041 InChIKey GSXRBRIWJGAPDU-BBVRJQLQSA-D Marvin 26.1 7 2026-09-18 +C12042 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@H](CCC[NH3+])C([O-])=N[C@H]1Cc2ccc(OC(=O)[C@@H](N=C([O-])[C@@H](Cc3ccc(O)cc3)N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H]3CCCN3C(=O)[C@@H](C)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](N=C1[O-])[C@@H](C)O)[C@@H](C)CC)cc2 C72H99N12O20 -11 Marvin 26.1 7 2026-09-18 +C12042 InChI InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/p-11/t42-,43+,44+,48+,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1 C72H99N12O20 -11 Marvin 26.1 7 2026-09-18 +C12042 InChIKey CUOJDWBMJMRDHN-VIHUIGFUSA-C Marvin 26.1 7 2026-09-18 +C12043 SMILE CC(C)CCCCCCCCC[C@@H]1CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](CC(C)C)C(=O)O1 C53H84N7O13 -9 Marvin 26.1 7 2026-09-18 +C12043 InChI InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/p-9/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 C53H84N7O13 -9 Marvin 26.1 7 2026-09-18 +C12043 InChIKey NJGWOFRZMQRKHT-WGVNQGGSSA-E Marvin 26.1 7 2026-09-18 +C12044 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-18 +C12044 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-18 +C12044 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 +C12045 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 +C12045 InChI InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/p-1/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 +C12045 InChIKey OPQNCARIZFLNLF-JBHFWYGFSA-M Marvin 26.1 7 2026-09-18 +C12046 SMILE CC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C12046 InChI InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C12046 InChIKey GHOXVFYORXUCPY-PKMGYIMSSA-G Marvin 26.1 7 2026-09-18 +C12047 SMILE [Na].CO[C@H]1CC[C@@H](O[C@H]2C[C@@H](O[C@]3(O[C@H](C[C@@H]3C)[C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\C=C(/C)C(=O)[C@H](C)C[C@H](C)C([O-])=O)O2)O[C@H]1C C47H77NaO14 -1 Marvin 26.1 7 2026-09-18 +C12047 InChI InChI=1S/C47H78O14.Na.H/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42;;/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52);;/p-1/b24-17+;;/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+;;/m1../s1 C47H77NaO14 -1 Marvin 26.1 7 2026-09-18 +C12047 InChIKey CYGWTJMCJJCQOD-YIQDADEHSA-M Marvin 26.1 7 2026-09-18 +C12048 SMILE COC1=CC(=O)c2c(O)c3C(O)C4(Oc3c(O)c2C1=O)Oc1c(O)c2C(=O)OC(C)=Cc2cc1C1OC41 C25H16O12 0 Marvin 26.1 7 2026-09-18 +C12048 InChI InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3 C25H16O12 0 Marvin 26.1 7 2026-09-18 +C12048 InChIKey MRNNMFMPNANLHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12049 SMILE C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O C35H34NO12 1 Marvin 26.1 7 2026-09-18 +C12049 InChI InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/p+1/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 C35H34NO12 1 Marvin 26.1 7 2026-09-18 +C12049 InChIKey QZGIWPZCWHMVQL-UIYAJPBUSA-O Marvin 26.1 7 2026-09-18 +C12050 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 +C12050 InChI InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 +C12050 InChIKey UPADRKHAIMTUCC-JBNGTWNESA-M Marvin 26.1 7 2026-09-18 +C12051 SMILE C\C=C(/N=C(\O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)\C([O-])=N/C(=C\C)/c3nc(cs3)C(O)=N[C@H](C(C)C)c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)\C(\[O-])=N\C[C@H](C)O C48H45N13O9S6 -4 Marvin 26.1 7 2026-09-18 +C12051 InChI InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/p-4/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1 C48H45N13O9S6 -4 Marvin 26.1 7 2026-09-18 +C12051 InChIKey MQGFYNRGFWXAKA-GXSYYHJRSA-J Marvin 26.1 7 2026-09-18 +C12052 SMILE C\C=C(/N=C(\O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)\C([O-])=N/C(=C\C)/c3nc(cs3)C(O)=N[C@H](C(C)C)c3nc(cs3)C([O-])=N[C@@H](C(C)C)c3nc(cs3)-c2n1)\C(\[O-])=N\C[C@H](C)O C49H47N13O8S6 -4 Marvin 26.1 7 2026-09-18 +C12052 InChI InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/p-4/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1 C49H47N13O8S6 -4 Marvin 26.1 7 2026-09-18 +C12052 InChIKey IXZWXEVFYZMXCG-ZRBNMRFGSA-J Marvin 26.1 7 2026-09-18 +C12053 SMILE C\C=C1/N=C([O-])\[C@@H](N=C([O-])c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(COC(=O)C(O)C[C@@H](N=C([O-])c5csc/1n5)c1nc(cs1)C([O-])=N2)c4c3C)-c1nc(cs1)C(O)=NC(=C)C([O-])=N)[C@@H](C)O C51H38N13O12S6 -5 Marvin 26.1 7 2026-09-18 +C12053 InChI InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/p-5/b23-5-/t20-,25-,31+,33?,36+/m1/s1 C51H38N13O12S6 -5 Marvin 26.1 7 2026-09-18 +C12053 InChIKey OQAOHXRUMXWDLQ-HWXLCPHQSA-I Marvin 26.1 7 2026-09-18 +C12054 SMILE CCC(C)C1[NH2+][C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)OC(C)[C@@H]2N=C([O-])c3csc(n3)[C@H](N=C([O-])C3CSC(=N3)\C(=C\C)\N=C([O-])/[C@@H](N=C([O-])c3csc(n3)[C@@]3(CCC(=NC3c3csc2n3)c2nc(cs2)C(O)=NC(=C)C([O-])=NC(=C)C([O-])=[NH2+])N=C([O-])C(C)N=C([O-])C(=C)N=C([O-])C(C)N=C1[O-])[C@@H](C)O)C(C)(O)C(C)O)C(C)O C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 +C12054 InChI InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p-8/b38-15-/t26?,30?,31?,32?,33-,34?,35?,39-,45?,47?,48+,49+,51+,52?,53+,71?,72+/m1/s1 C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 +C12054 InChIKey NSFFHOGKXHRQEW-AWGSRIGVSA-F Marvin 26.1 7 2026-09-18 +C12055 SMILE CO[C@H]1N=C(O)c2nc(oc2C)\C(=C\C(C)O)\N=C([O-])/[C@@H](N=C([O-])c2csc(n2)-c2ccc(nc2-c2coc(n2)C(=C)N=C([O-])C(=C)N=C([O-])c2nc(oc2C)\C(=C\C)\N=C([O-])/c2csc1n2)C(=O)NC(=C)C([O-])=NC(=C)C([O-])=NC(=C)C([O-])=N)[C@@H](C)O C54H44N16O16S2 -8 Marvin 26.1 7 2026-09-18 +C12055 InChI InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/p-8/b29-12-,31-15-/t19?,25-,35+,52-/m1/s1 C54H44N16O16S2 -8 Marvin 26.1 7 2026-09-18 +C12055 InChIKey HLGFNEKJPGHMHW-WQQXHNPUSA-F Marvin 26.1 7 2026-09-18 +C12056 SMILE CCCCC[C@H](CC([O-])=NO)C([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 +C12056 InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/p-2/t14-,15+,17+/m1/s1 C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 +C12056 InChIKey XJLATMLVMSFZBN-VYDXJSESSA-L Marvin 26.1 7 2026-09-18 +C12057 SMILE C[C@H](N=C([O-])[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](N=C([O-])[C@@H]2[C@H](O)CCN2C(=O)C([NH3+])CO)C([O-])=N1)C([O-])=O C26H32N5O12S -3 Marvin 26.1 7 2026-09-18 +C12057 InChI InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/p-3/t11-,13?,14-,15-,16+,20-/m0/s1 C26H32N5O12S -3 Marvin 26.1 7 2026-09-18 +C12057 InChIKey HMHQWJDFNVJCHA-ZPGBQQFCSA-K Marvin 26.1 7 2026-09-18 +C12058 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-18 +C12058 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-18 +C12058 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-18 +C12059 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 +C12059 InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 +C12059 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12062 SMILE CN([C@@H](CCC[NH3+])C([O-])=[NH+]c1ccc2ccccc2c1)C(=O)[C@@H]([NH3+])Cc1ccccc1 C25H32N4O2 2 Marvin 26.1 7 2026-09-18 +C12062 InChI InChI=1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1 C25H32N4O2 2 Marvin 26.1 7 2026-09-18 +C12062 InChIKey WTQHFOVGYYYXQG-GOTSBHOMSA-P Marvin 26.1 7 2026-09-18 +C12064 SMILE CC(=O)Oc1cccc(O)c1 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C12064 InChI InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C12064 InChIKey ZZPKZRHERLGEKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12065 SMILE CC[NH+](CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@@H](C)CC3 C28H48NO4S 1 Marvin 26.1 7 2026-09-18 +C12065 InChI InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/p+1/t19?,20-,22+,24-,25-,26+,27-,28-/m0/s1 C28H48NO4S 1 Marvin 26.1 7 2026-09-18 +C12065 InChIKey UURAUHCOJAIIRQ-OTIUGTKVSA-O Marvin 26.1 7 2026-09-18 +C12066 SMILE CC(C)C([NH3+])C([O-])=NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)C(C)CC3 C31H52N2O5S 0 Marvin 26.1 7 2026-09-18 +C12066 InChI InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1 C31H52N2O5S 0 Marvin 26.1 7 2026-09-18 +C12066 InChIKey LLYYNOVSVPBRGV-NFQTWZMKSA-N Marvin 26.1 7 2026-09-18 +C12067 SMILE C[NH+](C)[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H18NO5 1 Marvin 26.1 7 2026-09-18 +C12067 InChI InChI=1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1 C8H18NO5 1 Marvin 26.1 7 2026-09-18 +C12067 InChIKey UNIOAPGQAGSMOR-PVFLNQBWSA-O Marvin 26.1 7 2026-09-18 +C12068 SMILE COCc1sc2nc1C(O)=NCC([O-])=NC(C(O)c1ccccc1)c1nc(cs1)-c1nc(cs1)-c1nc(ccc1-c1nc(cs1)C([O-])=NC(CC([O-])=NC)c1nc(c(C)s1)C([O-])=NC2C(C)C)-c1nc(cs1)C1=NC(CO1)C(=O)N1CCCC1C([O-])=N C56H50N15O10S6 -5 Marvin 26.1 7 2026-09-18 +C12068 InChI InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/p-5 C56H50N15O10S6 -5 Marvin 26.1 7 2026-09-18 +C12068 InChIKey JMDULECOHIXMNX-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +C12069 SMILE O\C=C\C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 +C12069 InChI InChI=1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/p-1/b2-1+ C3H3O3 -1 Marvin 26.1 7 2026-09-18 +C12069 InChIKey ZJKIBABOSPFBNO-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +C12070 SMILE CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\C=C\C=C\C=C\C(=O)C(C)C(O)C(C)C2C\C=C\C=C\C=C\C(O)C(=O)\C(C)=C\C=C\C(\C)=C\C(O)\C(C)=C/CC(=O)O2)[C@H](OC)[C@H]1O C47H66O13 0 Marvin 26.1 7 2026-09-18 +C12070 InChI 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26.1 7 2026-09-18 +C12073 InChI InChI=1S/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/b12-4-/t14-,17-,18-,19?,21+,22+/m0/s1 C22H24N2O3 0 Marvin 26.1 7 2026-09-18 +C12073 InChIKey CJRRQMKNRICNIF-NYDYYXIISA-N Marvin 26.1 7 2026-09-18 +C12075 SMILE C\C=C1\CN2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H25N2O 1 Marvin 26.1 7 2026-09-18 +C12075 InChI InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/p+1/b11-3-/t12-,15-,16-,17?,18-,19+,20+/m0/s1 C20H25N2O 1 Marvin 26.1 7 2026-09-18 +C12075 InChIKey VBEQZFNVRMPLSM-DTIPLSSUSA-O Marvin 26.1 7 2026-09-18 +C12076 SMILE C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12CC(=O)O3 C15H20O7 0 Marvin 26.1 7 2026-09-18 +C12076 InChI 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InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +C12092 InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 +C12093 SMILE CN1c2ccccc2C(=O)c2c(O)cc(O)cc12 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C12093 InChI InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C12093 InChIKey GDALETGZDYOOGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12095 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C30H26O13 0 Marvin 26.1 7 2026-09-18 +C12095 InChI 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CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC C43H69NO12 0 Marvin 26.1 7 2026-09-18 +C12102 InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 C43H69NO12 0 Marvin 26.1 7 2026-09-18 +C12102 InChIKey ZDQSOHOQTUFQEM-NURRSENYSA-N Marvin 26.1 7 2026-09-18 +C12103 SMILE [O-]C(=O)CCCCCCCCCCC1CCCCCC1 C18H33O2 -1 Marvin 26.1 7 2026-09-18 +C12103 InChI InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/p-1 C18H33O2 -1 Marvin 26.1 7 2026-09-18 +C12103 InChIKey OMZUUGOYASJZKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12104 SMILE [O-]C(=O)C1CCCCCC1 C8H13O2 -1 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InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12-,17-,18+,19-,20-/m1/s1 C20H24NO6 1 Marvin 26.1 7 2026-09-18 +C12171 InChIKey IUKYXZADSGGCJJ-UJXPUUNTSA-O Marvin 26.1 7 2026-09-18 +C12172 SMILE COc1ccc2C[NH+](C)C[C@H](O)[C@]34C=C[C@@H](O)C[C@H]3Oc1c24 C17H22NO4 1 Marvin 26.1 7 2026-09-18 +C12172 InChI InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/p+1/t11-,13+,14-,17-/m1/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-18 +C12172 InChIKey YLFKDWVECRVHGB-ABYLEIOUSA-O Marvin 26.1 7 2026-09-18 +C12173 SMILE COc1ccc2C[NH2+]CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C12173 InChI InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C12173 InChIKey AIXQQSTVOSFSMO-RBOXIYTFSA-O Marvin 26.1 7 2026-09-18 +C12174 SMILE CO[C@H]1C[C@@H]2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3O C17H20NO5 1 Marvin 26.1 7 2026-09-18 +C12174 InChI InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/t9-,14+,15+,16?,17+/m1/s1 C17H20NO5 1 Marvin 26.1 7 2026-09-18 +C12174 InChIKey ZSTPNQLNQBRLQF-MTJLQIHRSA-O Marvin 26.1 7 2026-09-18 +C12176 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-18 +C12176 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-18 +C12176 InChIKey MHOUUNHTVCQAIF-HRFOQIDISA-M Marvin 26.1 7 2026-09-18 +C12177 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H33NO6 0 Marvin 26.1 7 2026-09-18 +C12177 InChI InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 C25H33NO6 0 Marvin 26.1 7 2026-09-18 +C12177 InChIKey YGIOUPVSUFMGBC-DTHPZREMSA-N Marvin 26.1 7 2026-09-18 +C12178 SMILE CO[C@H]1C[C@@H]2[NH+](C)C[C@@H]3OC(=O)c4cc5OCOc5cc4[C@@]23C=C1 C18H20NO5 1 Marvin 26.1 7 2026-09-18 +C12178 InChI InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/p+1/t10-,15+,16+,18+/m1/s1 C18H20NO5 1 Marvin 26.1 7 2026-09-18 +C12178 InChIKey YEISBJOTHHFANE-NJVUAGGXSA-O Marvin 26.1 7 2026-09-18 +C12179 SMILE CO[C@H]1C[C@@H]2[NH+](C)C[C@]3(O)OCc4cc5OCOc5cc4[C@@]23C=C1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +C12182 InChI InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2 C14H9NO2 0 Marvin 26.1 7 2026-09-18 +C12182 InChIKey RFILRSDHWIIIMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12183 SMILE CO[C@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)Cc4cc5OCOc5cc4[C@@]23C=C1 C26H28N2O5 0 Marvin 26.1 7 2026-09-18 +C12183 InChI InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1 C26H28N2O5 0 Marvin 26.1 7 2026-09-18 +C12183 InChIKey MNZZTIOCKJEHEP-XVZHEKKHSA-N Marvin 26.1 7 2026-09-18 +C12184 SMILE CO[C@@H]1[C@@H](O)[C@@H]2[C@@H]3[NH+](CC=C3[C@H]1O)Cc1cc(OC)c(OC)cc21 C18H24NO5 1 Marvin 26.1 7 2026-09-18 +C12184 InChI InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15+,16+,17-,18-/m0/s1 C18H24NO5 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C16H20NO4 1 Marvin 26.1 7 2026-09-18 +C12187 InChIKey CKAHWDNDUGDSLE-ARLBYUKCSA-O Marvin 26.1 7 2026-09-18 +C12188 SMILE COc1cc2c[n+]3CCc4cccc(c34)c2cc1OC C17H16NO2 1 Marvin 26.1 7 2026-09-18 +C12188 InChI InChI=1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1 C17H16NO2 1 Marvin 26.1 7 2026-09-18 +C12188 InChIKey DYLVVAHQPYKZRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12189 SMILE [O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23 C16H11NO3 0 Marvin 26.1 7 2026-09-18 +C12189 InChI InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2 C16H11NO3 0 Marvin 26.1 7 2026-09-18 +C12189 InChIKey DFQOXFIPAAMFAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12190 SMILE COc1cc2[C@H]3[C@@H]4[NH+](C)CCC4=CC[C@H]3OC(=O)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12190 InChI InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/t13-,15-,16-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12190 InChIKey VLDOBKJPRUQEEC-FVQBIDKESA-O Marvin 26.1 7 2026-09-18 +C12191 SMILE CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1[C@@H]3O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12191 InChI InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16+,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12191 InChIKey VCFGXYUXSWZFDE-GEMNNEOKSA-O Marvin 26.1 7 2026-09-18 +C12192 SMILE CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1[C@H]3O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12192 InChI InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16-,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12192 InChIKey VCFGXYUXSWZFDE-SQBBPKDDSA-O Marvin 26.1 7 2026-09-18 +C12193 SMILE O[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +C12193 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +C12193 InChIKey RPAORVSEYNOMBR-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 +C12194 SMILE OC1C[NH+]2Cc3cc4OCOc4cc3[C@]11C=C[C@@H](O)C[C@H]21 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +C12194 InChI InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15?,16+/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +C12194 InChIKey KWAOMPWGIIXDPH-UJONCCOVSA-O Marvin 26.1 7 2026-09-18 +C12195 SMILE COc1cc2C[NH+]3CC[C@]4([C@H]5O[C@H]5CCC34)c2cc1OC C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C12195 InChI InChI=1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/t12-,15?,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +C12195 InChIKey RAWVDDAJSCCYHU-CSJRWYNFSA-O Marvin 26.1 7 2026-09-18 +C12196 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC C44H36N2O9 0 Marvin 26.1 7 2026-09-18 +C12196 InChI InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1 C44H36N2O9 0 Marvin 26.1 7 2026-09-18 +C12196 InChIKey MQZDOSAHCDNWQT-JHOUSYSJSA-N Marvin 26.1 7 2026-09-18 +C12197 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC C44H36N2O9 0 Marvin 26.1 7 2026-09-18 +C12197 InChI InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33-/m0/s1 C44H36N2O9 0 Marvin 26.1 7 2026-09-18 +C12197 InChIKey MQZDOSAHCDNWQT-LQJZCPKCSA-N Marvin 26.1 7 2026-09-18 +C12198 SMILE CN1C(CCO)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C22H19NO5 0 Marvin 26.1 7 2026-09-18 +C12198 InChI InChI=1S/C22H19NO5/c1-23-16(6-7-24)20-13(4-5-17-22(20)28-11-25-17)14-3-2-12-8-18-19(27-10-26-18)9-15(12)21(14)23/h2-5,8-9,16,24H,6-7,10-11H2,1H3 C22H19NO5 0 Marvin 26.1 7 2026-09-18 +C12198 InChIKey GSEHWAORUDPHTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12199 SMILE COC1Cc2ncc3cc4OCOc4cc3c2C=C1 C15H13NO3 0 Marvin 26.1 7 2026-09-18 +C12199 InChI InChI=1S/C15H13NO3/c1-17-10-2-3-11-12-6-15-14(18-8-19-15)4-9(12)7-16-13(11)5-10/h2-4,6-7,10H,5,8H2,1H3 C15H13NO3 0 Marvin 26.1 7 2026-09-18 +C12199 InChIKey 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InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1 C20H32O6 0 Marvin 26.1 7 2026-09-18 +C12202 InChIKey VWVDRJWACDDRKD-SECFAUQFSA-N Marvin 26.1 7 2026-09-18 +C12203 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(O)c1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C12203 InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t19-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C12203 InChIKey ILSPFIPSQSFPCN-VYBUCKLUSA-I Marvin 26.1 7 2026-09-18 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InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C16H17O8 -1 Marvin 26.1 7 2026-09-18 +C12208 InChIKey BMRSEYFENKXDIS-OTCYKTEZSA-M Marvin 26.1 7 2026-09-18 +C12210 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 +C12210 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 +C12210 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-18 +C12211 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +C12211 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +C12211 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-18 +C12212 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C12212 InChI InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C12212 InChIKey BQCCAEOLPYCBAE-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 +C12213 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C12213 InChI InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C12213 InChIKey FNLHPZUNSZDBLN-CBPJZXOFSA-M Marvin 26.1 7 2026-09-18 +C12214 SMILE [NH3+][C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC1(O)CO C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C12214 InChI InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +C12214 InChIKey KYORZMSTOXVELJ-VRPWFDPXSA-M Marvin 26.1 7 2026-09-18 +C12215 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C=[NH2+] C4H9NO6P -1 Marvin 26.1 7 2026-09-18 +C12215 InChI InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 C4H9NO6P -1 Marvin 26.1 7 2026-09-18 +C12215 InChIKey PXPUXFCEGUOIKX-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 +C12216 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)N(O)CCCCC(N=C([O-])C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC([O-])=NC1CCCCN(O)C1=O C44H67N5O10 -2 Marvin 26.1 7 2026-09-18 +C12216 InChI InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/p-2/b28-17+ C44H67N5O10 -2 Marvin 26.1 7 2026-09-18 +C12216 InChIKey DQMISKWZRFJSGS-OGLMXYFKSA-L Marvin 26.1 7 2026-09-18 +C12217 SMILE [Fe].[C]#N.[C]#N.[C]#N C3FeN3 0 Marvin 26.1 7 2026-09-18 +C12217 InChI InChI=1S/3CN.Fe/c3*1-2; C3FeN3 0 Marvin 26.1 7 2026-09-18 +C12217 InChIKey PANJMBIFGCKWBY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12218 SMILE [Fe].[C]#N.[C]#N C2FeN2 0 Marvin 26.1 7 2026-09-18 +C12218 InChI InChI=1S/2CN.Fe/c2*1-2; C2FeN2 0 Marvin 26.1 7 2026-09-18 +C12218 InChIKey NAVJNPDLSKEXSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12219 SMILE C[C@H]1OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1N=C([O-])CN=C(O)c1cccc(O)c1O C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 +C12219 InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/p-5/t16-,17-,18-,28+,29+,30+/m1/s1 C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 +C12219 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-I Marvin 26.1 7 2026-09-18 +C12220 SMILE OC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 +C12220 InChI InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 +C12220 InChIKey WNBVGSNESTZACV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +C12221 SMILE [NH3+]C[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H25N3O6 0 Marvin 26.1 7 2026-09-18 +C12221 InChI InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1 C20H25N3O6 0 Marvin 26.1 7 2026-09-18 +C12221 InChIKey QTARRKFUMCSVOF-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C12222 SMILE CN1C(=O)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H13NO5 0 Marvin 26.1 7 2026-09-18 +C12222 InChI InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3 C20H13NO5 0 Marvin 26.1 7 2026-09-18 +C12222 InChIKey UFHGABBBZRPRJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12223 SMILE COc1ccc2-c3ccc4cc(OC)c(OC)cc4c3N(C)[C@@H](CC([O-])=O)c2c1OC C24H24NO6 -1 Marvin 26.1 7 2026-09-18 +C12223 InChI InChI=1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/p-1/t17-/m0/s1 C24H24NO6 -1 Marvin 26.1 7 2026-09-18 +C12223 InChIKey ITTVQFYNAAJGHT-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +C12224 SMILE COc1ccc2-c3ccc4cc(OC)c(OC)cc4c3N(C)C(=O)c2c1OC C22H21NO5 0 Marvin 26.1 7 2026-09-18 +C12224 InChI InChI=1S/C22H21NO5/c1-23-20-14(7-6-12-10-17(26-3)18(27-4)11-15(12)20)13-8-9-16(25-2)21(28-5)19(13)22(23)24/h6-11H,1-5H3 C22H21NO5 0 Marvin 26.1 7 2026-09-18 +C12224 InChIKey OTYYIACHHIZJSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12225 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)C(=O)c2c1OC C21H17NO5 0 Marvin 26.1 7 2026-09-18 +C12225 InChI InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3 C21H17NO5 0 Marvin 26.1 7 2026-09-18 +C12225 InChIKey IHTXRYTWDARUKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12226 SMILE COc1ccc2c(cnc3c2ccc2cc4OCOc4cc32)c1OC C20H15NO4 0 Marvin 26.1 7 2026-09-18 +C12226 InChI InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3 C20H15NO4 0 Marvin 26.1 7 2026-09-18 +C12226 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C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +C12246 InChI InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/p-2/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +C12246 InChIKey DWSNNJANRGBGNU-SMGNAMCTSA-L Marvin 26.1 7 2026-09-18 +C12247 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-18 +C12247 InChI 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CKDCKFZTWLVMGR-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +C12263 SMILE COc1ccc(\C=C\OCC=C)cc1OC C13H16O3 0 Marvin 26.1 7 2026-09-18 +C12263 InChI InChI=1S/C13H16O3/c1-4-8-16-9-7-11-5-6-12(14-2)13(10-11)15-3/h4-7,9-10H,1,8H2,2-3H3/b9-7+ C13H16O3 0 Marvin 26.1 7 2026-09-18 +C12263 InChIKey LLOQMOYWWWKULV-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 +C12264 SMILE CO\C=C\c1cc2OCOc2cc1C([O-])=O C11H9O5 -1 Marvin 26.1 7 2026-09-18 +C12264 InChI InChI=1S/C11H10O5/c1-14-3-2-7-4-9-10(16-6-15-9)5-8(7)11(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1/b3-2+ C11H9O5 -1 Marvin 26.1 7 2026-09-18 +C12264 InChIKey VMSMVFCULXKAAA-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +C12265 SMILE CCC(C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC([*])OC1=O)C(C)C C42H70N8O12 -1 Marvin 26.1 7 2026-09-18 +C12266 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14 0 Marvin 26.1 7 2026-09-18 +C12267 SMILE CC(O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC1=O C37H50N10O15 -1 Marvin 26.1 7 2026-09-18 +C12268 SMILE C\C=C1/NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@H](COC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C([O-])=O)[C@H](O)CCl)NC(=O)CC(O)[*] C44H68ClN14O17 2 Marvin 26.1 7 2026-09-18 +C12269 SMILE C[NH2+][C@H](CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C12269 InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +C12269 InChIKey HOKKHZGPKSLGJE-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +C12270 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H11N2O8 -5 Marvin 26.1 7 2026-09-18 +C12270 InChI InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-5/t6-,7-/m0/s1 C11H11N2O8 -5 Marvin 26.1 7 2026-09-18 +C12270 InChIKey OPVPGKGADVGKTG-BQBZGAKWSA-I Marvin 26.1 7 2026-09-18 +C12271 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCc1ccc(O)c(O)c1 C28H40NO3 -1 Marvin 26.1 7 2026-09-18 +C12271 InChI InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/p-1/b7-6-,10-9-,13-12-,16-15- C28H40NO3 -1 Marvin 26.1 7 2026-09-18 +C12271 InChIKey MVVPIAAVGAWJNQ-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +C12272 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C26H42NO3 -1 Marvin 26.1 7 2026-09-18 +C12272 InChI 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C12H22CuO14 0 Marvin 26.1 7 2026-09-18 +C12278 InChI InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C12H22CuO14 0 Marvin 26.1 7 2026-09-18 +C12278 InChIKey OCUCCJIRFHNWBP-IYEMJOQQSA-L Marvin 26.1 7 2026-09-18 +C12280 SMILE CCCCCCC(C\C=C/CCCCCCCC(=O)OC)OC(C)=O C21H38O4 0 Marvin 26.1 7 2026-09-18 +C12280 InChI InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11- C21H38O4 0 Marvin 26.1 7 2026-09-18 +C12280 InChIKey CMOYPQWMTBSLJK-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 +C12283 SMILE [O-]C1=NS(=O)(=O)c2ccccc12 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 +C12283 InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 +C12283 InChIKey CVHZOJJKTDOEJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12284 SMILE [Na+].[O-]C1=NS(=O)(=O)c2ccccc12 C7H4NNaO3S 0 Marvin 26.1 7 2026-09-18 +C12284 InChI InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1 C7H4NNaO3S 0 Marvin 26.1 7 2026-09-18 +C12284 InChIKey WINXNKPZLFISPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12285 SMILE OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl C12H19Cl3O8 0 Marvin 26.1 7 2026-09-18 +C12285 InChI InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 C12H19Cl3O8 0 Marvin 26.1 7 2026-09-18 +C12285 InChIKey BAQAVOSOZGMPRM-QBMZZYIRSA-N Marvin 26.1 7 2026-09-18 +C12286 SMILE CC(=O)\C=C\C1C(C)=CCCC1(C)C C13H20O 0 Marvin 26.1 7 2026-09-18 +C12286 InChI InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ C13H20O 0 Marvin 26.1 7 2026-09-18 +C12286 InChIKey UZFLPKAIBPNNCA-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +C12287 SMILE CC(=O)\C=C\C1=C(C)CCCC1(C)C C13H20O 0 Marvin 26.1 7 2026-09-18 +C12287 InChI 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26.1 7 2026-09-18 +C12308 SMILE C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O5 -1 Marvin 26.1 7 2026-09-18 +C12308 InChI InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 +C12308 InChIKey KSBJAONOPKRVRR-YTJHIPEWSA-M Marvin 26.1 7 2026-09-18 +C12309 SMILE CC(O[*])c1cccc2nc3c(cc4N5c6cccc(C([O-])=O)c6Nc6cccc(C(C)c4c3nc12)c56)C([O-])=O C30H19N4O5 -2 Marvin 26.1 7 2026-09-18 +C12310 SMILE CC(OC(=O)c1c(C)cccc1O)c1cccc2nc3c(cc4N5c6cccc(C([O-])=O)c6Nc6cccc(C(C)c4c3nc12)c56)C([O-])=O C38H26N4O7 -2 Marvin 26.1 7 2026-09-18 +C12310 InChI InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/p-2 C38H26N4O7 -2 Marvin 26.1 7 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2026-09-18 +C12314 InChI InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2 C6H10O3 0 Marvin 26.1 7 2026-09-18 +C12314 InChIKey HUFRMAUWIZDZIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12316 SMILE O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +C12316 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +C12316 InChIKey CXQWRCVTCMQVQX-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 +C12317 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +C12317 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +C12317 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-18 +C12318 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12318 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-/m1/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12318 InChIKey IVWGOICUSBJICO-OJEZURLMSA-L Marvin 26.1 7 2026-09-18 +C12319 SMILE C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12319 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12319 InChIKey LXNLHPYBLNFMEH-XXXNSVIPSA-L Marvin 26.1 7 2026-09-18 +C12320 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12320 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,17-/m0/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12320 InChIKey LXNLHPYBLNFMEH-VRLCQRPESA-L Marvin 26.1 7 2026-09-18 +C12321 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12321 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12321 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-18 +C12322 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12322 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12322 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-18 +C12323 SMILE [NH3+][C@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C12323 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C12323 InChIKey LJCWONGJFPCTTL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C12324 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C12324 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C12324 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +C12325 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-18 +C12325 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-18 +C12325 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12326 SMILE COc1cc2CC[NH+]3Cc4c(CC3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C12326 InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +C12326 InChIKey KNWVMRVOBAFFMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12327 SMILE C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12327 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +C12327 InChIKey VHRSWCTVFBWHKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12328 SMILE COc1ccc(CC2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C12328 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C12328 InChIKey BHLYRWXGMIUIHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12329 SMILE COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C12329 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +C12329 InChIKey FVEMXQCEJGGXJB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12330 SMILE Oc1ccc2CC3N(CCc4cc(O)c(O)cc34)Cc2c1O C17H17NO4 0 Marvin 26.1 7 2026-09-18 +C12330 InChI InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2 C17H17NO4 0 Marvin 26.1 7 2026-09-18 +C12330 InChIKey TVKAUFJQMRSZFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12331 SMILE Oc1cc2CC[n+]3cc4c([O-])c(O)ccc4cc3-c2cc1O C17H13NO4 0 Marvin 26.1 7 2026-09-18 +C12331 InChI InChI=1S/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22) C17H13NO4 0 Marvin 26.1 7 2026-09-18 +C12331 InChIKey DAHMYCXNJSCLGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12332 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C26H31NO4 0 Marvin 26.1 7 2026-09-18 +C12332 InChI InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1 C26H31NO4 0 Marvin 26.1 7 2026-09-18 +C12332 InChIKey GBZJQQUISHXMFL-YNFQZBBQSA-N Marvin 26.1 7 2026-09-18 +C12333 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)[C@@]1(O)CC[C@H](O)CC1 C26H36NO6 -1 Marvin 26.1 7 2026-09-18 +C12333 InChI InChI=1S/C26H36NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32H,5,10-14H2,1-4H3/q-1/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1 C26H36NO6 -1 Marvin 26.1 7 2026-09-18 +C12333 InChIKey QQRXJJYMLPMZPS-FOBKFMRFSA-N Marvin 26.1 7 2026-09-18 +C12334 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(\O)=C1/C([O-])=NC(C(O)c2ccc(O)cc2)C1=O C26H32NO5 -1 Marvin 26.1 7 2026-09-18 +C12334 InChI InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/p-1/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1 C26H32NO5 -1 Marvin 26.1 7 2026-09-18 +C12334 InChIKey NKHVQSJVSMTQID-YNUTZCEOSA-M Marvin 26.1 7 2026-09-18 +C12335 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(\O)=C1/C([O-])=NC(Cc2ccc(O)cc2)C1=O C26H32NO4 -1 Marvin 26.1 7 2026-09-18 +C12335 InChI InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/p-1/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1 C26H32NO4 -1 Marvin 26.1 7 2026-09-18 +C12335 InChIKey OHRSQSHXRITGEV-WNHHMECXSA-M Marvin 26.1 7 2026-09-18 +C12336 SMILE COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)[NH2+][C@H](C)c2c1O C24H28NO3 1 Marvin 26.1 7 2026-09-18 +C12336 InChI InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/p+1/t14-,15-/m1/s1 C24H28NO3 1 Marvin 26.1 7 2026-09-18 +C12336 InChIKey MXIZZLBQRBAZEX-HUUCEWRRSA-O Marvin 26.1 7 2026-09-18 +C12337 SMILE COc1cc(C)c(-c2ccc(O)c3[C@@H](C)[NH2+][C@H](C)Cc23)c2cccc(O)c12 C23H26NO3 1 Marvin 26.1 7 2026-09-18 +C12337 InChI InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/t13-,14-/m1/s1 C23H26NO3 1 Marvin 26.1 7 2026-09-18 +C12337 InChIKey NALOMJPIDNQZKW-ZIAGYGMSSA-O Marvin 26.1 7 2026-09-18 +C12338 SMILE COc1cc(C)cc2c(ccc(O)c12)-c1c(O)cc(O)c2[C@@H](C)[NH2+][C@H](C)Cc12 C23H26NO4 1 Marvin 26.1 7 2026-09-18 +C12338 InChI InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/t12-,13-/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-18 +C12338 InChIKey JOXWHCNNDTWJPX-CHWSQXEVSA-O Marvin 26.1 7 2026-09-18 +C12339 SMILE COc1cc(CO)c(-c2ccc3C[C@@H](C)[NH2+][C@H](C)c3c2O)c2cccc(O)c12 C23H26NO4 1 Marvin 26.1 7 2026-09-18 +C12339 InChI InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/p+1/t12-,13-/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-18 +C12339 InChIKey ZQSUAGVTKAZDJV-CHWSQXEVSA-O Marvin 26.1 7 2026-09-18 +C12340 SMILE COc1cc2C[C@H](C)[NH+](C)[C@H](C)c2c(OC)c1-c1c(C)cc2cccc(OC)c2c1O C26H32NO4 1 Marvin 26.1 7 2026-09-18 +C12340 InChI InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/t15-,16+/m0/s1 C26H32NO4 1 Marvin 26.1 7 2026-09-18 +C12340 InChIKey BHQAJMGEYYHIGV-JKSUJKDBSA-O Marvin 26.1 7 2026-09-18 +C12341 SMILE COc1cc(C)cc2ccc(c(O)c12)-c1ccc2[C@@H](O)[C@@H](C)[NH2+][C@H](C)c2c1O C23H26NO4 1 Marvin 26.1 7 2026-09-18 +C12341 InChI InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/t12-,13-,21+/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-18 +C12341 InChIKey NNCITNDNYQWFCU-ZNLKAECVSA-O Marvin 26.1 7 2026-09-18 +C12342 SMILE COc1cc2C[C@H](C)[NH+](C)[C@H](C)c2c(OC)c1-c1ccc(OC)c2c(OC)cc(C)cc12 C27H34NO4 1 Marvin 26.1 7 2026-09-18 +C12342 InChI InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/t16-,17+/m0/s1 C27H34NO4 1 Marvin 26.1 7 2026-09-18 +C12342 InChIKey PMARDQMILVWQBL-DLBZAZTESA-O Marvin 26.1 7 2026-09-18 +C12343 SMILE C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O C11H12O3 0 Marvin 26.1 7 2026-09-18 +C12343 InChI InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 C11H12O3 0 Marvin 26.1 7 2026-09-18 +C12343 InChIKey YUPNHTWYVBHLMG-KSBSHMNSSA-N Marvin 26.1 7 2026-09-18 +C12344 SMILE Cc1cc(O)c2c(O)cccc2c1 C11H10O2 0 Marvin 26.1 7 2026-09-18 +C12344 InChI InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 +C12344 InChIKey MXAXVWCKFBLVSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12345 SMILE Cc1cc2cc(O)cc([O-])c2c(C)[nH+]1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +C12345 InChI InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +C12345 InChIKey NFCOBHKSUZDTLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12346 SMILE Cc1cc2cccc(O)c2c(C)[nH+]1 C11H12NO 1 Marvin 26.1 7 2026-09-18 +C12346 InChI InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3/p+1 C11H12NO 1 Marvin 26.1 7 2026-09-18 +C12346 InChIKey VURVLXBBBLUBSZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12347 SMILE O[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C5H9O13P3 -4 Marvin 26.1 7 2026-09-18 +C12347 InChI InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/p-4/t3-,4+,5+/m0/s1 C5H9O13P3 -4 Marvin 26.1 7 2026-09-18 +C12347 InChIKey VGYGUKCLUFVVQO-VPENINKCSA-J Marvin 26.1 7 2026-09-18 +C12348 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C16H17O8S 0 Marvin 26.1 7 2026-09-18 +C12349 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C17H19O8S 0 Marvin 26.1 7 2026-09-18 +C12350 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H21O8S 0 Marvin 26.1 7 2026-09-18 +C12351 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H19O9S 0 Marvin 26.1 7 2026-09-18 +C12352 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H21O9S 0 Marvin 26.1 7 2026-09-18 +C12353 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H23O9S 0 Marvin 26.1 7 2026-09-18 +C12354 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H21O10S 0 Marvin 26.1 7 2026-09-18 +C12355 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C21H23O10S 0 Marvin 26.1 7 2026-09-18 +C12356 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C22H25O10S 0 Marvin 26.1 7 2026-09-18 +C12357 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C16H19O8S 0 Marvin 26.1 7 2026-09-18 +C12358 SMILE CCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C17H21O8S 0 Marvin 26.1 7 2026-09-18 +C12359 SMILE CCCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H23O8S 0 Marvin 26.1 7 2026-09-18 +C12360 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H21O9S 0 Marvin 26.1 7 2026-09-18 +C12361 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H23O9S 0 Marvin 26.1 7 2026-09-18 +C12362 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H25O9S 0 Marvin 26.1 7 2026-09-18 +C12363 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H23O10S 0 Marvin 26.1 7 2026-09-18 +C12364 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C21H25O10S 0 Marvin 26.1 7 2026-09-18 +C12365 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C22H27O10S 0 Marvin 26.1 7 2026-09-18 +C12366 SMILE CC(=O)c1c(O)c2c([O-])c3c(O)cc(O)cc3cc2cc1\C=C(\O)CC([O-])=O C20H14O8 -2 Marvin 26.1 7 2026-09-18 +C12366 InChI InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26)/p-2/b13-4+ C20H14O8 -2 Marvin 26.1 7 2026-09-18 +C12366 InChIKey DHOSUPJHLBTMAV-YIXHJXPBSA-L Marvin 26.1 7 2026-09-18 +C12367 SMILE Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H13O7 -1 Marvin 26.1 7 2026-09-18 +C12367 InChI InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 C20H13O7 -1 Marvin 26.1 7 2026-09-18 +C12367 InChIKey BJSNGVYBQJIGRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12368 SMILE Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H11O8 -1 Marvin 26.1 7 2026-09-18 +C12368 InChI InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1 C20H11O8 -1 Marvin 26.1 7 2026-09-18 +C12368 InChIKey OXCNORDLEQIUCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12369 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 +C12369 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 +C12369 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12370 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(OC)cc4cc3C(=O)c2c1 C22H15O8 -1 Marvin 26.1 7 2026-09-18 +C12370 InChI InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/p-1 C22H15O8 -1 Marvin 26.1 7 2026-09-18 +C12370 InChIKey UBGPMJPFKHUCCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12371 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1OC C23H18O8 0 Marvin 26.1 7 2026-09-18 +C12371 InChI InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 C23H18O8 0 Marvin 26.1 7 2026-09-18 +C12371 InChIKey BXLGPMDGOMEFBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12372 SMILE CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H16O7 0 Marvin 26.1 7 2026-09-18 +C12372 InChI InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3 C19H16O7 0 Marvin 26.1 7 2026-09-18 +C12372 InChIKey WBICYHCOBLVBMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12373 SMILE COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C C21H16O7 0 Marvin 26.1 7 2026-09-18 +C12373 InChI InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3 C21H16O7 0 Marvin 26.1 7 2026-09-18 +C12373 InChIKey FHUWFKLKKCQTOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12374 SMILE Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H14O5 0 Marvin 26.1 7 2026-09-18 +C12374 InChI InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3 C19H14O5 0 Marvin 26.1 7 2026-09-18 +C12374 InChIKey QZJGAJSUXRIADY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12375 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C C21H14O8 0 Marvin 26.1 7 2026-09-18 +C12375 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3 C21H14O8 0 Marvin 26.1 7 2026-09-18 +C12375 InChIKey RQYUIUSZANHVJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12376 SMILE Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H12O6 0 Marvin 26.1 7 2026-09-18 +C12376 InChI InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3 C19H12O6 0 Marvin 26.1 7 2026-09-18 +C12376 InChIKey RZKZJERAFMFNMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12377 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1 C20H14O6 0 Marvin 26.1 7 2026-09-18 +C12377 InChI InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3 C20H14O6 0 Marvin 26.1 7 2026-09-18 +C12377 InChIKey CXOLVKMMHKZPPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12378 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C C22H16O8 0 Marvin 26.1 7 2026-09-18 +C12378 InChI InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C22H16O8 0 Marvin 26.1 7 2026-09-18 +C12378 InChIKey IPQJRJBZGLDTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12379 SMILE COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C22H18O11 0 Marvin 26.1 7 2026-09-18 +C12379 InChI InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-18 +C12379 InChIKey DFURSAVCHZIKSU-STZQEDGTSA-N Marvin 26.1 7 2026-09-18 +C12380 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C24H22O11 0 Marvin 26.1 7 2026-09-18 +C12380 InChI InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1 C24H22O11 0 Marvin 26.1 7 2026-09-18 +C12380 InChIKey QSPIPUXWSNFXCK-AGILITTLSA-N Marvin 26.1 7 2026-09-18 +C12381 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C32H36O15 0 Marvin 26.1 7 2026-09-18 +C12381 InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C32H36O15 0 Marvin 26.1 7 2026-09-18 +C12381 InChIKey OYEXGNNKRQPUBW-FJYHMNRNSA-N Marvin 26.1 7 2026-09-18 +C12382 SMILE CC(=O)C1=C([O-])[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O C20H15O9 -1 Marvin 26.1 7 2026-09-18 +C12382 InChI InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/p-1/t10-,15-,20+/m0/s1 C20H15O9 -1 Marvin 26.1 7 2026-09-18 +C12382 InChIKey PVBMPOWPNVAEKO-KAFSRPFYSA-M Marvin 26.1 7 2026-09-18 +C12383 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-] C21H17O9 -1 Marvin 26.1 7 2026-09-18 +C12383 InChI InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +C12383 InChIKey YGEWGLOEJMBKRL-NKTYFGPESA-M Marvin 26.1 7 2026-09-18 +C12384 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C27H27O12 -1 Marvin 26.1 7 2026-09-18 +C12384 InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C27H27O12 -1 Marvin 26.1 7 2026-09-18 +C12384 InChIKey RPAFQXAVFGSQFL-NYJNVLOGSA-M Marvin 26.1 7 2026-09-18 +C12385 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C33H37O15 -1 Marvin 26.1 7 2026-09-18 +C12385 InChI InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C33H37O15 -1 Marvin 26.1 7 2026-09-18 +C12385 InChIKey FANJWAKCIVIYMP-JYVXNHNOSA-M Marvin 26.1 7 2026-09-18 +C12386 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C40H49O18 -1 Marvin 26.1 7 2026-09-18 +C12386 InChI InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C40H49O18 -1 Marvin 26.1 7 2026-09-18 +C12386 InChIKey HEXWXHDQRMEJNB-QGYAIUEGSA-M Marvin 26.1 7 2026-09-18 +C12387 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C41H51O18 -1 Marvin 26.1 7 2026-09-18 +C12387 InChI InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/p-1/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1 C41H51O18 -1 Marvin 26.1 7 2026-09-18 +C12387 InChIKey CPBYUTXQMSKGLY-JUEXJKKASA-M Marvin 26.1 7 2026-09-18 +C12388 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C53H71O24 -1 Marvin 26.1 7 2026-09-18 +C12388 InChI 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QBPKMZSXGLNWOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12416 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-18 +C12416 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-18 +C12416 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12417 SMILE COC(=O)C1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@@]1(C)O C21H16O8 0 Marvin 26.1 7 2026-09-18 +C12417 InChI InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16?,21-/m1/s1 C21H16O8 0 Marvin 26.1 7 2026-09-18 +C12417 InChIKey NIJCZTKHKOATFT-CAWMZFRYSA-N Marvin 26.1 7 2026-09-18 +C12418 SMILE COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)O C21H18O8 0 Marvin 26.1 7 2026-09-18 +C12418 InChI InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3 C21H18O8 0 Marvin 26.1 7 2026-09-18 +C12418 InChIKey PUVXBJLNMVCYJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12419 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O C21H18O8 0 Marvin 26.1 7 2026-09-18 +C12419 InChI InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1 C21H18O8 0 Marvin 26.1 7 2026-09-18 +C12419 InChIKey WCKNDRCJQZCZLO-LBJGKRIESA-N Marvin 26.1 7 2026-09-18 +C12420 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C21H17O7 -1 Marvin 26.1 7 2026-09-18 +C12420 InChI InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)/p-1 C21H17O7 -1 Marvin 26.1 7 2026-09-18 +C12420 InChIKey GOOWFUBMXUJYPR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12421 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C21H15O8 -1 Marvin 26.1 7 2026-09-18 +C12421 InChI InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-1 C21H15O8 -1 Marvin 26.1 7 2026-09-18 +C12421 InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12422 SMILE CCC(=O)CC(=O)c1c(CC(=O)OC)cc2C(=O)c3cccc(O)c3C(=O)c2c1O C22H18O8 0 Marvin 26.1 7 2026-09-18 +C12422 InChI InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3 C22H18O8 0 Marvin 26.1 7 2026-09-18 +C12422 InChIKey IDEZUESUWKFILV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12423 SMILE CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H18O8 0 Marvin 26.1 7 2026-09-18 +C12423 InChI InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1 C22H18O8 0 Marvin 26.1 7 2026-09-18 +C12423 InChIKey MHAXMIHGEZOCTQ-HTAPYJJXSA-N Marvin 26.1 7 2026-09-18 +C12424 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H20O8 0 Marvin 26.1 7 2026-09-18 +C12424 InChI InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1 C22H20O8 0 Marvin 26.1 7 2026-09-18 +C12424 InChIKey RACGRCLGVYXIAO-YOKWENHESA-N Marvin 26.1 7 2026-09-18 +C12425 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-18 +C12425 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-18 +C12425 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-18 +C12426 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-18 +C12426 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-18 +C12426 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-18 +C12427 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-18 +C12427 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-18 +C12427 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-18 +C12428 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 +C12428 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 +C12428 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-18 +C12429 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 +C12429 InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 +C12429 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O Marvin 26.1 7 2026-09-18 +C12430 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O C27H32NO10 1 Marvin 26.1 7 2026-09-18 +C12430 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 +C12430 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-18 +C12431 SMILE CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 +C12431 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 +C12431 InChIKey YXBSCYMMPXQFDS-XELZYMDQSA-O Marvin 26.1 7 2026-09-18 +C12432 SMILE C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O C26H28NO10 1 Marvin 26.1 7 2026-09-18 +C12432 InChI InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1 C26H28NO10 1 Marvin 26.1 7 2026-09-18 +C12432 InChIKey XREUEWVEMYWFFA-CSKJXFQVSA-O Marvin 26.1 7 2026-09-18 +C12433 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O C27H32NO10 1 Marvin 26.1 7 2026-09-18 +C12433 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 +C12433 InChIKey HJEZFVLKJYFNQW-PRFXOSGESA-O Marvin 26.1 7 2026-09-18 +C12434 SMILE CC1=C2C(C[C@@H](CC([O-])=O)O1)=Cc1cccc(O)c1C2=O C16H13O5 -1 Marvin 26.1 7 2026-09-18 +C12434 InChI InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O5 -1 Marvin 26.1 7 2026-09-18 +C12434 InChIKey HHXSOTFPYPQSBU-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +C12435 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 C16H15O5 -1 Marvin 26.1 7 2026-09-18 +C12435 InChI InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1 C16H15O5 -1 Marvin 26.1 7 2026-09-18 +C12435 InChIKey BGCANOPAKSHGIV-KCJUWKMLSA-M Marvin 26.1 7 2026-09-18 +C12436 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2=O C16H13O6 -1 Marvin 26.1 7 2026-09-18 +C12436 InChI InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H13O6 -1 Marvin 26.1 7 2026-09-18 +C12436 InChIKey ZCJHPTKRISJQTN-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 +C12437 SMILE C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O C24H28NO8 1 Marvin 26.1 7 2026-09-18 +C12437 InChI InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-18 +C12437 InChIKey NYJGMJFBEVSQNN-CNRHASOASA-O Marvin 26.1 7 2026-09-18 +C12439 SMILE Cc1cc(O)c2C3=C(N4[C@@H]([*])C(=O)OC4c2c1)C(=O)c1c(O)cccc1C3=O C20H12NO6 0 Marvin 26.1 7 2026-09-18 +C12440 SMILE OC[C@@H]1CC[NH+]2CCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-18 +C12440 InChI InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 +C12440 InChIKey LOFDEIYZIAVXHE-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 +C12441 SMILE NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H20NO10S 0 Marvin 26.1 7 2026-09-18 +C12442 SMILE NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H22NO10S 0 Marvin 26.1 7 2026-09-18 +C12443 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12443 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C12443 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-18 +C12444 SMILE C[C@H]1O[C@@H](C[C@](C)(O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C12444 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,14-,17+/m1/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C12444 InChIKey WILFWCJMOXHLEQ-RUJHFGLSSA-K Marvin 26.1 7 2026-09-18 +C12446 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C12446 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14+/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C12446 InChIKey GLUZBIYLBPDBPE-DKYFYASOSA-K Marvin 26.1 7 2026-09-18 +C12447 SMILE C[C@@H]1O[C@@H](CC[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O13P2 -3 Marvin 26.1 7 2026-09-18 +C12447 InChI InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-3/t9-,10-,11-,12+,13+,14+/m0/s1 C16H23N2O13P2 -3 Marvin 26.1 7 2026-09-18 +C12447 InChIKey ANSAJFYVUGUZQP-QEHJDLSMSA-K Marvin 26.1 7 2026-09-18 +C12448 SMILE COC(=O)[C@@H]1C2CCC(C[C@@H]1O)[NH+]2C C10H18NO3 1 Marvin 26.1 7 2026-09-18 +C12448 InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6?,7?,8-,9+/m0/s1 C10H18NO3 1 Marvin 26.1 7 2026-09-18 +C12448 InChIKey QIQNNBXHAYSQRY-ABIFROTESA-O Marvin 26.1 7 2026-09-18 +C12449 SMILE C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-18 +C12449 InChI InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1 C9H15NO3 0 Marvin 26.1 7 2026-09-18 +C12449 InChIKey PHMBVCPLDPDESM-GHNGIAPOSA-N Marvin 26.1 7 2026-09-18 +C12450 SMILE C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +C12450 InChI InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t15?,16?,17-,18+,20-,22+,23+,24-,28+/m0/s1 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +C12450 InChIKey LWFFRRDSDGEAQK-ZSCOKQQMSA-J Marvin 26.1 7 2026-09-18 +C12451 SMILE CC(O)(CC([O-])=O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O C19H15O7 -1 Marvin 26.1 7 2026-09-18 +C12451 InChI InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/p-1/t19-/m1/s1 C19H15O7 -1 Marvin 26.1 7 2026-09-18 +C12451 InChIKey MVEDBMGRQONWSQ-LJQANCHMSA-M Marvin 26.1 7 2026-09-18 +C12452 SMILE C[NH+]1C2CCC1CC(C2)OC(C)=O C10H18NO2 1 Marvin 26.1 7 2026-09-18 +C12452 InChI InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C10H18NO2 1 Marvin 26.1 7 2026-09-18 +C12452 InChIKey MDIDMOWWLBGYPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12453 SMILE C[NH+]1C2CCC1CC(C2)OC(C)=O C10H18NO2 1 Marvin 26.1 7 2026-09-18 +C12453 InChI InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C10H18NO2 1 Marvin 26.1 7 2026-09-18 +C12453 InChIKey MDIDMOWWLBGYPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12454 SMILE C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 C15H18N3 1 Marvin 26.1 7 2026-09-18 +C12454 InChI InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1 C15H18N3 1 Marvin 26.1 7 2026-09-18 +C12454 InChIKey COWQBMIVVHLMNO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12455 SMILE [NH3+]CCCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 +C12455 InChI InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 +C12455 InChIKey SZBGXBOFCGNPEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12456 SMILE CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O C14H15O4 -1 Marvin 26.1 7 2026-09-18 +C12456 InChI InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C14H15O4 -1 Marvin 26.1 7 2026-09-18 +C12456 InChIKey VRMYGSOHQOAIFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12457 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 +C12457 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 +C12457 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12458 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 +C12458 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 +C12458 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12459 SMILE CC(C)=CCc1cc(C=O)ccc1O C12H14O2 0 Marvin 26.1 7 2026-09-18 +C12459 InChI InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3 C12H14O2 0 Marvin 26.1 7 2026-09-18 +C12459 InChIKey XHFURSFUHFDPTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12460 SMILE CC(C)=CCc1cc(ccc1O)C(O)[C@H]([NH3+])C(=O)S[*] C14H19NO3S 1 Marvin 26.1 7 2026-09-18 +C12461 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)S[*] C9H11NO2S 1 Marvin 26.1 7 2026-09-18 +C12462 SMILE [NH3+][C@@H](C(O)c1ccc(O)cc1)C(=O)S[*] C9H11NO3S 1 Marvin 26.1 7 2026-09-18 +C12463 SMILE N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1 C9H8NO3S 0 Marvin 26.1 7 2026-09-18 +C12464 SMILE Cc1cc(ccc1O)C(=O)[C@H](N)C(=O)S[*] C10H10NO3S 0 Marvin 26.1 7 2026-09-18 +C12465 SMILE Cc1c(O)ccc(C(=O)[C@H](N)C(=O)S[*])c1O C10H10NO4S 0 Marvin 26.1 7 2026-09-18 +C12466 SMILE Cc1c(O)ccc2C([O-])=C(N)C(=O)Oc12 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +C12466 InChI InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +C12466 InChIKey RYDWGVPXXFYEQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12467 SMILE N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1O C9H8NO4S 0 Marvin 26.1 7 2026-09-18 +C12468 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +C12468 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +C12468 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12469 SMILE NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 +C12469 InChI InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-1 C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 +C12469 InChIKey IUKNBHUPGHNINH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12470 SMILE [*]SC(=O)[C@@H]1CCC[NH2+]1 C5H9NOS 1 Marvin 26.1 7 2026-09-18 +C12471 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 +C12471 InChI InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 +C12471 InChIKey GQENLIMEQYDTDJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12472 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 +C12472 InChI InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 +C12472 InChIKey PVBGAGFRLSUWAK-CXTNQITHSA-M Marvin 26.1 7 2026-09-18 +C12473 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 +C12473 InChI InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 +C12473 InChIKey FLWNVTUDIWPFJL-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 +C12474 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-18 +C12474 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-18 +C12474 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12475 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-18 +C12475 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-18 +C12475 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 +C12476 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-18 +C12476 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-18 +C12476 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-18 +C12477 SMILE Cc1c(c[nH]c1C([O-])=O)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-18 +C12477 InChI InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/p-2 C7H5NO4 -2 Marvin 26.1 7 2026-09-18 +C12477 InChIKey DVIKMLHVAWYDMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12478 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O)C([O-])=O C17H12N2O7 -2 Marvin 26.1 7 2026-09-18 +C12478 InChI InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/p-2 C17H12N2O7 -2 Marvin 26.1 7 2026-09-18 +C12478 InChIKey DBCRBUVJYHSJEQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12479 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O)C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O C27H19N3O10 -2 Marvin 26.1 7 2026-09-18 +C12479 InChI InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/p-2 C27H19N3O10 -2 Marvin 26.1 7 2026-09-18 +C12479 InChIKey KUACUXAJPDYURP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12480 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C43H47N3O18 -2 Marvin 26.1 7 2026-09-18 +C12480 InChI InChI=1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/p-2/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1 C43H47N3O18 -2 Marvin 26.1 7 2026-09-18 +C12480 InChIKey MDWKFXALIRELND-UYUGCTTCSA-L Marvin 26.1 7 2026-09-18 +C12481 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C12481 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C12481 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-18 +C12482 SMILE [*]SC(=O)C1=CCCN1 C5H6NOS 0 Marvin 26.1 7 2026-09-18 +C12483 SMILE [*]SC(=O)c1ccc[nH]1 C5H4NOS 0 Marvin 26.1 7 2026-09-18 +C12484 SMILE Cc1ccc([nH]1)C(=O)S[*] C6H6NOS 0 Marvin 26.1 7 2026-09-18 +C12486 SMILE OB(O)O BH3O3 0 Marvin 26.1 7 2026-09-18 +C12486 InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H BH3O3 0 Marvin 26.1 7 2026-09-18 +C12486 InChIKey KGBXLFKZBHKPEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12490 SMILE [Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12 C23H28ClN 0 Marvin 26.1 7 2026-09-18 +C12490 InChI InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H C23H28ClN 0 Marvin 26.1 7 2026-09-18 +C12490 InChIKey LJBSAUIFGPSHCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12491 SMILE [O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C12491 InChI InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C12491 InChIKey QJBZDBLBQWFTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12505 SMILE O.O.O.O.O.O.O.[Mg++].[O-]S([O-])(=O)=O H14MgO11S 0 Marvin 26.1 7 2026-09-18 +C12505 InChI InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2 H14MgO11S 0 Marvin 26.1 7 2026-09-18 +C12505 InChIKey WRUGWIBCXHJTDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12508 SMILE CC(C)[C@H]1CC[C@@H](CC1)C([O-])=N[C@H](Cc1ccccc1)C([O-])=O C19H25NO3 -2 Marvin 26.1 7 2026-09-18 +C12508 InChI InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/p-2/t15-,16-,17-/m1/s1 C19H25NO3 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +C12525 InChIKey CBMYJHIOYJEBSB-YSZCXEEOSA-N Marvin 26.1 7 2026-09-18 +C12531 SMILE CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1 C21H21NO2S 0 Marvin 26.1 7 2026-09-18 +C12531 InChI InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 C21H21NO2S 0 Marvin 26.1 7 2026-09-18 +C12531 InChIKey OGQICQVSFDPSEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12535 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C([O-])=O C8H15NO2 0 Marvin 26.1 7 2026-09-18 +C12535 InChI InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- C8H15NO2 0 Marvin 26.1 7 2026-09-18 +C12535 InChIKey GYDJEQRTZSCIOI-LJGSYFOKSA-N Marvin 26.1 7 2026-09-18 +C12537 SMILE O=C(OCc1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-18 +C12537 InChI InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 C14H12O2 0 Marvin 26.1 7 2026-09-18 +C12537 InChIKey SESFRYSPDFLNCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12538 SMILE [NH4+].[Cl-] ClH4N 0 Marvin 26.1 7 2026-09-18 +C12538 InChI InChI=1S/ClH.H3N/h1H;1H3 ClH4N 0 Marvin 26.1 7 2026-09-18 +C12538 InChIKey NLXLAEXVIDQMFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12539 SMILE [Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 C27H42ClNO2 0 Marvin 26.1 7 2026-09-18 +C12539 InChI InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1 C27H42ClNO2 0 Marvin 26.1 7 2026-09-18 +C12539 InChIKey UREZNYTWGJKWBI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12540 SMILE COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 +C12540 InChI InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 +C12540 InChIKey WMPXPUYPYQKQCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12552 SMILE CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 C28H41N3O3 0 Marvin 26.1 7 2026-09-18 +C12552 InChI InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 C28H41N3O3 0 Marvin 26.1 7 2026-09-18 +C12552 InChIKey FTLDJPRFCGDUFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12554 SMILE [K+].CC([O-])=O C2H3KO2 0 Marvin 26.1 7 2026-09-18 +C12554 InChI InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1 C2H3KO2 0 Marvin 26.1 7 2026-09-18 +C12554 InChIKey SCVFZCLFOSHCOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12557 SMILE O.[Cl-].[Cl-].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H26Cl2N6O6S2 -2 Marvin 26.1 7 2026-09-18 +C12557 InChI InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/p-2/b23-12-;;;/t13-,17-;;;/m1.../s1 C19H26Cl2N6O6S2 -2 Marvin 26.1 7 2026-09-18 +C12557 InChIKey LRAJHPGSGBRUJN-OMIVUECESA-L Marvin 26.1 7 2026-09-18 +C12560 SMILE CS([O-])(=O)=O.CC(C)(C)N=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])[C@H](CC([O-])=N)NC(=O)c1ccc2ccccc2n1 C39H51N6O8S -3 Marvin 26.1 7 2026-09-18 +C12560 InChI InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/p-3/t26-,27+,30-,31-,32-,33+;/m0./s1 C39H51N6O8S -3 Marvin 26.1 7 2026-09-18 +C12560 InChIKey IRHXGOXEBNJUSN-YOXDLBRISA-K Marvin 26.1 7 2026-09-18 +C12564 SMILE [O-]C1=[NH+]c2cc(OCCCC[NH+]3CCN(CC3)c3cccc(Cl)c3Cl)ccc2CC1 C23H28Cl2N3O2 1 Marvin 26.1 7 2026-09-18 +C12564 InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/p+1 C23H28Cl2N3O2 1 Marvin 26.1 7 2026-09-18 +C12564 InChIKey CEUORZQYGODEFX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12567 SMILE O.[Mg++] H2MgO 2 Marvin 26.1 7 2026-09-18 +C12567 InChI InChI=1S/Mg.H2O/h;1H2/q+2; H2MgO 2 Marvin 26.1 7 2026-09-18 +C12567 InChIKey SIERWFVYDSKSDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12568 SMILE O.[K+] H2KO 1 Marvin 26.1 7 2026-09-18 +C12568 InChI InChI=1S/K.H2O/h;1H2/q+1; H2KO 1 Marvin 26.1 7 2026-09-18 +C12568 InChIKey KWYUFKZDYYNOTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12569 SMILE O.[Na+] H2NaO 1 Marvin 26.1 7 2026-09-18 +C12569 InChI InChI=1S/Na.H2O/h;1H2/q+1; H2NaO 1 Marvin 26.1 7 2026-09-18 +C12569 InChIKey HEMHJVSKTPXQMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12570 SMILE O.[Zn++] H2OZn 2 Marvin 26.1 7 2026-09-18 +C12570 InChI InChI=1S/H2O.Zn/h1H2;/q;+2 H2OZn 2 Marvin 26.1 7 2026-09-18 +C12570 InChIKey ZQCBNXKMJXYCKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12574 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CCC(c1ccccc1)c1ccccn1 C20H23N2O4 -1 Marvin 26.1 7 2026-09-18 +C12574 InChI InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C20H23N2O4 -1 Marvin 26.1 7 2026-09-18 +C12574 InChIKey SSOXZAQUVINQSA-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 +C12580 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C([O-])=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O C20H26NO3 -1 Marvin 26.1 7 2026-09-18 +C12580 InChI InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/p-1/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 C20H26NO3 -1 Marvin 26.1 7 2026-09-18 +C12580 InChIKey KVJXBPDAXMEYOA-CXANFOAXSA-M Marvin 26.1 7 2026-09-18 +C12590 SMILE CCC(C([O-])=NC([O-])=N)c1ccccc1 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 +C12590 InChI InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/p-2 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 +C12590 InChIKey AJOQSQHYDOFIOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12599 SMILE OC[C@@H]1O[C@@H](CS1)N1C=C(F)C(=N)N=C1[O-] C8H9FN3O3S -1 Marvin 26.1 7 2026-09-18 +C12599 InChI InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/p-1/t5-,6+/m0/s1 C8H9FN3O3S -1 Marvin 26.1 7 2026-09-18 +C12599 InChIKey XQSPYNMVSIKCOC-NTSWFWBYSA-M Marvin 26.1 7 2026-09-18 +C12600 SMILE Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1 C19H14O5S 0 Marvin 26.1 7 2026-09-18 +C12600 InChI InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H C19H14O5S 0 Marvin 26.1 7 2026-09-18 +C12600 InChIKey BELBBZDIHDAJOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12603 SMILE [Na+].OC([O-])=O CHNaO3 0 Marvin 26.1 7 2026-09-18 +C12603 InChI InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 CHNaO3 0 Marvin 26.1 7 2026-09-18 +C12603 InChIKey UIIMBOGNXHQVGW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12609 SMILE [Na+].CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2NaO11 -1 Marvin 26.1 7 2026-09-18 +C12609 InChI InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-2/t23-,25+,26-,29-;/m1./s1 C31H34N2NaO11 -1 Marvin 26.1 7 2026-09-18 +C12609 InChIKey WWPRGAYLRGSOSU-RNROJPEYSA-L Marvin 26.1 7 2026-09-18 +C12616 SMILE COC1=NC=CNC1=NS(=O)(=O)c1ccc(N)cc1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 +C12616 InChI InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 +C12616 InChIKey KXRZBTAEDBELFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12621 SMILE Oc1cccc(\C=C\C([O-])=O)c1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C12621 InChI InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 +C12621 InChIKey KKSDGJDHHZEWEP-SNAWJCMRSA-M Marvin 26.1 7 2026-09-18 +C12622 SMILE O[C@H]1C=CC=C(\C=C\C([O-])=O)[C@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +C12622 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +C12622 InChIKey AEUBLTTWYCDTGM-HXOXMVQHSA-M Marvin 26.1 7 2026-09-18 +C12623 SMILE Oc1cccc(\C=C\C([O-])=O)c1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +C12623 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 +C12623 InChIKey SIUKXCMDYPYCLH-SNAWJCMRSA-M Marvin 26.1 7 2026-09-18 +C12624 SMILE O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 +C12624 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ C9H6O6 -2 Marvin 26.1 7 2026-09-18 +C12624 InChIKey WCJYZUFKKTYNLB-PFCALIJCSA-L Marvin 26.1 7 2026-09-18 +C12625 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C25H22O13 -2 Marvin 26.1 7 2026-09-18 +C12625 InChI InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 C25H22O13 -2 Marvin 26.1 7 2026-09-18 +C12625 InChIKey VRCBYTZZZFFKEN-RBZNUJCTSA-L Marvin 26.1 7 2026-09-18 +C12626 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +C12626 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +C12626 InChIKey JPUKWEQWGBDDQB-DTGCRPNFSA-M Marvin 26.1 7 2026-09-18 +C12627 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H29O14 -1 Marvin 26.1 7 2026-09-18 +C12627 InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H29O14 -1 Marvin 26.1 7 2026-09-18 +C12627 InChIKey RPMNUQRUHXIGHK-PYXJVEIZSA-M Marvin 26.1 7 2026-09-18 +C12628 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-18 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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-18 +C12630 InChI InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/p-1/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-18 +C12630 InChIKey SHPPXMGVUDNKLV-KMFFXDMSSA-M Marvin 26.1 7 2026-09-18 +C12631 SMILE OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C12631 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-14(19)13-10(18)5-9(17)6-11(13)21-15(12)20/h1-6,12,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-18 +C12631 InChIKey UQOJAGBSKPHQOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12632 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C27H23O18 -3 Marvin 26.1 7 2026-09-18 +C12632 InChI InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-3/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 C27H23O18 -3 Marvin 26.1 7 2026-09-18 +C12632 InChIKey PBBVWJQPAZYQDB-DBFWEQBMSA-K Marvin 26.1 7 2026-09-18 +C12633 SMILE COc1cc(cc(O)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +C12633 InChI InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +C12633 InChIKey CFYMYCCYMJIYAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12634 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 +C12634 InChI 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InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/p-1/t8-,10-,11-,13-/m1/s1 C15H21FN3O6 -1 Marvin 26.1 7 2026-09-18 +C12650 InChIKey GAGWJHPBXLXJQN-UORFTKCHSA-M Marvin 26.1 7 2026-09-18 +C12656 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C12656 InChI InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C12656 InChIKey HYRKAAMZBDSJFJ-LFDBJOOHSA-N Marvin 26.1 7 2026-09-18 +C12661 SMILE CC(C)(CO)C(O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])C(O)C(C)(C)CO C22H38N4O8S2 -4 Marvin 26.1 7 2026-09-18 +C12661 InChI InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/p-4 C22H38N4O8S2 -4 Marvin 26.1 7 2026-09-18 +C12661 InChIKey DJWYOLJPSHDSAL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C12662 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C42H70NO15 1 Marvin 26.1 7 2026-09-18 +C12662 InChI InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/p+1/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 C42H70NO15 1 Marvin 26.1 7 2026-09-18 +C12662 InChIKey XJSFLOJWULLJQS-NGVXBBESSA-O Marvin 26.1 7 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2026-09-18 +C12675 SMILE NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1Cl C14H14ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C12675 InChI InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20) C14H14ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C12675 InChIKey BWSSMIJUDVUASQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12677 SMILE CC(O)C([O-])=O.CCOc1ccc2Nc3cc(N)ccc3C(=[NH2+])c2c1 C18H21N3O4 0 Marvin 26.1 7 2026-09-18 +C12677 InChI InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6) C18H21N3O4 0 Marvin 26.1 7 2026-09-18 +C12677 InChIKey IYLLULUTZPKQBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12679 SMILE [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC C20H18ClNO4 0 Marvin 26.1 7 2026-09-18 +C12679 InChI InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 C20H18ClNO4 0 Marvin 26.1 7 2026-09-18 +C12679 InChIKey VKJGBAJNNALVAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12685 SMILE NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl C14H16ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C12685 InChI InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) C14H16ClN3O4S2 0 Marvin 26.1 7 2026-09-18 +C12685 InChIKey BOCUKUHCLICSIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12691 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CC#N)C2=O)C([O-])=O C13H11N3NaO6S -1 Marvin 26.1 7 2026-09-18 +C12691 InChI InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-2/t9-,12-;/m1./s1 C13H11N3NaO6S -1 Marvin 26.1 7 2026-09-18 +C12691 InChIKey GXCRUTWHNMMJEK-WYUVZMMLSA-L Marvin 26.1 7 2026-09-18 +C12695 SMILE CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O C27H34F2O7 0 Marvin 26.1 7 2026-09-18 +C12695 InChI InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 C27H34F2O7 0 Marvin 26.1 7 2026-09-18 +C12695 InChIKey WYQPLTPSGFELIB-JTQPXKBDSA-N Marvin 26.1 7 2026-09-18 +C12712 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccc4CCCc4c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C26H24N2NaO6S -1 Marvin 26.1 7 2026-09-18 +C12712 InChI InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-2/t18?,19-,20+,23-;/m1./s1 C26H24N2NaO6S -1 Marvin 26.1 7 2026-09-18 +C12712 InChIKey QFWPXOXWAUAYAB-XZVIDJSISA-L Marvin 26.1 7 2026-09-18 +C12717 SMILE [Cl-].COc1ccc2C(=O)C(C)=C(Oc2c1C[NH+](C)C)c1ccccc1 C20H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C12717 InChI InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H C20H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C12717 InChIKey RCISIXJGNBXXPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12724 SMILE CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(C)=O)C#C)[C@@H]3CCC2=C1 C24H32O4 0 Marvin 26.1 7 2026-09-18 +C12724 InChI InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1 C24H32O4 0 Marvin 26.1 7 2026-09-18 +C12724 InChIKey ONKUMRGIYFNPJW-KIEAKMPYSA-N Marvin 26.1 7 2026-09-18 +C12729 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C23H29ClO4 0 Marvin 26.1 7 2026-09-18 +C12729 InChI InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 C23H29ClO4 0 Marvin 26.1 7 2026-09-18 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CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O C41H68NO15 1 Marvin 26.1 7 2026-09-18 +C12753 InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1 C41H68NO15 1 Marvin 26.1 7 2026-09-18 +C12753 InChIKey LQCLVBQBTUVCEQ-QTFUVMRISA-O Marvin 26.1 7 2026-09-18 +C12755 SMILE C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 C20H23N2S 1 Marvin 26.1 7 2026-09-18 +C12755 InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1 C20H23N2S 1 Marvin 26.1 7 2026-09-18 +C12755 InChIKey HOKDBMAJZXIPGC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12766 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C3([NH3+])CCCCC3)C(=O)N2[C@H]1C([O-])=O C15H22N3O4S -1 Marvin 26.1 7 2026-09-18 +C12766 InChI InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/p-1/t8-,9+,11-/m1/s1 C15H22N3O4S -1 Marvin 26.1 7 2026-09-18 +C12766 InChIKey HGBLNBBNRORJKI-WCABBAIRSA-M Marvin 26.1 7 2026-09-18 +C12767 SMILE S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 C17H18N2S2 0 Marvin 26.1 7 2026-09-18 +C12767 InChI InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 C17H18N2S2 0 Marvin 26.1 7 2026-09-18 +C12767 InChIKey QFVAWNPSRQWSDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12768 SMILE [Br-].COC1CC(C[N+](C)(C)C1)=C(c1cccs1)c1cccs1 C17H22BrNOS2 0 Marvin 26.1 7 2026-09-18 +C12768 InChI InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1 C17H22BrNOS2 0 Marvin 26.1 7 2026-09-18 +C12768 InChIKey QTSXMEPZSHLZFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12786 SMILE [NH3+]C(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C24H45NO8 0 Marvin 26.1 7 2026-09-18 +C12786 InChI InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1 C24H45NO8 0 Marvin 26.1 7 2026-09-18 +C12786 InChIKey IYGXEHDCSOYNKY-RZHHZEQLSA-N Marvin 26.1 7 2026-09-18 +C12796 SMILE CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1[NH+](C)C C43H76NO16 1 Marvin 26.1 7 2026-09-18 +C12796 InChI InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/p+1/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 C43H76NO16 1 Marvin 26.1 7 2026-09-18 +C12796 InChIKey NSYZCCDSJNWWJL-YXOIYICCSA-O Marvin 26.1 7 2026-09-18 +C12798 SMILE [Cl-].CC(C)(C)[NH2+]CC(O)c1ccccc1Cl C12H19Cl2NO 0 Marvin 26.1 7 2026-09-18 +C12798 InChI InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H C12H19Cl2NO 0 Marvin 26.1 7 2026-09-18 +C12798 InChIKey RSLNRVYIRDVHLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12811 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C C21H32O 0 Marvin 26.1 7 2026-09-18 +C12811 InChI InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H32O 0 Marvin 26.1 7 2026-09-18 +C12811 InChIKey ATXHVCQZZJYMCF-XUDSTZEESA-N Marvin 26.1 7 2026-09-18 +C12814 SMILE [Br-].CC[N+]1(CC)CCC(C1C)=C(c1ccccc1)c1ccccc1 C22H28BrN 0 Marvin 26.1 7 2026-09-18 +C12814 InChI InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1 C22H28BrN 0 Marvin 26.1 7 2026-09-18 +C12814 InChIKey UCGJZJXOPSNTGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12816 SMILE C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O C30H42O8 0 Marvin 26.1 7 2026-09-18 +C12816 InChI InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 C30H42O8 0 Marvin 26.1 7 2026-09-18 +C12816 InChIKey MYEJFUXQJGHEQK-ALRJYLEOSA-N Marvin 26.1 7 2026-09-18 +C12819 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +C12819 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +C12819 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-18 +C12829 SMILE CC(C)C(Br)C([O-])=NC([O-])=N C6H9BrN2O2 -2 Marvin 26.1 7 2026-09-18 +C12829 InChI InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/p-2 C6H9BrN2O2 -2 Marvin 26.1 7 2026-09-18 +C12829 InChIKey CMCCHHWTTBEZNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12831 SMILE Oc1c(O)c(Cl)c(Cl)cc1Cl C6H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +C12831 InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H C6H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +C12831 InChIKey LZHZRJKVYOHNTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12832 SMILE O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl C6H5Cl3O2 0 Marvin 26.1 7 2026-09-18 +C12832 InChI InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1 C6H5Cl3O2 0 Marvin 26.1 7 2026-09-18 +C12832 InChIKey REPDFJGEZLAWCC-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +C12833 SMILE [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 +C12833 InChI InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 +C12833 InChIKey AHDWVTPNJCBFTN-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 +C12834 SMILE [O-]C(=O)C(\Cl)=C1/OC(=O)C(Cl)=C1 C6HCl2O4 -1 Marvin 26.1 7 2026-09-18 +C12834 InChI InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/p-1/b4-3+ C6HCl2O4 -1 Marvin 26.1 7 2026-09-18 +C12834 InChIKey XJQKWSUIZRECMR-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +C12835 SMILE [O-]C(=O)C(Cl)C(=O)\C=C(\Cl)C([O-])=O C6H2Cl2O5 -2 Marvin 26.1 7 2026-09-18 +C12835 InChI InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/b2-1+ C6H2Cl2O5 -2 Marvin 26.1 7 2026-09-18 +C12835 InChIKey PLPVRWUZGSFJJB-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +C12836 SMILE [O-]C(=O)CCC(=O)C(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 +C12836 InChI InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/p-2 C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 +C12836 InChIKey YJYHEBUTQYISNJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12837 SMILE O[C@@H]1C=CC=C(Cl)[C@@H]1O C6H7ClO2 0 Marvin 26.1 7 2026-09-18 +C12837 InChI InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1 C6H7ClO2 0 Marvin 26.1 7 2026-09-18 +C12837 InChIKey CEKJBAXHIQWXBY-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +C12838 SMILE [O-]C(=O)\C=C1/OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +C12838 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3- C6H3O4 -1 Marvin 26.1 7 2026-09-18 +C12838 InChIKey AYFXPGXAZMFWNH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +C12839 SMILE O.OP([O-])([O-])=O.C1C[NH2+]CCN1 C4H14N2O5P -1 Marvin 26.1 7 2026-09-18 +C12839 InChI InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2/p-1 C4H14N2O5P -1 Marvin 26.1 7 2026-09-18 +C12839 InChIKey PMGABIJVFLPSLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12842 SMILE CN=C([O-])OCc1cccc(COC([O-])=NC)n1 C11H13N3O4 -2 Marvin 26.1 7 2026-09-18 +C12842 InChI InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)/p-2 C11H13N3O4 -2 Marvin 26.1 7 2026-09-18 +C12842 InChIKey YEKQSSHBERGOJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12849 SMILE Oc1ccc(cc1)S([O-])(=O)=O C6H5O4S -1 Marvin 26.1 7 2026-09-18 +C12849 InChI InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +C12849 InChIKey FEPBITJSIHRMRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12853 SMILE CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C12H14Cl2NO5S -1 Marvin 26.1 7 2026-09-18 +C12853 InChI InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/p-1/t9-,10-/m1/s1 C12H14Cl2NO5S -1 Marvin 26.1 7 2026-09-18 +C12853 InChIKey OTVAEFIXJLOWRX-NXEZZACHSA-M Marvin 26.1 7 2026-09-18 +C12859 SMILE CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C C23H32O3 0 Marvin 26.1 7 2026-09-18 +C12859 InChI InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 C23H32O3 0 Marvin 26.1 7 2026-09-18 +C12859 InChIKey RSEPBGGWRJCQGY-RBRWEJTLSA-N Marvin 26.1 7 2026-09-18 +C12862 SMILE [NH4+].[NH4+].[Pt++].OCC([O-])=O C2H11N2O3Pt 3 Marvin 26.1 7 2026-09-18 +C12862 InChI InChI=1S/C2H4O3.2H3N.Pt/c3-1-2(4)5;;;/h3H,1H2,(H,4,5);2*1H3;/q;;;+2/p+1 C2H11N2O3Pt 3 Marvin 26.1 7 2026-09-18 +C12862 InChIKey NOSYGQGJJZNNMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12864 SMILE CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C([O-])=O)ccc12 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 +C12864 InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/p-1 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 +C12864 InChIKey MUTNCGKQJGXKEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12865 SMILE O=C(OCc1ccccc1)c1cccnc1 C13H11NO2 0 Marvin 26.1 7 2026-09-18 +C12865 InChI InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 C13H11NO2 0 Marvin 26.1 7 2026-09-18 +C12865 InChIKey KVYGGMBOZFWZBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12869 SMILE CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 C16H26NO4S 1 Marvin 26.1 7 2026-09-18 +C12869 InChI InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 C16H26NO4S 1 Marvin 26.1 7 2026-09-18 +C12869 InChIKey DYZJXZOQQRXDLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C12871 SMILE CC(C)[C@H](N1CCC[NH+]=C1O)C([O-])=N[C@H](C[C@H](O)[C@H](Cc1ccccc1)N=C([O-])COc1c(C)cccc1C)Cc1ccccc1 C37H47N4O5 -1 Marvin 26.1 7 2026-09-18 +C12871 InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/p-1/t30-,31-,32-,34-/m0/s1 C37H47N4O5 -1 Marvin 26.1 7 2026-09-18 +C12871 InChIKey KJHKTHWMRKYKJE-SUGCFTRWSA-M Marvin 26.1 7 2026-09-18 +C12876 SMILE CC(S)C([O-])=NCC([O-])=O C5H7NO3S -2 Marvin 26.1 7 2026-09-18 +C12876 InChI InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/p-2 C5H7NO3S -2 Marvin 26.1 7 2026-09-18 +C12876 InChIKey YTGJWQPHMWSCST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12886 SMILE [Cl-].CC[NH+](CC)CCOc1ccccc1C(=O)CCc1ccccc1 C21H28ClNO2 0 Marvin 26.1 7 2026-09-18 +C12886 InChI InChI=1S/C21H27NO2.ClH/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18;/h5-13H,3-4,14-17H2,1-2H3;1H C21H28ClNO2 0 Marvin 26.1 7 2026-09-18 +C12886 InChIKey BYWIEEUABBZFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12888 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H33O8 -1 Marvin 26.1 7 2026-09-18 +C12888 InChI InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22+,23-,24-,25-/m0/s1 C25H33O8 -1 Marvin 26.1 7 2026-09-18 +C12888 InChIKey VWQWXZAWFPZJDA-CGVGKPPMSA-M Marvin 26.1 7 2026-09-18 +C12889 SMILE CCCCCCCCCC([O-])=NO C10H20NO2 -1 Marvin 26.1 7 2026-09-18 +C12889 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/p-1 C10H20NO2 -1 Marvin 26.1 7 2026-09-18 +C12889 InChIKey QZXOLBPUAUOQFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12891 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C45H78N2O15 2 Marvin 26.1 7 2026-09-18 +C12891 InChI InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/p+2/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 C45H78N2O15 2 Marvin 26.1 7 2026-09-18 +C12891 InChIKey ZPCCSZFPOXBNDL-ZSTSFXQOSA-P Marvin 26.1 7 2026-09-18 +C12893 SMILE [Mg++].OC([O-])=O CHMgO3 1 Marvin 26.1 7 2026-09-18 +C12893 InChI InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1 CHMgO3 1 Marvin 26.1 7 2026-09-18 +C12893 InChIKey ZLNQQNXFFQJAID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12896 SMILE [O-]C(=O)\C=C/C([O-])=O.[O-]C(=N)C1(CC[NH+](CCCN2c3ccccc3CCc3ccccc23)CC1)[NH+]1CCCCC1 C32H41N4O5 -1 Marvin 26.1 7 2026-09-18 +C12896 InChI InChI=1S/C28H38N4O.C4H4O4/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C32H41N4O5 -1 Marvin 26.1 7 2026-09-18 +C12896 InChIKey LQMNVYGQJJRMRR-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 +C12905 SMILE CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O C17H25NO3 0 Marvin 26.1 7 2026-09-18 +C12905 InChI InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1 C17H25NO3 0 Marvin 26.1 7 2026-09-18 +C12905 InChIKey ZYPGADGCNXOUJP-CXVPHVKISA-N Marvin 26.1 7 2026-09-18 +C12915 SMILE CNc1cc(OC)c(cc1Cl)C(O)=N[C@@H]1CC[NH+](Cc2ccccc2)[C@@H]1C C21H27ClN3O2 1 Marvin 26.1 7 2026-09-18 +C12915 InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/p+1/t14-,18-/m1/s1 C21H27ClN3O2 1 Marvin 26.1 7 2026-09-18 +C12915 InChIKey KRVOJOCLBAAKSJ-RDTXWAMCSA-O Marvin 26.1 7 2026-09-18 +C12919 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C12919 InChI InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C12919 InChIKey BJYLYJCXYAMOFT-RSFVBTMBSA-N Marvin 26.1 7 2026-09-18 +C12933 SMILE O.O.O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH+]CN2CCCC2)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O.C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH+]CN2CCCC2)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C54H72N8O25 -2 Marvin 26.1 7 2026-09-18 +C12933 InChI InChI=1S/2C27H33N3O8.2NO3.3H2O/c2*1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;2*2-1(3)4;;;/h2*6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36);;;3*1H2/q;;2*-1;;;/t2*14-,15-,20-,26+,27-;;;;;/m00...../s1 C54H72N8O25 -2 Marvin 26.1 7 2026-09-18 +C12933 InChIKey KHBWSSWPHWQOQU-DPLGGHQZSA-N Marvin 26.1 7 2026-09-18 +C12935 SMILE [Ca++].OCC(CO)OP([O-])([O-])=O C3H7CaO6P 0 Marvin 26.1 7 2026-09-18 +C12935 InChI InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2 C3H7CaO6P 0 Marvin 26.1 7 2026-09-18 +C12935 InChIKey UHHRFSOMMCWGSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12937 SMILE [Cl-].[Cl-].[O-]C(=N)C1(CC[NH+](CCCN2c3ccccc3CCc3cc(Cl)ccc23)CC1)[NH+]1CCCCC1 C28H38Cl3N4O -1 Marvin 26.1 7 2026-09-18 +C12937 InChI InChI=1S/C28H37ClN4O.2ClH/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H/p-1 C28H38Cl3N4O -1 Marvin 26.1 7 2026-09-18 +C12937 InChIKey YMMOELGRZRDNCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12946 SMILE CCCCC(CC)CN=C([O-])CC(C)OC(=O)CCC([O-])=O C16H27NO5 -2 Marvin 26.1 7 2026-09-18 +C12946 InChI InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/p-2 C16H27NO5 -2 Marvin 26.1 7 2026-09-18 +C12946 InChIKey CQONVBIGUJWUFE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C12948 SMILE [Cl-].C[NH+]1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c1cccs1)c1cccs1 C21H28ClNO3S2 0 Marvin 26.1 7 2026-09-18 +C12948 InChI InChI=1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H C21H28ClNO3S2 0 Marvin 26.1 7 2026-09-18 +C12948 InChIKey KOYYWMFYAIFCBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12954 SMILE [Cl-].[Cl-].COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 C31H45Cl2N2O10 -1 Marvin 26.1 7 2026-09-18 +C12954 InChI InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H/p-1 C31H45Cl2N2O10 -1 Marvin 26.1 7 2026-09-18 +C12954 InChIKey VILIWRRWAWKXRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C12958 SMILE CN(C)C(=O)CN(C(C)=O)c1ccccc1 C12H16N2O2 0 Marvin 26.1 7 2026-09-18 +C12958 InChI InChI=1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 C12H16N2O2 0 Marvin 26.1 7 2026-09-18 +C12958 InChIKey KEVKBVWYVMVEBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12959 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[NH+](C)CCCN1c2ccccc2C(C)(C)c2ccccc12 C24H31N2O6 -1 Marvin 26.1 7 2026-09-18 +C12959 InChI InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/p-1/t;1-,2-/m.1/s1 C24H31N2O6 -1 Marvin 26.1 7 2026-09-18 +C12959 InChIKey IIYKUJVECNNTEY-LREBCSMRSA-M Marvin 26.1 7 2026-09-18 +C12961 SMILE [Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(c1)S([O-])(=O)=O C29H32FNaO9S 0 Marvin 26.1 7 2026-09-18 +C12961 InChI InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1 C29H32FNaO9S 0 Marvin 26.1 7 2026-09-18 +C12961 InChIKey RPBJOYICBFNIMN-RDWMNNCQSA-M Marvin 26.1 7 2026-09-18 +C12962 SMILE CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C C24H25NO3 0 Marvin 26.1 7 2026-09-18 +C12962 InChI InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 C24H25NO3 0 Marvin 26.1 7 2026-09-18 +C12962 InChIKey FJDPATXIBIBRIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C12967 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1 C49H76O3 0 Marvin 26.1 7 2026-09-18 +C12967 InChI InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1 C49H76O3 0 Marvin 26.1 7 2026-09-18 +C12967 InChIKey RIQIJXOWVAHQES-UNAKLNRMSA-N Marvin 26.1 7 2026-09-18 +C12978 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 +C12978 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 +C12978 InChIKey QYIXCDOBOSTCEI-FBVYSKEZSA-N Marvin 26.1 7 2026-09-18 +C12979 SMILE COC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C12979 InChI InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +C12979 InChIKey RDMOROXKXONCAL-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +C12981 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1 C35H53NO3 0 Marvin 26.1 7 2026-09-18 +C12981 InChI InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 C35H53NO3 0 Marvin 26.1 7 2026-09-18 +C12981 InChIKey MSCCTZZBYHQMQJ-AZAGJHQNSA-N Marvin 26.1 7 2026-09-18 +C12986 SMILE CC([O-])=N[C@@H](CCCC([O-])=O)C([O-])=O C8H10NO5 -3 Marvin 26.1 7 2026-09-18 +C12986 InChI InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t6-/m0/s1 C8H10NO5 -3 Marvin 26.1 7 2026-09-18 +C12986 InChIKey FTTGAAZKBNZDCZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +C12987 SMILE CC([O-])=N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O C8H10NO8P -4 Marvin 26.1 7 2026-09-18 +C12987 InChI InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-4/t6-/m0/s1 C8H10NO8P -4 Marvin 26.1 7 2026-09-18 +C12987 InChIKey ZSQUJRWIOUMROC-LURJTMIESA-J Marvin 26.1 7 2026-09-18 +C12988 SMILE CC([O-])=N[C@@H](CCCC=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +C12988 InChI InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-2/t7-/m0/s1 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +C12988 InChIKey CRVYRJLIQHSUOQ-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +C12989 SMILE CC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C12989 InChI InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C12989 InChIKey VEYYWZRYIYDQJM-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C13008 SMILE CC1=NN(C(=O)C1)c1ccccc1 C10H10N2O 0 Marvin 26.1 7 2026-09-18 +C13008 InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 C10H10N2O 0 Marvin 26.1 7 2026-09-18 +C13008 InChIKey QELUYTUMUWHWMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13014 SMILE [O-]C(=O)Cc1cccc2ccccc12 C12H9O2 -1 Marvin 26.1 7 2026-09-18 +C13014 InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-18 +C13014 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13016 SMILE [Na+].[Na+].[O-]C(=N)OC[C@@H]1[C@H](\N=C(/[O-])\C(=N/OCC([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C12H11N6Na2O10S2 -1 Marvin 26.1 7 2026-09-18 +C13016 InChI InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-3/b17-7-;;/t5-,8+;;/m1../s1 C12H11N6Na2O10S2 -1 Marvin 26.1 7 2026-09-18 +C13016 InChIKey BGGXRVPCJUKHTQ-AHCAJXDVSA-K Marvin 26.1 7 2026-09-18 +C13024 SMILE [Na+].OC(=N[C@@H](C([O-])=N[C@H]1[C@H]2SCC(C[n+]3ccc(CCS([O-])(=O)=O)cc3)=C(N2C1=O)C([O-])=O)c1ccccc1)c1c[nH+]c([nH]1)C([O-])=O C28H24N6NaO10S2 -1 Marvin 26.1 7 2026-09-18 +C13024 InChI InChI=1S/C28H26N6O10S2.Na/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44;/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44);/q;+1/p-2/t19-,20-,26-;/m1./s1 C28H24N6NaO10S2 -1 Marvin 26.1 7 2026-09-18 +C13024 InChIKey AFRHBNZCLNRBKP-USSRSQKSSA-L Marvin 26.1 7 2026-09-18 +C13031 SMILE [Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP([O-])([O-])=O C23H30Cl2NNa2O6P 0 Marvin 26.1 7 2026-09-18 +C13031 InChI InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1 C23H30Cl2NNa2O6P 0 Marvin 26.1 7 2026-09-18 +C13031 InChIKey IIUMCNJTGSMNRO-VVSKJQCTSA-L Marvin 26.1 7 2026-09-18 +C13034 SMILE OCC(Br)(CO)[N+]([O-])=O C3H6BrNO4 0 Marvin 26.1 7 2026-09-18 +C13034 InChI InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 C3H6BrNO4 0 Marvin 26.1 7 2026-09-18 +C13034 InChIKey LVDKZNITIUWNER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13037 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C20H28O 0 Marvin 26.1 7 2026-09-18 +C13037 InChI InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-18 +C13037 InChIKey YNVGQYHLRCDXFQ-XGXHKTLJSA-N Marvin 26.1 7 2026-09-18 +C13038 SMILE [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 +C13038 InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 +C13038 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13044 SMILE CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC C27H50O6 0 Marvin 26.1 7 2026-09-18 +C13044 InChI InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 C27H50O6 0 Marvin 26.1 7 2026-09-18 +C13044 InChIKey VLPFTAMPNXLGLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13048 SMILE CCOP(=O)(CC)Oc1ccc(cc1)[N+]([O-])=O C10H14NO5P 0 Marvin 26.1 7 2026-09-18 +C13048 InChI InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 C10H14NO5P 0 Marvin 26.1 7 2026-09-18 +C13048 InChIKey XXUJMEYKYHETBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13050 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 +C13050 InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 +C13050 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L Marvin 26.1 7 2026-09-18 +C13051 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 +C13051 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 +C13051 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-18 +C13055 SMILE [Cl-].CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23ClN2O9 -2 Marvin 26.1 7 2026-09-18 +C13055 InChI InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1 C22H23ClN2O9 -2 Marvin 26.1 7 2026-09-18 +C13055 InChIKey UBDNTYUBJLXUNN-IFLJXUKPSA-L Marvin 26.1 7 2026-09-18 +C13058 SMILE [Ca++].[NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6CaNO4 1 Marvin 26.1 7 2026-09-18 +C13058 InChI InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-1/t2-;/m0./s1 C4H6CaNO4 1 Marvin 26.1 7 2026-09-18 +C13058 InChIKey OPSXJNAGCGVGOG-DKWTVANSSA-M Marvin 26.1 7 2026-09-18 +C13061 SMILE CC([O-])=[NH+]c1ccc(cc1)S(=O)(=O)[N-]c1cc(C)on1 C12H12N3O4S -1 Marvin 26.1 7 2026-09-18 +C13061 InChI InChI=1S/C12H12N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H-,13,14,15,16)/q-1 C12H12N3O4S -1 Marvin 26.1 7 2026-09-18 +C13061 InChIKey XEBZENQFBGOOBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13072 SMILE [Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS([O-])(=O)=O)cc1)c1ccccn1 C18H13NNa2O8S2 0 Marvin 26.1 7 2026-09-18 +C13072 InChI InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2 C18H13NNa2O8S2 0 Marvin 26.1 7 2026-09-18 +C13072 InChIKey GOZDTZWAMGHLDY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13074 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1OC(C)=O)[NH+](C)C)OC(C)=O C41H65NO16 1 Marvin 26.1 7 2026-09-18 +C13077 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]12C C24H32O4 0 Marvin 26.1 7 2026-09-18 +C13077 InChI InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1 C24H32O4 0 Marvin 26.1 7 2026-09-18 +C13077 InChIKey JQIYNMYZKRGDFK-RUFWAXPRSA-N Marvin 26.1 7 2026-09-18 +C13085 SMILE [Na+].O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9NaO7 0 Marvin 26.1 7 2026-09-18 +C13085 InChI InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-5,8-11H,(H,12,13);/q;+1/p-1/t2-,3+,4-,5-;/m0./s1 C6H9NaO7 0 Marvin 26.1 7 2026-09-18 +C13085 InChIKey WNFHGZLVUQBPMA-JSCKKFHOSA-M Marvin 26.1 7 2026-09-18 +C13086 SMILE [O-]C(=O)CC[Ge](=O)O[Ge](=O)CCC([O-])=O C6H8Ge2O7 -2 Marvin 26.1 7 2026-09-18 +C13086 InChI InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2 C6H8Ge2O7 -2 Marvin 26.1 7 2026-09-18 +C13086 InChIKey XEABSBMNTNXEJM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13089 SMILE [Cl-].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C1=CSC(=[NH2+])N1 C20H25ClN5O7S2 -1 Marvin 26.1 7 2026-09-18 +C13089 InChI InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/p-1/b24-11-;/t12-,16-;/m1./s1 C20H25ClN5O7S2 -1 Marvin 26.1 7 2026-09-18 +C13089 InChIKey XAAOHMIKXULDKJ-IZXJIOGHSA-M Marvin 26.1 7 2026-09-18 +C13101 SMILE CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1 C18H22O2 0 Marvin 26.1 7 2026-09-18 +C13101 InChI InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3 C18H22O2 0 Marvin 26.1 7 2026-09-18 +C13101 InChIKey PBBGSZCBWVPOOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13102 SMILE [Bi+3].ON(O)O.[O-][N+]([O-])=O.[O-][N+]([O-])=O BiH3N3O9 1 Marvin 26.1 7 2026-09-18 +C13102 InChI InChI=1S/Bi.H3NO3.2NO3/c;3*2-1(3)4/h;2-4H;;/q+3;;2*-1 BiH3N3O9 1 Marvin 26.1 7 2026-09-18 +C13102 InChIKey MVXXZMNHGHTGHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13103 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C C35H60NO13 1 Marvin 26.1 7 2026-09-18 +C13103 InChI InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/p+1/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1 C35H60NO13 1 Marvin 26.1 7 2026-09-18 +C13103 InChIKey XYJOGTQLTFNMQG-KJHBSLKPSA-O Marvin 26.1 7 2026-09-18 +C13104 SMILE O.O.[Al+3].[Ca++].Nc1ccc(C([O-])=O)c(O)c1.Nc1ccc(C([O-])=O)c(O)c1 C14H16AlCaN2O8 3 Marvin 26.1 7 2026-09-18 +C13104 InChI InChI=1S/2C7H7NO3.Al.Ca.2H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;;2*1H2/q;;+3;+2;;/p-2 C14H16AlCaN2O8 3 Marvin 26.1 7 2026-09-18 +C13104 InChIKey PXYWZCMRSWPOAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13109 SMILE [Br-].C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1 C18H26BrNO3 0 Marvin 26.1 7 2026-09-18 +C13109 InChI InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17-;/m1./s1 C18H26BrNO3 0 Marvin 26.1 7 2026-09-18 +C13109 InChIKey XMLNCADGRIEXPK-SXMODBHXSA-M Marvin 26.1 7 2026-09-18 +C13110 SMILE [K+].CCC(Oc1ccccc1)C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C18H20KN2O5S -1 Marvin 26.1 7 2026-09-18 +C13110 InChI InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-2/t11?,12-,13+,16-;/m1./s1 C18H20KN2O5S -1 Marvin 26.1 7 2026-09-18 +C13110 InChIKey ULBKMFLWMIGVOJ-CFXUUZMDSA-L Marvin 26.1 7 2026-09-18 +C13112 SMILE [Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=[NH+]C(=N)C=CN23)[C@@H]1O C9H12ClN3O4 0 Marvin 26.1 7 2026-09-18 +C13112 InChI InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1 C9H12ClN3O4 0 Marvin 26.1 7 2026-09-18 +C13112 InChIKey KZOWNALBTMILAP-JBMRGDGGSA-N Marvin 26.1 7 2026-09-18 +C13127 SMILE [O-]C1=NC(=[NH2+])NC(=C1Br)c1ccccc1 C10H8BrN3O 0 Marvin 26.1 7 2026-09-18 +C13127 InChI InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15) C10H8BrN3O 0 Marvin 26.1 7 2026-09-18 +C13127 InChIKey CIUUIPMOFZIWIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13129 SMILE Cc1ccc(cc1)S([O-])(=O)=O.CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C C32H37N4O12S3 -1 Marvin 26.1 7 2026-09-18 +C13129 InChI InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/p-1/t14-,15-,16-,17+,18+,21-;/m1./s1 C32H37N4O12S3 -1 Marvin 26.1 7 2026-09-18 +C13129 InChIKey FFCSPKNZHGIDQM-CGAOXQFVSA-M Marvin 26.1 7 2026-09-18 +C13138 SMILE CCCCOCCOC(=O)c1cccnc1 C12H17NO3 0 Marvin 26.1 7 2026-09-18 +C13138 InChI InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3 C12H17NO3 0 Marvin 26.1 7 2026-09-18 +C13138 InChIKey IZJRISIINLJVBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13140 SMILE O.[Ca++] CaH2O 2 Marvin 26.1 7 2026-09-18 +C13140 InChI InChI=1S/Ca.H2O/h;1H2/q+2; CaH2O 2 Marvin 26.1 7 2026-09-18 +C13140 InChIKey ZLYHCTAZFNBBLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13142 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC([C@@H]3CCCO3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C17H18N5NaO6S2 0 Marvin 26.1 7 2026-09-18 +C13142 InChI InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1 C17H18N5NaO6S2 0 Marvin 26.1 7 2026-09-18 +C13142 InChIKey QRIBXVGHDLFNNE-VQWMGBAQSA-M Marvin 26.1 7 2026-09-18 +C13143 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H16N5NaO7S3 0 Marvin 26.1 7 2026-09-18 +C13143 InChI InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1 C19H16N5NaO7S3 0 Marvin 26.1 7 2026-09-18 +C13143 InChIKey RFLHUYUQCKHUKS-JUODUXDSSA-M Marvin 26.1 7 2026-09-18 +C13144 SMILE [Cl-].[O-]C(=O)\C=C\c1ccc(Cn2cc[nH+]c2)cc1 C13H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 +C13144 InChI InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/p-1/b6-5+; C13H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 +C13144 InChIKey CWKFWBJJNNPGAM-IPZCTEOASA-M Marvin 26.1 7 2026-09-18 +C13154 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-18 +C13154 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-18 +C13154 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-18 +C13167 SMILE CS([O-])(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C33H46N5O8S -1 Marvin 26.1 7 2026-09-18 +C13167 InChI InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/p-1/t20-,22-,24-,25+,26+,31-,32+;/m1./s1 C33H46N5O8S -1 Marvin 26.1 7 2026-09-18 +C13167 InChIKey TZGKQIBPZOZAKF-PJLVGBPESA-M Marvin 26.1 7 2026-09-18 +C13168 SMILE CS([O-])(=O)=O.CC(C)[C@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1 C36H44N5O8S -1 Marvin 26.1 7 2026-09-18 +C13168 InChI InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/p-1/t23-,25-,27-,28+,29+,34-,35+;/m1./s1 C36H44N5O8S -1 Marvin 26.1 7 2026-09-18 +C13168 InChIKey SPXACGZWWVIDGR-SPZWACKZSA-M Marvin 26.1 7 2026-09-18 +C13173 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O C41H77N2O15 1 Marvin 26.1 7 2026-09-18 +C13173 InChI InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/p+1/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 C41H77N2O15 1 Marvin 26.1 7 2026-09-18 +C13173 InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-O Marvin 26.1 7 2026-09-18 +C13179 SMILE C[NH+]1CCN(CC1)c1c(F)cc2C(=O)C(=CN(CCF)c2c1F)C([O-])=O C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 +C13179 InChI InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 +C13179 InChIKey XBJBPGROQZJDOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13182 SMILE [Cl-].NC(=[NH2+])NCC1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1 C23H28ClN3O4 0 Marvin 26.1 7 2026-09-18 +C13182 InChI InChI=1S/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H C23H28ClN3O4 0 Marvin 26.1 7 2026-09-18 +C13182 InChIKey ZNYYFCHDQJQKOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13183 SMILE OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O C42H70O35 0 Marvin 26.1 7 2026-09-18 +C13183 InChI InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-,25-,26-,27-,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C42H70O35 0 Marvin 26.1 7 2026-09-18 +C13183 InChIKey WHGYBXFWUBPSRW-LUOSRCAOSA-N Marvin 26.1 7 2026-09-18 +C13189 SMILE [Ca++].[Br-].[Br-] Br2Ca 0 Marvin 26.1 7 2026-09-18 +C13189 InChI InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2 Br2Ca 0 Marvin 26.1 7 2026-09-18 +C13189 InChIKey WGEFECGEFUFIQW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13192 SMILE [K+].[K+].[O-]S([O-])(=O)=O K2O4S 0 Marvin 26.1 7 2026-09-18 +C13192 InChI InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 K2O4S 0 Marvin 26.1 7 2026-09-18 +C13192 InChIKey OTYBMLCTZGSZBG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13194 SMILE [Ca++].[O-]S([O-])(=O)=O CaO4S 0 Marvin 26.1 7 2026-09-18 +C13194 InChI InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CaO4S 0 Marvin 26.1 7 2026-09-18 +C13194 InChIKey OSGAYBCDTDRGGQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13197 SMILE [K+].[K+].OP([O-])([O-])=O HK2O4P 0 Marvin 26.1 7 2026-09-18 +C13197 InChI InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 HK2O4P 0 Marvin 26.1 7 2026-09-18 +C13197 InChIKey ZPWVASYFFYYZEW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13198 SMILE [K+].[Br-] BrK 0 Marvin 26.1 7 2026-09-18 +C13198 InChI InChI=1S/BrH.K/h1H;/q;+1/p-1 BrK 0 Marvin 26.1 7 2026-09-18 +C13198 InChIKey IOLCXVTUBQKXJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13199 SMILE [Na+].[Na+].[O-]S([O-])(=O)=O Na2O4S 0 Marvin 26.1 7 2026-09-18 +C13199 InChI InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 Na2O4S 0 Marvin 26.1 7 2026-09-18 +C13199 InChIKey PMZURENOXWZQFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13202 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1 C31H52O3 0 Marvin 26.1 7 2026-09-18 +C13202 InChI InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 C31H52O3 0 Marvin 26.1 7 2026-09-18 +C13202 InChIKey ZAKOWWREFLAJOT-CEFNRUSXSA-N Marvin 26.1 7 2026-09-18 +C13229 SMILE O.[Na+].CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H18N3NaO5S 0 Marvin 26.1 7 2026-09-18 +C13229 InChI InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1 C13H18N3NaO5S 0 Marvin 26.1 7 2026-09-18 +C13229 InChIKey UNZIDPIPYUMVPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13235 SMILE [Cl-].CCC([NH2+]C(C)C)C(O)c1ccc(O)c2nc(O)ccc12 C16H23ClN2O3 0 Marvin 26.1 7 2026-09-18 +C13235 InChI InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H C16H23ClN2O3 0 Marvin 26.1 7 2026-09-18 +C13235 InChIKey AEQDBKHAAWUCMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13240 SMILE CCOCC C4H10O 0 Marvin 26.1 7 2026-09-18 +C13240 InChI InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 C4H10O 0 Marvin 26.1 7 2026-09-18 +C13240 InChIKey RTZKZFJDLAIYFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13244 SMILE CN1N(C(=O)C=C1C)c1ccccc1 C11H12N2O 0 Marvin 26.1 7 2026-09-18 +C13244 InChI InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C11H12N2O 0 Marvin 26.1 7 2026-09-18 +C13244 InChIKey VEQOALNAAJBPNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13249 SMILE O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C6H9Na3O9 0 Marvin 26.1 7 2026-09-18 +C13249 InChI InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3 C6H9Na3O9 0 Marvin 26.1 7 2026-09-18 +C13249 InChIKey NLJMYIDDQXHKNR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C13254 SMILE [O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1 C48H48N4O6S2 0 Marvin 26.1 7 2026-09-18 +C13254 InChI InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16) C48H48N4O6S2 0 Marvin 26.1 7 2026-09-18 +C13254 InChIKey CJUOSBUQOWKEKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13269 SMILE CN=C([O-])C[C@@H]([NH3+])C([O-])=N[C@@H](C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)c1ccc(O)cc1 C21H24N5O7S -3 Marvin 26.1 7 2026-09-18 +C13269 InChI InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/p-3/t11-,13-,14-,15+,19-/m1/s1 C21H24N5O7S -3 Marvin 26.1 7 2026-09-18 +C13269 InChIKey BHELIUBJHYAEDK-OAIUPTLZSA-K Marvin 26.1 7 2026-09-18 +C13273 SMILE CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO C20H34O2 0 Marvin 26.1 7 2026-09-18 +C13273 InChI InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- C20H34O2 0 Marvin 26.1 7 2026-09-18 +C13273 InChIKey SUWYPNNPLSRNPS-UNTSEYQFSA-N Marvin 26.1 7 2026-09-18 +C13280 SMILE OC(=NCCO[N+]([O-])=O)c1cccnc1 C8H9N3O4 0 Marvin 26.1 7 2026-09-18 +C13280 InChI InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12) C8H9N3O4 0 Marvin 26.1 7 2026-09-18 +C13280 InChIKey LBHIOVVIQHSOQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13297 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)=O C23H38O 0 Marvin 26.1 7 2026-09-18 +C13297 InChI InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+ C23H38O 0 Marvin 26.1 7 2026-09-18 +C13297 InChIKey HUCXKZBETONXFO-NJFMWZAGSA-N Marvin 26.1 7 2026-09-18 +C13299 SMILE CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O C35H58O12 0 Marvin 26.1 7 2026-09-18 +C13299 InChI InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1 C35H58O12 0 Marvin 26.1 7 2026-09-18 +C13299 InChIKey AGJUUQSLGVCRQA-SWOUQTJZSA-N Marvin 26.1 7 2026-09-18 +C13301 SMILE CC([O-])=O.CCN=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](COC(C)(C)C)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C([O-])[C@H](Cc1c[nH]c2ccccc12)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C62H81N16O15 -9 Marvin 26.1 7 2026-09-18 +C13301 InChI InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/p-9/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1 C62H81N16O15 -9 Marvin 26.1 7 2026-09-18 +C13301 InChIKey PYMDEDHDQYLBRT-DRIHCAFSSA-E Marvin 26.1 7 2026-09-18 +C13309 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C30H44O2 0 Marvin 26.1 7 2026-09-18 +C13309 InChI InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+ C30H44O2 0 Marvin 26.1 7 2026-09-18 +C13309 InChIKey UDYIPZFWVJJQJF-NCELDCMTSA-N Marvin 26.1 7 2026-09-18 +C13310 SMILE [Na+].C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C([O-])=O C12H14NNaO5S 0 Marvin 26.1 7 2026-09-18 +C13310 InChI InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1 C12H14NNaO5S 0 Marvin 26.1 7 2026-09-18 +C13310 InChIKey ICSAXRANXQSPQP-VUKDEKJYSA-M Marvin 26.1 7 2026-09-18 +C13311 SMILE [O-]C1=N[C@H](CC1)C(=O)N1CCCCC1 C10H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C13311 InChI InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/p-1/t8-/m1/s1 C10H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C13311 InChIKey GOWRRBABHQUJMX-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +C13326 SMILE [Ca++].[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 C38H48CaN2O6 0 Marvin 26.1 7 2026-09-18 +C13326 InChI InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1 C38H48CaN2O6 0 Marvin 26.1 7 2026-09-18 +C13326 InChIKey PMRVFZXOCRHXFE-FMEJWYFOSA-L Marvin 26.1 7 2026-09-18 +C13334 SMILE O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O C25H23FNO4 -1 Marvin 26.1 7 2026-09-18 +C13334 InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1 C25H23FNO4 -1 Marvin 26.1 7 2026-09-18 +C13334 InChIKey VGYFMXBACGZSIL-MCBHFWOFSA-M Marvin 26.1 7 2026-09-18 +C13342 SMILE CCC(=O)c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C13342 InChI InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C13342 InChIKey RARSHUDCJQSEFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13355 SMILE COc1ccc(cc1)C(=O)N1CCCC1=O C12H13NO3 0 Marvin 26.1 7 2026-09-18 +C13355 InChI InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 C12H13NO3 0 Marvin 26.1 7 2026-09-18 +C13355 InChIKey ZXNRTKGTQJPIJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13358 SMILE CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC C28H40O7 0 Marvin 26.1 7 2026-09-18 +C13358 InChI InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 C28H40O7 0 Marvin 26.1 7 2026-09-18 +C13358 InChIKey FOGXJPFPZOHSQS-AYVLZSQQSA-N Marvin 26.1 7 2026-09-18 +C13364 SMILE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\CC C22H34O2 0 Marvin 26.1 7 2026-09-18 +C13364 InChI InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8-,12-11-,15-14-,18-17- C22H34O2 0 Marvin 26.1 7 2026-09-18 +C13364 InChIKey SSQPWTVBQMWLSZ-XAJGXLQPSA-N Marvin 26.1 7 2026-09-18 +C13373 SMILE [Xe] Xe 0 Marvin 26.1 7 2026-09-18 +C13373 InChI InChI=1S/Xe Xe 0 Marvin 26.1 7 2026-09-18 +C13373 InChIKey FHNFHKCVQCLJFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13376 SMILE [Na+].CC1=CC(=O)C(=CN1)C([O-])=N[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O)c1ccc(O)cc1 C25H21N8NaO7S2 -2 Marvin 26.1 7 2026-09-18 +C13376 InChI InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-3/t17-,18-,23-;/m1./s1 C25H21N8NaO7S2 -2 Marvin 26.1 7 2026-09-18 +C13376 InChIKey RIWWMGQFMUUYIY-ALLHVENQSA-K Marvin 26.1 7 2026-09-18 +C13377 SMILE [Cl-].[Cl-].[Hg++] Cl2Hg 0 Marvin 26.1 7 2026-09-18 +C13377 InChI InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2 Cl2Hg 0 Marvin 26.1 7 2026-09-18 +C13377 InChIKey LWJROJCJINYWOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13378 SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc(C(O)CO)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O9P2S -1 Marvin 26.1 7 2026-09-18 +C13378 InChI InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,11,19-20H,3-4,6-7H2,1-2H3,(H4-,15,16,17,21,22,23,24,25)/p-1 C14H21N4O9P2S -1 Marvin 26.1 7 2026-09-18 +C13378 InChIKey IVZLQSNMVFZOLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13383 SMILE IC(I)I CHI3 0 Marvin 26.1 7 2026-09-18 +C13383 InChI InChI=1S/CHI3/c2-1(3)4/h1H CHI3 0 Marvin 26.1 7 2026-09-18 +C13383 InChIKey OKJPEAGHQZHRQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13391 SMILE O.O.O.[Al+3] AlH6O3 3 Marvin 26.1 7 2026-09-18 +C13391 InChI InChI=1S/Al.3H2O/h;3*1H2/q+3;;; AlH6O3 3 Marvin 26.1 7 2026-09-18 +C13391 InChIKey WNROFYMDJYEPJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13392 SMILE c1cc2cccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-18 +C13392 InChI InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-18 +C13392 InChIKey CUFNKYGDVFVPHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13400 SMILE O.O.[Mg++].[Al+3].OC([O-])=O.[NH3+]CC([O-])=O.CC(=O)Oc1ccccc1C([O-])=O C12H17AlMgNO11 3 Marvin 26.1 7 2026-09-18 +C13400 InChI InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-2 C12H17AlMgNO11 3 Marvin 26.1 7 2026-09-18 +C13400 InChIKey BRJPWEPTDCKYHE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13403 SMILE [Na+].[O-]C(=O)c1ccccc1.CN1c2ncn(C)c2C(=O)N(C)C1=O C15H15N4NaO4 0 Marvin 26.1 7 2026-09-18 +C13403 InChI InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1 C15H15N4NaO4 0 Marvin 26.1 7 2026-09-18 +C13403 InChIKey JWBPVFVNISJVEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13410 SMILE CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F C15H12Cl2F4O2 0 Marvin 26.1 7 2026-09-18 +C13410 InChI InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1 C15H12Cl2F4O2 0 Marvin 26.1 7 2026-09-18 +C13410 InChIKey DDVNRFNDOPPVQJ-HQJQHLMTSA-N Marvin 26.1 7 2026-09-18 +C13414 SMILE [Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O C15H17NaO3S 0 Marvin 26.1 7 2026-09-18 +C13414 InChI InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1 C15H17NaO3S 0 Marvin 26.1 7 2026-09-18 +C13414 InChIKey KXGWXVVNYQOMQZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13415 SMILE CCCCOC(=O)C(=C)C#N C8H11NO2 0 Marvin 26.1 7 2026-09-18 +C13415 InChI InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3 C8H11NO2 0 Marvin 26.1 7 2026-09-18 +C13415 InChIKey JJJFUHOGVZWXNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13416 SMILE [Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H19NaO5S 0 Marvin 26.1 7 2026-09-18 +C13416 InChI InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1 C18H19NaO5S 0 Marvin 26.1 7 2026-09-18 +C13416 InChIKey QTTMOCOWZLSYSV-QWAPEVOJSA-M Marvin 26.1 7 2026-09-18 +C13422 SMILE CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C27H40O6 0 Marvin 26.1 7 2026-09-18 +C13422 InChI InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 C27H40O6 0 Marvin 26.1 7 2026-09-18 +C13422 InChIKey XZSVYVIYKBHVMV-FOMYWIRZSA-N Marvin 26.1 7 2026-09-18 +C13425 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-18 +C13425 InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-18 +C13425 InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 +C13426 SMILE CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC([O-])=O C22H34IO2 -1 Marvin 26.1 7 2026-09-18 +C13426 InChI InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/p-1/i23-4 C22H34IO2 -1 Marvin 26.1 7 2026-09-18 +C13426 InChIKey NPCIWINHUDIWAV-NSYCNWAXSA-M Marvin 26.1 7 2026-09-18 +C13427 SMILE [Zn++].ON1C=CC=CC1=S.ON1C=CC=CC1=S C10H10N2O2S2Zn 2 Marvin 26.1 7 2026-09-18 +C13427 InChI InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,7H;/q;;+2 C10H10N2O2S2Zn 2 Marvin 26.1 7 2026-09-18 +C13427 InChIKey BCBOXVMNNRPTFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13429 SMILE [Na+].C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC([O-])=[NH+]c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I.CC([O-])=[NH+]c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I C29H34I6N5NaO13 0 Marvin 26.1 7 2026-09-18 +C13429 InChI InChI=1S/2C11H9I3N2O4.C7H17NO5.Na/c2*1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3;/q;;;+1/p-1/t;;4-,5+,6+,7+;/m..0./s1 C29H34I6N5NaO13 0 Marvin 26.1 7 2026-09-18 +C13429 InChIKey XZNXVSDNACTASG-RZNNTOFGSA-M Marvin 26.1 7 2026-09-18 +C13431 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C40H56O4 0 Marvin 26.1 7 2026-09-18 +C13431 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +C13431 InChIKey PGYAYSRVSAJXTE-FTLOKQSXSA-N Marvin 26.1 7 2026-09-18 +C13433 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +C13433 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +C13433 InChIKey SZCBXWMUOPQSOX-NLNQYMAJSA-N Marvin 26.1 7 2026-09-18 +C13440 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C18H18N3O6S -1 Marvin 26.1 7 2026-09-18 +C13440 InChI InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,13-,17-/m1/s1 C18H18N3O6S -1 Marvin 26.1 7 2026-09-18 +C13440 InChIKey FUBBGQLTSCSAON-PBFPGSCMSA-M Marvin 26.1 7 2026-09-18 +C13441 SMILE [Cl-].[Cl-].COc1cc2[nH]c3[C@H]4C[C@H]5[C@@H](C[NH+]4CCc3c2cc1OC)[C@H](C)OC=C5C(=O)OCC[NH+](C)C C26H37Cl2N3O5 0 Marvin 26.1 7 2026-09-18 +C13441 InChI InChI=1S/C26H35N3O5.2ClH/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3;;/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3;2*1H/t15-,17-,19-,22+;;/m0../s1 C26H37Cl2N3O5 0 Marvin 26.1 7 2026-09-18 +C13441 InChIKey RDKIYVYHCBJDMF-DGCKWTARSA-N Marvin 26.1 7 2026-09-18 +C13444 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O C25H28O3 0 Marvin 26.1 7 2026-09-18 +C13444 InChI InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 C25H28O3 0 Marvin 26.1 7 2026-09-18 +C13444 InChIKey UYIFTLBWAOGQBI-BZDYCCQFSA-N Marvin 26.1 7 2026-09-18 +C13450 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O C58H84N2O18 0 Marvin 26.1 7 2026-09-18 +C13450 InChI InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C58H84N2O18 0 Marvin 26.1 7 2026-09-18 +C13450 InChIKey IDWJWYPAJJDASX-GHGKSYLMSA-N Marvin 26.1 7 2026-09-18 +C13451 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O C58H84N2O18 0 Marvin 26.1 7 2026-09-18 +C13451 InChI InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C58H84N2O18 0 Marvin 26.1 7 2026-09-18 +C13451 InChIKey LWTOHQGGAJCWFV-PLHGDVIKSA-N Marvin 26.1 7 2026-09-18 +C13452 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 +C13452 InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 +C13452 InChIKey LRBQNJMCXXYXIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13453 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O C15H22O3 0 Marvin 26.1 7 2026-09-18 +C13453 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +C13453 InChIKey ZTALKMXOHWQNIA-TVBSHJCBSA-N Marvin 26.1 7 2026-09-18 +C13454 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-18 +C13454 InChI InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t11-,14+,15-/m0/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 +C13454 InChIKey XTFOFYSQUZTRGJ-SAZLWWCESA-M Marvin 26.1 7 2026-09-18 +C13455 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 +C13455 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +C13455 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 +C13456 SMILE C\C(=C\CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-18 +C13456 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +C13456 InChIKey GRJFTUSJGMRSSJ-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 +C13478 SMILE Clc1ccc([C@@H]2CS\C(S2)=C(\C#N)n2ccnc2)c(Cl)c1 C14H9Cl2N3S2 0 Marvin 26.1 7 2026-09-18 +C13478 InChI InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 C14H9Cl2N3S2 0 Marvin 26.1 7 2026-09-18 +C13478 InChIKey YTAOBBFIOAEMLL-REQDGWNSSA-N Marvin 26.1 7 2026-09-18 +C13482 SMILE C[NH+](C)CCOP([O-])([O-])=O C4H11NO4P -1 Marvin 26.1 7 2026-09-18 +C13482 InChI InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C4H11NO4P -1 Marvin 26.1 7 2026-09-18 +C13482 InChIKey BLHVJAAEHMLMOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13487 SMILE COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F C18H20F4O3 0 Marvin 26.1 7 2026-09-18 +C13487 InChI InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+ C18H20F4O3 0 Marvin 26.1 7 2026-09-18 +C13487 InChIKey KVIZNNVXXNFLMU-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +C13493 SMILE CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO C30H62O10 0 Marvin 26.1 7 2026-09-18 +C13493 InChI InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3 C30H62O10 0 Marvin 26.1 7 2026-09-18 +C13493 InChIKey ONJQDTZCDSESIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13494 SMILE O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCOc1cc(N)c(Cl)cc1C(O)=NCC1CN(Cc2ccc(F)cc2)CCO1 C27H34ClFN3O12 -3 Marvin 26.1 7 2026-09-18 +C13494 InChI InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2/p-3 C27H34ClFN3O12 -3 Marvin 26.1 7 2026-09-18 +C13494 InChIKey KVKIQHMTGSGTFO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C13500 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)O[*] C39H62NO19 -1 Marvin 26.1 7 2026-09-18 +C13503 SMILE [Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1 C40H30Cl2N10O6 0 Marvin 26.1 7 2026-09-18 +C13503 InChI InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2 C40H30Cl2N10O6 0 Marvin 26.1 7 2026-09-18 +C13503 InChIKey FSVCQIDHPKZJSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13505 SMILE [Na+].[O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4NaO8S2 -2 Marvin 26.1 7 2026-09-18 +C13505 InChI InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-3/t15-,17-,21-;/m1./s1 C22H17N4NaO8S2 -2 Marvin 26.1 7 2026-09-18 +C13505 InChIKey REACMANCWHKJSM-DWBVFMGKSA-K Marvin 26.1 7 2026-09-18 +C13508 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +C13511 SMILE [Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C18H33FeO21 0 Marvin 26.1 7 2026-09-18 +C13511 InChI InChI=1S/3C6H12O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1 C18H33FeO21 0 Marvin 26.1 7 2026-09-18 +C13511 InChIKey CZNVSLGYWMSMKE-OPDGVEILSA-K Marvin 26.1 7 2026-09-18 +C13515 SMILE O.[Rb+] H2ORb 1 Marvin 26.1 7 2026-09-18 +C13515 InChI 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C22H31ClN3O6S3 -1 Marvin 26.1 7 2026-09-18 +C13524 InChI InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)/p-1 C22H31ClN3O6S3 -1 Marvin 26.1 7 2026-09-18 +C13524 InChIKey BTOOUKJFDLARFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13526 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 +C13526 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 +C13526 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 +C13534 SMILE [Cl-].COc1c2OCOc2cc2CC[NH+](C)Cc12 C12H16ClNO3 0 Marvin 26.1 7 2026-09-18 +C13534 InChI InChI=1S/C12H15NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H C12H16ClNO3 0 Marvin 26.1 7 2026-09-18 +C13534 InChIKey RIRUUBOQEZYITM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13540 SMILE [O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C29H31ClN3O9S -3 Marvin 26.1 7 2026-09-18 +C13540 InChI InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/p-3/b;2*2-1- C29H31ClN3O9S -3 Marvin 26.1 7 2026-09-18 +C13540 InChIKey HYYMPXVEPSKZOU-SPIKMXEPSA-K Marvin 26.1 7 2026-09-18 +C13542 SMILE O.O.OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO C12H28O13 0 Marvin 26.1 7 2026-09-18 +C13542 InChI InChI=1S/C12H24O11.2H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;;/h4-21H,1-3H2;2*1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;;/m0../s1 C12H28O13 0 Marvin 26.1 7 2026-09-18 +C13542 InChIKey VAOUPFUEMFJHKI-MTURKXFLSA-N Marvin 26.1 7 2026-09-18 +C13546 SMILE [Cl-].Cc1nc(O)c(cc1-c1ccc2nccn2c1)C#N C14H10ClN4O -1 Marvin 26.1 7 2026-09-18 +C13546 InChI InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H/p-1 C14H10ClN4O -1 Marvin 26.1 7 2026-09-18 +C13546 InChIKey PWTBMBAQRAOAFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13547 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C C27H45IO 0 Marvin 26.1 7 2026-09-18 +C13547 InChI InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4 C27H45IO 0 Marvin 26.1 7 2026-09-18 +C13547 InChIKey QJHZPCLORSPENH-DRTKWHMQSA-N Marvin 26.1 7 2026-09-18 +C13548 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O C56H93O35 -1 Marvin 26.1 7 2026-09-18 +C13548 InChI InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18?,19-,20-,21-,22-,23-,24?,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1 C56H93O35 -1 Marvin 26.1 7 2026-09-18 +C13548 InChIKey LYRPNNXUPAXZGU-ZODXNGBPSA-M Marvin 26.1 7 2026-09-18 +C13550 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +C13550 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C13550 InChIKey IOWMKBFJCNLRTC-XWXSNNQWSA-N Marvin 26.1 7 2026-09-18 +C13553 SMILE [Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH2+]CS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O)NC(=O)C(CC[NH2+]CS([O-])(=O)=O)NC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)[NH2+][*])C(C)O C49H91N16Na5O27S5 3 Marvin 26.1 7 2026-09-18 +C13554 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C36H50O6 0 Marvin 26.1 7 2026-09-18 +C13554 InChI InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1 C36H50O6 0 Marvin 26.1 7 2026-09-18 +C13554 InChIKey SBQAKZYUNWNIRL-WNWSKZGLSA-N Marvin 26.1 7 2026-09-18 +C13556 SMILE [Ca++].OP([O-])([O-])=O.OP([O-])([O-])=O CaH2O8P2 -2 Marvin 26.1 7 2026-09-18 +C13556 InChI InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-4 CaH2O8P2 -2 Marvin 26.1 7 2026-09-18 +C13556 InChIKey YYRMJZQKEFZXMX-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C13557 SMILE [K+].[O-][N+]([O-])=O KNO3 0 Marvin 26.1 7 2026-09-18 +C13557 InChI InChI=1S/K.NO3/c;2-1(3)4/q+1;-1 KNO3 0 Marvin 26.1 7 2026-09-18 +C13557 InChIKey FGIUAXJPYTZDNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13558 SMILE [Na+].[Na+].OP([O-])([O-])=O HNa2O4P 0 Marvin 26.1 7 2026-09-18 +C13558 InChI InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 HNa2O4P 0 Marvin 26.1 7 2026-09-18 +C13558 InChIKey BNIILDVGGAEEIG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13563 SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-18 +C13563 InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-18 +C13563 InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13569 SMILE CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O C57H82O26 0 Marvin 26.1 7 2026-09-18 +C13569 InChI InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1 C57H82O26 0 Marvin 26.1 7 2026-09-18 +C13569 InChIKey ZYVSOIYQKUDENJ-WKSBCEQHSA-N Marvin 26.1 7 2026-09-18 +C13587 SMILE CCCCC\C=C\CCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H88Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13587 InChI InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/b8-7+/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H88Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13587 InChIKey YMWQIYMUNZBOOV-SFRGEMKNSA-G Marvin 26.1 7 2026-09-18 +C13588 SMILE CCCCCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13588 InChI InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13588 InChIKey BJNLLBUOHPVGFT-PKMGYIMSSA-G Marvin 26.1 7 2026-09-18 +C13591 SMILE [Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C C17H28ClNO4 0 Marvin 26.1 7 2026-09-18 +C13591 InChI InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H C17H28ClNO4 0 Marvin 26.1 7 2026-09-18 +C13591 InChIKey BLWNYSZZZWQCKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13610 SMILE CCC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13610 InChI InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p-7/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13610 InChIKey KSPOYQQCANXEDC-WNTLLCOUSA-G Marvin 26.1 7 2026-09-18 +C13612 SMILE CC(C)CCCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13612 InChI InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p-7/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 +C13612 InChIKey FHBQKTSCJKPYIO-RLDSMAAISA-G Marvin 26.1 7 2026-09-18 +C13613 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2N=C([O-])[C@H](N=C([O-])[C@@H]3N=C([O-])[C@H]4N=C([O-])[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)N=C([O-])[C@H]([NH3+])c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](N=C2[O-])C(O)=O C72H62Cl2N8O28 -6 Marvin 26.1 7 2026-09-18 +C13613 InChI InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/p-6/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1 C72H62Cl2N8O28 -6 Marvin 26.1 7 2026-09-18 +C13613 InChIKey SUFIXUDUKRJOBH-JSMFNTJWSA-H Marvin 26.1 7 2026-09-18 +C13619 SMILE O.O.O.[As+3].[As+3] As2H6O3 6 Marvin 26.1 7 2026-09-18 +C13619 InChI InChI=1S/2As.3H2O/h;;3*1H2/q2*+3;;; As2H6O3 6 Marvin 26.1 7 2026-09-18 +C13619 InChIKey QKZOLLZFOPWVEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13620 SMILE CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1 C15H11Br4O2 -1 Marvin 26.1 7 2026-09-18 +C13620 InChI InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3/p-1 C15H11Br4O2 -1 Marvin 26.1 7 2026-09-18 +C13620 InChIKey VEORPZCZECFIRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13621 SMILE CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 C15H13Br3O2 0 Marvin 26.1 7 2026-09-18 +C13621 InChI InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3 C15H13Br3O2 0 Marvin 26.1 7 2026-09-18 +C13621 InChIKey WYBOEVJIVYIEJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13622 SMILE CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1 C15H14Br2O2 0 Marvin 26.1 7 2026-09-18 +C13622 InChI InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3 C15H14Br2O2 0 Marvin 26.1 7 2026-09-18 +C13622 InChIKey CKNCVRMXCLUOJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13623 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1 C15H15BrO2 0 Marvin 26.1 7 2026-09-18 +C13623 InChI InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3 C15H15BrO2 0 Marvin 26.1 7 2026-09-18 +C13623 InChIKey VENULINRALIKKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13624 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-18 +C13624 InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 +C13624 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13625 SMILE CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1 C18H20O2 0 Marvin 26.1 7 2026-09-18 +C13625 InChI InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3 C18H20O2 0 Marvin 26.1 7 2026-09-18 +C13625 InChIKey MZLYLGGRVAFGBY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13626 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C13626 InChI InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C13626 InChIKey YGFAMQHMUSBLBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13628 SMILE CC(C)(C1=CC(=O)C(=O)C=C1)c1ccc(O)cc1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C13628 InChI InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C13628 InChIKey NZZDOSANPOZUPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13629 SMILE CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C13629 InChI InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C13629 InChIKey ODPHPWGPPAECAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13630 SMILE CCOc1ccc2N=C3C=CC(=O)C=C3Oc2c1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C13630 InChI InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C13630 InChIKey CRCWUBLTFGOMDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13631 SMILE CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C13631 InChI InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C13631 InChIKey HHOUSCIEKLBSGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13632 SMILE C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +C13632 InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C15H14O2 0 Marvin 26.1 7 2026-09-18 +C13632 InChIKey PMNXCGMIMVLCRP-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 +C13633 SMILE CC(C([O-])=O)(c1ccc(O)cc1)c1ccc(O)cc1 C15H13O4 -1 Marvin 26.1 7 2026-09-18 +C13633 InChI InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/p-1 C15H13O4 -1 Marvin 26.1 7 2026-09-18 +C13633 InChIKey YWXSOBSAHZIXED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13634 SMILE OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O4 0 Marvin 26.1 7 2026-09-18 +C13634 InChI InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2 C15H16O4 0 Marvin 26.1 7 2026-09-18 +C13634 InChIKey ABSPGUJLBOZTPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13635 SMILE OCC(=O)c1ccc(O)cc1 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C13635 InChI InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C13635 InChIKey KLAKIAVEMQMVBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13636 SMILE CC(=O)Oc1ccc(O)cc1 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C13636 InChI InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C13636 InChIKey HBMCQTHGYMTCOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13637 SMILE CCc1ccc(O)cc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +C13637 InChI InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +C13637 InChIKey HXDOZKJGKXYMEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13638 SMILE CC(O)c1ccc(O)cc1 C8H10O2 0 Marvin 26.1 7 2026-09-18 +C13638 InChI InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 +C13638 InChIKey PMRFBLQVGJNGLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13639 SMILE [Cl-].CC(C(O)c1ccccc1)[NH+](C)C C11H18ClNO 0 Marvin 26.1 7 2026-09-18 +C13639 InChI InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H C11H18ClNO 0 Marvin 26.1 7 2026-09-18 +C13639 InChIKey NTCYWJCEOILKNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13645 SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-18 +C13645 InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-18 +C13645 InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13646 SMILE NC(=[NH2+])NC(=[NH2+])Nc1cccc(Cl)c1 C8H12ClN5 2 Marvin 26.1 7 2026-09-18 +C13646 InChI InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2 C8H12ClN5 2 Marvin 26.1 7 2026-09-18 +C13646 InChIKey DIHXJZHAIHGSAW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C13650 SMILE NC(=[NH2+])N1CCc2ccccc2C1 C10H14N3 1 Marvin 26.1 7 2026-09-18 +C13650 InChI InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1 C10H14N3 1 Marvin 26.1 7 2026-09-18 +C13650 InChIKey JWPGJSVJDAJRLW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13652 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H18N3NaO4S 0 Marvin 26.1 7 2026-09-18 +C13652 InChI InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1 C16H18N3NaO4S 0 Marvin 26.1 7 2026-09-18 +C13652 InChIKey KLOHDWPABZXLGI-YWUHCJSESA-M Marvin 26.1 7 2026-09-18 +C13660 SMILE C1C[NH2+]CCN1.C1C[NH2+]CCN1.C1C[NH2+]CCN1.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C24H43N6O14 -3 Marvin 26.1 7 2026-09-18 +C13660 InChI InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2/p-3 C24H43N6O14 -3 Marvin 26.1 7 2026-09-18 +C13660 InChIKey JDDHUROHDHPVIO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C13662 SMILE NC(=[NH2+])NCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCC([NH3+])C([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H57N15O12S2 -8 Marvin 26.1 7 2026-09-18 +C13662 InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/p-8 C46H57N15O12S2 -8 Marvin 26.1 7 2026-09-18 +C13662 InChIKey KBZOIRJILGZLEJ-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +C13664 SMILE C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12 C13H19N2O 1 Marvin 26.1 7 2026-09-18 +C13664 InChI InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13H19N2O 1 Marvin 26.1 7 2026-09-18 +C13664 InChIKey HIYGARYIJIZXGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13665 SMILE Cc1[nH]c2ccc(O)cc2c1CC[NH3+] C11H15N2O 1 Marvin 26.1 7 2026-09-18 +C13665 InChI InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +C13665 InChIKey WYWNEDARFVJQSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13666 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 C17H21N2O2 1 Marvin 26.1 7 2026-09-18 +C13666 InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+ C17H21N2O2 1 Marvin 26.1 7 2026-09-18 +C13666 InChIKey ZNRGQMMCGHDTEI-ITGUQSILSA-O Marvin 26.1 7 2026-09-18 +C13667 SMILE NS(=O)(=O)c1cccc2c1c(cc1nc(O)c(O)nc21)[N+]([O-])=O C12H8N4O6S 0 Marvin 26.1 7 2026-09-18 +C13667 InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22) C12H8N4O6S 0 Marvin 26.1 7 2026-09-18 +C13667 InChIKey UQNAFPHGVPVTAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13668 SMILE Oc1nc2cc(C#N)c(cc2nc1O)[N+]([O-])=O C9H4N4O4 0 Marvin 26.1 7 2026-09-18 +C13668 InChI InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15) C9H4N4O4 0 Marvin 26.1 7 2026-09-18 +C13668 InChIKey RPXVIAFEQBNEAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13670 SMILE C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c1ccc(N)cc1 C19H19N3O3 0 Marvin 26.1 7 2026-09-18 +C13670 InChI InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 C19H19N3O3 0 Marvin 26.1 7 2026-09-18 +C13670 InChIKey JACAAXNEHGBPOQ-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +C13671 SMILE [NH3+][C@@H](CN1C=C(F)C([O-])=NC1=O)C([O-])=O C7H7FN3O4 -1 Marvin 26.1 7 2026-09-18 +C13671 InChI InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/p-1/t4-/m0/s1 C7H7FN3O4 -1 Marvin 26.1 7 2026-09-18 +C13671 InChIKey DBWPFHJYSTVBCZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +C13672 SMILE Cc1onc([O-])c1CC([NH3+])C([O-])=O C7H9N2O4 -1 Marvin 26.1 7 2026-09-18 +C13672 InChI InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/p-1 C7H9N2O4 -1 Marvin 26.1 7 2026-09-18 +C13672 InChIKey UUDAMDVQRQNNHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13673 SMILE Cc1onc(C([O-])=O)c1C[C@H]([NH3+])C([O-])=O C8H9N2O5 -1 Marvin 26.1 7 2026-09-18 +C13673 InChI InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/t5-/m0/s1 C8H9N2O5 -1 Marvin 26.1 7 2026-09-18 +C13673 InChIKey JDNMYUBSFDGCSX-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C13674 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCCN=C([O-])Cc1cccc2ccccc12 C22H36N4O 2 Marvin 26.1 7 2026-09-18 +C13674 InChI InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)/p+2 C22H36N4O 2 Marvin 26.1 7 2026-09-18 +C13674 InChIKey ZUINPPQIQARTKX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C13675 SMILE O=C(N1CCCCC1)c1ccc2nccnc2c1 C14H15N3O 0 Marvin 26.1 7 2026-09-18 +C13675 InChI InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 C14H15N3O 0 Marvin 26.1 7 2026-09-18 +C13675 InChIKey ANDGGVOPIJEHOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13676 SMILE CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1 C19H24N2O3S 0 Marvin 26.1 7 2026-09-18 +C13676 InChI InChI=1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22) C19H24N2O3S 0 Marvin 26.1 7 2026-09-18 +C13676 InChIKey SQLIWPPPMPRBNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13677 SMILE [I-].C[N+](C)(C)Cc1ccc(cc1)N1C(=O)C=CC1=O C14H17IN2O2 0 Marvin 26.1 7 2026-09-18 +C13677 InChI InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1 C14H17IN2O2 0 Marvin 26.1 7 2026-09-18 +C13677 InChIKey CYQZRTCPSJCHIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13678 SMILE [I-].C[N+](C)(C)c1ccc(cc1)N1C(=O)C=CC1=O C13H15IN2O2 0 Marvin 26.1 7 2026-09-18 +C13678 InChI InChI=1S/C13H15N2O2.HI/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17;/h4-9H,1-3H3;1H/q+1;/p-1 C13H15IN2O2 0 Marvin 26.1 7 2026-09-18 +C13678 InChIKey BFXYMHXQRLNFAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13679 SMILE [Cl-].[Cl-].N#[N+]N=C1C=CC[N+](CCCCCCCCCC[N+]2=CC(C=CC2)=N[N+]#N)=C1 C20H30Cl2N8 2 Marvin 26.1 7 2026-09-18 +C13679 InChI InChI=1S/C20H30N8.2ClH/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,17-18H,1-8,13-16H2;2*1H/q+4;;/p-2 C20H30Cl2N8 2 Marvin 26.1 7 2026-09-18 +C13679 InChIKey YJXNCLFFJGCZAU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C13680 SMILE CC(=O)O[C@H]1C[C@@H](Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]11O[C@H]21)C(C)=C C22H24O8 0 Marvin 26.1 7 2026-09-18 +C13680 InChI InChI=1S/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H,1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1 C22H24O8 0 Marvin 26.1 7 2026-09-18 +C13680 InChIKey KGRIGHVGXOOCOY-ALYDTWDZSA-N Marvin 26.1 7 2026-09-18 +C13681 SMILE F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N C8H10BF4N3 0 Marvin 26.1 7 2026-09-18 +C13681 InChI InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1 C8H10BF4N3 0 Marvin 26.1 7 2026-09-18 +C13681 InChIKey KLSVPEXDCDPIFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13682 SMILE CO[C@H]1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 +C13682 InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/t13-,16-/m0/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 +C13682 InChIKey ALSKYCOJJPXPFS-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 +C13683 SMILE O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)[NH2+]2)[C@@H]1\C=C\C#C C19H26NO 1 Marvin 26.1 7 2026-09-18 +C13683 InChI InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/p+1/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1 C19H26NO 1 Marvin 26.1 7 2026-09-18 +C13683 InChIKey JBRYWENFVHQBGY-GFSCOHCQSA-O Marvin 26.1 7 2026-09-18 +C13684 SMILE [Cl-].CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H33Cl2N2O5S -1 Marvin 26.1 7 2026-09-18 +C13684 InChI InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/p-1/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1 C18H33Cl2N2O5S -1 Marvin 26.1 7 2026-09-18 +C13684 InChIKey AUODDLQVRAJAJM-XJQDNNTCSA-M Marvin 26.1 7 2026-09-18 +C13687 SMILE CC#CC#CC#C\C=C\[C@@H]1OCCC[C@H]1O C14H14O2 0 Marvin 26.1 7 2026-09-18 +C13687 InChI InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-18 +C13687 InChIKey WFJPISZWZQHNLX-GELOPOQCSA-N Marvin 26.1 7 2026-09-18 +C13688 SMILE NC(=[NH2+])NCCCCC([O-])=O C6H13N3O2 0 Marvin 26.1 7 2026-09-18 +C13688 InChI InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C6H13N3O2 0 Marvin 26.1 7 2026-09-18 +C13688 InChIKey UKUBCVAQGIZRHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13689 SMILE [Cl-].[O-]S(=O)(=O)c1ccccc1[N+]#N C6H4ClN2O3S -1 Marvin 26.1 7 2026-09-18 +C13689 InChI InChI=1S/C6H4N2O3S.ClH/c7-8-5-3-1-2-4-6(5)12(9,10)11;/h1-4H;1H/p-1 C6H4ClN2O3S -1 Marvin 26.1 7 2026-09-18 +C13689 InChIKey VVIIRGAZGBCWCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13690 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +C13690 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +C13690 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13691 SMILE [NH3+]CCc1ccc(OS([O-])(=O)=O)c(O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +C13691 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +C13691 InChIKey DEKNNWJXAQTLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13692 SMILE C1CCc2nnnn2CC1 C6H10N4 0 Marvin 26.1 7 2026-09-18 +C13692 InChI InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 C6H10N4 0 Marvin 26.1 7 2026-09-18 +C13692 InChIKey CWRVKFFCRWGWCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13693 SMILE [O-]c1noc2C[NH2+]CCc12 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +C13693 InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +C13693 InChIKey ZXRVKCBLGJOCEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13694 SMILE [O-]C(=O)C1=CC[NH2+]CC1 C6H9NO2 0 Marvin 26.1 7 2026-09-18 +C13694 InChI InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-18 +C13694 InChIKey KRVDMABBKYMBHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13695 SMILE NC(=[NH2+])S\C=C/C([O-])=O C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 +C13695 InChI InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1- C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 +C13695 InChIKey QEYNZJBVNYDZKZ-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +C13696 SMILE [NH3+][C@@H]1CC[C@H](C1)C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C13696 InChI InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +C13696 InChIKey MLLSSTJTARJLHK-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 +C13697 SMILE [O-]C(=O)c1ccccc1Nc1ccccc1 C13H10NO2 -1 Marvin 26.1 7 2026-09-18 +C13697 InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/p-1 C13H10NO2 -1 Marvin 26.1 7 2026-09-18 +C13697 InChIKey ZWJINEZUASEZBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13698 SMILE [O-]C(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F C13H8F3N2O2 -1 Marvin 26.1 7 2026-09-18 +C13698 InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/p-1 C13H8F3N2O2 -1 Marvin 26.1 7 2026-09-18 +C13698 InChIKey JZFPYUNJRRFVQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13699 SMILE [O-]C(=O)c1c2ccccc2cc2ccccc12 C15H9O2 -1 Marvin 26.1 7 2026-09-18 +C13699 InChI InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/p-1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 +C13699 InChIKey XGWFJBFNAQHLEF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13700 SMILE CC(C)(Oc1ccc(Cl)cc1)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C13700 InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C13700 InChIKey TXCGAZHTZHNUAI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13701 SMILE CC(Oc1ccc(Cl)cc1)C([O-])=O C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 +C13701 InChI InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1 C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 +C13701 InChIKey DKHJWWRYTONYHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13702 SMILE CC([O-])=[NH+]c1ccc(\C=C\c2ccc(cc2S([O-])(=O)=O)N=C=S)c(c1)S([O-])(=O)=O C17H12N2O7S3 -2 Marvin 26.1 7 2026-09-18 +C13702 InChI InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b3-2+ C17H12N2O7S3 -2 Marvin 26.1 7 2026-09-18 +C13702 InChIKey YJCCSLGGODRWKK-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 +C13703 SMILE C[C@]1(Cc2cc(OCC([O-])=O)c(Cl)c(Cl)c2C1=O)C1CCCC1 C17H17Cl2O4 -1 Marvin 26.1 7 2026-09-18 +C13703 InChI InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C17H17Cl2O4 -1 Marvin 26.1 7 2026-09-18 +C13703 InChIKey RNOJGTHBMJBOSP-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +C13704 SMILE COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S([O-])(=O)=O)c5OC)S([O-])(=O)=O)c4OC)S([O-])(=O)=O)c3OC)S([O-])(=O)=O C32H28O16S4 -4 Marvin 26.1 7 2026-09-18 +C13704 InChI InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-4 C32H28O16S4 -4 Marvin 26.1 7 2026-09-18 +C13704 InChIKey MAEQQHLPBNHRBX-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C13705 SMILE [O-]C(=O)c1cc(ccc1NCCCc1ccccc1)[N+]([O-])=O C16H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C13705 InChI InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)/p-1 C16H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C13705 InChIKey WBSMIPAMAXNXFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13706 SMILE [O-][N+](=O)c1ccc(\C=C\c2ccc(cc2S([O-])(=O)=O)[N+]([O-])=O)c(c1)S([O-])(=O)=O C14H8N2O10S2 -2 Marvin 26.1 7 2026-09-18 +C13706 InChI InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2/b2-1+ C14H8N2O10S2 -2 Marvin 26.1 7 2026-09-18 +C13706 InChIKey UETHPMGVZHBAFB-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +C13707 SMILE CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC([O-])=O)O1 C20H31F2O5 -1 Marvin 26.1 7 2026-09-18 +C13707 InChI InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/p-1/t14-,15-,17-,20-/m1/s1 C20H31F2O5 -1 Marvin 26.1 7 2026-09-18 +C13707 InChIKey WGFOBBZOWHGYQH-MXHNKVEKSA-M Marvin 26.1 7 2026-09-18 +C13708 SMILE CC(C)CN1c2[nH]cnc2C(=O)N(C)C1=O C10H14N4O2 0 Marvin 26.1 7 2026-09-18 +C13708 InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) C10H14N4O2 0 Marvin 26.1 7 2026-09-18 +C13708 InChIKey APIXJSLKIYYUKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13709 SMILE CCCN1c2[nH]c(nc2C(=O)N(CCC)C1=O)C1CCCC1 C16H24N4O2 0 Marvin 26.1 7 2026-09-18 +C13709 InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) C16H24N4O2 0 Marvin 26.1 7 2026-09-18 +C13709 InChIKey FFBDFADSZUINTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13710 SMILE [O-]c1cc(on1)C1CC[NH2+]CC1 C8H12N2O2 0 Marvin 26.1 7 2026-09-18 +C13710 InChI InChI=1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11) C8H12N2O2 0 Marvin 26.1 7 2026-09-18 +C13710 InChIKey YYOYGSTYWVHCJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13711 SMILE [O-]c1nsc2C[NH2+]CCc12 C6H8N2OS 0 Marvin 26.1 7 2026-09-18 +C13711 InChI InChI=1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C6H8N2OS 0 Marvin 26.1 7 2026-09-18 +C13711 InChIKey DZYJTJJQGHXSFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13712 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +C13712 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +C13712 InChIKey AURFZBICLPNKBZ-SYBPFIFISA-N Marvin 26.1 7 2026-09-18 +C13713 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H34O3 0 Marvin 26.1 7 2026-09-18 +C13713 InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 C21H34O3 0 Marvin 26.1 7 2026-09-18 +C13713 InChIKey CYKYBWRSLLXBOW-GDYGHMJCSA-N Marvin 26.1 7 2026-09-18 +C13714 SMILE CCC1(C)CCOC1=O C7H12O2 0 Marvin 26.1 7 2026-09-18 +C13714 InChI InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 +C13714 InChIKey DRTXQTMTWPIHLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13715 SMILE CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O C19H22O2 0 Marvin 26.1 7 2026-09-18 +C13715 InChI InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 C19H22O2 0 Marvin 26.1 7 2026-09-18 +C13715 InChIKey FEFAIBOZOKSLJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13716 SMILE CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C C15H17N3O3S 0 Marvin 26.1 7 2026-09-18 +C13716 InChI InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3 C15H17N3O3S 0 Marvin 26.1 7 2026-09-18 +C13716 InChIKey ZIGMMUKDYCABPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13717 SMILE CCC1(C)COC(=O)C1 C7H12O2 0 Marvin 26.1 7 2026-09-18 +C13717 InChI InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 +C13717 InChIKey CHDAMWZEYINXCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13718 SMILE ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 +C13718 InChI InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 +C13718 InChIKey DFBKLUNHFCTMDC-PICURKEMSA-N Marvin 26.1 7 2026-09-18 +C13719 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)C(=O)c1cccs1 C14H11N3O3S 0 Marvin 26.1 7 2026-09-18 +C13719 InChI InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) C14H11N3O3S 0 Marvin 26.1 7 2026-09-18 +C13719 InChIKey KYRVNWMVYQXFEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13720 SMILE CCC1(C)CCSC1=O C7H12OS 0 Marvin 26.1 7 2026-09-18 +C13720 InChI InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C7H12OS 0 Marvin 26.1 7 2026-09-18 +C13720 InChIKey PSYRIJIIQVMBLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13721 SMILE [Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1 C19H15BNNa 0 Marvin 26.1 7 2026-09-18 +C13721 InChI InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1 C19H15BNNa 0 Marvin 26.1 7 2026-09-18 +C13721 InChIKey QNLQNWKYDWFECJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13722 SMILE CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C18H23N5O19P3 -5 Marvin 26.1 7 2026-09-18 +C13722 InChI InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/p-5/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1 C18H23N5O19P3 -5 Marvin 26.1 7 2026-09-18 +C13722 InChIKey ZYMMXLQDBUGSID-WKGHCRPTSA-I Marvin 26.1 7 2026-09-18 +C13725 SMILE [Na+].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S([O-])(=O)=O C27H31N2NaO6S2 0 Marvin 26.1 7 2026-09-18 +C13725 InChI InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C27H31N2NaO6S2 0 Marvin 26.1 7 2026-09-18 +C13725 InChIKey SJEYSFABYSGQBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13727 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]2O)[C@H]1OP([O-])([O-])=O C16H21N5O18P3 -5 Marvin 26.1 7 2026-09-18 +C13727 InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/p-5/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1 C16H21N5O18P3 -5 Marvin 26.1 7 2026-09-18 +C13727 InChIKey RENVITLQVBEFDT-MZQFDOALSA-I Marvin 26.1 7 2026-09-18 +C13728 SMILE [NH2+]=C1C=CNC=C1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +C13728 InChI InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +C13728 InChIKey NUKYPUAOHBNCPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13729 SMILE O.CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C C13H21N5O 0 Marvin 26.1 7 2026-09-18 +C13729 InChI InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2 C13H21N5O 0 Marvin 26.1 7 2026-09-18 +C13729 InChIKey AFJCNBBHEVLGCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13730 SMILE [O-]C(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C([O-])=O)CC[C@H]2C[NH2+]1 C18H22NO4 -1 Marvin 26.1 7 2026-09-18 +C13730 InChI InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p-1/t12-,14+,15-,16+/m1/s1 C18H22NO4 -1 Marvin 26.1 7 2026-09-18 +C13730 InChIKey YVMADKYPKNLVGU-BVUBDWEXSA-M Marvin 26.1 7 2026-09-18 +C13731 SMILE ONC1=C2C=C(C3=C(CCCC3)C2=NC1=O)[N+]([O-])=O C12H11N3O4 0 Marvin 26.1 7 2026-09-18 +C13731 InChI InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16) C12H11N3O4 0 Marvin 26.1 7 2026-09-18 +C13731 InChIKey SCDBMLHUXJBJSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13732 SMILE C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +C13732 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +C13732 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-L Marvin 26.1 7 2026-09-18 +C13733 SMILE CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O C10H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C13733 InChI InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1 C10H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C13733 InChIKey PIXJURSCCVBKRF-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C13734 SMILE [NH3+]C(CCCP(O)([O-])=O)C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +C13734 InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +C13734 InChIKey VOROEQBFPPIACJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13735 SMILE OP([O-])(=O)C[C@@H]1CC[NH2+][C@@H](C1)C([O-])=O C7H13NO5P -1 Marvin 26.1 7 2026-09-18 +C13735 InChI InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p-1/t5-,6+/m1/s1 C7H13NO5P -1 Marvin 26.1 7 2026-09-18 +C13735 InChIKey LPMRCCNDNGONCD-RITPCOANSA-M Marvin 26.1 7 2026-09-18 +C13736 SMILE CC12CC3CC(C)(C1)CC([NH3+])(C3)C2 C12H22N 1 Marvin 26.1 7 2026-09-18 +C13736 InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1 C12H22N 1 Marvin 26.1 7 2026-09-18 +C13736 InChIKey BUGYDGFZZOZRHP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13737 SMILE C[C@]12N[C@H](Cc3ccccc13)c1ccccc21 C16H15N 0 Marvin 26.1 7 2026-09-18 +C13737 InChI InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1 C16H15N 0 Marvin 26.1 7 2026-09-18 +C13737 InChIKey LBOJYSIDWZQNJS-CVEARBPZSA-N Marvin 26.1 7 2026-09-18 +C13738 SMILE [NH3+]C(C([O-])=O)c1nn[n-]n1 C3H4N5O2 -1 Marvin 26.1 7 2026-09-18 +C13738 InChI InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H2,5,6,7,8,9,10)/p-1 C3H4N5O2 -1 Marvin 26.1 7 2026-09-18 +C13738 InChIKey UVJUMJAIELWIIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13739 SMILE Cc1onc([O-])c1[C@@H]([NH3+])C([O-])=O C6H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C13739 InChI InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C13739 InChIKey XIHYCWZNHQMZSX-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +C13740 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-18 +C13740 InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/p-2/t5-,7-,8-,11-/m1/s1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-18 +C13740 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 +C13741 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP(O)([O-])=O)[C@@H](O)[C@H]1O C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 +C13741 InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 +C13741 InChIKey UFZTZBNSLXELAL-IOSLPCCCSA-K Marvin 26.1 7 2026-09-18 +C13742 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 +C13742 InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 +C13742 InChIKey NLTUCYMLOPLUHL-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C13743 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O9P2S -2 Marvin 26.1 7 2026-09-18 +C13743 InChI InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O9P2S -2 Marvin 26.1 7 2026-09-18 +C13743 InChIKey HCIKUKNAJRJFOW-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +C13744 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 +C13744 InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-3/t16-,19-,20-,23-/m1/s1 C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 +C13744 InChIKey AWJJLYZBWRIBCZ-UGTJMOTHSA-K Marvin 26.1 7 2026-09-18 +C13745 SMILE Cc1nc(\N=N\c2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c(COP([O-])([O-])=O)c(C=O)c1[O-] C14H9N3O12PS2 -5 Marvin 26.1 7 2026-09-18 +C13745 InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-5/b17-16+ C14H9N3O12PS2 -5 Marvin 26.1 7 2026-09-18 +C13745 InChIKey PNFZSRRRZNXSMF-WUKNDPDISA-I Marvin 26.1 7 2026-09-18 +C13746 SMILE Nc1c(cc(Nc2ccc(N=C3NC(=Nc4cccc(c4)S([O-])(=O)=O)N=C(Cl)[N-]3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +C13746 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +C13746 InChIKey MFDCWJYWQACXKZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C13747 SMILE CN1C([O-])=Nc2ncn(C)c2C1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 +C13747 InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 +C13747 InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13748 SMILE Cn1c2c[nH+]ccc2c2c(Br)c([O-])c(Br)cc12 C12H8Br2N2O 0 Marvin 26.1 7 2026-09-18 +C13748 InChI InChI=1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3 C12H8Br2N2O 0 Marvin 26.1 7 2026-09-18 +C13748 InChIKey BFWFPORISPXHAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13749 SMILE COc1cc(ccc1-c1nc2cccnc2[nH]1)S(C)=O C14H13N3O2S 0 Marvin 26.1 7 2026-09-18 +C13749 InChI InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17) C14H13N3O2S 0 Marvin 26.1 7 2026-09-18 +C13749 InChIKey XMFCOYRWYYXZMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13750 SMILE C[C@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCC[NH+](C)C[C@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4 C31H43N2O6 1 Marvin 26.1 7 2026-09-18 +C13750 InChI InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/p+1/t20-,21+,24+,27-,28-,29-,30-,31-/m0/s1 C31H43N2O6 1 Marvin 26.1 7 2026-09-18 +C13750 InChIKey ISNYUQWBWALXEY-KQSRDXMQSA-O Marvin 26.1 7 2026-09-18 +C13751 SMILE Nc1nc(N)c(nc1Cl)C(O)=NC(=[NH2+])NCc1ccccc1 C13H15ClN7O 1 Marvin 26.1 7 2026-09-18 +C13751 InChI InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)/p+1 C13H15ClN7O 1 Marvin 26.1 7 2026-09-18 +C13751 InChIKey KXDROGADUISDGY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13752 SMILE Nc1nc(N)c(nc1Cl)C(O)=NC(=[NH2+])Nc1ccccc1 C12H13ClN7O 1 Marvin 26.1 7 2026-09-18 +C13752 InChI InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)/p+1 C12H13ClN7O 1 Marvin 26.1 7 2026-09-18 +C13752 InChIKey NIOHELZQFBGCEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13753 SMILE CN(C)C(=[NH2+])N=C([O-])c1nc(Cl)c(N)nc1N C8H12ClN7O 0 Marvin 26.1 7 2026-09-18 +C13753 InChI InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17) C8H12ClN7O 0 Marvin 26.1 7 2026-09-18 +C13753 InChIKey AZRZBCASYOBNKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13756 SMILE O.[Na+].Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H17Cl2N3NaO6S -1 Marvin 26.1 7 2026-09-18 +C13756 InChI InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-2/t13-,14+,17-;;/m1../s1 C19H17Cl2N3NaO6S -1 Marvin 26.1 7 2026-09-18 +C13756 InChIKey SIGZQNJITOWQEF-VICXVTCVSA-L Marvin 26.1 7 2026-09-18 +C13757 SMILE OC1(O)CCN2C(=[NH2+])N[C@@H](COC([O-])=N)[C@@H]3NC(=[NH2+])N[C@@]123 C10H18N7O4 1 Marvin 26.1 7 2026-09-18 +C13757 InChI InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/p+1/t4-,5-,10-/m0/s1 C10H18N7O4 1 Marvin 26.1 7 2026-09-18 +C13757 InChIKey RPQXVSUAYFXFJA-HGRQIUPRSA-O Marvin 26.1 7 2026-09-18 +C13758 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O C16H15F3N2O4 0 Marvin 26.1 7 2026-09-18 +C13758 InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3 C16H15F3N2O4 0 Marvin 26.1 7 2026-09-18 +C13758 InChIKey ZFLWDHHVRRZMEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13759 SMILE COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1 C22H21NO3 0 Marvin 26.1 7 2026-09-18 +C13759 InChI InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3 C22H21NO3 0 Marvin 26.1 7 2026-09-18 +C13759 InChIKey MDMWHKZANMNXTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13760 SMILE CC1=C(C(C(C([O-])=[NH+]c2ccccc2)=C(C)N1)c1ccccc1Cl)C(=O)OCCc1ccccn1 C28H26ClN3O3 0 Marvin 26.1 7 2026-09-18 +C13760 InChI InChI=1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33) C28H26ClN3O3 0 Marvin 26.1 7 2026-09-18 +C13760 InChIKey YGKDFWHVQNDMLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13761 SMILE CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1OC(F)F)C(=O)OC2 C18H17F2NO5 0 Marvin 26.1 7 2026-09-18 +C13761 InChI InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3 C18H17F2NO5 0 Marvin 26.1 7 2026-09-18 +C13761 InChIKey CBPBJKQTVKFOOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13762 SMILE CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O C17H18N4O5 0 Marvin 26.1 7 2026-09-18 +C13762 InChI InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1 C17H18N4O5 0 Marvin 26.1 7 2026-09-18 +C13762 InChIKey LYFZEFDZKPJBJK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C13763 SMILE COc1cccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1 C26H37N2O3 1 Marvin 26.1 7 2026-09-18 +C13763 InChI InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/p+1 C26H37N2O3 1 Marvin 26.1 7 2026-09-18 +C13763 InChIKey VMVKIDPOEOLUFS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13764 SMILE COc1ccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC C28H41N2O5 1 Marvin 26.1 7 2026-09-18 +C13764 InChI InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1 C28H41N2O5 1 Marvin 26.1 7 2026-09-18 +C13764 InChIKey XQLWNAFCTODIRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13765 SMILE COc1ccc(CC[NH+](C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC C26H38NO8S2 1 Marvin 26.1 7 2026-09-18 +C13765 InChI InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1 C26H38NO8S2 1 Marvin 26.1 7 2026-09-18 +C13765 InChIKey ZROUQTNYPCANTN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13766 SMILE CC(C)C(CCC[NH+](C)CCc1ccccc1)(C#N)c1ccccc1 C23H31N2 1 Marvin 26.1 7 2026-09-18 +C13766 InChI InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1 C23H31N2 1 Marvin 26.1 7 2026-09-18 +C13766 InChIKey DWAWDSVKAUWFHC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13767 SMILE CCOc1c2OC(=O)C=Cc2c(OCC)c2ccoc12 C15H14O5 0 Marvin 26.1 7 2026-09-18 +C13767 InChI InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3 C15H14O5 0 Marvin 26.1 7 2026-09-18 +C13767 InChIKey XZJRLHJHYQCJTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13768 SMILE [O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC[NH3+])NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC1=O)C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(CC[NH3+])NC(=O)CCCCC(C)C[*])C(C)O.CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC[NH3+])NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC1=O)C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(CC[NH3+])NC(=O)CCCCC(C)C[*])C(C)O C104H204N32O46S5 0 Marvin 26.1 7 2026-09-18 +C13769 SMILE CCc1cccc2cc(oc12)C(O)C[NH2+]C(C)(C)C C16H24NO2 1 Marvin 26.1 7 2026-09-18 +C13769 InChI InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 +C13769 InChIKey SSEBTPPFLLCUMN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13771 SMILE OC(=NCCc1ccccn1)c1ccccc1-c1ccccc1CN=C([O-])OCc1ccccc1 C29H26N3O3 -1 Marvin 26.1 7 2026-09-18 +C13771 InChI InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)/p-1 C29H26N3O3 -1 Marvin 26.1 7 2026-09-18 +C13771 InChIKey FLOLVFLAXFXKBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13772 SMILE CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 C21H37ClN 1 Marvin 26.1 7 2026-09-18 +C13772 InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1 C21H37ClN 1 Marvin 26.1 7 2026-09-18 +C13772 InChIKey WPSYTTKBGAZSCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13773 SMILE CCN(CC)N(O)N=O C4H11N3O2 0 Marvin 26.1 7 2026-09-18 +C13773 InChI InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h9H,3-4H2,1-2H3 C4H11N3O2 0 Marvin 26.1 7 2026-09-18 +C13773 InChIKey GYEBVHSGJPHJRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13776 SMILE Cc1cccc(CC[NH+]2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1 C21H28N3O3S 1 Marvin 26.1 7 2026-09-18 +C13776 InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3/p+1 C21H28N3O3S 1 Marvin 26.1 7 2026-09-18 +C13776 InChIKey SRUISGSHWFJION-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13777 SMILE CN1CC[NH+](CCCCN2C(=O)CN(\N=C\c3ccc(o3)-c3ccc(Cl)cc3)C2=O)CC1 C23H29ClN5O3 1 Marvin 26.1 7 2026-09-18 +C13777 InChI InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/p+1/b25-16+ C23H29ClN5O3 1 Marvin 26.1 7 2026-09-18 +C13777 InChIKey MREBEPTUUMTTIA-PCLIKHOPSA-O Marvin 26.1 7 2026-09-18 +C13778 SMILE CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(cc12)C#N C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 +C13778 InChI InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3 C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 +C13778 InChIKey HVSJHHXUORMCGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13779 SMILE O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12 C26H20N2O 0 Marvin 26.1 7 2026-09-18 +C13779 InChI InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2 C26H20N2O 0 Marvin 26.1 7 2026-09-18 +C13779 InChIKey KHJFBUUFMUBONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13780 SMILE O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1 C26H21N3O 0 Marvin 26.1 7 2026-09-18 +C13780 InChI InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 C26H21N3O 0 Marvin 26.1 7 2026-09-18 +C13780 InChIKey YEJCDKJIEMIWRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13781 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2[N-]C(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH2+][*])c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C([O-])=O C78H77Cl2N9O32 -1 Marvin 26.1 7 2026-09-18 +C13782 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=CC1=O C27H33NO4 0 Marvin 26.1 7 2026-09-18 +C13782 InChI InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 C27H33NO4 0 Marvin 26.1 7 2026-09-18 +C13782 InChIKey ACNHBCIZLNNLRS-UBGQALKQSA-N Marvin 26.1 7 2026-09-18 +C13783 SMILE C1N=C2C=CN(Cc3cccc(CN4C=C\C(=N/Cc5ccc1cc5)c1ccccc41)c3)c1ccccc21 C34H28N4 0 Marvin 26.1 7 2026-09-18 +C13783 InChI InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/b35-31+,36-32+ C34H28N4 0 Marvin 26.1 7 2026-09-18 +C13783 InChIKey HZWVJPDDZQOYGA-QUTRQNJUSA-N Marvin 26.1 7 2026-09-18 +C13784 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1 C22H17ClN2 0 Marvin 26.1 7 2026-09-18 +C13784 InChI InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-18 +C13784 InChIKey KBFUQFVFYYBHBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13785 SMILE OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl C19H15ClO 0 Marvin 26.1 7 2026-09-18 +C13785 InChI InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H C19H15ClO 0 Marvin 26.1 7 2026-09-18 +C13785 InChIKey KTVAHLGKTSPDOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13786 SMILE O=C(OCC[NH+]1CCCCCC1)C(C1CCCCC1)c1ccsc1 C20H32NO2S 1 Marvin 26.1 7 2026-09-18 +C13786 InChI InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1 C20H32NO2S 1 Marvin 26.1 7 2026-09-18 +C13786 InChIKey MMNICIJVQJJHHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13787 SMILE CC(C)CCCCCCCCC\C=C/CCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 +C13787 InChI InChI=1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/p-1/b9-7- C19H35O2 -1 Marvin 26.1 7 2026-09-18 +C13787 InChIKey QWCJNFBLSZGETP-CLFYSBASSA-M Marvin 26.1 7 2026-09-18 +C13788 SMILE C(C#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc12)[NH+]1CCCCCC1 C30H32N 1 Marvin 26.1 7 2026-09-18 +C13788 InChI InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1 C30H32N 1 Marvin 26.1 7 2026-09-18 +C13788 InChIKey ZKLIBSYZMKSRJE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13789 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC([*])CC(O)CC([*])CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=CC=CC=CC=CC=CC=CC1C)O2)C([O-])=O C58H82N2O17 0 Marvin 26.1 7 2026-09-18 +C13790 SMILE CCCCCCCCCCCC[C@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +C13790 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +C13790 InChIKey JYZJYKOZGGEXSX-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +C13791 SMILE CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +C13791 InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +C13791 InChIKey PVMIAUUBHIBDJY-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +C13792 SMILE CCCCCCCCCC\C=C/CCC(OC)C([O-])=O C17H31O3 -1 Marvin 26.1 7 2026-09-18 +C13792 InChI InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/p-1/b13-12- C17H31O3 -1 Marvin 26.1 7 2026-09-18 +C13792 InChIKey IZQFBIOUXQEERU-SEYXRHQNSA-M Marvin 26.1 7 2026-09-18 +C13793 SMILE CCCC\C(Br)=C\C([O-])=O C7H10BrO2 -1 Marvin 26.1 7 2026-09-18 +C13793 InChI InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/p-1/b6-5- C7H10BrO2 -1 Marvin 26.1 7 2026-09-18 +C13793 InChIKey ZWQSWMXYEPWSRT-WAYWQWQTSA-M Marvin 26.1 7 2026-09-18 +C13794 SMILE C1CN(CC[NH2+]1)c1nnc2-c3ccccc3Cc3ccccc3-n12 C19H20N5 1 Marvin 26.1 7 2026-09-18 +C13794 InChI InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2/p+1 C19H20N5 1 Marvin 26.1 7 2026-09-18 +C13794 InChIKey GXFWOMYQHNODFA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13795 SMILE CCCCCCCCCCC[C@H]([NH3+])C([O-])=O C13H27NO2 0 Marvin 26.1 7 2026-09-18 +C13795 InChI InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1 C13H27NO2 0 Marvin 26.1 7 2026-09-18 +C13795 InChIKey JZXHUPALAOUFMA-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C13796 SMILE COc1ccc(cc1)C1=NN(CCCC([O-])=O)C(=[NH2+])C=C1 C15H17N3O3 0 Marvin 26.1 7 2026-09-18 +C13796 InChI InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20) C15H17N3O3 0 Marvin 26.1 7 2026-09-18 +C13796 InChIKey ACVGNKYJVGNLIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13797 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=[NH2+])N2 C18H29N2O2 1 Marvin 26.1 7 2026-09-18 +C13797 InChI InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/p+1/t10-,11+,12+,13+,16-,17+,18+/m1/s1 C18H29N2O2 1 Marvin 26.1 7 2026-09-18 +C13797 InChIKey LLAKESJIQFAQJA-PLCDLCHKSA-O Marvin 26.1 7 2026-09-18 +C13798 SMILE CCCCCCc1ccc(CCCCCCCC([O-])=O)o1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C13798 InChI InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/p-1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C13798 InChIKey SZNVIDWMWMWUCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13799 SMILE COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]1[NH+](C)CCc2cc3OCOc3cc12 C21H22NO6 1 Marvin 26.1 7 2026-09-18 +C13799 InChI InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19+/m0/s1 C21H22NO6 1 Marvin 26.1 7 2026-09-18 +C13799 InChIKey JZUTXVTYJDCMDU-RBUKOAKNSA-O Marvin 26.1 7 2026-09-18 +C13800 SMILE CCCCC\C=C/C\C(=C/CCCCCCCC([O-])=O)[N+]([O-])=O C18H30NO4 -1 Marvin 26.1 7 2026-09-18 +C13800 InChI InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/p-1/b11-8-,17-15+ C18H30NO4 -1 Marvin 26.1 7 2026-09-18 +C13800 InChIKey LELVHAQTWXTCLY-XYWKCAQWSA-M Marvin 26.1 7 2026-09-18 +C13802 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C13802 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C13802 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-18 +C13803 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C13803 InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C13803 InChIKey DUHUCHOQIDJXAT-OLVMNOGESA-N Marvin 26.1 7 2026-09-18 +C13804 SMILE C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](C[C@]34C)[NH+]3CCOCC3)C1CCC2C(=O)CCl C25H41ClNO3 1 Marvin 26.1 7 2026-09-18 +C13804 InChI InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1 C25H41ClNO3 1 Marvin 26.1 7 2026-09-18 +C13804 InChIKey NZFNABGZEQPYBX-NZVKSUHHSA-O Marvin 26.1 7 2026-09-18 +C13805 SMILE CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc21 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +C13805 InChI InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +C13805 InChIKey WGNGIELOOKACSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13806 SMILE CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C23H42N5O3 1 Marvin 26.1 7 2026-09-18 +C13806 InChI InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+1/t21-/m0/s1 C23H42N5O3 1 Marvin 26.1 7 2026-09-18 +C13806 InChIKey DTWANULJDRVTFI-NRFANRHFSA-O Marvin 26.1 7 2026-09-18 +C13807 SMILE CCCCC[C@H](O)\C=C\[C@@H](C=O)[C@@H](C\C=C/CCCC([O-])=O)C(C)=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C13807 InChI InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/p-1/b8-5-,14-13+/t17-,18-,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C13807 InChIKey WJWAORNTZNRHBP-QNUMDXCLSA-M Marvin 26.1 7 2026-09-18 +C13808 SMILE CCCCC[C@H](O)\C=C\[C@H]([C@@H](C\C=C/CCCC([O-])=O)C=O)C(C)=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C13808 InChI InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/p-1/b8-5-,14-13+/t17-,18-,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +C13808 InChIKey MLLWPVVMXGUOHD-QNUMDXCLSA-M Marvin 26.1 7 2026-09-18 +C13809 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C13809 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C13809 InChIKey PXGPLTODNUVGFL-NAPLMKITSA-M Marvin 26.1 7 2026-09-18 +C13810 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13810 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13810 InChIKey QXSYLWTUKSQQCP-NTJQXXRSSA-N Marvin 26.1 7 2026-09-18 +C13811 SMILE C1C[NH2+]CCN1.[O-]C(=O)CCCCC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +C13811 InChI InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2/p-1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +C13811 InChIKey BVEGEKOBSPXUJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13812 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13812 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13812 InChIKey QXSYLWTUKSQQCP-VZCZYXORSA-N Marvin 26.1 7 2026-09-18 +C13813 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13813 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13813 InChIKey QXSYLWTUKSQQCP-XJHMFZNOSA-N Marvin 26.1 7 2026-09-18 +C13814 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13814 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 +C13814 InChIKey QXSYLWTUKSQQCP-FKVRNRQVSA-N Marvin 26.1 7 2026-09-18 +C13815 SMILE CCCCC[N+](CCCCC)(CCCCC)CCCCC C20H44N 1 Marvin 26.1 7 2026-09-18 +C13815 InChI InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 C20H44N 1 Marvin 26.1 7 2026-09-18 +C13815 InChIKey GJSGYPDDPQRWPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13816 SMILE CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C13816 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C13816 InChIKey PMTMAFAPLCGXGK-GTOOTHNYSA-M Marvin 26.1 7 2026-09-18 +C13817 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1c(Br)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H9BrN5O7P -2 Marvin 26.1 7 2026-09-18 +C13817 InChI InChI=1S/C10H10BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H3-,12,14,15,18,19,20)/q-1/p-1/t2-,4-,5-,8-/m1/s1 C10H9BrN5O7P -2 Marvin 26.1 7 2026-09-18 +C13817 InChIKey IZBBYBSFNHFEAM-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 +C13818 SMILE CC\C=C/C\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCC([O-])=O C22H33O5 -1 Marvin 26.1 7 2026-09-18 +C13818 InChI InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/p-1/b4-3-,7-6-,10-9-,14-12+ C22H33O5 -1 Marvin 26.1 7 2026-09-18 +C13818 InChIKey XAFFULPVQSAGOV-GSPMAKDWSA-M Marvin 26.1 7 2026-09-18 +C13819 SMILE CC\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)C\C=C/CCC([O-])=O C22H33O5 -1 Marvin 26.1 7 2026-09-18 +C13819 InChI InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/p-1/b4-3-,8-7-,9-6-,15-14+ C22H33O5 -1 Marvin 26.1 7 2026-09-18 +C13819 InChIKey HLOKCEDYFAXGRQ-UGCWMZKCSA-M Marvin 26.1 7 2026-09-18 +C13820 SMILE CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 +C13820 InChI InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1 C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 +C13820 InChIKey HVSJHHXUORMCGK-UONOGXRCSA-N Marvin 26.1 7 2026-09-18 +C13821 SMILE CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-18 +C13821 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-18 +C13821 InChIKey PXDJXZJSCPSGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13822 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC C42H82O4 0 Marvin 26.1 7 2026-09-18 +C13822 InChI InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1 C42H82O4 0 Marvin 26.1 7 2026-09-18 +C13822 InChIKey HUAWYSBBXLTGLE-IOLBBIBUSA-N Marvin 26.1 7 2026-09-18 +C13823 SMILE O=C1CCCCCCCCCCO1 C11H20O2 0 Marvin 26.1 7 2026-09-18 +C13823 InChI InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2 C11H20O2 0 Marvin 26.1 7 2026-09-18 +C13823 InChIKey MVOSYKNQRRHGKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13824 SMILE CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F C25H20FN3O 0 Marvin 26.1 7 2026-09-18 +C13824 InChI InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1 C25H20FN3O 0 Marvin 26.1 7 2026-09-18 +C13824 InChIKey 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HEDRZPFGACZZDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13828 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=NCCO C22H39NO2 0 Marvin 26.1 7 2026-09-18 +C13828 InChI InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12- C22H39NO2 0 Marvin 26.1 7 2026-09-18 +C13828 InChIKey ULQWKETUACYZLI-QNEBEIHSSA-N Marvin 26.1 7 2026-09-18 +C13829 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=NCCO C24H41NO2 0 Marvin 26.1 7 2026-09-18 +C13829 InChI InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15- C24H41NO2 0 Marvin 26.1 7 2026-09-18 +C13829 InChIKey FMVHVRYFQIXOAF-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +C13830 SMILE COc1ccc(Cl)cc1[C@]1(F)C([O-])=[NH+]c2cc(ccc12)C(F)(F)F C16H10ClF4NO2 0 Marvin 26.1 7 2026-09-18 +C13830 InChI InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1 C16H10ClF4NO2 0 Marvin 26.1 7 2026-09-18 +C13830 InChIKey ULYONBAOIMCNEH-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C13831 SMILE CCCCCCCCCCCC(O)=N C12H25NO 0 Marvin 26.1 7 2026-09-18 +C13831 InChI InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) C12H25NO 0 Marvin 26.1 7 2026-09-18 +C13831 InChIKey ILRSCQWREDREME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13832 SMILE CCCCCCC\C=C/C\C=C/C\C=C/CCC#N C18H29N 0 Marvin 26.1 7 2026-09-18 +C13832 InChI InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14- C18H29N 0 Marvin 26.1 7 2026-09-18 +C13832 InChIKey IZQMXCVZGSWCLH-ORZIMQNZSA-N Marvin 26.1 7 2026-09-18 +C13833 SMILE Oc1nc2cc(ccc2n1-c1cc(ccc1O)C(F)(F)F)C(F)(F)F C15H8F6N2O2 0 Marvin 26.1 7 2026-09-18 +C13833 InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) C15H8F6N2O2 0 Marvin 26.1 7 2026-09-18 +C13833 InChIKey YLFMCMWKHSDUCT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13834 SMILE CCCCCCCCCCCCC C13H28 0 Marvin 26.1 7 2026-09-18 +C13834 InChI InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 C13H28 0 Marvin 26.1 7 2026-09-18 +C13834 InChIKey IIYFAKIEWZDVMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13835 SMILE Oc1ccc(Cl)cc1NC([O-])=[NH+]c1cccc(c1)C(F)(F)F C14H10ClF3N2O2 0 Marvin 26.1 7 2026-09-18 +C13835 InChI InChI=1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22) C14H10ClF3N2O2 0 Marvin 26.1 7 2026-09-18 +C13835 InChIKey KRHJDJMOIKRPNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13836 SMILE CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(ccc12)C(F)(F)F C20H17F3N2O4 0 Marvin 26.1 7 2026-09-18 +C13836 InChI InChI=1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28) C20H17F3N2O4 0 Marvin 26.1 7 2026-09-18 +C13836 InChIKey YMEXYIFTFLKKQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13837 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]1O C48H75O18 -1 Marvin 26.1 7 2026-09-18 +C13837 InChI InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 C48H75O18 -1 Marvin 26.1 7 2026-09-18 +C13837 InChIKey CROUPKILZUPLQA-ITVSDQETSA-M Marvin 26.1 7 2026-09-18 +C13838 SMILE CCCCCC[C@H]1C[C@H]1CCCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 +C13838 InChI InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1/t17-,18+/m0/s1 C19H35O2 -1 Marvin 26.1 7 2026-09-18 +C13838 InChIKey IJKRDVKGCQRKBI-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 +C13840 SMILE CCn1c(O)nc2ccccc12 C9H10N2O 0 Marvin 26.1 7 2026-09-18 +C13840 InChI InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12) C9H10N2O 0 Marvin 26.1 7 2026-09-18 +C13840 InChIKey CXUCKELNYMZTRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C13841 SMILE Clc1ccc2OC(=[NH2+])Nc2c1 C7H6ClN2O 1 Marvin 26.1 7 2026-09-18 +C13841 InChI InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)/p+1 C7H6ClN2O 1 Marvin 26.1 7 2026-09-18 +C13841 InChIKey YGCODSQDUUUKIV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C13842 SMILE 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O4 0 Marvin 26.1 7 2026-09-18 +C13856 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-18 +C13856 InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +C13857 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)CO C23H38O4 0 Marvin 26.1 7 2026-09-18 +C13857 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-18 +C13857 InChIKey DCPCOKIYJYGMDN-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +C13858 SMILE CCCCCCCCCCCCCCCCCCOCC(O)CO C21H44O3 0 Marvin 26.1 7 2026-09-18 +C13858 InChI InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3 C21H44O3 0 Marvin 26.1 7 2026-09-18 +C13858 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InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C32H59NO11P -1 Marvin 26.1 7 2026-09-18 +C13898 InChIKey URBBRAZIPCKXJD-GHVJWSGMSA-M Marvin 26.1 7 2026-09-18 +C13900 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C([O-])=O C32H57NO11P -1 Marvin 26.1 7 2026-09-18 +C13900 InChI InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C32H57NO11P -1 Marvin 26.1 7 2026-09-18 +C13900 InChIKey PEZXEQJZQAVYCZ-GHVJWSGMSA-M Marvin 26.1 7 2026-09-18 +C13901 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=O C32H60NO10P 0 Marvin 26.1 7 2026-09-18 +C13901 InChI InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ C32H60NO10P 0 Marvin 26.1 7 2026-09-18 +C13901 InChIKey LQATVQHXAXOSAU-XUTLUUPISA-N Marvin 26.1 7 2026-09-18 +C13902 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C=O C32H58NO10P 0 Marvin 26.1 7 2026-09-18 +C13902 InChI InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ C32H58NO10P 0 Marvin 26.1 7 2026-09-18 +C13902 InChIKey VZSPQCMFLSGTPO-XUTLUUPISA-N Marvin 26.1 7 2026-09-18 +C13903 SMILE CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C C24H52NO6P 0 Marvin 26.1 7 2026-09-18 +C13903 InChI InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3 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InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/p-6/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1 C52H94N2O20P2 -6 Marvin 26.1 7 2026-09-18 +C13907 InChIKey GOWLTLODGKPXMN-MWJFIXGVSA-H Marvin 26.1 7 2026-09-18 +C13908 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C94H172N2O25P2 -6 Marvin 26.1 7 2026-09-18 +C13908 InChI InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/p-6/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 C94H172N2O25P2 -6 Marvin 26.1 7 2026-09-18 +C13908 InChIKey GZQKNULLWNGMCW-PWQABINMSA-H Marvin 26.1 7 2026-09-18 +C13909 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C110H202N2O26P2 -6 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O C55H95N4O28 0 Marvin 26.1 7 2026-09-18 +C13924 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C37H66NO18 0 Marvin 26.1 7 2026-09-18 +C13925 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23 0 Marvin 26.1 7 2026-09-18 +C13926 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 +C13927 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1ccc(O)cc1O C29H52N10O6 0 Marvin 26.1 7 2026-09-18 +C13927 InChI InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1 C29H52N10O6 0 Marvin 26.1 7 2026-09-18 +C13927 InChIKey FTNICLJXPYLDAH-GOTSBHOMSA-N Marvin 26.1 7 2026-09-18 +C13929 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12 C31H53N11O5 0 Marvin 26.1 7 2026-09-18 +C13929 InChI InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/t22-,24-/m0/s1 C31H53N11O5 0 Marvin 26.1 7 2026-09-18 +C13929 InChIKey ONYMEUPDKAAGRV-UPVQGACJSA-N Marvin 26.1 7 2026-09-18 +C13931 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCC([O-])=NCCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1ccc(O)cc1O C27H46N7O6 -1 Marvin 26.1 7 2026-09-18 +C13931 InChI InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p-1/t22-/m0/s1 C27H46N7O6 -1 Marvin 26.1 7 2026-09-18 +C13931 InChIKey SJLRBGDPTALRDM-QFIPXVFZSA-M Marvin 26.1 7 2026-09-18 +C13932 SMILE [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru].[Ru].[Ru+10] Cl6H60N14O2Ru3 18 Marvin 26.1 7 2026-09-18 +C13932 InChI InChI=1S/6ClH.14H3N.2H2O.3Ru/h6*1H;14*1H3;2*1H2;;;/q;;;;;;;;;;;;;;;;;;;;;;;;+10/p+8 Cl6H60N14O2Ru3 18 Marvin 26.1 7 2026-09-18 +C13932 InChIKey MZFCIEGIRZGBMQ-UHFFFAOYSA-V Marvin 26.1 7 2026-09-18 +C13937 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 +C13937 InChI InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/p-1/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60-,61+,62+,63+/m0/s1 C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 +C13937 InChIKey UNKZFZXETDVKBY-ZOFYPJTFSA-M Marvin 26.1 7 2026-09-18 +C13938 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 +C13938 InChI InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p-1/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1 C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 +C13938 InChIKey NOMMSPDMDKUROE-YIMSBROXSA-M Marvin 26.1 7 2026-09-18 +C13940 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 +C13940 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 +C13940 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 +C13945 SMILE CCCCCCCCC(=O)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C13945 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C13945 InChIKey JBFDBSZCFDASAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13946 SMILE CCCCCCCCC\C=C/CCCC(OC)C([O-])=O C17H31O3 -1 Marvin 26.1 7 2026-09-18 +C13946 InChI InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/p-1/b12-11- C17H31O3 -1 Marvin 26.1 7 2026-09-18 +C13946 InChIKey KGJRSNOTKLROQM-QXMHVHEDSA-M Marvin 26.1 7 2026-09-18 +C13947 SMILE CCCCCCCCCCCCCCC(OC)C([O-])=O C17H33O3 -1 Marvin 26.1 7 2026-09-18 +C13947 InChI InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 C17H33O3 -1 Marvin 26.1 7 2026-09-18 +C13947 InChIKey YNBIUHDYZWCBSF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13948 SMILE [O-]C(=O)CCCCCCCCCCCCCCCF C16H30FO2 -1 Marvin 26.1 7 2026-09-18 +C13948 InChI InChI=1S/C16H31FO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)/p-1 C16H30FO2 -1 Marvin 26.1 7 2026-09-18 +C13948 InChIKey PNNLLDRVJFDXNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13949 SMILE CCCCCCC(O)C(Cl)CCCCCCCC([O-])=O C16H30ClO3 -1 Marvin 26.1 7 2026-09-18 +C13949 InChI InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/p-1 C16H30ClO3 -1 Marvin 26.1 7 2026-09-18 +C13949 InChIKey YTOQELMVXKVDDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C13952 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C13952 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C13952 InChIKey DZOGQXKQLXAPND-ALERELDYSA-I Marvin 26.1 7 2026-09-18 +C13958 SMILE CCCCC\C=C(/C\C=C/CCCCCCCC([O-])=O)[N+]([O-])=O C18H30NO4 -1 Marvin 26.1 7 2026-09-18 +C13958 InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/p-1/b12-9-,17-14+ C18H30NO4 -1 Marvin 26.1 7 2026-09-18 +C13958 InChIKey ZYFTUIURWQWFKQ-QIAGQCQHSA-M Marvin 26.1 7 2026-09-18 +C13962 SMILE [Na+].O[C@@H]([C@@H](COC(=O)CCC([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C15H14Cl2N2NaO8 -1 Marvin 26.1 7 2026-09-18 +C13962 InChI InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-2/t10-,13-;/m1./s1 C15H14Cl2N2NaO8 -1 Marvin 26.1 7 2026-09-18 +C13962 InChIKey RPLOPBHEZLFENN-HTMVYDOJSA-L Marvin 26.1 7 2026-09-18 +C13963 SMILE CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C23H34O5 0 Marvin 26.1 7 2026-09-18 +C13963 InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 +C13963 InChIKey AJLFOPYRIVGYMJ-INTXDZFKSA-N Marvin 26.1 7 2026-09-18 +C13964 SMILE [Ca++].C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6CaO4P 1 Marvin 26.1 7 2026-09-18 +C13964 InChI InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-1/t2-,3+;/m0./s1 C3H6CaO4P 1 Marvin 26.1 7 2026-09-18 +C13964 InChIKey YMZJBJPWTXJQMR-LJUKVTEVSA-M Marvin 26.1 7 2026-09-18 +C13967 SMILE [Na+].[Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2Na2O6S -1 Marvin 26.1 7 2026-09-18 +C13967 InChI InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-3/t9?,10-,11+,14-;;/m1../s1 C17H15N2Na2O6S -1 Marvin 26.1 7 2026-09-18 +C13967 InChIKey RTYJTGSCYUUYAL-YCAHSCEMSA-K Marvin 26.1 7 2026-09-18 +C13968 SMILE [Na+].Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6NaO5S2 -1 Marvin 26.1 7 2026-09-18 +C13968 InChI InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-2/t11-,13-,16-;/m1./s1 C18H16N6NaO5S2 -1 Marvin 26.1 7 2026-09-18 +C13968 InChIKey OJMNTWPPFNMOCJ-CFOLLTDRSA-L Marvin 26.1 7 2026-09-18 +C13973 SMILE O.[Na+].COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H20N2NaO7S -1 Marvin 26.1 7 2026-09-18 +C13973 InChI InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-2/t11-,12+,15-;;/m1../s1 C17H20N2NaO7S -1 Marvin 26.1 7 2026-09-18 +C13973 InChIKey NRZPASQBOYNGHR-HWROMZCQSA-L Marvin 26.1 7 2026-09-18 +C13974 SMILE [O-]S([O-])(=O)=O.CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O14S 0 Marvin 26.1 7 2026-09-18 +C13974 InChI InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C46H58N4O14S 0 Marvin 26.1 7 2026-09-18 +C13974 InChIKey AQTQHPDCURKLKT-JKDPCDLQSA-N Marvin 26.1 7 2026-09-18 +C13976 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C23H20N2NaO6S -1 Marvin 26.1 7 2026-09-18 +C13976 InChI InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-2/t15?,16-,17+,20-;/m1./s1 C23H20N2NaO6S -1 Marvin 26.1 7 2026-09-18 +C13976 InChIKey JXSBZDNBNJTHBJ-JPZUGYNPSA-L Marvin 26.1 7 2026-09-18 +C13978 SMILE [Cl-].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12 C24H23ClN3O6S -1 Marvin 26.1 7 2026-09-18 +C13978 InChI InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/p-1/t15-,16-,17+,20-,23?;/m1./s1 C24H23ClN3O6S -1 Marvin 26.1 7 2026-09-18 +C13978 InChIKey PAZSYTCTHYSIAO-WVFSJLEKSA-M Marvin 26.1 7 2026-09-18 +C13980 SMILE [K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C19H22KN3O4S 0 Marvin 26.1 7 2026-09-18 +C13980 InChI InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1 C19H22KN3O4S 0 Marvin 26.1 7 2026-09-18 +C13980 InChIKey QRSPJBLLJXVPDD-XFAPPKAWSA-M Marvin 26.1 7 2026-09-18 +C13993 SMILE O.[Cl-].[O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H20ClFN3O4 -1 Marvin 26.1 7 2026-09-18 +C13993 InChI InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2/p-1 C17H20ClFN3O4 -1 Marvin 26.1 7 2026-09-18 +C13993 InChIKey ARPUHYJMCVWYCZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14001 SMILE [Na+].CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C8H10NNaO5S 0 Marvin 26.1 7 2026-09-18 +C14001 InChI InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1 C8H10NNaO5S 0 Marvin 26.1 7 2026-09-18 +C14001 InChIKey NKZMPZCWBSWAOX-IBTYICNHSA-M Marvin 26.1 7 2026-09-18 +C14002 SMILE O.[Cl-].CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H36ClN2O7S -1 Marvin 26.1 7 2026-09-18 +C14002 InChI InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/p-1/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1 C18H36ClN2O7S -1 Marvin 26.1 7 2026-09-18 +C14002 InChIKey LFZGYTBWUHCAKF-DCNJEFSFSA-M Marvin 26.1 7 2026-09-18 +C14007 SMILE [Na+].[Na+].CO[C@]1(N=C([O-])C2SC(S2)=C(C([O-])=N)C([O-])=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C17H13N7Na2O8S4 -2 Marvin 26.1 7 2026-09-18 +C14007 InChI InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-4/b12-6-;;/t13?,15-,17+;;/m1../s1 C17H13N7Na2O8S4 -2 Marvin 26.1 7 2026-09-18 +C14007 InChIKey ZQQALMSFFARWPK-GLHLDKNHSA-J Marvin 26.1 7 2026-09-18 +C14010 SMILE O.[Na+].Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H18ClN3NaO6S -1 Marvin 26.1 7 2026-09-18 +C14010 InChI InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-2/t13-,14+,17-;;/m1../s1 C19H18ClN3NaO6S -1 Marvin 26.1 7 2026-09-18 +C14010 InChIKey KCUWTKOTPIUBRI-VICXVTCVSA-L Marvin 26.1 7 2026-09-18 +C14015 SMILE Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C24H27NO4 0 Marvin 26.1 7 2026-09-18 +C14015 InChI InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10) C24H27NO4 0 Marvin 26.1 7 2026-09-18 +C14015 InChIKey RTSZUSOHOIFYSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14021 SMILE [Na+].[Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](C([O-])=O)c3ccsc3)C(=O)N2[C@H]1C([O-])=O C15H13N2Na2O6S2 -1 Marvin 26.1 7 2026-09-18 +C14021 InChI InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-3/t7-,8-,9+,12-;;/m1../s1 C15H13N2Na2O6S2 -1 Marvin 26.1 7 2026-09-18 +C14021 InChIKey ZBBCUBMBMZNEME-QBGWIPKPSA-K Marvin 26.1 7 2026-09-18 +C14029 SMILE [O-]C(=O)\C=C/C([O-])=O.CC(CN1c2ccccc2CCc2ccccc12)C[NH+](C)C C24H29N2O4 -1 Marvin 26.1 7 2026-09-18 +C14029 InChI InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C24H29N2O4 -1 Marvin 26.1 7 2026-09-18 +C14029 InChIKey YDGHCKHAXOUQOS-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 +C14034 SMILE CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c2ccccc2)C(=O)C1=O C23H24N5O7S -3 Marvin 26.1 7 2026-09-18 +C14034 InChI InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-3/t13-,14-,15+,20-/m1/s1 C23H24N5O7S -3 Marvin 26.1 7 2026-09-18 +C14034 InChIKey IVBHGBMCVLDMKU-GXNBUGAJSA-K Marvin 26.1 7 2026-09-18 +C14039 SMILE ClC(Cl)=C C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +C14039 InChI InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +C14039 InChIKey LGXVIGDEPROXKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14040 SMILE [O-][N+](=O)c1cccc2ccccc12 C10H7NO2 0 Marvin 26.1 7 2026-09-18 +C14040 InChI InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H C10H7NO2 0 Marvin 26.1 7 2026-09-18 +C14040 InChIKey RJKGJBPXVHTNJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14042 SMILE [Na+].[I-] INa 0 Marvin 26.1 7 2026-09-18 +C14042 InChI InChI=1S/HI.Na/h1H;/q;+1/p-1 INa 0 Marvin 26.1 7 2026-09-18 +C14042 InChIKey FVAUCKIRQBBSSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14043 SMILE C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O3 0 Marvin 26.1 7 2026-09-18 +C14043 InChI InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1 C18H26O3 0 Marvin 26.1 7 2026-09-18 +C14043 InChIKey NXIASLUNMKAUTN-WFKFIOEPSA-N Marvin 26.1 7 2026-09-18 +C14044 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C25H34O3 0 Marvin 26.1 7 2026-09-18 +C14044 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1 C25H34O3 0 Marvin 26.1 7 2026-09-18 +C14044 InChIKey MFDUGTOOXGORRX-ZROAIIAPSA-N Marvin 26.1 7 2026-09-18 +C14045 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C25H34O3 0 Marvin 26.1 7 2026-09-18 +C14045 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 C25H34O3 0 Marvin 26.1 7 2026-09-18 +C14045 InChIKey CAXVJDRXJFKYQP-LKODNMENSA-N Marvin 26.1 7 2026-09-18 +C14049 SMILE [K+].[K+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59K2O16 -1 Marvin 26.1 7 2026-09-18 +C14049 InChI InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1 C42H59K2O16 -1 Marvin 26.1 7 2026-09-18 +C14049 InChIKey BIVBRWYINDPWKA-VLQRKCJKSA-K Marvin 26.1 7 2026-09-18 +C14053 SMILE CS([O-])(=O)=O.CC(C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C32H44N5O8S -1 Marvin 26.1 7 2026-09-18 +C14053 InChI InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/p-1/t19-,21-,23-,24+,26+,30-,31+;/m1./s1 C32H44N5O8S -1 Marvin 26.1 7 2026-09-18 +C14053 InChIKey UOOWRCRLTSXSAV-GSZJWLEYSA-M Marvin 26.1 7 2026-09-18 +C14054 SMILE CS([O-])(=O)=O.CC[C@H](C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C33H46N5O8S -1 Marvin 26.1 7 2026-09-18 +C14054 InChI 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InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/p+1/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1 C40H68NO14 1 Marvin 26.1 7 2026-09-18 +C14056 InChIKey IEMDOFXTVAPVLX-YWQHLDGFSA-O Marvin 26.1 7 2026-09-18 +C14057 SMILE CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C41H68NO15 1 Marvin 26.1 7 2026-09-18 +C14057 InChI 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InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/p+1/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1 C40H66NO15 1 Marvin 26.1 7 2026-09-18 +C14059 InChIKey ABTSKZKCMFRYNP-HUFPKKMTSA-O Marvin 26.1 7 2026-09-18 +C14060 SMILE CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C38H64NO14 1 Marvin 26.1 7 2026-09-18 +C14060 InChI InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 C38H64NO14 1 Marvin 26.1 7 2026-09-18 +C14060 InChIKey CQSPEFZMAFYKML-RQWHEHCQSA-O Marvin 26.1 7 2026-09-18 +C14061 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C39H64NO15 1 Marvin 26.1 7 2026-09-18 +C14061 InChI InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1 C39H64NO15 1 Marvin 26.1 7 2026-09-18 +C14061 InChIKey ZGKBDJKFINKSNH-FRFMCBNZSA-O Marvin 26.1 7 2026-09-18 +C14062 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C C37H62NO14 1 Marvin 26.1 7 2026-09-18 +C14062 InChI InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/p+1/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29+,30-,31-,32-,33+,34+,35+,36+,37-/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-18 +C14062 InChIKey LOJFCOBMHWVESZ-MXYURFFASA-O Marvin 26.1 7 2026-09-18 +C14063 SMILE CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C41H70NO14 1 Marvin 26.1 7 2026-09-18 +C14063 InChI InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/p+1/b14-12+,17-15+/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 C41H70NO14 1 Marvin 26.1 7 2026-09-18 +C14063 InChIKey CUDHGRIZNLIHBG-TYBIZVFLSA-O Marvin 26.1 7 2026-09-18 +C14064 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)O[*] C35H58NO13 1 Marvin 26.1 7 2026-09-18 +C14077 SMILE c1ccc2c3nc(nc4nc([n-]c5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1 C32H17N8 -1 Marvin 26.1 7 2026-09-18 +C14077 InChI InChI=1S/C32H17N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H-,33,34,35,36,37,38,39,40)/q-1 C32H17N8 -1 Marvin 26.1 7 2026-09-18 +C14077 InChIKey YSZJMRCSMGEWDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14078 SMILE [Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O C32H22N6Na2O6S2 0 Marvin 26.1 7 2026-09-18 +C14078 InChI InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2 C32H22N6Na2O6S2 0 Marvin 26.1 7 2026-09-18 +C14078 InChIKey IQFVPQOLBLOTPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C14079 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C14079 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C14079 InChIKey PFTAWBLQPZVEMU-HIFRSBDPSA-N Marvin 26.1 7 2026-09-18 +C14081 SMILE [Cl-].Cc1ccc(Nc2nccs2)c(O)c1 C10H10ClN2OS -1 Marvin 26.1 7 2026-09-18 +C14081 InChI InChI=1S/C10H10N2OS.ClH/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10;/h2-6,13H,1H3,(H,11,12);1H/p-1 C10H10ClN2OS -1 Marvin 26.1 7 2026-09-18 +C14081 InChIKey OAQDENGCTUPZEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14082 SMILE Cc1cccc2ccccc12 C11H10 0 Marvin 26.1 7 2026-09-18 +C14082 InChI InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 C11H10 0 Marvin 26.1 7 2026-09-18 +C14082 InChIKey QPUYECUOLPXSFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14083 SMILE Cc1cccc2C=C[C@H](O)[C@H](O)c12 C11H12O2 0 Marvin 26.1 7 2026-09-18 +C14083 InChI InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1 C11H12O2 0 Marvin 26.1 7 2026-09-18 +C14083 InChIKey DHOOIOZYXOGWHB-ONGXEEELSA-N Marvin 26.1 7 2026-09-18 +C14084 SMILE Cc1cccc2ccc(O)c(O)c12 C11H10O2 0 Marvin 26.1 7 2026-09-18 +C14084 InChI InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 +C14084 InChIKey KYYXBLAPBDWXFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14085 SMILE Cc1cccc2C=CC(O)(Oc12)C([O-])=O C11H9O4 -1 Marvin 26.1 7 2026-09-18 +C14085 InChI InChI=1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/p-1 C11H9O4 -1 Marvin 26.1 7 2026-09-18 +C14085 InChIKey NDNLINRFIZVPBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14086 SMILE Cc1cccc(\C=C\C(=O)C([O-])=O)c1O C11H9O4 -1 Marvin 26.1 7 2026-09-18 +C14086 InChI InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/p-1/b6-5+ C11H9O4 -1 Marvin 26.1 7 2026-09-18 +C14086 InChIKey DWONKORAGIKGGD-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 +C14087 SMILE Cc1cccc(C=O)c1O C8H8O2 0 Marvin 26.1 7 2026-09-18 +C14087 InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C14087 InChIKey IPPQNXSAJZOTJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14088 SMILE Cc1cccc(C([O-])=O)c1O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C14088 InChI InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +C14088 InChIKey WHSXTWFYRGOBGO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14089 SMILE OCc1cccc2ccccc12 C11H10O 0 Marvin 26.1 7 2026-09-18 +C14089 InChI InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2 C11H10O 0 Marvin 26.1 7 2026-09-18 +C14089 InChIKey PBLNHHSDYFYZNC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14090 SMILE O=Cc1cccc2ccccc12 C11H8O 0 Marvin 26.1 7 2026-09-18 +C14090 InChI InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H C11H8O 0 Marvin 26.1 7 2026-09-18 +C14090 InChIKey SQAINHDHICKHLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14091 SMILE [O-]C(=O)c1cccc2ccccc12 C11H7O2 -1 Marvin 26.1 7 2026-09-18 +C14091 InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)Cc1ccc2ccccc2c1 C36H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14116 InChI InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-6/t23?,24-,28-,29-,30+,34-/m1/s1 C36H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14116 InChIKey BLFNYMNSRZKVBB-JIFARLPCSA-H Marvin 26.1 7 2026-09-18 +C14117 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccc2ccccc2c1 C36H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14117 InChI 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InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-6/t22?,23-,27?,28-,29-,30?,34-/m1/s1 C36H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C14118 InChIKey RMOYWSYICKVNGV-JRBQSZAISA-H Marvin 26.1 7 2026-09-18 +C14119 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)C(=O)c1ccc2ccccc2c1 C36H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C14119 InChI InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-6/t22?,23-,28-,29-,30+,34-/m1/s1 C36H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C14119 InChIKey GXAPHCAQTPKOBU-GKUVPWJKSA-H Marvin 26.1 7 2026-09-18 +C14120 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2ccccc2c1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C14120 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C14120 InChIKey DPWZDDZXXDPFNM-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 +C14122 SMILE COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)C(O)(CC[NH+](C)C)c1cccc2ccccc12 C32H32BrN2O2 1 Marvin 26.1 7 2026-09-18 +C14122 InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/t30-,32-/m1/s1 C32H32BrN2O2 1 Marvin 26.1 7 2026-09-18 +C14122 InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-O Marvin 26.1 7 2026-09-18 +C14123 SMILE CC(C)(C)c1cnc(CSc2cnc(CC(=O)Nc3ccc(C[NH2+]C(CO)CO)cc3)s2)o1 C23H31N4O4S2 1 Marvin 26.1 7 2026-09-18 +C14123 InChI InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-22-11-26-21(33-22)8-19(30)27-16-6-4-15(5-7-16)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,27,30)/p+1 C23H31N4O4S2 1 Marvin 26.1 7 2026-09-18 +C14123 InChIKey UFOXIKRFTOAYEM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14125 SMILE CC(C)c1nc(sc1C([O-])=NC[C@H](NS(=O)(=O)c1ccccc1)C([O-])=O)N1CCC(CC1)C1CC[NH2+]CC1 C26H36N5O5S2 -1 Marvin 26.1 7 2026-09-18 +C14125 InChI InChI=1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/p-1/t21-/m0/s1 C26H36N5O5S2 -1 Marvin 26.1 7 2026-09-18 +C14125 InChIKey MEZPFQCSPHLLNE-NRFANRHFSA-M Marvin 26.1 7 2026-09-18 +C14126 SMILE COc1ccc(cc1OC)S(=O)(=O)[N-]c1nc(cs1)-c1cccc(c1)[N+]([O-])=O C17H14N3O6S2 -1 Marvin 26.1 7 2026-09-18 +C14126 InChI InChI=1S/C17H14N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3/q-1 C17H14N3O6S2 -1 Marvin 26.1 7 2026-09-18 +C14126 InChIKey OVHKVTFKWLLESA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14127 SMILE COc1cc(O)c(cc1OC)C([O-])=Nc1nc(cs1)C(O)=NCC[NH+](C(C)C)C(C)C C21H30N4O5S 0 Marvin 26.1 7 2026-09-18 +C14127 InChI InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) C21H30N4O5S 0 Marvin 26.1 7 2026-09-18 +C14127 InChIKey TWHZNAUBXFZMCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14128 SMILE Clc1ccc(cc1Cl)C1=C(SC(=[NH2+])N1)c1ccncc1 C14H10Cl2N3S 1 Marvin 26.1 7 2026-09-18 +C14128 InChI InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)/p+1 C14H10Cl2N3S 1 Marvin 26.1 7 2026-09-18 +C14128 InChIKey BEPGKLOHQTXUHX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14129 SMILE COc1cc(Cl)c(cc1C)-c1nc(sc1C)N(CC#C)[C@@H](CC1CC1)c1ccc(C)c(F)c1 C27H28ClFN2OS 0 Marvin 26.1 7 2026-09-18 +C14129 InChI InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1 C27H28ClFN2OS 0 Marvin 26.1 7 2026-09-18 +C14129 InChIKey IEAKXXNRGSLYTQ-DEOSSOPVSA-N Marvin 26.1 7 2026-09-18 +C14130 SMILE CC(C)(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 +C14130 InChI InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14130 InChIKey WJQOZHYUIDYNHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14131 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C14131 InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C14131 InChIKey ADFCQWZHKCXPAJ-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +C14132 SMILE CCCCCCCCc1ccc(O)cc1 C14H22O 0 Marvin 26.1 7 2026-09-18 +C14132 InChI InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 C14H22O 0 Marvin 26.1 7 2026-09-18 +C14132 InChIKey NTDQQZYCCIDJRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14133 SMILE ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl C14H8Cl4 0 Marvin 26.1 7 2026-09-18 +C14133 InChI InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H C14H8Cl4 0 Marvin 26.1 7 2026-09-18 +C14133 InChIKey ZDYJWDIWLRZXDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14134 SMILE C(=C(c1ccccc1)c1ccccc1)c1ccccc1 C20H16 0 Marvin 26.1 7 2026-09-18 +C14134 InChI InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H C20H16 0 Marvin 26.1 7 2026-09-18 +C14134 InChIKey MKYQPGPNVYRMHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14135 SMILE CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 C17H22N2 0 Marvin 26.1 7 2026-09-18 +C14135 InChI InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 C17H22N2 0 Marvin 26.1 7 2026-09-18 +C14135 InChIKey JNRLEMMIVRBKJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14136 SMILE Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl C14H11Cl3O2 0 Marvin 26.1 7 2026-09-18 +C14136 InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H C14H11Cl3O2 0 Marvin 26.1 7 2026-09-18 +C14136 InChIKey IUGDILGOLSSKNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14137 SMILE Oc1ccc2OC(=CC(=O)c2c1)c1ccccc1 C15H10O3 0 Marvin 26.1 7 2026-09-18 +C14137 InChI InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-18 +C14137 InChIKey GPZYYYGYCRFPBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14138 SMILE CCC(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 +C14138 InChI InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14138 InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14139 SMILE CCC(C)c1ccc(O)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14139 InChI InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14139 InChIKey ZUTYZAFDFLLILI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14142 SMILE CCC(C)c1ccccc1 C10H14 0 Marvin 26.1 7 2026-09-18 +C14142 InChI InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 C10H14 0 Marvin 26.1 7 2026-09-18 +C14142 InChIKey ZJMWRROPUADPEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14143 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14143 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14143 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +C14144 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14144 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C14144 InChIKey ZFXICKRXPZTFPB-KCQRSJHASA-H Marvin 26.1 7 2026-09-18 +C14145 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C14145 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C14145 InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-18 +C14146 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +C14146 InChI InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H58 0 Marvin 26.1 7 2026-09-18 +C14146 InChIKey IGABZIVJSNQMPZ-FILYMEKXSA-N Marvin 26.1 7 2026-09-18 +C14147 SMILE [NH2+]=C1NC(=[NH2+])NC(N1)=[NH+]C1CC1 C6H13N6 3 Marvin 26.1 7 2026-09-18 +C14147 InChI InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/p+3 C6H13N6 3 Marvin 26.1 7 2026-09-18 +C14147 InChIKey LVQDKIWDGQRHTE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C14148 SMILE [O-]C1=[NH+]C(=[NH2+])NC(N1)=[NH+]C1CC1 C6H11N5O 2 Marvin 26.1 7 2026-09-18 +C14148 InChI InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)/p+2 C6H11N5O 2 Marvin 26.1 7 2026-09-18 +C14148 InChIKey YWSPFJMRXWALBW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C14149 SMILE [O-]C1=NC(=NC2CC2)[NH+]=C([O-])[N-]1 C6H6N4O2 -2 Marvin 26.1 7 2026-09-18 +C14149 InChI InChI=1S/C6H7N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H6N4O2 -2 Marvin 26.1 7 2026-09-18 +C14149 InChIKey IBTWXWSVWJXZRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14150 SMILE [NH3+]C1CC1 C3H8N 1 Marvin 26.1 7 2026-09-18 +C14150 InChI InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1 C3H8N 1 Marvin 26.1 7 2026-09-18 +C14150 InChIKey HTJDQJBWANPRPF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14151 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C14151 InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C14151 InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-18 +C14152 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +C14152 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21?,22?,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +C14152 InChIKey WGVKWNUPNGFDFJ-CBIUGAAKSA-N Marvin 26.1 7 2026-09-18 +C14153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-18 +C14153 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-18 +C14153 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-18 +C14154 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +C14154 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +C14154 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 +C14155 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +C14155 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +C14155 InChIKey OTXNTMVVOOBZCV-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 +C14156 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H40O2 0 Marvin 26.1 7 2026-09-18 +C14156 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C27H40O2 0 Marvin 26.1 7 2026-09-18 +C14156 InChIKey ODADKLYLWWCHNB-LDYBVBFYSA-N Marvin 26.1 7 2026-09-18 +C14157 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O C28H46O3 0 Marvin 26.1 7 2026-09-18 +C14157 InChI InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18?,19-,21+,22-,23-,24-,25+,26+,27-,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 +C14157 InChIKey BGFRISIFIPOKIE-NSBKTGGPSA-N Marvin 26.1 7 2026-09-18 +C14158 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@@]21O C28H46O4 0 Marvin 26.1 7 2026-09-18 +C14158 InChI InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1 C28H46O4 0 Marvin 26.1 7 2026-09-18 +C14158 InChIKey SYIBODKBOJFRIS-AZEALQJHSA-N Marvin 26.1 7 2026-09-18 +C14159 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 +C14159 InChI InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-27(20,21)5)28(6)13-11-19(29)15-23(28)25(30)26(24)31/h7-8,15-22,24-26,29-31H,9-14H2,1-6H3/b8-7+/t17?,18-,19+,20-,21+,22+,24+,25+,26+,27-,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 +C14159 InChIKey DMGVMSPIKNEWJI-DFSZRRHNSA-N Marvin 26.1 7 2026-09-18 +C14160 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]45C[C@@]4(CC[C@H](O)C5)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 +C14160 InChI InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17?,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 +C14160 InChIKey CREDXYMKNYHUGY-DEEMEZQZSA-N Marvin 26.1 7 2026-09-18 +C14161 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5 C20H25O5 -1 Marvin 26.1 7 2026-09-18 +C14161 InChI InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 +C14161 InChIKey QYXZQZMPZUEEML-SQLMURCQSA-M Marvin 26.1 7 2026-09-18 +C14162 SMILE C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O4 -1 Marvin 26.1 7 2026-09-18 +C14162 InChI InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H25O4 -1 Marvin 26.1 7 2026-09-18 +C14162 InChIKey MXCOJKLBLFWFNI-CXXOJBQZSA-M Marvin 26.1 7 2026-09-18 +C14163 SMILE Oc1ccccc1C(=O)Oc1ccccc1 C13H10O3 0 Marvin 26.1 7 2026-09-18 +C14163 InChI InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H C13H10O3 0 Marvin 26.1 7 2026-09-18 +C14163 InChIKey ZQBAKBUEJOMQEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14164 SMILE CC([O-])=[NH+]c1c(I)cc(I)c(C([O-])=O)c1I C9H5I3NO3 -1 Marvin 26.1 7 2026-09-18 +C14164 InChI InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1 C9H5I3NO3 -1 Marvin 26.1 7 2026-09-18 +C14164 InChIKey GNOGSFBXBWBTIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14165 SMILE CN(C(C)=O)c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I C12H10I3N2O4 -1 Marvin 26.1 7 2026-09-18 +C14165 InChI InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/p-1 C12H10I3N2O4 -1 Marvin 26.1 7 2026-09-18 +C14165 InChIKey GGGDNPWHMNJRFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14166 SMILE COC(=O)C1(CC(C)(C)[NH+](C)C(C)(C)C1)OC(=O)c1ccccc1 C19H28NO4 1 Marvin 26.1 7 2026-09-18 +C14166 InChI InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1 C19H28NO4 1 Marvin 26.1 7 2026-09-18 +C14166 InChIKey MJMZACWQGQGLBI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14167 SMILE CC1CC(CC(C)(C)[NH2+]1)OC(=O)c1ccccc1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 +C14167 InChI InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 +C14167 InChIKey ZYHGIAPHLSTGMX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14168 SMILE C[NH+](C)CCCOC(=O)c1ccccc1 C12H18NO2 1 Marvin 26.1 7 2026-09-18 +C14168 InChI InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1 C12H18NO2 1 Marvin 26.1 7 2026-09-18 +C14168 InChIKey HYFRSDYVPRIFOE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14169 SMILE CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 +C14169 InChI InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 +C14169 InChIKey FDMBBCOBEAVDAO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14170 SMILE COC(=O)c1ccc(N)cc1O C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C14170 InChI InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C14170 InChIKey QQOXBFUTRLDXDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14171 SMILE COC(=O)c1ccc(O)c(N)c1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C14171 InChI InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +C14171 InChIKey VNQABZCSYCTZMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14172 SMILE CC(C[NH2+]C1CCCCC1)OC(=O)c1ccccc1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 +C14172 InChI InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 +C14172 InChIKey DKLKMKYDWHYZTD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14173 SMILE CC1CCCC[NH+]1CCCOC(=O)c1ccccc1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 +C14173 InChI InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 +C14173 InChIKey YQKAVWCGQQXBGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14174 SMILE CC[NH+](CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1 C20H26NO2 1 Marvin 26.1 7 2026-09-18 +C14174 InChI InChI=1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1 C20H26NO2 1 Marvin 26.1 7 2026-09-18 +C14174 InChIKey YOGZOJPVXCHKKZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C14175 SMILE CCOC(=O)c1ccccc1C(=O)OCC C12H14O4 0 Marvin 26.1 7 2026-09-18 +C14175 InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 C12H14O4 0 Marvin 26.1 7 2026-09-18 +C14175 InChIKey FLKPEMZONWLCSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14176 SMILE ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H6Cl8 0 Marvin 26.1 7 2026-09-18 +C14176 InChI InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 C10H6Cl8 0 Marvin 26.1 7 2026-09-18 +C14176 InChIKey BIWJNBZANLAXMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14177 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +C14177 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +C14177 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C14178 SMILE [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +C14178 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +C14178 InChIKey QOYUHKALUMVCHB-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +C14179 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-18 +C14179 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-18 +C14179 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C14180 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 +C14180 InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 +C14180 InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C14181 SMILE NS(=O)(=O)c1nc2ccccc2s1 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +C14181 InChI InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +C14181 InChIKey SDYMYAFSQACTQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14182 SMILE NS(=O)(=O)c1cccc(c1)S(N)(=O)=O C6H8N2O4S2 0 Marvin 26.1 7 2026-09-18 +C14182 InChI InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12) C6H8N2O4S2 0 Marvin 26.1 7 2026-09-18 +C14182 InChIKey HUYYFHGIHVULSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14183 SMILE C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O4 0 Marvin 26.1 7 2026-09-18 +C14183 InChI InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1 C18H26O4 0 Marvin 26.1 7 2026-09-18 +C14183 InChIKey WWSNTLOVYSRDEL-DZSDEGEFSA-N Marvin 26.1 7 2026-09-18 +C14184 SMILE ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl C10Cl12 0 Marvin 26.1 7 2026-09-18 +C14184 InChI InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 C10Cl12 0 Marvin 26.1 7 2026-09-18 +C14184 InChIKey GVYLCNUFSHDAAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14185 SMILE ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H5Cl7 0 Marvin 26.1 7 2026-09-18 +C14185 InChI InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H C10H5Cl7 0 Marvin 26.1 7 2026-09-18 +C14185 InChIKey FRCCEHPWNOQAEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14186 SMILE COC1=NC([N-]C(N1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5O 1 Marvin 26.1 7 2026-09-18 +C14186 InChI InChI=1S/C10H18N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5O 1 Marvin 26.1 7 2026-09-18 +C14186 InChIKey VXLNUYCCULCXKR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C14187 SMILE Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl C14H9Cl5 0 Marvin 26.1 7 2026-09-18 +C14187 InChI InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H C14H9Cl5 0 Marvin 26.1 7 2026-09-18 +C14187 InChIKey CVUGPAFCQJIYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14188 SMILE CC(C)(C)c1cccc(O)c1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14188 InChI InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14188 InChIKey CYEKUDPFXBLGHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14189 SMILE Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl C12H7Cl3O 0 Marvin 26.1 7 2026-09-18 +C14189 InChI InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl3O 0 Marvin 26.1 7 2026-09-18 +C14189 InChIKey LTQJFLVGNGVJCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14190 SMILE Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H6Cl4O 0 Marvin 26.1 7 2026-09-18 +C14190 InChI InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H C12H6Cl4O 0 Marvin 26.1 7 2026-09-18 +C14190 InChIKey RESKVBRHSNTJNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14191 SMILE Oc1ccc(cc1)-c1ccc(O)cc1Cl C12H9ClO2 0 Marvin 26.1 7 2026-09-18 +C14191 InChI InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H C12H9ClO2 0 Marvin 26.1 7 2026-09-18 +C14191 InChIKey SDDOUBZCBHJDLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14192 SMILE Oc1ccc(cc1)-c1c(Cl)cccc1Cl C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 +C14192 InChI InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 +C14192 InChIKey WJZSSXLAIVPJLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14193 SMILE Oc1ccc(cc1)-c1cc(Cl)ccc1Cl C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 +C14193 InChI InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 +C14193 InChIKey BTORSXCJJIWNIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14194 SMILE Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c([O-])c(Cl)c1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 +C14194 InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H/p-1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 +C14194 InChIKey YCYDXOVJXVALHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14195 SMILE Oc1ccc(cc1)-c1ccc(Cl)cc1 C12H9ClO 0 Marvin 26.1 7 2026-09-18 +C14195 InChI InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H C12H9ClO 0 Marvin 26.1 7 2026-09-18 +C14195 InChIKey ICVFJPSNAUMFCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14196 SMILE Oc1ccc(cc1)-c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 +C14196 InChI InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H/p-1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 +C14196 InChIKey ZTJLKJPIKUPJIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14197 SMILE Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)ccc(Cl)c1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 +C14197 InChI InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 +C14197 InChIKey RKIONRVDQIIZMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14198 SMILE Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 +C14198 InChI InChI=1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 +C14198 InChIKey CTRVPKRXJXIHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14199 SMILE Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl C12H6Cl4 0 Marvin 26.1 7 2026-09-18 +C14199 InChI InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-18 +C14199 InChIKey HCWZEPKLWVAEOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14200 SMILE CC(C)(C)c1ccc(O)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14200 InChI InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C14200 InChIKey QHPQWRBYOIRBIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14201 SMILE Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C14201 InChI InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C14201 InChIKey MVWHGTYKUMDIHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14202 SMILE Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C14202 InChI InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C14202 InChIKey ICOAEPDGFWLUTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14203 SMILE Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 +C14203 InChI InChI=1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 +C14203 InChIKey DAGZTNVPVSJCJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14204 SMILE CC(C)(O)C([O-])=[NH+]c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C11H11F3N2O4 0 Marvin 26.1 7 2026-09-18 +C14204 InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) C11H11F3N2O4 0 Marvin 26.1 7 2026-09-18 +C14204 InChIKey YPQLFJODEKMJEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14205 SMILE CC(C)(C)CC(C)(C)c1ccc(O)cc1 C14H22O 0 Marvin 26.1 7 2026-09-18 +C14205 InChI InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 C14H22O 0 Marvin 26.1 7 2026-09-18 +C14205 InChIKey ISAVYTVYFVQUDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14206 SMILE CC(OC([O-])=[NH+]c1cc(Cl)cc(Cl)c1)(C=C)C([O-])=O C12H10Cl2NO4 -1 Marvin 26.1 7 2026-09-18 +C14206 InChI InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/p-1 C12H10Cl2NO4 -1 Marvin 26.1 7 2026-09-18 +C14206 InChIKey KTXGWKXVQGCPAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14207 SMILE CC(O)(C=C)C([O-])=[NH+]c1cc(Cl)cc(Cl)c1 C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C14207 InChI InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15) C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C14207 InChIKey FBYYIBNYONAZCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14208 SMILE CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C C22H30O2 0 Marvin 26.1 7 2026-09-18 +C14208 InChI InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1 C22H30O2 0 Marvin 26.1 7 2026-09-18 +C14208 InChIKey QFFCYTLOTYIJMR-XMGTWHOFSA-N Marvin 26.1 7 2026-09-18 +C14209 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +C14209 InChI InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +C14209 InChIKey QOZFCKXEVSGWGS-ZHIYBZGJSA-N Marvin 26.1 7 2026-09-18 +C14210 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +C14210 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C14210 InChIKey BTTWKVFKBPAFDK-LOVVWNRFSA-N Marvin 26.1 7 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InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C14497 InChIKey XSEGWEUVSZRCBC-ZVBLRVHNSA-N Marvin 26.1 7 2026-09-18 +C14498 SMILE C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@H]2O C18H20O2 0 Marvin 26.1 7 2026-09-18 +C14498 InChI InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1 C18H20O2 0 Marvin 26.1 7 2026-09-18 +C14498 InChIKey RYWZPRVUQHMJFF-KSZLIROESA-N Marvin 26.1 7 2026-09-18 +C14499 SMILE CCCCCCCCCCCCCCC1CO1 C16H32O 0 Marvin 26.1 7 2026-09-18 +C14499 InChI InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3 C16H32O 0 Marvin 26.1 7 2026-09-18 +C14499 InChIKey DSZTYVZOIUIIGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14500 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CCC2=O C18H24O2 0 Marvin 26.1 7 2026-09-18 +C14500 InChI 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InChI InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C14593 InChIKey UHQGCIIQUZBJAE-RRQVMCLOSA-N Marvin 26.1 7 2026-09-18 +C14594 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H34O4 0 Marvin 26.1 7 2026-09-18 +C14594 InChI InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1 C21H34O4 0 Marvin 26.1 7 2026-09-18 +C14594 InChIKey UPTAPIKFKZGAGM-FAIYVORSSA-N Marvin 26.1 7 2026-09-18 +C14595 SMILE CN(N=O)C([O-])=[NH2+] C2H5N3O2 0 Marvin 26.1 7 2026-09-18 +C14595 InChI InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6) C2H5N3O2 0 Marvin 26.1 7 2026-09-18 +C14595 InChIKey ZRKWMRDKSOPRRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14596 SMILE CC[NH+](CC)CCOc1ccc(cc1)C(O)(Cc1ccc(OC)cc1)c1ccccc1 C27H34NO3 1 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InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +C14605 InChIKey IKXILDNPCZPPRV-RFMGOVQKSA-N Marvin 26.1 7 2026-09-18 +C14606 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O3 0 Marvin 26.1 7 2026-09-18 +C14606 InChI InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +C14606 InChIKey PIXFHVWJOVNKQK-PTXZMSDUSA-N Marvin 26.1 7 2026-09-18 +C14607 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O3 0 Marvin 26.1 7 2026-09-18 +C14607 InChI InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1 C29H46O3 0 Marvin 26.1 7 2026-09-18 +C14607 InChIKey LBERVHLCXUMDOT-MPZZESAYSA-N Marvin 26.1 7 2026-09-18 +C14608 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O3 0 Marvin 26.1 7 2026-09-18 +C14608 InChI InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1 C21H34O3 0 Marvin 26.1 7 2026-09-18 +C14608 InChIKey HHUZGDMRRLQZIQ-PXWUZWBYSA-N Marvin 26.1 7 2026-09-18 +C14609 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O3 0 Marvin 26.1 7 2026-09-18 +C14609 InChI InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 C21H34O3 0 Marvin 26.1 7 2026-09-18 +C14609 InChIKey LKQDFQLSEHWIRK-UKBVDAKRSA-N Marvin 26.1 7 2026-09-18 +C14610 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +C14610 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +C14610 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +C14611 SMILE ClC(c1ccccc1)c1ccccc1Cl C13H10Cl2 0 Marvin 26.1 7 2026-09-18 +C14611 InChI InChI=1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H C13H10Cl2 0 Marvin 26.1 7 2026-09-18 +C14611 InChIKey YMXAYMSJCVGYEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14612 SMILE COC1=CC(C=CC1=O)=C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 C22H20O6 0 Marvin 26.1 7 2026-09-18 +C14612 InChI InChI=1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3 C22H20O6 0 Marvin 26.1 7 2026-09-18 +C14612 InChIKey PXKHQWSDWIEGLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14613 SMILE Oc1ccc2cc(CCC([O-])=O)ccc2c1 C13H11O3 -1 Marvin 26.1 7 2026-09-18 +C14613 InChI InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)/p-1 C13H11O3 -1 Marvin 26.1 7 2026-09-18 +C14613 InChIKey NHGXZNWPADXVOA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14614 SMILE CCCCCSc1ncnc2[nH]cnc12 C10H14N4S 0 Marvin 26.1 7 2026-09-18 +C14614 InChI InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14) C10H14N4S 0 Marvin 26.1 7 2026-09-18 +C14614 InChIKey UDXMVJZRHSMPEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14615 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C20H28O3 0 Marvin 26.1 7 2026-09-18 +C14615 InChI InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +C14615 InChIKey KYLCHXHHSBPYCB-GECNCUIPSA-N Marvin 26.1 7 2026-09-18 +C14616 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C20H33FO3 0 Marvin 26.1 7 2026-09-18 +C14616 InChI InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C20H33FO3 0 Marvin 26.1 7 2026-09-18 +C14616 InChIKey XKASGEXHNLDQIB-ZPPBZJDISA-N Marvin 26.1 7 2026-09-18 +C14617 SMILE Nc1ccc(\N=N\c2ccccc2)c(N)c1 C12H12N4 0 Marvin 26.1 7 2026-09-18 +C14617 InChI InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+ C12H12N4 0 Marvin 26.1 7 2026-09-18 +C14617 InChIKey IWRVPXDHSLTIOC-FOCLMDBBSA-N Marvin 26.1 7 2026-09-18 +C14618 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H27FO5 0 Marvin 26.1 7 2026-09-18 +C14618 InChI InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 C21H27FO5 0 Marvin 26.1 7 2026-09-18 +C14618 InChIKey MYYIMZRZXIQBGI-HVIRSNARSA-N Marvin 26.1 7 2026-09-18 +C14619 SMILE CC([O-])=[NH+]c1ccccc1Cl C8H8ClNO 0 Marvin 26.1 7 2026-09-18 +C14619 InChI InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) C8H8ClNO 0 Marvin 26.1 7 2026-09-18 +C14619 InChIKey KNVQTRVKSOEHPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14620 SMILE CC([O-])=[NH+]c1ccc2OC(=O)c3ccccc3-c2c1 C15H11NO3 0 Marvin 26.1 7 2026-09-18 +C14620 InChI InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17) C15H11NO3 0 Marvin 26.1 7 2026-09-18 +C14620 InChIKey RCYCXZHAYRTYPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14621 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C C20H27FO3 0 Marvin 26.1 7 2026-09-18 +C14621 InChI InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C20H27FO3 0 Marvin 26.1 7 2026-09-18 +C14621 InChIKey YUMWOIMGKYOLOA-MWTXUKJESA-N Marvin 26.1 7 2026-09-18 +C14622 SMILE COc1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1 C15H13NO3 0 Marvin 26.1 7 2026-09-18 +C14622 InChI InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+ C15H13NO3 0 Marvin 26.1 7 2026-09-18 +C14622 InChIKey PDFBJCRLHMEJQP-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +C14623 SMILE CCSc1ncnc2[nH]cnc12 C7H8N4S 0 Marvin 26.1 7 2026-09-18 +C14623 InChI InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) C7H8N4S 0 Marvin 26.1 7 2026-09-18 +C14623 InChIKey XTJLAIOQORFEOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14624 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC C25H40O4 0 Marvin 26.1 7 2026-09-18 +C14624 InChI InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1 C25H40O4 0 Marvin 26.1 7 2026-09-18 +C14624 InChIKey FWAYUWSHYLKUEY-LFWYWRBCSA-N Marvin 26.1 7 2026-09-18 +C14625 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C14625 InChI InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 +C14625 InChIKey KYVZRGYRHWSJFB-OOACPSMNSA-N Marvin 26.1 7 2026-09-18 +C14626 SMILE Cc1cc(ccc1\N=N\c1ccccc1C([O-])=O)N(CCCl)CCCl C18H18Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +C14626 InChI InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1/b22-21+ C18H18Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +C14626 InChIKey JRQFCUCILBFUNR-QURGRASLSA-M Marvin 26.1 7 2026-09-18 +C14627 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +C14627 InChI InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C14627 InChIKey GLOZYJRFVSVZDB-XNIJUTNWSA-N Marvin 26.1 7 2026-09-18 +C14628 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CC[C@@H]2O C20H30O3 0 Marvin 26.1 7 2026-09-18 +C14628 InChI InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/b12-11-/t13-,14-,15-,16-,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-18 +C14628 InChIKey DKCLFTBKKHWBQS-CVEXGSQQSA-N Marvin 26.1 7 2026-09-18 +C14629 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 C24H31FO5 0 Marvin 26.1 7 2026-09-18 +C14629 InChI InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 C24H31FO5 0 Marvin 26.1 7 2026-09-18 +C14629 InChIKey YRFXGQHBPBMFHW-SBTZIJSASA-N Marvin 26.1 7 2026-09-18 +C14630 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12 C22H31FO3 0 Marvin 26.1 7 2026-09-18 +C14630 InChI InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-18 +C14630 InChIKey RWGSFMGQJFCHTC-ORKYMPNQSA-N Marvin 26.1 7 2026-09-18 +C14631 SMILE C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C14631 InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C14631 InChIKey CVCDJRPXEWJAAY-UVSUZTNJSA-N Marvin 26.1 7 2026-09-18 +C14632 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 C22H30O3 0 Marvin 26.1 7 2026-09-18 +C14632 InChI InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1 C22H30O3 0 Marvin 26.1 7 2026-09-18 +C14632 InChIKey NUSUWEUUEXDJDY-CMYFSFSVSA-N Marvin 26.1 7 2026-09-18 +C14633 SMILE CC([O-])=[NH+]c1ccc-2c(Cc3cc(O)ccc-23)c1 C15H13NO2 0 Marvin 26.1 7 2026-09-18 +C14633 InChI InChI=1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17) C15H13NO2 0 Marvin 26.1 7 2026-09-18 +C14633 InChIKey RAYOKTUAMJNEFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14634 SMILE CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1 C26H40O4 0 Marvin 26.1 7 2026-09-18 +C14634 InChI InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1 C26H40O4 0 Marvin 26.1 7 2026-09-18 +C14634 InChIKey YUKFLTKJFMBYJM-QNSWYLPSSA-N Marvin 26.1 7 2026-09-18 +C14635 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(C)=O)[C@@H]3CC=C2C1 C23H32O4 0 Marvin 26.1 7 2026-09-18 +C14635 InChI InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1 C23H32O4 0 Marvin 26.1 7 2026-09-18 +C14635 InChIKey YRLVTBXOGJMZNC-QHKUYLHMSA-N Marvin 26.1 7 2026-09-18 +C14636 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C23H29FO6 0 Marvin 26.1 7 2026-09-18 +C14636 InChI InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C23H29FO6 0 Marvin 26.1 7 2026-09-18 +C14636 InChIKey ZOCUOMKMBMEYQV-GSLJADNHSA-N Marvin 26.1 7 2026-09-18 +C14637 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H]1OC(=O)C=C21 C21H24O4 0 Marvin 26.1 7 2026-09-18 +C14637 InChI InChI=1S/C21H24O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h7,9,13-14,17,19H,3-6,8,10H2,1-2H3/t13-,14-,17-,19+,20-,21-/m0/s1 C21H24O4 0 Marvin 26.1 7 2026-09-18 +C14637 InChIKey RBULKOMEEZXUGR-BIOQOPCMSA-N Marvin 26.1 7 2026-09-18 +C14638 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO C21H29FO6 0 Marvin 26.1 7 2026-09-18 +C14638 InChI 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C24H31FO5 0 Marvin 26.1 7 2026-09-18 +C14653 InChI InChI=1S/C24H31FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h8-10,16-19,28H,6-7,11-12H2,1-5H3/t16-,17-,18-,19+,21-,22-,23-,24+/m0/s1 C24H31FO5 0 Marvin 26.1 7 2026-09-18 +C14653 InChIKey BSHYASCHOGHGHW-PIQRJGQMSA-N Marvin 26.1 7 2026-09-18 +C14654 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +C14654 InChI InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C14654 InChIKey GBYPMNXBNFQGAV-GCOKGBOCSA-N Marvin 26.1 7 2026-09-18 +C14655 SMILE CC1(C)CCC2=C1CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C C20H28O 0 Marvin 26.1 7 2026-09-18 +C14655 InChI InChI=1S/C20H28O/c1-19(2)10-9-16-15-5-4-13-12-14(21)8-11-20(13,3)18(15)7-6-17(16)19/h12,15,18H,4-11H2,1-3H3/t15-,18-,20-/m0/s1 C20H28O 0 Marvin 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SMILE ClC(Cl)C(c1ccc(Cl)cc1)c1cccc(Cl)c1 C14H10Cl4 0 Marvin 26.1 7 2026-09-18 +C14714 InChI InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H C14H10Cl4 0 Marvin 26.1 7 2026-09-18 +C14714 InChIKey SMFZKOLFXRQOIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14715 SMILE Cc1cc(O)cc(C)c1Cl C8H9ClO 0 Marvin 26.1 7 2026-09-18 +C14715 InChI InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3 C8H9ClO 0 Marvin 26.1 7 2026-09-18 +C14715 InChIKey OSDLLIBGSJNGJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14716 SMILE CCCCC(CC)COC(=O)c1ccc(O)cc1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +C14716 InChI InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3 C15H22O3 0 Marvin 26.1 7 2026-09-18 +C14716 InChIKey VTIMKVIDORQQFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14717 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C14717 InChI 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InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3 C18H16O4 0 Marvin 26.1 7 2026-09-18 +C14720 InChIKey OFVOGSOIXOYRRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14721 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +C14721 InChI InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-2/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +C14721 InChIKey VFGOUSMZKMNRLA-CVQHHNHTSA-L Marvin 26.1 7 2026-09-18 +C14722 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O C35H41NO11 -2 Marvin 26.1 7 2026-09-18 +C14722 InChI InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C35H41NO11 -2 Marvin 26.1 7 2026-09-18 +C14722 InChIKey NCODPHFFVLKXKM-UIYPQIFSSA-L Marvin 26.1 7 2026-09-18 +C14723 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O C35H39NO11 -2 Marvin 26.1 7 2026-09-18 +C14723 InChI InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1 C35H39NO11 -2 Marvin 26.1 7 2026-09-18 +C14723 InChIKey OPAMTDKYMHWYPP-HSEBVMCKSA-L Marvin 26.1 7 2026-09-18 +C14724 SMILE CC1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O C34H40NO11 -1 Marvin 26.1 7 2026-09-18 +C14724 InChI InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10- C34H40NO11 -1 Marvin 26.1 7 2026-09-18 +C14724 InChIKey VCKBLTRSSYIXLX-ONLQGICSSA-M Marvin 26.1 7 2026-09-18 +C14725 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H42NO11 -1 Marvin 26.1 7 2026-09-18 +C14725 InChI InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1 C34H42NO11 -1 Marvin 26.1 7 2026-09-18 +C14725 InChIKey SZBBSPYCRZEOIN-JBVOWMGNSA-M Marvin 26.1 7 2026-09-18 +C14726 SMILE [O-]c1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H2Cl7O -1 Marvin 26.1 7 2026-09-18 +C14726 InChI InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H/p-1 C12H2Cl7O -1 Marvin 26.1 7 2026-09-18 +C14726 InChIKey NMAGXCAAKZMNOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C14727 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +C14727 InChI 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InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(24)23-14(19(28)22-9-17(25)26)10-31-15-7-5-11-3-1-2-4-12(11)18(15)27/h1-5,7,13-15,18,27H,6,8-10,21H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-3/t13-,14-,15-,18-/m0/s1 C20H22N3O7S -3 Marvin 26.1 7 2026-09-18 +C14792 InChIKey HBBDHJOSZGOTBV-XSWJXKHESA-K Marvin 26.1 7 2026-09-18 +C14793 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H22N3O7S -3 Marvin 26.1 7 2026-09-18 +C14793 InChI InChI=1S/C20H25N3O7S/c21-13(20(29)30)6-8-16(25)23-14(19(28)22-9-17(26)27)10-31-18-12-4-2-1-3-11(12)5-7-15(18)24/h1-5,7,13-15,18,24H,6,8-10,21H2,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-3/t13-,14-,15+,18+/m0/s1 C20H22N3O7S -3 Marvin 26.1 7 2026-09-18 +C14793 InChIKey UWBZAZWPTVBBEL-OIPACUDHSA-K Marvin 26.1 7 2026-09-18 +C14794 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC([O-])=O C18H29O5 -1 Marvin 26.1 7 2026-09-18 +C14794 InChI InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/p-1/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 C18H29O5 -1 Marvin 26.1 7 2026-09-18 +C14794 InChIKey IDKLJIUIJUVJNR-JSEKUSAISA-M Marvin 26.1 7 2026-09-18 +C14795 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-18 +C14795 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/p-1/b11-10+/t13-,14-,15+,16-,17+/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-18 +C14795 InChIKey XHHYJZGDOMKLEE-RLDLTEIJSA-M Marvin 26.1 7 2026-09-18 +C14796 SMILE CC([O-])=N[C@@H](CS[C@@H]1C=Cc2ccccc2[C@H]1O)C([O-])=O C15H15NO4S -2 Marvin 26.1 7 2026-09-18 +C14796 InChI InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-2/t12-,13+,14+/m0/s1 C15H15NO4S -2 Marvin 26.1 7 2026-09-18 +C14796 InChIKey UPBOCTGEVBXZNT-BFHYXJOUSA-L Marvin 26.1 7 2026-09-18 +C14797 SMILE CC([O-])=N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C([O-])=O C15H15NO4S -2 Marvin 26.1 7 2026-09-18 +C14797 InChI InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-14-11-5-3-2-4-10(11)6-7-13(14)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-2/t12-,13+,14+/m0/s1 C15H15NO4S -2 Marvin 26.1 7 2026-09-18 +C14797 InChIKey ZTYURBPPZDJPKW-BFHYXJOUSA-L Marvin 26.1 7 2026-09-18 +C14798 SMILE CC([O-])=N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C([O-])=O C15H15NO4S -2 Marvin 26.1 7 2026-09-18 +C14798 InChI InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-2/t12-,13-,14-/m0/s1 C15H15NO4S -2 Marvin 26.1 7 2026-09-18 +C14798 InChIKey UPBOCTGEVBXZNT-IHRRRGAJSA-L Marvin 26.1 7 2026-09-18 +C14799 SMILE O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C([O-])=O C13H11O4S -1 Marvin 26.1 7 2026-09-18 +C14799 InChI InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/p-1/t10-,12-/m1/s1 C13H11O4S -1 Marvin 26.1 7 2026-09-18 +C14799 InChIKey QXVZFNDFYUXZBW-ZYHUDNBSSA-M Marvin 26.1 7 2026-09-18 +C14800 SMILE [O-][N+](=O)c1cccc2C3OC3C=Cc12 C10H7NO3 0 Marvin 26.1 7 2026-09-18 +C14800 InChI InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H C10H7NO3 0 Marvin 26.1 7 2026-09-18 +C14800 InChIKey GSAMVXYBVGOJMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14801 SMILE OC1C=Cc2c(cccc2[N+]([O-])=O)C1O C10H9NO4 0 Marvin 26.1 7 2026-09-18 +C14801 InChI InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H C10H9NO4 0 Marvin 26.1 7 2026-09-18 +C14801 InChIKey VNMNNCGXMBPWIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14802 SMILE [O-][N+](=O)c1cccc2C=CC3OC3c12 C10H7NO3 0 Marvin 26.1 7 2026-09-18 +C14802 InChI InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H C10H7NO3 0 Marvin 26.1 7 2026-09-18 +C14802 InChIKey JBECFHRNFSQXPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14803 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14803 InChI InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-3/t11-,12-,14?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14803 InChIKey RQCSOWVLCHNLLC-WXFCVCCESA-K Marvin 26.1 7 2026-09-18 +C14804 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14804 InChI InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-3/t11-,12-,14?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14804 InChIKey FCTXJUPCCZHZHU-WXFCVCCESA-K Marvin 26.1 7 2026-09-18 +C14805 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C=Cc2c(cccc2[N+]([O-])=O)C1O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14805 InChI InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-3/t12-,13-,15?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14805 InChIKey SFJZEQDXMXSLGC-RJXQQRCHSA-K Marvin 26.1 7 2026-09-18 +C14806 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14806 InChI InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-3/t12-,13-,15?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 +C14806 InChIKey ASZHPHJDCUIIBF-RJXQQRCHSA-K Marvin 26.1 7 2026-09-18 +C14807 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C14807 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C14807 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-18 +C14808 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14808 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14808 InChIKey SGTUOBURCVMACZ-SEVPPISGSA-M Marvin 26.1 7 2026-09-18 +C14809 SMILE CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C14809 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C14809 InChIKey WPLPEZUSILBTGP-CIQDQOFUSA-M Marvin 26.1 7 2026-09-18 +C14810 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1C(O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14810 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14810 InChIKey DWNBPRRXEVJMPO-YZTVQBIISA-M Marvin 26.1 7 2026-09-18 +C14811 SMILE CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C14811 InChI InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C14811 InChIKey GOHNIXDAQODZKP-OZPSOFALSA-M Marvin 26.1 7 2026-09-18 +C14812 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14812 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14812 InChIKey ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 +C14813 SMILE CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14813 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14813 InChIKey WLMZMBKVRPUYIG-LTCHCNGXSA-M Marvin 26.1 7 2026-09-18 +C14814 SMILE CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C14814 InChI InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+ C20H33O5 -1 Marvin 26.1 7 2026-09-18 +C14814 InChIKey YCFPVUKKIWMCJK-LTCHCNGXSA-M Marvin 26.1 7 2026-09-18 +C14815 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C14815 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C14815 InChIKey YNHSGCYEQVDEOY-UZDWIPAXSA-M Marvin 26.1 7 2026-09-18 +C14816 SMILE CC[C@@H]([C@H](C)OC(=O)CCCOP([O-])([O-])=O)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(C2)c2ccc(F)cc2F)cc1 C41H47F2N8O9P -2 Marvin 26.1 7 2026-09-18 +C14816 InChI InChI=1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/p-2/t29-,30+,38-,41-/m0/s1 C41H47F2N8O9P -2 Marvin 26.1 7 2026-09-18 +C14816 InChIKey NLHJBJQMMYCBTA-IGIZVOCXSA-L Marvin 26.1 7 2026-09-18 +C14817 SMILE C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)C(Cn1cncn1)(OCOP([O-])([O-])=O)c1ccc(F)cc1F C23H18F2N5O5PS -2 Marvin 26.1 7 2026-09-18 +C14817 InChI InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/p-2/t15-,23+/m0/s1 C23H18F2N5O5PS -2 Marvin 26.1 7 2026-09-18 +C14817 InChIKey SYTNEMZCCLUTNX-NPMXOYFQSA-L Marvin 26.1 7 2026-09-18 +C14818 SMILE [Fe++] Fe 2 Marvin 26.1 7 2026-09-18 +C14818 InChI InChI=1S/Fe/q+2 Fe 2 Marvin 26.1 7 2026-09-18 +C14818 InChIKey CWYNVVGOOAEACU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14819 SMILE [Fe+3] Fe 3 Marvin 26.1 7 2026-09-18 +C14819 InChI InChI=1S/Fe/q+3 Fe 3 Marvin 26.1 7 2026-09-18 +C14819 InChIKey VTLYFUHAOXGGBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14820 SMILE CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14820 InChI InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14820 InChIKey PCGWZQXAGFGRTQ-WXMXURGXSA-M Marvin 26.1 7 2026-09-18 +C14821 SMILE CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +C14821 InChI 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[NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCl)C([O-])=NCC([O-])=O)C([O-])=O C12H15ClN3O7S -3 Marvin 26.1 7 2026-09-18 +C14864 InChI InChI=1S/C12H18ClN3O7S/c13-3-10(20)24-5-7(11(21)15-4-9(18)19)16-8(17)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,17)(H,18,19)(H,22,23)/p-3/t6-,7-/m0/s1 C12H15ClN3O7S -3 Marvin 26.1 7 2026-09-18 +C14864 InChIKey QJDRMMRBPVHMAD-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C14865 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCC(Cl)=O)C([O-])=NCC([O-])=O)C([O-])=O C12H15ClN3O7S -3 Marvin 26.1 7 2026-09-18 +C14865 InChI InChI=1S/C12H18ClN3O7S/c13-8(17)5-24-4-7(11(21)15-3-10(19)20)16-9(18)2-1-6(14)12(22)23/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7-/m0/s1 C12H15ClN3O7S -3 Marvin 26.1 7 2026-09-18 +C14865 InChIKey QUWRSBQWJGCKIV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +C14866 SMILE ClC(Cl)(Cl)C=O C2HCl3O 0 Marvin 26.1 7 2026-09-18 +C14866 InChI InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H C2HCl3O 0 Marvin 26.1 7 2026-09-18 +C14866 InChIKey HFFLGKNGCAIQMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14867 SMILE ClC(Cl)C(Cl)=O C2HCl3O 0 Marvin 26.1 7 2026-09-18 +C14867 InChI InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H C2HCl3O 0 Marvin 26.1 7 2026-09-18 +C14867 InChIKey FBCCMZVIWNDFMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C14868 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cl)=C/Cl)C([O-])=NCC([O-])=O)C([O-])=O C12H14Cl2N3O6S -3 Marvin 26.1 7 2026-09-18 +C14868 InChI InChI=1S/C12H17Cl2N3O6S/c13-3-8(14)24-5-7(11(21)16-4-10(19)20)17-9(18)2-1-6(15)12(22)23/h3,6-7H,1-2,4-5,15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/p-3/b8-3-/t6-,7-/m0/s1 C12H14Cl2N3O6S -3 Marvin 26.1 7 2026-09-18 +C14868 InChIKey IXARYIJEQUJTIZ-KWRIXSAHSA-K Marvin 26.1 7 2026-09-18 +C14869 SMILE O[C@@H]1[C@@H](O)[C@H](OCC(Cl)(Cl)Cl)O[C@@H]([C@H]1O)C([O-])=O C8H10Cl3O7 -1 Marvin 26.1 7 2026-09-18 +C14869 InChI InChI=1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/p-1/t2-,3-,4+,5-,7+/m0/s1 C8H10Cl3O7 -1 Marvin 26.1 7 2026-09-18 +C14869 InChIKey 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CC([O-])=N[C@@H](CSCCO)C([O-])=O C7H11NO4S -2 Marvin 26.1 7 2026-09-18 +C14876 InChI InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/p-2/t6-/m0/s1 C7H11NO4S -2 Marvin 26.1 7 2026-09-18 +C14876 InChIKey NAYOYSKSFGMFOB-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C14877 SMILE CC([O-])=N[C@@H](CSCCn1cnc2[N-]C(=[NH2+])N=C(O)c12)C([O-])=O C12H14N6O4S -2 Marvin 26.1 7 2026-09-18 +C14877 InChI InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H5,13,15,16,17,19,20,21,22)/p-2/t7-/m0/s1 C12H14N6O4S -2 Marvin 26.1 7 2026-09-18 +C14877 InChIKey KVQJPTFVYFAUBV-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +C14878 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12 C21H36O2 0 Marvin 26.1 7 2026-09-18 +C14878 InChI InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,20-,21-/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-18 +C14878 InChIKey JGPUZUZZOULXJW-VLWKOFFBSA-N Marvin 26.1 7 2026-09-18 +C14879 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)=C1C=CC=C1 C25H36O 0 Marvin 26.1 7 2026-09-18 +C14879 InChI InChI=1S/C25H36O/c1-23-13-10-18(17-6-4-5-7-17)16-19(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h4-7,19-22,26H,8-16H2,1-3H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1 C25H36O 0 Marvin 26.1 7 2026-09-18 +C14879 InChIKey SIECXYXJFIDLDH-JNFBOQJPSA-N Marvin 26.1 7 2026-09-18 +C14880 SMILE CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccco1 C27H34O5 0 Marvin 26.1 7 2026-09-18 +C14880 InChI InChI=1S/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26?,27-/m1/s1 C27H34O5 0 Marvin 26.1 7 2026-09-18 +C14880 InChIKey PDWGBWJIJZYLQQ-IIJNRFJRSA-N Marvin 26.1 7 2026-09-18 +C14881 SMILE 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SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]34C)[C@@H]1CC[C@@H]2O C25H33NO 0 Marvin 26.1 7 2026-09-18 +C15128 InChI InChI=1S/C25H33NO/c1-24-12-11-20-17(19(24)9-10-23(24)27)8-7-15-13-22-18(14-25(15,20)2)16-5-3-4-6-21(16)26-22/h3-6,15,17,19-20,23,26-27H,7-14H2,1-2H3/t15-,17-,19-,20-,23-,24-,25-/m0/s1 C25H33NO 0 Marvin 26.1 7 2026-09-18 +C15128 InChIKey XAPHYNIJAGNNNA-YFTOQCAPSA-N Marvin 26.1 7 2026-09-18 +C15129 SMILE C[C@]12CC[C@H]3[C@@H](CCc4ccc(O)cc34)[C@@H]1CC[C@@H]2O C18H24O2 0 Marvin 26.1 7 2026-09-18 +C15129 InChI InChI=1S/C18H24O2/c1-18-9-8-13-14(16(18)6-7-17(18)20)5-3-11-2-4-12(19)10-15(11)13/h2,4,10,13-14,16-17,19-20H,3,5-9H2,1H3/t13-,14+,16-,17-,18-/m0/s1 C18H24O2 0 Marvin 26.1 7 2026-09-18 +C15129 InChIKey YEOSPIFUAAHCPK-YFUQURRKSA-N Marvin 26.1 7 2026-09-18 +C15130 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CCC(=O)C=C45)[C@H]3CC[C@]12C C21H28O3 0 Marvin 26.1 7 2026-09-18 +C15130 InChI 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CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(C)=O)[C@@H]3CC=C12 C21H31NO2 0 Marvin 26.1 7 2026-09-18 +C15133 InChI InChI=1S/C21H31NO2/c1-13(23)15-6-7-16-14-5-8-18-21(3,12-10-19(24)22(18)4)17(14)9-11-20(15,16)2/h8,14-17H,5-7,9-12H2,1-4H3/t14-,15+,16-,17-,20+,21+/m0/s1 C21H31NO2 0 Marvin 26.1 7 2026-09-18 +C15133 InChIKey HQWPPVLSHLFTDY-HGUQNLGYSA-N Marvin 26.1 7 2026-09-18 +C15134 SMILE Oc1ccc2CC(CCc2c1)C1CCC(=O)C1 C15H18O2 0 Marvin 26.1 7 2026-09-18 +C15134 InChI InChI=1S/C15H18O2/c16-14-5-3-11-7-10(1-2-12(11)8-14)13-4-6-15(17)9-13/h3,5,8,10,13,16H,1-2,4,6-7,9H2 C15H18O2 0 Marvin 26.1 7 2026-09-18 +C15134 InChIKey FHYIFXKLWBYONC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15135 SMILE CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1 C21H28O4 0 Marvin 26.1 7 2026-09-18 +C15135 InChI InChI=1S/C21H28O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18H,4-11H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1 C21H28O4 0 Marvin 26.1 7 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SMILE Oc1cccc(c1)C1CC(=O)c2ccccc2O1 C15H12O3 0 Marvin 26.1 7 2026-09-18 +C15204 InChI InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 C15H12O3 0 Marvin 26.1 7 2026-09-18 +C15204 InChIKey JVSPTYZZNUXJHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15205 SMILE CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C C16H22O4 0 Marvin 26.1 7 2026-09-18 +C15205 InChI InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +C15205 InChIKey MGWAVDBGNNKXQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15206 SMILE CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1 C17H20O2 0 Marvin 26.1 7 2026-09-18 +C15206 InChI InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3 C17H20O2 0 Marvin 26.1 7 2026-09-18 +C15206 InChIKey RKSBPFMNOJWYSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15207 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H30O11S -2 Marvin 26.1 7 2026-09-18 +C15207 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 +C15207 InChIKey XZXBPAODZJETKT-QXYWQCSFSA-L Marvin 26.1 7 2026-09-18 +C15208 SMILE CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1 C21H28O4 0 Marvin 26.1 7 2026-09-18 +C15208 InChI InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3 C21H28O4 0 Marvin 26.1 7 2026-09-18 +C15208 InChIKey MIUUNYUUEFHIHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15209 SMILE CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c1ccc(OCCOC(=O)C=C)cc1 C25H28O6 0 Marvin 26.1 7 2026-09-18 +C15209 InChI InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3 C25H28O6 0 Marvin 26.1 7 2026-09-18 +C15209 InChIKey XWUNIDGEMNBBAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15210 SMILE CCC(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-18 +C15210 InChI InChI=1S/C15H16O2/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-17H,2H2,1H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 +C15210 InChIKey YKPAABNCNAGAAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15211 SMILE CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1 C19H24O2 0 Marvin 26.1 7 2026-09-18 +C15211 InChI InChI=1S/C19H24O2/c1-3-13-19(14-4-2,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16/h5-12,20-21H,3-4,13-14H2,1-2H3 C19H24O2 0 Marvin 26.1 7 2026-09-18 +C15211 InChIKey MLDIQALUMKMHCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15212 SMILE Oc1cc(Cl)c(cc1Cl)-c1ccccc1Cl C12H7Cl3O 0 Marvin 26.1 7 2026-09-18 +C15212 InChI 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InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1 C18H22O2 0 Marvin 26.1 7 2026-09-18 +C15215 InChIKey VUQQUDLAAJRNMK-ZJPYXAASSA-N Marvin 26.1 7 2026-09-18 +C15216 SMILE COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C15216 InChI InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +C15216 InChIKey UHQGCIIQUZBJAE-QKDSSNGWSA-N Marvin 26.1 7 2026-09-18 +C15217 SMILE CCC(C(CC)c1ccc(O)cc1)c1ccc(C)cc1 C19H24O 0 Marvin 26.1 7 2026-09-18 +C15217 InChI InChI=1S/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3 C19H24O 0 Marvin 26.1 7 2026-09-18 +C15217 InChIKey AUWUNEDFGHJFBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15218 SMILE Oc1ccc(C(=O)C(=O)c2ccc([O-])cc2O)c(O)c1 C14H9O6 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InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 C26H42O4 0 Marvin 26.1 7 2026-09-18 +C15221 InChIKey HBGGXOJOCNVPFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15222 SMILE OC1=C(Oc2ccc(O)cc2C1=O)c1ccc(O)cc1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +C15222 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H C15H10O5 0 Marvin 26.1 7 2026-09-18 +C15222 InChIKey QUPHEKFURGDWME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15224 SMILE [Cl-].[SnH3+].[CH2]CCC.[CH2]CCC.[CH2]CCC C12H27ClSn 0 Marvin 26.1 7 2026-09-18 +C15224 InChI InChI=1S/3C4H9.ClH.Sn.3H/c3*1-3-4-2;;;;;/h3*1,3-4H2,2H3;1H;;;;/q;;;;+1;;;/p-1 C12H27ClSn 0 Marvin 26.1 7 2026-09-18 +C15224 InChIKey BAFNXUSQQCMQON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15226 SMILE [Cl-].[Tl+] ClTl 0 Marvin 26.1 7 2026-09-18 +C15226 InChI InChI=1S/ClH.Tl/h1H;/q;+1/p-1 ClTl 0 Marvin 26.1 7 2026-09-18 +C15226 InChIKey GBECUEIQVRDUKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15227 SMILE O.O.O.O.O.O.O.[K+].[K+].[Cr].[Cr] Cr2H2K2O7 2 Marvin 26.1 7 2026-09-18 +C15227 InChI InChI=1S/2Cr.2K.7H2O/h;;;;7*1H2/q;;2*+1;;;;;;; Cr2H2K2O7 2 Marvin 26.1 7 2026-09-18 +C15227 InChIKey WTRUCOOFZFRCMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15228 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C C20H26O3 0 Marvin 26.1 7 2026-09-18 +C15228 InChI InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 +C15228 InChIKey QAHOQNJVHDHYRN-SLHNCBLASA-N Marvin 26.1 7 2026-09-18 +C15229 SMILE [Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S C6H12N2S4Zn 0 Marvin 26.1 7 2026-09-18 +C15229 InChI InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2 C6H12N2S4Zn 0 Marvin 26.1 7 2026-09-18 +C15229 InChIKey DUBNHZYBDBBJHD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15230 SMILE CC(C)OP(=O)(OC(C)C)SCc1ccccc1 C13H21O3PS 0 Marvin 26.1 7 2026-09-18 +C15230 InChI InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 C13H21O3PS 0 Marvin 26.1 7 2026-09-18 +C15230 InChIKey FCOAHACKGGIURQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15232 SMILE [Zn++].SC([S-])=NCCN=C(S)[S-] C4H6N2S4Zn 0 Marvin 26.1 7 2026-09-18 +C15232 InChI InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2 C4H6N2S4Zn 0 Marvin 26.1 7 2026-09-18 +C15232 InChIKey AMHNZOICSMBGDH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15233 SMILE [Cl-].[Cl-].[Cd++] CdCl2 0 Marvin 26.1 7 2026-09-18 +C15233 InChI InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 CdCl2 0 Marvin 26.1 7 2026-09-18 +C15233 InChIKey YKYOUMDCQGMQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15234 SMILE [Pb++].[O-][N+]([O-])=O.[O-][N+]([O-])=O N2O6Pb 0 Marvin 26.1 7 2026-09-18 +C15234 InChI InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2 N2O6Pb 0 Marvin 26.1 7 2026-09-18 +C15234 InChIKey RLJMLMKIBZAXJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15235 SMILE [Cl-].[Cl-].[Cl-].[Sb+3] Cl3Sb 0 Marvin 26.1 7 2026-09-18 +C15235 InChI InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3 Cl3Sb 0 Marvin 26.1 7 2026-09-18 +C15235 InChIKey FAPDDOBMIUGHIN-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C15236 SMILE Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1 C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 +C15236 InChI InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 +C15236 InChIKey WRNMERBQJJGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15237 SMILE Oc1ccc2oc3ccc(Cl)cc3c2c1 C12H7ClO2 0 Marvin 26.1 7 2026-09-18 +C15237 InChI InChI=1S/C12H7ClO2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,14H C12H7ClO2 0 Marvin 26.1 7 2026-09-18 +C15237 InChIKey AQUURYCVTGVYBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15238 SMILE Oc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1 C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 +C15238 InChI InChI=1S/C12H5Cl3O2/c13-8-2-1-6-7-3-5(16)4-9(14)11(7)17-12(6)10(8)15/h1-4,16H C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 +C15238 InChIKey YLPGDDLRALHEGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15239 SMILE Oc1ccc2oc3c(Cl)c(Cl)ccc3c2c1 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15239 InChI InChI=1S/C12H6Cl2O2/c13-9-3-2-7-8-5-6(15)1-4-10(8)16-12(7)11(9)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15239 InChIKey QEQWUOYIDHZUEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15240 SMILE Oc1cccc2c3ccc(Cl)c(Cl)c3oc12 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15240 InChI InChI=1S/C12H6Cl2O2/c13-8-5-4-7-6-2-1-3-9(15)11(6)16-12(7)10(8)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15240 InChIKey DJNLKKVISQXLCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15241 SMILE Oc1ccc2oc3cc(Cl)ccc3c2c1 C12H7ClO2 0 Marvin 26.1 7 2026-09-18 +C15241 InChI InChI=1S/C12H7ClO2/c13-7-1-3-9-10-6-8(14)2-4-11(10)15-12(9)5-7/h1-6,14H C12H7ClO2 0 Marvin 26.1 7 2026-09-18 +C15241 InChIKey ZLLZJWZFKKBNDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15242 SMILE Oc1ccc2oc3cc(O)c(Cl)cc3c2c1 C12H7ClO3 0 Marvin 26.1 7 2026-09-18 +C15242 InChI InChI=1S/C12H7ClO3/c13-9-4-8-7-3-6(14)1-2-11(7)16-12(8)5-10(9)15/h1-5,14-15H C12H7ClO3 0 Marvin 26.1 7 2026-09-18 +C15242 InChIKey IRPYRTZTPXYMQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15243 SMILE Oc1cc2oc3ccc(Cl)cc3c2cc1Cl C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15243 InChI InChI=1S/C12H6Cl2O2/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15243 InChIKey JJGRAQAFEHZQKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15244 SMILE [O-]c1c(Cl)cc2c(oc3cc(Cl)c(Cl)c(Cl)c23)c1Cl C12H2Cl5O2 -1 Marvin 26.1 7 2026-09-18 +C15244 InChI InChI=1S/C12H3Cl5O2/c13-4-2-6-7(9(16)8(4)15)3-1-5(14)11(18)10(17)12(3)19-6/h1-2,18H/p-1 C12H2Cl5O2 -1 Marvin 26.1 7 2026-09-18 +C15244 InChIKey DLGPRCXDKCFDCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15245 SMILE Oc1ccc2c(c1)oc1c(Cl)c(Cl)ccc21 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15245 InChI InChI=1S/C12H6Cl2O2/c13-9-4-3-8-7-2-1-6(15)5-10(7)16-12(8)11(9)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15245 InChIKey KDDOMWMUWCVKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15246 SMILE Oc1cccc2oc3c(Cl)c(Cl)ccc3c12 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15246 InChI InChI=1S/C12H6Cl2O2/c13-7-5-4-6-10-8(15)2-1-3-9(10)16-12(6)11(7)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15246 InChIKey AXMITDHZDYKPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15247 SMILE Oc1ccc(Cl)c2oc3ccc(Cl)cc3c12 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15247 InChI InChI=1S/C12H6Cl2O2/c13-6-1-4-10-7(5-6)11-9(15)3-2-8(14)12(11)16-10/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C15247 InChIKey OWUKZTGSLORTKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15248 SMILE [O-]c1c(Cl)cc(cc1Cl)-c1cc(Cl)ccc1Cl C12H5Cl4O -1 Marvin 26.1 7 2026-09-18 +C15248 InChI InChI=1S/C12H6Cl4O/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5,17H/p-1 C12H5Cl4O -1 Marvin 26.1 7 2026-09-18 +C15248 InChIKey XKKCINSXSUTMIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15249 SMILE CC1(CC1(C)C([O-])=[NH+]c1cc(Cl)cc(Cl)c1)C([O-])=O C13H12Cl2NO3 -1 Marvin 26.1 7 2026-09-18 +C15249 InChI InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)/p-1 C13H12Cl2NO3 -1 Marvin 26.1 7 2026-09-18 +C15249 InChIKey KIHJEJVWUXTXPZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15250 SMILE CN(O)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C8H8Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C15250 InChI InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13) C8H8Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C15250 InChIKey VRPNGDJYUJPTQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15251 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=NCC[C@]4(C)[C@H]3CC[C@]12C C27H45NO 0 Marvin 26.1 7 2026-09-18 +C15251 InChI InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 C27H45NO 0 Marvin 26.1 7 2026-09-18 +C15251 InChIKey FKEMOURCBNXSDQ-HZPUXBNGSA-N Marvin 26.1 7 2026-09-18 +C15252 SMILE C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O C20H32O2 0 Marvin 26.1 7 2026-09-18 +C15252 InChI InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +C15252 InChIKey XHGXHTGXZKYMDE-VDBAHQDGSA-N Marvin 26.1 7 2026-09-18 +C15253 SMILE CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H31FO3 0 Marvin 26.1 7 2026-09-18 +C15253 InChI InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-18 +C15253 InChIKey AFBZBYQKIMBONK-RNXAVOFCSA-N Marvin 26.1 7 2026-09-18 +C15254 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C21H28O3 0 Marvin 26.1 7 2026-09-18 +C15254 InChI InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 +C15254 InChIKey GVKVGOGUDSJCLX-YQPXSLGVSA-N Marvin 26.1 7 2026-09-18 +C15255 SMILE Cc1cc(O)cc2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c12 C19H24O2 0 Marvin 26.1 7 2026-09-18 +C15255 InChI InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-17,20-21H,5-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1 C19H24O2 0 Marvin 26.1 7 2026-09-18 +C15255 InChIKey WCHXTGUTQVBYIP-QSUVVDIXSA-N Marvin 26.1 7 2026-09-18 +C15256 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H31FO6 0 Marvin 26.1 7 2026-09-18 +C15256 InChI InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1 C23H31FO6 0 Marvin 26.1 7 2026-09-18 +C15256 InChIKey IXQXTLBVUAXXNT-APRQOCPKSA-N Marvin 26.1 7 2026-09-18 +C15257 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 +C15257 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 +C15257 InChIKey BAZGVDKAIHZPOH-ZBRFXRBCSA-N Marvin 26.1 7 2026-09-18 +C15258 SMILE C[C@@H]1C[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +C15258 InChI InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +C15258 InChIKey KJERLNHLVKUCEM-VMBOHXENSA-N Marvin 26.1 7 2026-09-18 +C15259 SMILE C[C@@H]1C[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O C20H30O2 0 Marvin 26.1 7 2026-09-18 +C15259 InChI InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +C15259 InChIKey JQIGNJUHWXILBM-OHLKBTDQSA-N Marvin 26.1 7 2026-09-18 +C15260 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 +C15260 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C15260 InChIKey ZQTJQOPWOKKYDC-XWOJZHJZSA-N Marvin 26.1 7 2026-09-18 +C15261 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2 C18H24O2 0 Marvin 26.1 7 2026-09-18 +C15261 InChI InChI=1S/C18H24O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,13,15-17,19-20H,2,4,6-7,9-10H2,1H3/t13-,15+,16+,17-,18+/m0/s1 C18H24O2 0 Marvin 26.1 7 2026-09-18 +C15261 InChIKey DVMAUGGKVWJBDV-IREHDKGXSA-N Marvin 26.1 7 2026-09-18 +C15262 SMILE COc1ccc2[C@H]3CC[C@]4(C)C[C@@H](C)C[C@H]4[C@@H]3CCc2c1 C20H28O 0 Marvin 26.1 7 2026-09-18 +C15262 InChI InChI=1S/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-18 +C15262 InChIKey SJXGJPUURFDYMO-WWYBLAPGSA-N Marvin 26.1 7 2026-09-18 +C15263 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C C20H28O2 0 Marvin 26.1 7 2026-09-18 +C15263 InChI InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +C15263 InChIKey CQNNLXQECGKHEH-APNJTCTJSA-N Marvin 26.1 7 2026-09-18 +C15264 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +C15264 InChI InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +C15264 InChIKey QRRJQHVSHGOFLL-MQWPULPWSA-N Marvin 26.1 7 2026-09-18 +C15265 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O C22H32O2 0 Marvin 26.1 7 2026-09-18 +C15265 InChI InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1 C22H32O2 0 Marvin 26.1 7 2026-09-18 +C15265 InChIKey JYYRDDFNMDZIIP-HQJDTPGISA-N Marvin 26.1 7 2026-09-18 +C15266 SMILE CCC(=O)O[C@H]1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C23H34O3 0 Marvin 26.1 7 2026-09-18 +C15266 InChI InChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,22-,23-/m0/s1 C23H34O3 0 Marvin 26.1 7 2026-09-18 +C15266 InChIKey VBXGBFDLNSIXQO-WAUHAFJUSA-N Marvin 26.1 7 2026-09-18 +C15267 SMILE COC(=O)\C=C1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C22H28O4 0 Marvin 26.1 7 2026-09-18 +C15267 InChI InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1 C22H28O4 0 Marvin 26.1 7 2026-09-18 +C15267 InChIKey MVLYYRYIEZOWIZ-FLMHVLNXSA-N Marvin 26.1 7 2026-09-18 +C15268 SMILE [O-][N+](=O)c1ccc(cc1)[C@@H]1O[C@H]1c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C15268 InChI InChI=1S/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14-/m0/s1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +C15268 InChIKey YUZKNYLREGXARL-KBPBESRZSA-N Marvin 26.1 7 2026-09-18 +C15269 SMILE C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(C)=O)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O C24H33FO6 0 Marvin 26.1 7 2026-09-18 +C15269 InChI InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21+,22+,23+,24+/m1/s1 C24H33FO6 0 Marvin 26.1 7 2026-09-18 +C15269 InChIKey OGDQCSZNJSAJKD-IJUIUGIXSA-N Marvin 26.1 7 2026-09-18 +C15270 SMILE [Cl-].CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1 C11H16Cl2N5 1 Marvin 26.1 7 2026-09-18 +C15270 InChI InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H/p+1 C11H16Cl2N5 1 Marvin 26.1 7 2026-09-18 +C15270 InChIKey MOUAPRKJJUXEIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C15271 SMILE C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC(=O)[C@]23F)=CC1=O C22H29FO3 0 Marvin 26.1 7 2026-09-18 +C15271 InChI InChI=1S/C22H29FO3/c1-12-10-21(4)14(9-18(12)25)5-6-17-16-8-7-15(13(2)24)20(16,3)11-19(26)22(17,21)23/h9,12,15-17H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,20-,21+,22+/m1/s1 C22H29FO3 0 Marvin 26.1 7 2026-09-18 +C15271 InChIKey CCIHHCZWSDAQGO-ROXMKHFISA-N Marvin 26.1 7 2026-09-18 +C15272 SMILE CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)[C@H](C[C@H]23)OC(C)=O)C1 C25H38O5 0 Marvin 26.1 7 2026-09-18 +C15272 InChI InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 C25H38O5 0 Marvin 26.1 7 2026-09-18 +C15272 InChIKey VYZPGMGWYUEREY-LCLDLZHKSA-N Marvin 26.1 7 2026-09-18 +C15273 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C C22H32O3 0 Marvin 26.1 7 2026-09-18 +C15273 InChI InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,14,16-19H,4-8,10,12-13H2,1-3H3/t14-,16-,17-,18-,19-,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-18 +C15273 InChIKey YGMDGLJSAVHRSV-GRPBBMKTSA-N Marvin 26.1 7 2026-09-18 +C15274 SMILE CC1(C)CC[C@@]23CO[C@H]1[C@@H]2C1CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]2(C)[C@]1(C)CC3 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C15274 InChI InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C15274 InChIKey BZNIIOGSANMIET-XJUMQWHQSA-N Marvin 26.1 7 2026-09-18 +C15275 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 C24H34O6 0 Marvin 26.1 7 2026-09-18 +C15275 InChI InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C24H34O6 0 Marvin 26.1 7 2026-09-18 +C15275 InChIKey ZWEFPCOQVDIOJD-LFYFAGGJSA-N Marvin 26.1 7 2026-09-18 +C15276 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](F)C[C@]34C)[C@@H]1CC[C@@H]2O C19H27FO2 0 Marvin 26.1 7 2026-09-18 +C15276 InChI InChI=1S/C19H27FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h9,12-15,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1 C19H27FO2 0 Marvin 26.1 7 2026-09-18 +C15276 InChIKey QRNFMYYNRYGOQD-JIEICEMKSA-N Marvin 26.1 7 2026-09-18 +C15277 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C C20H26O2 0 Marvin 26.1 7 2026-09-18 +C15277 InChI InChI=1S/C20H26O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19+,20-/m1/s1 C20H26O2 0 Marvin 26.1 7 2026-09-18 +C15277 InChIKey HREDZMAPXFYEQW-LTFPLMDUSA-N Marvin 26.1 7 2026-09-18 +C15278 SMILE CC(C)C(c1ccc(O)cc1)c1ccc(O)cc1 C16H18O2 0 Marvin 26.1 7 2026-09-18 +C15278 InChI InChI=1S/C16H18O2/c1-11(2)16(12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-11,16-18H,1-2H3 C16H18O2 0 Marvin 26.1 7 2026-09-18 +C15278 InChIKey ZGZVGZCIFZBNCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15279 SMILE [NH2+]=C1[N-]c2[nH]cnc2C(SCc2ccccc2)=N1 C12H11N5S 0 Marvin 26.1 7 2026-09-18 +C15279 InChI InChI=1S/C12H10N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2-,13,14,15,16,17)/q-1/p+1 C12H11N5S 0 Marvin 26.1 7 2026-09-18 +C15279 InChIKey KQNJFVGKKDWVFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C15280 SMILE C[C@H]1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 C25H36O4 0 Marvin 26.1 7 2026-09-18 +C15280 InChI InChI=1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-18 +C15280 InChIKey YWMWIAVBBQGFEY-MTJPYDJLSA-N Marvin 26.1 7 2026-09-18 +C15281 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[N+]([O-])=O C19H31NO2 0 Marvin 26.1 7 2026-09-18 +C15281 InChI InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H31NO2 0 Marvin 26.1 7 2026-09-18 +C15281 InChIKey NEHHFSVRZKWSKW-KYQPOWKGSA-N Marvin 26.1 7 2026-09-18 +C15282 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C C20H28O3 0 Marvin 26.1 7 2026-09-18 +C15282 InChI InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h16-19H,3-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +C15282 InChIKey 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Marvin 26.1 7 2026-09-18 +C15285 InChI InChI=1S/C20H34O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C20H34O3 0 Marvin 26.1 7 2026-09-18 +C15285 InChIKey DKUUGJBEWAAWFQ-GABTWMSCSA-N Marvin 26.1 7 2026-09-18 +C15286 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +C15286 InChI InChI=1S/C19H28O3/c1-17-8-6-13-11(12(17)3-4-15(17)21)5-10-19-16(22-19)14(20)7-9-18(13,19)2/h11-13,15-16,21H,3-10H2,1-2H3/t11-,12-,13-,15-,16-,17-,18+,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C15286 InChIKey FNRMBSNOUHBOND-CTPLVLMWSA-N Marvin 26.1 7 2026-09-18 +C15287 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C20H28O3 0 Marvin 26.1 7 2026-09-18 +C15287 InChI 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C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C20H31FO3 0 Marvin 26.1 7 2026-09-18 +C15338 InChI InChI=1S/C20H31FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1 C20H31FO3 0 Marvin 26.1 7 2026-09-18 +C15338 InChIKey OFGHFEJLUUXXNZ-XNMNPEGYSA-N Marvin 26.1 7 2026-09-18 +C15339 SMILE C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O C21H32O2 0 Marvin 26.1 7 2026-09-18 +C15339 InChI InChI=1S/C21H32O2/c1-13-12-19(2)14(11-18(13)22)5-6-15-16(19)7-9-20(3)17(15)8-10-21(20,4)23/h11,13,15-17,23H,5-10,12H2,1-4H3/t13-,15-,16+,17+,19+,20+,21+/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +C15339 InChIKey QLPXACPMYLBLST-BRRPRDELSA-N Marvin 26.1 7 2026-09-18 +C15340 SMILE COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)=C(F)F)[C@@H]3CCc2c1 C21H25F3O2 0 Marvin 26.1 7 2026-09-18 +C15340 InChI 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InChI=1S/C24H38O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-22,25H,3-5,7-15H2,1-2H3/t17-,18-,19-,20-,21-,22?,23-,24-/m0/s1 C24H38O3 0 Marvin 26.1 7 2026-09-18 +C15345 InChIKey OEECLXWCHUIMAU-QDWRAYMQSA-N Marvin 26.1 7 2026-09-18 +C15346 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O C23H36O4 0 Marvin 26.1 7 2026-09-18 +C15346 InChI InChI=1S/C23H36O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1 C23H36O4 0 Marvin 26.1 7 2026-09-18 +C15346 InChIKey BQIBBYLXJDSLIR-FTQGCKHGSA-N Marvin 26.1 7 2026-09-18 +C15347 SMILE CC(C)Sc1ncnc2[nH]cnc12 C8H10N4S 0 Marvin 26.1 7 2026-09-18 +C15347 InChI InChI=1S/C8H10N4S/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12) C8H10N4S 0 Marvin 26.1 7 2026-09-18 +C15347 InChIKey AKRVBASKTIDYRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15348 SMILE C=CCSc1ncnc2[nH]cnc12 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InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +C15353 InChIKey BRQAXEKVGOTNJM-HLXURNFRSA-N Marvin 26.1 7 2026-09-18 +C15354 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C20H30O3 0 Marvin 26.1 7 2026-09-18 +C15354 InChI InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14-,15-,17+,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-18 +C15354 InChIKey SLGYIGUMKJYZLP-ZBXKYCABSA-N Marvin 26.1 7 2026-09-18 +C15355 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C15355 InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18-,19-,20+,21-/m1/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C15355 InChIKey XHCCPSKYYJBSAA-JMQWGRHHSA-N Marvin 26.1 7 2026-09-18 +C15356 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[NH3+] C19H34NO 1 Marvin 26.1 7 2026-09-18 +C15356 InChI InChI=1S/C19H33NO/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20)19(14,2)11-15(21)17(13)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1 C19H34NO 1 Marvin 26.1 7 2026-09-18 +C15356 InChIKey OMKYOYBEVIPBMI-YISWTCPOSA-O Marvin 26.1 7 2026-09-18 +C15357 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)[C@@]1(C)CCC=CC1=CC3=O C27H42O 0 Marvin 26.1 7 2026-09-18 +C15357 InChI InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25?,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 +C15357 InChIKey TTXJJFWWNDJDNR-IUVLWAHFSA-N Marvin 26.1 7 2026-09-18 +C15358 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C20H29ClO2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C15386 InChIKey WBVXIQWOMMQAAX-DZBHQSCQSA-N Marvin 26.1 7 2026-09-18 +C15387 SMILE C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 C19H21FO4 0 Marvin 26.1 7 2026-09-18 +C15387 InChI InChI=1S/C19H21FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-14H,3-6,10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1 C19H21FO4 0 Marvin 26.1 7 2026-09-18 +C15387 InChIKey YIGCZRBQSHBYRL-ZENYQMPMSA-N Marvin 26.1 7 2026-09-18 +C15388 SMILE COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C=C)[C@@H]3CCc2c1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +C15388 InChI InChI=1S/C21H28O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h4,6,8,13,17-19,22H,1,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +C15388 InChIKey BFJGDRRSEQORFA-MJCUULBUSA-N 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InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1 C21H34O3 0 Marvin 26.1 7 2026-09-18 +C15391 InChIKey QIVOTMOKECOCJC-OCBUSJJZSA-N Marvin 26.1 7 2026-09-18 +C15392 SMILE ClC(Cl)C(c1ccccc1)c1ccc(Cl)cc1 C14H11Cl3 0 Marvin 26.1 7 2026-09-18 +C15392 InChI InChI=1S/C14H11Cl3/c15-12-8-6-11(7-9-12)13(14(16)17)10-4-2-1-3-5-10/h1-9,13-14H C14H11Cl3 0 Marvin 26.1 7 2026-09-18 +C15392 InChIKey WGVZTXVTROOVLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15393 SMILE OC(c1ccccc1)c1ccccc1Cl C13H11ClO 0 Marvin 26.1 7 2026-09-18 +C15393 InChI InChI=1S/C13H11ClO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13,15H C13H11ClO 0 Marvin 26.1 7 2026-09-18 +C15393 InChIKey JGDRELLAZGINQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15394 SMILE [O-]C(=[NH+]c1ccc2OC(=O)c3ccccc3-c2c1)C(F)(F)F C15H8F3NO3 0 Marvin 26.1 7 2026-09-18 +C15394 InChI InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(20)22-12/h1-7H,(H,19,21) C15H8F3NO3 0 Marvin 26.1 7 2026-09-18 +C15394 InChIKey XUKKGDUMWVJYEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15395 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@H]2CCC1=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +C15395 InChI InChI=1S/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +C15395 InChIKey LKABUQNJWMHBKS-FIAUESIKSA-N Marvin 26.1 7 2026-09-18 +C15396 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H29ClO 0 Marvin 26.1 7 2026-09-18 +C15396 InChI InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H29ClO 0 Marvin 26.1 7 2026-09-18 +C15396 InChIKey HYYXUOULPYGCRM-LOVVWNRFSA-N Marvin 26.1 7 2026-09-18 +C15397 SMILE ClC(=C)CSc1ncnc2[nH]cnc12 C8H7ClN4S 0 Marvin 26.1 7 2026-09-18 +C15397 InChI InChI=1S/C8H7ClN4S/c1-5(9)2-14-8-6-7(11-3-10-6)12-4-13-8/h3-4H,1-2H2,(H,10,11,12,13) C8H7ClN4S 0 Marvin 26.1 7 2026-09-18 +C15397 InChIKey DHCQTENXTQSPQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15398 SMILE CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC C24H46O2 0 Marvin 26.1 7 2026-09-18 +C15398 InChI InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3 C24H46O2 0 Marvin 26.1 7 2026-09-18 +C15398 InChIKey SVJREAUWQPERAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15399 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C20H34O2 0 Marvin 26.1 7 2026-09-18 +C15399 InChI InChI=1S/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +C15399 InChIKey XAECMTJMUAHJFL-BIQOYULWSA-N Marvin 26.1 7 2026-09-18 +C15400 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C C20H29ClO3 0 Marvin 26.1 7 2026-09-18 +C15400 InChI InChI=1S/C20H29ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C20H29ClO3 0 Marvin 26.1 7 2026-09-18 +C15400 InChIKey VRTQRHLAZBBCKG-RBZZARIASA-N Marvin 26.1 7 2026-09-18 +C15401 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O C21H32O3 0 Marvin 26.1 7 2026-09-18 +C15401 InChI InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C15401 InChIKey WGWIOQHCYQKREK-HWNNUFKUSA-N Marvin 26.1 7 2026-09-18 +C15402 SMILE C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C15402 InChI InChI=1S/C21H30O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h5,8,12-13,16-18,23H,6-7,9-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +C15402 InChIKey XPQMZKUPBXMJTQ-VLOLGRDOSA-N Marvin 26.1 7 2026-09-18 +C15403 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C21H34O4 0 Marvin 26.1 7 2026-09-18 +C15403 InChI InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1 C21H34O4 0 Marvin 26.1 7 2026-09-18 +C15403 InChIKey VHYUGQIWISVBRT-SUTVCERISA-N Marvin 26.1 7 2026-09-18 +C15404 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC(=O)[C@H]23)C1 C23H34O5 0 Marvin 26.1 7 2026-09-18 +C15404 InChI InChI=1S/C23H34O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)20(17)19(26)12-22(18,23)4/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 +C15404 InChIKey RSBZZVJLNTXCGU-FEQOUAIHSA-N Marvin 26.1 7 2026-09-18 +C15405 SMILE COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C15405 InChI InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C15405 InChIKey WGYHVQYXJNPQAA-WPWXJNKXSA-N Marvin 26.1 7 2026-09-18 +C15406 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +C15406 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C15406 InChIKey NYLSQMMWVJMFFO-XNTXBEAUSA-N Marvin 26.1 7 2026-09-18 +C15407 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@]12C C20H27ClO3 0 Marvin 26.1 7 2026-09-18 +C15407 InChI InChI=1S/C20H27ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C20H27ClO3 0 Marvin 26.1 7 2026-09-18 +C15407 InChIKey XRYZUTZZFFLDKN-MWTXUKJESA-N Marvin 26.1 7 2026-09-18 +C15408 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C C22H31FO3 0 Marvin 26.1 7 2026-09-18 +C15408 InChI InChI=1S/C22H31FO3/c1-4-20(25)26-19-8-7-15-14-6-5-13-11-18(24)17(23)12-22(13,3)16(14)9-10-21(15,19)2/h11,14-17,19H,4-10,12H2,1-3H3/t14-,15-,16-,17+,19-,21-,22-/m0/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-18 +C15408 InChIKey DKDMFHJMQAAUII-UNIYACPOSA-N Marvin 26.1 7 2026-09-18 +C15409 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +C15409 InChI InChI=1S/C21H30O3/c1-4-19(23)24-18-8-7-16-15-6-5-13-11-14(22)12-21(13,3)17(15)9-10-20(16,18)2/h11,15-18H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C15409 InChIKey MXTKBLVVTKERGO-ZKHIMWLXSA-N Marvin 26.1 7 2026-09-18 +C15410 SMILE CC(c1ccc(Cl)cc1)c1ccccc1Cl C14H12Cl2 0 Marvin 26.1 7 2026-09-18 +C15410 InChI InChI=1S/C14H12Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3 C14H12Cl2 0 Marvin 26.1 7 2026-09-18 +C15410 InChIKey MVWVMBLDBKTOJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15411 SMILE [Cl-].[NH3+]C(C(Cl)c1ccccc1)c1ccccc1 C14H15Cl2N 0 Marvin 26.1 7 2026-09-18 +C15411 InChI InChI=1S/C14H14ClN.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13-14H,16H2;1H C14H15Cl2N 0 Marvin 26.1 7 2026-09-18 +C15411 InChIKey GVKJUMBEYUTLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15412 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O C20H30O2 0 Marvin 26.1 7 2026-09-18 +C15412 InChI InChI=1S/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +C15412 InChIKey RSOKUNXLBOCFIH-INAMJSSCSA-N Marvin 26.1 7 2026-09-18 +C15413 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H34O2 0 Marvin 26.1 7 2026-09-18 +C15413 InChI InChI=1S/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1 C22H34O2 0 Marvin 26.1 7 2026-09-18 +C15413 InChIKey WSGNVOUHNLZNHQ-OFUYBIASSA-N Marvin 26.1 7 2026-09-18 +C15414 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H29FO3 0 Marvin 26.1 7 2026-09-18 +C15414 InChI InChI=1S/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15-,16-,18-,19-,20+,21-/m0/s1 C21H29FO3 0 Marvin 26.1 7 2026-09-18 +C15414 InChIKey WPNUMSNCHRJGOV-CWFJNAJYSA-N Marvin 26.1 7 2026-09-18 +C15415 SMILE [S-]c1nnnn1-c1ccccc1 C7H5N4S -1 Marvin 26.1 7 2026-09-18 +C15415 InChI InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)/p-1 C7H5N4S -1 Marvin 26.1 7 2026-09-18 +C15415 InChIKey GGZHVNZHFYCSEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15416 SMILE C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +C15416 InChI InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C15416 InChIKey SOQWQZZNPGBTQR-YDOJUKJESA-N Marvin 26.1 7 2026-09-18 +C15417 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1 C23H36O3 0 Marvin 26.1 7 2026-09-18 +C15417 InChI InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C23H36O3 0 Marvin 26.1 7 2026-09-18 +C15417 InChIKey GFHOQCXDABGYAL-POBGKJHXSA-N Marvin 26.1 7 2026-09-18 +C15418 SMILE CC(NC(=O)C(=O)NN)c1ccccc1 C10H13N3O2 0 Marvin 26.1 7 2026-09-18 +C15418 InChI InChI=1S/C10H13N3O2/c1-7(8-5-3-2-4-6-8)12-9(14)10(15)13-11/h2-7H,11H2,1H3,(H,12,14)(H,13,15) C10H13N3O2 0 Marvin 26.1 7 2026-09-18 +C15418 InChIKey UQXPGBTUPFWHEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15419 SMILE [O-]C(=O)[C@@H]1C[C@H]1c1ccccc1 C10H9O2 -1 Marvin 26.1 7 2026-09-18 +C15419 InChI InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/p-1/t8-,9+/m0/s1 C10H9O2 -1 Marvin 26.1 7 2026-09-18 +C15419 InChIKey AHDDRJBFJBDEPW-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 +C15420 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C C21H32O 0 Marvin 26.1 7 2026-09-18 +C15420 InChI InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O 0 Marvin 26.1 7 2026-09-18 +C15420 InChIKey PERPPAKFLWZECF-QYYVTAPASA-N Marvin 26.1 7 2026-09-18 +C15421 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C C22H34O2 0 Marvin 26.1 7 2026-09-18 +C15421 InChI InChI=1S/C22H34O2/c1-14-5-6-16-7-8-17-18-9-10-20(24-15(2)23)21(18,3)12-11-19(17)22(16,4)13-14/h5,16-20H,6-13H2,1-4H3/t16-,17+,18+,19+,20+,21+,22+/m1/s1 C22H34O2 0 Marvin 26.1 7 2026-09-18 +C15421 InChIKey BNUOBHYLRSENSB-BHXFFAOXSA-N Marvin 26.1 7 2026-09-18 +C15422 SMILE C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC5CCCCO5)[C@@]4(C)CC[C@H]23)CC1=O C25H40O3 0 Marvin 26.1 7 2026-09-18 +C15422 InChI InChI=1S/C25H40O3/c1-16-15-25(3)17(14-21(16)26)7-8-18-19-9-10-22(24(19,2)12-11-20(18)25)28-23-6-4-5-13-27-23/h16-20,22-23H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,22+,23?,24+,25+/m1/s1 C25H40O3 0 Marvin 26.1 7 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C25H33O6 -1 Marvin 26.1 7 2026-09-18 +C15425 InChI InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/p-1/t17-,18-,19-,20+,24-,25-/m0/s1 C25H33O6 -1 Marvin 26.1 7 2026-09-18 +C15425 InChIKey CYWICJWKZPXJSA-PQWRYPMOSA-M Marvin 26.1 7 2026-09-18 +C15426 SMILE [I-].[I-].[Hg+].[Hg+].CC1COC([CH2+])CO1 C6H11Hg2I2O2 1 Marvin 26.1 7 2026-09-18 +C15426 InChI InChI=1S/C6H11O2.2Hg.2HI/c1-5-3-8-6(2)4-7-5;;;;/h5-6H,1,3-4H2,2H3;;;2*1H/q3*+1;;/p-2 C6H11Hg2I2O2 1 Marvin 26.1 7 2026-09-18 +C15426 InChIKey VUPJSMXVQHZTTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15427 SMILE [NH3+]C(C(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H14Cl2NO 1 Marvin 26.1 7 2026-09-18 +C15427 InChI InChI=1S/C14H13Cl2NO/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,18H,17H2/p+1 C14H14Cl2NO 1 Marvin 26.1 7 2026-09-18 +C15427 InChIKey ILMMSBJXXQIEEM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C15428 SMILE C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C48H78O19 0 Marvin 26.1 7 2026-09-18 +C15428 InChI InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 C48H78O19 0 Marvin 26.1 7 2026-09-18 +C15428 InChIKey WYQVAPGDARQUBT-FGWHUCSPSA-N Marvin 26.1 7 2026-09-18 +C15429 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H31O8 -1 Marvin 26.1 7 2026-09-18 +C15429 InChI InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,22+,23-,24-,25-/m0/s1 C25H31O8 -1 Marvin 26.1 7 2026-09-18 +C15429 InChIKey WVSVAJGDZIWYBX-WFLBVZAHSA-M Marvin 26.1 7 2026-09-18 +C15430 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC\C2=N/OCC([O-])=O C20H24NO4 -1 Marvin 26.1 7 2026-09-18 +C15430 InChI InChI=1S/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/p-1/b21-18+/t15-,16-,17+,20+/m1/s1 C20H24NO4 -1 Marvin 26.1 7 2026-09-18 +C15430 InChIKey UZKYYNQEKCAXLJ-YBFXVWRFSA-M Marvin 26.1 7 2026-09-18 +C15431 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@]2(O)C#C C21H32O 0 Marvin 26.1 7 2026-09-18 +C15431 InChI InChI=1S/C21H32O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h1,15-18,22H,5-14H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1 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InChI=1S/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-18 +C15434 InChIKey RYEZPKROXBMJEA-ZNNJTFIOSA-N Marvin 26.1 7 2026-09-18 +C15435 SMILE O.[Sn].[Sn].[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1 C60H78OSn2 0 Marvin 26.1 7 2026-09-18 +C15435 InChI InChI=1S/6C10H13.H2O.2Sn.4H/c6*1-10(2,3)9-7-5-4-6-8-9;;;;;;;/h6*4-8H,1H2,2-3H3;1H2;;;;;; C60H78OSn2 0 Marvin 26.1 7 2026-09-18 +C15435 InChIKey RZWDMJNLDRCXRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15436 SMILE [Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC C22H48ClN 0 Marvin 26.1 7 2026-09-18 +C15436 InChI InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1 C22H48ClN 0 Marvin 26.1 7 2026-09-18 +C15436 InChIKey RUPBZQFQVRMKDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15437 SMILE C1C(CC(CC1c1ccccc1)c1ccccc1)c1ccccc1 C24H24 0 Marvin 26.1 7 2026-09-18 +C15437 InChI InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2 C24H24 0 Marvin 26.1 7 2026-09-18 +C15437 InChIKey YVPJVAWPIRGOJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15438 SMILE CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC C20H30O6 0 Marvin 26.1 7 2026-09-18 +C15438 InChI InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 C20H30O6 0 Marvin 26.1 7 2026-09-18 +C15438 InChIKey CMCJNODIWQEOAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15439 SMILE CC(=C)C(=O)OCCOP([O-])(=O)Oc1ccccc1 C12H14O6P -1 Marvin 26.1 7 2026-09-18 +C15439 InChI InChI=1S/C12H15O6P/c1-10(2)12(13)16-8-9-17-19(14,15)18-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)/p-1 C12H14O6P -1 Marvin 26.1 7 2026-09-18 +C15439 InChIKey LYRWNAXKUQELGU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15440 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)c4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C C24H30O6 0 Marvin 26.1 7 2026-09-18 +C15440 InChI InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22-,23+,24+/m1/s1 C24H30O6 0 Marvin 26.1 7 2026-09-18 +C15440 InChIKey LMXGPAGGDXVARU-LSLXWZMWSA-N Marvin 26.1 7 2026-09-18 +C15441 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H76O2 0 Marvin 26.1 7 2026-09-18 +C15441 InChI InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H76O2 0 Marvin 26.1 7 2026-09-18 +C15441 InChIKey NAACPBBQTFFYQB-LJAITQKLSA-N Marvin 26.1 7 2026-09-18 +C15442 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C15442 InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +C15442 InChIKey CVCDJRPXEWJAAY-DSEYRMEUSA-N Marvin 26.1 7 2026-09-18 +C15443 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C21H28O3 0 Marvin 26.1 7 2026-09-18 +C15443 InChI InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 +C15443 InChIKey GVKVGOGUDSJCLX-OFELHODLSA-N Marvin 26.1 7 2026-09-18 +C15444 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C20H31FO3 0 Marvin 26.1 7 2026-09-18 +C15444 InChI 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InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +C15484 InChIKey AURFZBICLPNKBZ-FZCSVUEKSA-N Marvin 26.1 7 2026-09-18 +C15485 SMILE O[C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 +C15485 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9-/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 +C15485 InChIKey CUZKLRTTYZOCSD-CIUDSAMLSA-L Marvin 26.1 7 2026-09-18 +C15486 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 +C15486 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 +C15486 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +C15487 SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +C15488 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-18 +C15488 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-18 +C15488 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15489 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +C15489 InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +C15489 InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +C15492 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 +C15492 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H32O 0 Marvin 26.1 7 2026-09-18 +C15492 InChIKey OVBOQVAIYMSUDT-HRYGCDPOSA-N Marvin 26.1 7 2026-09-18 +C15493 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +C15493 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 +C15493 InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-M Marvin 26.1 7 2026-09-18 +C15494 SMILE CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 0 Marvin 26.1 7 2026-09-18 +C15494 InChI InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C19H30O4 0 Marvin 26.1 7 2026-09-18 +C15494 InChIKey VMEGFMNVSYVVOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15495 SMILE CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O C19H32O4 0 Marvin 26.1 7 2026-09-18 +C15495 InChI InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C19H32O4 0 Marvin 26.1 7 2026-09-18 +C15495 InChIKey FZPHMACGWIAGFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15496 SMILE [*]SS[*] S2 0 Marvin 26.1 7 2026-09-18 +C15497 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCC(=C1)C([O-])=N C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 +C15497 InChI InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/p-1/t7-,8-,9-,11-/m1/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 +C15497 InChIKey MAKBMGXNXXXBFE-TURQNECASA-M Marvin 26.1 7 2026-09-18 +C15498 SMILE OO[*] HO2 0 Marvin 26.1 7 2026-09-18 +C15499 SMILE CC(=O)CC(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-18 +C15499 InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 +C15499 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15500 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +C15500 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +C15500 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 +C15501 SMILE O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 +C15501 InChI InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 +C15501 InChIKey QPIOQLJXMZWNFJ-LJASKYJCSA-L Marvin 26.1 7 2026-09-18 +C15502 SMILE O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +C15502 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +C15502 InChIKey UQYFTKWTXJZWBK-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 +C15503 SMILE ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO5 -1 Marvin 26.1 7 2026-09-18 +C15503 InChI InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-18 +C15503 InChIKey QPHSFUGCBGILSS-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +C15504 SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-18 +C15504 InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +C15504 InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15505 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-18 +C15505 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-18 +C15505 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15508 SMILE CC1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 +C15508 InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 C3H6O 0 Marvin 26.1 7 2026-09-18 +C15508 InChIKey GOOHAUXETOMSMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15509 SMILE CC(C)=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc2cc1O C20H20O5 0 Marvin 26.1 7 2026-09-18 +C15509 InChI InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C15509 InChIKey TUXXPRXOVFCNPC-VQTJNVASSA-N Marvin 26.1 7 2026-09-18 +C15510 SMILE CC(C)=CCc1c(O)ccc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc12 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C15510 InChI InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C15510 InChIKey NLHMQOCIFRDSNU-VQTJNVASSA-N Marvin 26.1 7 2026-09-18 +C15511 SMILE CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1 C20H18O5 0 Marvin 26.1 7 2026-09-18 +C15511 InChI InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-18 +C15511 InChIKey MIYTVBARXCVVHZ-RYGJVYDSSA-N Marvin 26.1 7 2026-09-18 +C15512 SMILE CC(=O)Cc1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-18 +C15512 InChI InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O 0 Marvin 26.1 7 2026-09-18 +C15512 InChIKey QCCDLTOVEPVEJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15513 SMILE CC(=O)OCc1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C15513 InChI InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C15513 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15514 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 +C15514 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 +C15514 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-18 +C15515 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C15515 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C15515 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-18 +C15516 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +C15516 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +C15516 InChIKey XSOLDPYUICCHJX-QZEPYOAJSA-L Marvin 26.1 7 2026-09-18 +C15517 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C15517 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C15517 InChIKey DGABKXLVXPYZII-SIBKNCMHSA-M Marvin 26.1 7 2026-09-18 +C15518 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +C15518 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +C15518 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-18 +C15519 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +C15519 InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C15519 InChIKey INBGSXNNRGWLJU-ZHHJOTBYSA-N Marvin 26.1 7 2026-09-18 +C15520 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +C15520 InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +C15520 InChIKey BQMSKLCEWBSPPY-IKVTXIKFSA-N Marvin 26.1 7 2026-09-18 +C15521 SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 +C15522 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +C15522 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +C15522 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-18 +C15523 SMILE Oc1ccc(C([O-])=O)c(O)n1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 +C15523 InChI InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 +C15523 InChIKey IGCZQNUHGOYVJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15524 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C15524 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C15524 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +C15525 SMILE Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C15525 InChI InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ C15H12O6 0 Marvin 26.1 7 2026-09-18 +C15525 InChIKey CRBYNQCDRNZCNX-DUXPYHPUSA-N Marvin 26.1 7 2026-09-18 +C15527 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 +C15527 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 +C15527 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-18 +C15528 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2 1 Marvin 26.1 7 2026-09-18 +C15529 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2 1 Marvin 26.1 7 2026-09-18 +C15530 SMILE COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC C22H27NO4 0 Marvin 26.1 7 2026-09-18 +C15530 InChI InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-18 +C15530 InChIKey VRSRXLJTYQVOHC-YEJXKQKISA-N Marvin 26.1 7 2026-09-18 +C15531 SMILE COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +C15531 InChI InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ C16H14O4 0 Marvin 26.1 7 2026-09-18 +C15531 InChIKey PACBGANPVNHGNP-RUDMXATFSA-N Marvin 26.1 7 2026-09-18 +C15532 SMILE CC(O)=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 +C15532 InChI InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 +C15532 InChIKey WMQMIOYQXNRROC-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +C15533 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-18 +C15533 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-18 +C15533 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +C15534 SMILE [NH3+]CC[*] C2H7N 1 Marvin 26.1 7 2026-09-18 +C15535 SMILE CC(=O)NCC[*] C4H8NO 0 Marvin 26.1 7 2026-09-18 +C15536 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +C15536 InChI InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +C15536 InChIKey AGNDLYBQPUJADV-VCWNUMGPSA-N Marvin 26.1 7 2026-09-18 +C15537 SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-18 +C15537 InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 +C15537 InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-18 +C15538 SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-18 +C15538 InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-18 +C15538 InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-18 +C15539 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H18O10 0 Marvin 26.1 7 2026-09-18 +C15540 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c([*])c2)[C@@H]1O C24H20O13 -1 Marvin 26.1 7 2026-09-18 +C15541 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2 -2 Marvin 26.1 7 2026-09-18 +C15542 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 +C15542 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 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C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +C15546 InChIKey UUPDCCPAOMDMPT-MTQUCLQASA-N Marvin 26.1 7 2026-09-18 +C15547 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)c2ccccc2c1O C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C15547 InChI InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C15547 InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +C15548 SMILE OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C15548 InChI 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InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)/p-1 C29H45N2O3S -1 Marvin 26.1 7 2026-09-18 +C15622 InChIKey PKNYXWMTHFMHKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15623 SMILE C\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C([O-])=O)=C\C(=O)c1ccccc1 C31H29N2O5 -1 Marvin 26.1 7 2026-09-18 +C15623 InChI InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/p-1/b21-19-/t28-/m0/s1 C31H29N2O5 -1 Marvin 26.1 7 2026-09-18 +C15623 InChIKey GGUVRMBIEPYOKL-WMVCGJOFSA-M Marvin 26.1 7 2026-09-18 +C15624 SMILE CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C([O-])=[NH+]c2cccc(Cl)c2Cl)cc1)C([O-])=O C28H27Cl3FN2O4 -1 Marvin 26.1 7 2026-09-18 +C15624 InChI InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)/p-1 C28H27Cl3FN2O4 -1 Marvin 26.1 7 2026-09-18 +C15624 InChIKey YMWJDWJXIXITMD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15625 SMILE Cc1nc(sc1CSc1ccc(OCC([O-])=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F C21H16F4NO3S2 -1 Marvin 26.1 7 2026-09-18 +C15625 InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)/p-1 C21H16F4NO3S2 -1 Marvin 26.1 7 2026-09-18 +C15625 InChIKey HWVNEWGKWRGSRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15626 SMILE CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C([O-])=O)cc1)c1ccccn1 C30H28N3O4 -1 Marvin 26.1 7 2026-09-18 +C15626 InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/p-1/t27-/m0/s1 C30H28N3O4 -1 Marvin 26.1 7 2026-09-18 +C15626 InChIKey QTQMRBZOBKYXCG-MHZLTWQESA-M Marvin 26.1 7 2026-09-18 +C15627 SMILE [O-]C(=[NH+]c1ccccc1)c1cc(ccc1Cl)[N+]([O-])=O C13H9ClN2O3 0 Marvin 26.1 7 2026-09-18 +C15627 InChI InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) C13H9ClN2O3 0 Marvin 26.1 7 2026-09-18 +C15627 InChIKey DNTSIBUQMRRYIU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15628 SMILE CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC C24H42O7P2 0 Marvin 26.1 7 2026-09-18 +C15628 InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 C24H42O7P2 0 Marvin 26.1 7 2026-09-18 +C15628 InChIKey YQLJDECYQDRSBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15629 SMILE 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C33H31ClF3NO3 0 Marvin 26.1 7 2026-09-18 +C15631 InChIKey NAXSRXHZFIBFMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15632 SMILE C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +C15632 InChI InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +C15632 InChIKey OSENKJZWYQXHBN-XVYZBDJZSA-N Marvin 26.1 7 2026-09-18 +C15633 SMILE C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C15633 InChI InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C15633 InChIKey IUSLCYDEWITGFD-AISCQZDLSA-N Marvin 26.1 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C19H32O 0 Marvin 26.1 7 2026-09-18 +C15638 InChIKey DJTOLSNIKJIDFF-PHFHYRSDSA-N Marvin 26.1 7 2026-09-18 +C15639 SMILE Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1 C19H12Cl3N3OS 0 Marvin 26.1 7 2026-09-18 +C15639 InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+ C19H12Cl3N3OS 0 Marvin 26.1 7 2026-09-18 +C15639 InChIKey ZQWBOKJVVYNKTL-AUEPDCJTSA-N Marvin 26.1 7 2026-09-18 +C15640 SMILE Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C([O-])=O)C(C)(C)CCC2(C)C C24H28NO2 -1 Marvin 26.1 7 2026-09-18 +C15640 InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/p-1 C24H28NO2 -1 Marvin 26.1 7 2026-09-18 +C15640 InChIKey SLXTWXQUEZSSTJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15641 SMILE COc1cc(\C=C(/C#N)\C(\[O-])=[NH+]\c2nnc(s2)C(F)(F)F)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F C23H13F9N4O3S 0 Marvin 26.1 7 2026-09-18 +C15641 InChI InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+ C23H13F9N4O3S 0 Marvin 26.1 7 2026-09-18 +C15641 InChIKey HQFNFOOGGLSBBT-AWNIVKPZSA-N Marvin 26.1 7 2026-09-18 +C15642 SMILE CC(C)c1ccc(\C=N\NC(=O)c2ccc(O)cc2)cc1 C17H18N2O2 0 Marvin 26.1 7 2026-09-18 +C15642 InChI InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+ C17H18N2O2 0 Marvin 26.1 7 2026-09-18 +C15642 InChIKey IKPPIUNQWSRCOZ-WOJGMQOQSA-N Marvin 26.1 7 2026-09-18 +C15643 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-18 +C15643 InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-18 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C35H54N3O28 -1 Marvin 26.1 7 2026-09-18 +C15657 SMILE Cc1cccc(C)c1OCC([O-])=N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CC[C@H](C[C@H]1C([O-])=NC(C)(C)C)Sc1ccncc1 C35H45N4O4S -1 Marvin 26.1 7 2026-09-18 +C15657 InChI InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/p-1/t28-,29+,30+,31-/m1/s1 C35H45N4O4S -1 Marvin 26.1 7 2026-09-18 +C15657 InChIKey WVPSCZBMYQIZMS-QNRWOPMTSA-M Marvin 26.1 7 2026-09-18 +C15658 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 +C15658 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 +C15658 InChIKey HEPUIGACZYVUCD-YZRQSVRMSA-N Marvin 26.1 7 2026-09-18 +C15659 SMILE COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])O[C@H]1CO[C@H]2OCC[C@@H]12 C28H37N2O8S -1 Marvin 26.1 7 2026-09-18 +C15659 InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/p-1/t23-,24-,25+,26-,27+/m0/s1 C28H37N2O8S -1 Marvin 26.1 7 2026-09-18 +C15659 InChIKey BINXAIIXOUQUKC-UIPNDDLNSA-M Marvin 26.1 7 2026-09-18 +C15660 SMILE CC(C)[C@H]([NH+]=C([O-])N(C)Cc1ccccn1)C([O-])=N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH+]=C([O-])N(C)Cc1ccccn1)C(C)C C44H56N8O6 -2 Marvin 26.1 7 2026-09-18 +C15660 InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/p-2/t35-,36-,37-,38-,39-,40+/m0/s1 C44H56N8O6 -2 Marvin 26.1 7 2026-09-18 +C15660 InChIKey QPVWMQXBTCSLCB-BYAJYZPISA-L Marvin 26.1 7 2026-09-18 +C15661 SMILE CC(C)[C@H](N=C([O-])OCc1ccccn1)C([O-])=N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)N=C([O-])OCc1cccnc1 C37H40N5O6 -3 Marvin 26.1 7 2026-09-18 +C15661 InChI InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/p-3/t31-,32-,33-,34-/m0/s1 C37H40N5O6 -3 Marvin 26.1 7 2026-09-18 +C15661 InChIKey SSIBMWPFXYSVEK-CUPIEXAXSA-K Marvin 26.1 7 2026-09-18 +C15662 SMILE OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 C35H38N2O5 0 Marvin 26.1 7 2026-09-18 +C15662 InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 C35H38N2O5 0 Marvin 26.1 7 2026-09-18 +C15662 InChIKey XCVGQMUMMDXKCY-WZJLIZBTSA-N Marvin 26.1 7 2026-09-18 +C15663 SMILE [Cl-].SC(=N)Cc1ccccn1 C7H8ClN2S -1 Marvin 26.1 7 2026-09-18 +C15663 InChI InChI=1S/C7H8N2S.ClH/c8-7(10)5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H/p-1 C7H8ClN2S -1 Marvin 26.1 7 2026-09-18 +C15663 InChIKey NVUGKLNAYJKCMZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15664 SMILE COc1ccnc(CSc2nc3ccc(cc3[nH]2)C(F)(F)F)c1C C16H14F3N3OS 0 Marvin 26.1 7 2026-09-18 +C15664 InChI InChI=1S/C16H14F3N3OS/c1-9-13(20-6-5-14(9)23-2)8-24-15-21-11-4-3-10(16(17,18)19)7-12(11)22-15/h3-7H,8H2,1-2H3,(H,21,22) C16H14F3N3OS 0 Marvin 26.1 7 2026-09-18 +C15664 InChIKey CEXGUUCQSXKHRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15665 SMILE COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C C22H25N3O3S 0 Marvin 26.1 7 2026-09-18 +C15665 InChI InChI=1S/C22H25N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25) C22H25N3O3S 0 Marvin 26.1 7 2026-09-18 +C15665 InChIKey YBCJDBBYBFMVEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15666 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC([O-])=O)C2=O)C([O-])=O C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 +C15666 InChI InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-3/t11-,14-/m1/s1 C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 +C15666 InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 +C15667 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +C15667 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +C15667 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +C15668 SMILE C1CC=NC1 C4H7N 0 Marvin 26.1 7 2026-09-18 +C15668 InChI InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 C4H7N 0 Marvin 26.1 7 2026-09-18 +C15668 InChIKey ZVJHJDDKYZXRJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15669 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[*])cc(O)cc1[C@H](NC2=O)C([O-])=O C66H56Cl2N8O23 -1 Marvin 26.1 7 2026-09-18 +C15670 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 +C15670 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?; C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 +C15670 InChIKey ZZIQSOSBXOSWEE-OKDGQMALSA-M Marvin 26.1 7 2026-09-18 +C15672 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 +C15672 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-; C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 +C15672 InChIKey NDGWOAYSTQOGFI-KVGORYHISA-L Marvin 26.1 7 2026-09-18 +C15673 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C15673 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C15673 InChIKey VBUYCZFBVCCYFD-NUNKFHFFSA-M Marvin 26.1 7 2026-09-18 +C15674 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C([O-])=N C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-18 +C15674 InChI InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/p-1/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1 C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-18 +C15674 InChIKey XKTFQMCPGMTBMD-FYHMSGCOSA-M Marvin 26.1 7 2026-09-18 +C15675 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC C26H34N2O4S2 0 Marvin 26.1 7 2026-09-18 +C15675 InChI InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1 C26H34N2O4S2 0 Marvin 26.1 7 2026-09-18 +C15675 InChIKey DGZAJIFGFBNYNY-RRHUCLDSSA-N Marvin 26.1 7 2026-09-18 +C15676 SMILE C[C@@H]1N=C([O-])[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)[NH+]=C([O-])C(C)N=C1[O-] C21H30N4O6 -2 Marvin 26.1 7 2026-09-18 +C15676 InChI InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/p-2/t12-,13?,14-,15+,17-/m0/s1 C21H30N4O6 -2 Marvin 26.1 7 2026-09-18 +C15676 InChIKey GNYCTMYOHGBSBI-LFLYSQGHSA-L Marvin 26.1 7 2026-09-18 +C15677 SMILE C[C@H]1N=C([O-])C[C@@]2(CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)S(=O)SC(=O)[C@]2(C)O C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-18 +C15677 InChI InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1 C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-18 +C15677 InChIKey ZHTRILQJTPJGNK-FYBAATNNSA-M Marvin 26.1 7 2026-09-18 +C15678 SMILE CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)\C=C\[C@H]3O[C@@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)\C=C\[C@@H]2C)[C@@H]1O C35H56O14 0 Marvin 26.1 7 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C37H62NO13 1 Marvin 26.1 7 2026-09-18 +C15680 InChIKey WWIDEZOUVSJVHS-LWQULZAOSA-O Marvin 26.1 7 2026-09-18 +C15681 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C36H60NO11 1 Marvin 26.1 7 2026-09-18 +C15681 InChI InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 C36H60NO11 1 Marvin 26.1 7 2026-09-18 +C15681 InChIKey FPIDCOOKEJFXFI-WKUFBULYSA-O Marvin 26.1 7 2026-09-18 +C15682 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C35H58NO11 1 Marvin 26.1 7 2026-09-18 +C15682 InChI InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C35H58NO11 1 Marvin 26.1 7 2026-09-18 +C15682 InChIKey ORPUAOXOPLNKNG-GEUQSOIWSA-O Marvin 26.1 7 2026-09-18 +C15683 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO C29H48NO7 1 Marvin 26.1 7 2026-09-18 +C15683 InChI InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/p+1/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO7 1 Marvin 26.1 7 2026-09-18 +C15683 InChIKey HREUKRQZLNMEFQ-KMWMHNJKSA-O Marvin 26.1 7 2026-09-18 +C15684 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C29H48NO6 1 Marvin 26.1 7 2026-09-18 +C15684 InChI InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO6 1 Marvin 26.1 7 2026-09-18 +C15684 InChIKey XUBWLMQSFCTODE-UCOIGXIWSA-O Marvin 26.1 7 2026-09-18 +C15685 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C21H32O4 0 Marvin 26.1 7 2026-09-18 +C15685 InChI InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1 C21H32O4 0 Marvin 26.1 7 2026-09-18 +C15685 InChIKey OKKXFUWPZCKUST-BLBACJNTSA-N Marvin 26.1 7 2026-09-18 +C15686 SMILE CCCCCCCC1CC([O-])=N[C@H](CC(C)C)C([O-])=N[C@H](CC([O-])=O)C([O-])=N[C@H]([C@H](C)O)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@H](CO)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CO)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CC([O-])=O)C(=O)O1 C64H98N11O20 -13 Marvin 26.1 7 2026-09-18 +C15686 InChI InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/p-13/t36-,37-,38-,39?,40+,41+,42-,43+,44+,45-,46+,47+,51-,52-,53+/m0/s1 C64H98N11O20 -13 Marvin 26.1 7 2026-09-18 +C15686 InChIKey HXMCERBOSXQYRH-KSVGBCIHSA-A Marvin 26.1 7 2026-09-18 +C15687 SMILE C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C([O-])=O)C#N C28H42NO6 -1 Marvin 26.1 7 2026-09-18 +C15687 InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/p-1/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1 C28H42NO6 -1 Marvin 26.1 7 2026-09-18 +C15687 InChIKey OJCKRNPLOZHAOU-JTHVHBRGSA-M Marvin 26.1 7 2026-09-18 +C15688 SMILE C[NH2+][C@H]1[C@@H](O)C[C@H](O[C@H]2C\C=C(C)\C\C(C)=C\C=C\CC[C@H](C)C\N=C(\O)/C=C/C=C/[C@@H]2C)O[C@@H]1C C30H49N2O4 1 Marvin 26.1 7 2026-09-18 +C15688 InChI InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/p+1/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,27-,29-,30+/m0/s1 C30H49N2O4 1 Marvin 26.1 7 2026-09-18 +C15688 InChIKey FINGADBUNZWVLV-KVAOKYIVSA-O Marvin 26.1 7 2026-09-18 +C15689 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H23NO6 0 Marvin 26.1 7 2026-09-18 +C15689 InChI InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1 C22H23NO6 0 Marvin 26.1 7 2026-09-18 +C15689 InChIKey GQKXCBCSVYJUMI-WACKOAQBSA-N Marvin 26.1 7 2026-09-18 +C15690 SMILE CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]1O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@H]3CC[C@](O)(CC)[C@H](C)O3)[C@H](O)C=C2)[C@H](C)C[C@@H]1C)C([O-])=O C42H69O11 -1 Marvin 26.1 7 2026-09-18 +C15690 InChI InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 C42H69O11 -1 Marvin 26.1 7 2026-09-18 +C15690 InChIKey KQXDHUJYNAXLNZ-XQSDOZFQSA-M Marvin 26.1 7 2026-09-18 +C15691 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 +C15691 InChI InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/p-6 C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 +C15691 InChIKey OWICVIMBSMKDHR-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +C15692 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 +C15692 InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/p-6 C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 +C15692 InChIKey HVJQTJPQRUVUKC-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +C15693 SMILE CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 +C15693 InChI InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 +C15693 InChIKey UGNRFJOMRFTXSQ-ITRHSTPOSA-N Marvin 26.1 7 2026-09-18 +C15694 SMILE C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C26H39NO5S 0 Marvin 26.1 7 2026-09-18 +C15694 InChI InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 C26H39NO5S 0 Marvin 26.1 7 2026-09-18 +C15694 InChIKey BEFZAMRWPCMWFJ-QJKGZULSSA-N Marvin 26.1 7 2026-09-18 +C15695 SMILE CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3ccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c([O-])c(Cl)c6)C([O-])=N[C@H](c6cc(Cl)c(O)c(Cl)c6)C([O-])=[NH+][C@H]4C([O-])=N[C@H](c4cc(Cl)c([O-])c(Cl)c4)C1=O)c[nH]c5c3)cc2)C([O-])=N[C@@H](C([O-])=O)c1ccc(O)cc1 C61H39Cl6N7O15 -6 Marvin 26.1 7 2026-09-18 +C15695 InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/p-6/t43-,44+,46-,47-,48-,49-/m1/s1 C61H39Cl6N7O15 -6 Marvin 26.1 7 2026-09-18 +C15695 InChIKey JJGZGELTZPACID-OTLJHNKQSA-H Marvin 26.1 7 2026-09-18 +C15696 SMILE CO[C@@H](\C=C\c1csc(n1)C1CSC(=N1)C(C)=C)[C@@H](C)C(\OC)=C/C(=O)OC C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 +C15696 InChI InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+/t13-,15?,16+/m1/s1 C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 +C15696 InChIKey ANGKCYLBHBLXFP-AXVMNCJNSA-N Marvin 26.1 7 2026-09-18 +C15697 SMILE CCCC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 +C15697 InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/p-8/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 +C15697 InChIKey VJNXGGVCMFEVSM-ZABMOCCYSA-F Marvin 26.1 7 2026-09-18 +C15698 SMILE CCCC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 +C15698 InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/p-8/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 +C15698 InChIKey UEVIIAJOLZZKQH-PFARYBADSA-F Marvin 26.1 7 2026-09-18 +C15699 SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-18 +C15699 InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-18 +C15699 InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C15700 SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C15700 InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C15700 InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C15701 SMILE CC(C)C(NC([O-])=[NH+]C(C(C)C)C([O-])=NC1\C=C\CC\[NH+]=C(\O)/C=C/C(N=C1[O-])C(C)C)C([O-])=O C24H37N5O6 -2 Marvin 26.1 7 2026-09-18 +C15701 InChI InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/p-2/b9-7+,11-10+ C24H37N5O6 -2 Marvin 26.1 7 2026-09-18 +C15701 InChIKey RUWSLQOIGKYPEZ-RJECPTDASA-L Marvin 26.1 7 2026-09-18 +C15702 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccc(O)cc1)C(C)C C43H64N5O10S -1 Marvin 26.1 7 2026-09-18 +C15702 InChI InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/p-1/t27-,28-,31+,34+,35+,36+,38-/m0/s1 C43H64N5O10S -1 Marvin 26.1 7 2026-09-18 +C15702 InChIKey IBEDDHUHZBDXGB-OEJISELMSA-M Marvin 26.1 7 2026-09-18 +C15703 SMILE CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](N=C([O-])[C@H]1CCCC[NH+]1C)[C@@H](C)CC C42H62N5O10S -1 Marvin 26.1 7 2026-09-18 +C15703 InChI InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/p-1/t26-,27-,30+,33+,34+,35+,37-/m0/s1 C42H62N5O10S -1 Marvin 26.1 7 2026-09-18 +C15703 InChIKey HWCIETDQUHYHGQ-YHVCZDCZSA-M Marvin 26.1 7 2026-09-18 +C15704 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccccc1)C(C)C C43H64N5O9S -1 Marvin 26.1 7 2026-09-18 +C15704 InChI InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/p-1/t28-,29-,32+,34+,35+,36+,38-/m0/s1 C43H64N5O9S -1 Marvin 26.1 7 2026-09-18 +C15704 InChIKey SAJNCFZAPSBQTQ-HZZFHOQESA-M Marvin 26.1 7 2026-09-18 +C15705 SMILE CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccccc1)C(C)C)C(=O)[C@@H](N=C([O-])[C@H]1CCCC[NH+]1C)[C@@H](C)CC C42H62N5O9S -1 Marvin 26.1 7 2026-09-18 +C15705 InChI InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/p-1/t27-,28-,31+,33+,34+,35+,37-/m0/s1 C42H62N5O9S -1 Marvin 26.1 7 2026-09-18 +C15705 InChIKey SEIXESXDPXDGRK-CAPJTEJHSA-M Marvin 26.1 7 2026-09-18 +C15706 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O C40H64NO10 1 Marvin 26.1 7 2026-09-18 +C15706 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-37(44)39(46-8)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39+,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-18 +C15706 InChIKey IOCQRADVOJDJIS-SGFJDKLNSA-O Marvin 26.1 7 2026-09-18 +C15707 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-18 +C15707 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)37(44)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-18 +C15707 InChIKey IHGXGNJRCONUAC-WNTSOVQUSA-O Marvin 26.1 7 2026-09-18 +C15708 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-18 +C15708 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-18 +C15708 InChIKey JVXKZYLRDBNKCL-KXRJSVEISA-O Marvin 26.1 7 2026-09-18 +C15709 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC C39H62NO10 1 Marvin 26.1 7 2026-09-18 +C15709 InChI InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40(5)6)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44)36(43)22(4)47-39/h12-13,18,20-29,31-32,34,36-39,43-44H,8-11,14-17,19H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1 C39H62NO10 1 Marvin 26.1 7 2026-09-18 +C15709 InChIKey GWXUECNDJTYZFN-PNXRJMMDSA-O Marvin 26.1 7 2026-09-18 +C15710 SMILE CC[C@H]1C=CC(=O)O[C@H]1\C=C\C(O)(CC[NH3+])[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP([O-])([O-])=O C25H39NO8P -1 Marvin 26.1 7 2026-09-18 +C15710 InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C25H39NO8P -1 Marvin 26.1 7 2026-09-18 +C15710 InChIKey GAIPQMSJLNWRGC-MZAVDHTQSA-M Marvin 26.1 7 2026-09-18 +C15711 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])C(=O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +C15711 InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +C15711 InChIKey WKNFBFHAYANQHF-QNSRRSNQSA-I Marvin 26.1 7 2026-09-18 +C15712 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 +C15712 InChI InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1 C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 +C15712 InChIKey LRTJMINIVSPVMX-ZVJWTWILSA-N Marvin 26.1 7 2026-09-18 +C15713 SMILE CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](C)[C@@H](\N=C(\O)/C(=C/C)/N(C)C(=O)CC[C@@H](N=C([O-])[C@H]1C)C([O-])=O)C([O-])=O C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 +C15713 InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-4/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 +C15713 InChIKey IXBQSRWSVIBXNC-HSKGSTCASA-J Marvin 26.1 7 2026-09-18 +C15714 SMILE C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C38H50N6O8 -4 Marvin 26.1 7 2026-09-18 +C15714 InChI InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/p-4/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1 C38H50N6O8 -4 Marvin 26.1 7 2026-09-18 +C15714 InChIKey BHYCLFCOZPICKT-CNDSVILGSA-J Marvin 26.1 7 2026-09-18 +C15715 SMILE CC\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C39H52N6O8 -4 Marvin 26.1 7 2026-09-18 +C15715 InChI InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/p-4/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1 C39H52N6O8 -4 Marvin 26.1 7 2026-09-18 +C15715 InChIKey XDRGEWSCPMOTER-NDSCBTMZSA-J Marvin 26.1 7 2026-09-18 +C15716 SMILE C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C40H52N6O8 -4 Marvin 26.1 7 2026-09-18 +C15716 InChI InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/p-4/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1 C40H52N6O8 -4 Marvin 26.1 7 2026-09-18 +C15716 InChIKey OPTHDMYHZAOJMC-GHQGPCFMSA-J Marvin 26.1 7 2026-09-18 +C15717 SMILE CC(\C=C\CC\C=C\C=C\C=C\C=C\C(\O)=[NH+]\C1=C([O-])CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCC[NH3+] C70H109N2O20 1 Marvin 26.1 7 2026-09-18 +C15717 InChI InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/p+1/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67-,68+,69+,70-/m0/s1 C70H109N2O20 1 Marvin 26.1 7 2026-09-18 +C15717 InChIKey NLVFTSADLUSKGV-TUEZCROESA-O Marvin 26.1 7 2026-09-18 +C15718 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])[C@@H](C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](CO)N=C([O-])[C@@H]1CC[NH+]=C2N1c1cc(O)c(O)cc1C=C2N=C([O-])CCC([O-])=O C55H76N17O22 -7 Marvin 26.1 7 2026-09-18 +C15718 InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/p-7/t27-,28-,30+,31+,32+,33+,35-,36-,37+,43+,44+/m1/s1 C55H76N17O22 -7 Marvin 26.1 7 2026-09-18 +C15718 InChIKey CVWNSOHSMMCZJU-YYVBLSOISA-G Marvin 26.1 7 2026-09-18 +C15719 SMILE C[C@@H](O)[C@@H](N=C([O-])[C@H]([NH3+])CCCN(O)C=O)C(=O)N(O)CCC[C@H](N=C([O-])[C@H]([NH3+])CCCN(O)C=O)C([O-])=O C21H38N7O11 -1 Marvin 26.1 7 2026-09-18 +C15719 InChI InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/p-1/t13-,14-,15-,16+,17-/m1/s1 C21H38N7O11 -1 Marvin 26.1 7 2026-09-18 +C15719 InChIKey ZPJLQAOTGYKOBJ-OVYGPGRDSA-M Marvin 26.1 7 2026-09-18 +C15720 SMILE CC(C)C1N(C)c2ccc(c3[nH]cc(CC(CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 +C15720 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 +C15720 InChIKey KISDGNGREAJPQR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15721 SMILE CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N=C([O-])c1cnc3ccccc3n1)C([O-])=N[C@@H](C)C(=O)N2C C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 +C15721 InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1 C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 +C15721 InChIKey GULVULFEAVZHHC-IITWSDOJSA-K Marvin 26.1 7 2026-09-18 +C15722 SMILE CSC1SCC2N(C)C(=O)C(C)N=C([O-])[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)N=C([O-])[C@@H](COC(=O)C(C(C)C)N(C)C2=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 +C15722 InChI InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/p-3/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 +C15722 InChIKey AUJXLBOHYWTPFV-MXGHYKICSA-K Marvin 26.1 7 2026-09-18 +C15723 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 +C15723 InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/p-6/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 +C15723 InChIKey TZHROWIOAVYSMP-DOPKCXIESA-H Marvin 26.1 7 2026-09-18 +C15724 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccccc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 +C15724 InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/p-6/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 +C15724 InChIKey OYHPNVXZUBWKJE-ZYAMHZMNSA-H Marvin 26.1 7 2026-09-18 +C15725 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccc(C)cc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 +C15725 InChI InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/p-6/b43-19+/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 +C15725 InChIKey IFBHVTFUCLENGH-BRCHQKTHSA-H Marvin 26.1 7 2026-09-18 +C15726 SMILE [NH3+][C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C([O-])=N[C@@H](CNC([O-])=[NH2+])C([O-])=N C13H28N6O8 0 Marvin 26.1 7 2026-09-18 +C15726 InChI InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C13H28N6O8 0 Marvin 26.1 7 2026-09-18 +C15726 InChIKey FYIPKJHNWFVEIR-FXQWNPMTSA-N Marvin 26.1 7 2026-09-18 +C15727 SMILE CSCC1N(C)C(=O)C2CSSCC(N(C)C(=O)CN=C([O-])C(CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)c1nc3ccccc3cc1O)C([O-])=NCC(=O)N2C C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 +C15727 InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-2 C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 +C15727 InChIKey UPGGKUQISSWRJJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15728 SMILE CO[C@H]1[C@H](OC2\C=C/C=Cc3coc(n3)C(C)C(CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC C49H71NO12 0 Marvin 26.1 7 2026-09-18 +C15728 InChI InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1 C49H71NO12 0 Marvin 26.1 7 2026-09-18 +C15728 InChIKey OVMUGRSUGHRYEC-VJDNGFIESA-N Marvin 26.1 7 2026-09-18 +C15729 SMILE CO[C@H]1[C@H](OC2\C=C/C=Cc3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC C48H69NO12 0 Marvin 26.1 7 2026-09-18 +C15729 InChI InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1 C48H69NO12 0 Marvin 26.1 7 2026-09-18 +C15729 InChIKey FWDYAUGDLMQNBQ-XZXGPIRGSA-N Marvin 26.1 7 2026-09-18 +C15730 SMILE COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=Cc2coc(n2)C1C)C(C)C(O)CC(C)O C47H67NO12 0 Marvin 26.1 7 2026-09-18 +C15730 InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43+,44-,45?,47+/m1/s1 C47H67NO12 0 Marvin 26.1 7 2026-09-18 +C15730 InChIKey OTUVKXUFJAKVNU-VWWXXOFZSA-N Marvin 26.1 7 2026-09-18 +C15731 SMILE CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2\C=C/C=Cc3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)[C@@H]1O C47H67NO12 0 Marvin 26.1 7 2026-09-18 +C15731 InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1 C47H67NO12 0 Marvin 26.1 7 2026-09-18 +C15731 InChIKey HWGRMPUVMIHVLL-ZGHACMAFSA-N Marvin 26.1 7 2026-09-18 +C15732 SMILE CC(O)CC(O)C(C)C1OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=Cc2coc(n2)C(C)C(O)CC(O)\C=C\C=C\C=C/C1C C46H65NO12 0 Marvin 26.1 7 2026-09-18 +C15732 InChI InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39?,41-,42+,43-,44?,46+/m1/s1 C46H65NO12 0 Marvin 26.1 7 2026-09-18 +C15732 InChIKey UMUMBLZPRQHELQ-JMZWMVLASA-N Marvin 26.1 7 2026-09-18 +C15733 SMILE COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O)\C=C/C=Cc2coc(n2)C1C)C(C)C(O)CC(C)O C41H57NO8 0 Marvin 26.1 7 2026-09-18 +C15733 InChI InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+ C41H57NO8 0 Marvin 26.1 7 2026-09-18 +C15733 InChIKey ATQKOUYCGKRYRF-GDDXYXLTSA-N Marvin 26.1 7 2026-09-18 +C15734 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15734 InChI InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1 C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15734 InChIKey ZGJIVWQOEHQWLW-SWTUTNCKSA-J Marvin 26.1 7 2026-09-18 +C15735 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15735 InChI InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/p-4/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15735 InChIKey CFXBLGFMQUFLKS-FUEDQDKVSA-J Marvin 26.1 7 2026-09-18 +C15736 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15736 InChI InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/p-4/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15736 InChIKey FDAPKNJHIHKHDM-XGKKPBRYSA-J Marvin 26.1 7 2026-09-18 +C15737 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15737 InChI InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/p-4/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15737 InChIKey HZUISCIYFHWTKA-WLCQTKGUSA-J Marvin 26.1 7 2026-09-18 +C15738 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)[C@@H](C)CC)C(C)C C36H48N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15738 InChI InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1 C36H48N8O6S2 -4 Marvin 26.1 7 2026-09-18 +C15738 InChIKey QBRRPBPLIGDANJ-AXCFFLBZSA-J Marvin 26.1 7 2026-09-18 +C15739 SMILE CC(C)[C@@H]1N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H]([NH+]=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 +C15739 InChI InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/p-2/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 +C15739 InChIKey MIDTUAMKJJDHAR-YAWPOEEYSA-L Marvin 26.1 7 2026-09-18 +C15740 SMILE CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C C33H57N3O9 0 Marvin 26.1 7 2026-09-18 +C15740 InChI InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 C33H57N3O9 0 Marvin 26.1 7 2026-09-18 +C15740 InChIKey MIZMDSVSLSIMSC-VYLWARHZSA-N Marvin 26.1 7 2026-09-18 +C15741 SMILE COC1N=C(O)c2nc(oc2C)\C(=C\C(C)O)\N=C([O-])/C(N=C([O-])c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)N=C([O-])C(=C)N=C(O)c2nc(oc2C)\C(=C\C)\N=C([O-])/c2csc1n2)C(=O)NC(=C)C([O-])=NC(=C)C([O-])=NC(=C)C([O-])=N)C(C)O C55H47N16O16S2 -7 Marvin 26.1 7 2026-09-18 +C15741 InChI InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/p-7/b30-13-,32-16- C55H47N16O16S2 -7 Marvin 26.1 7 2026-09-18 +C15741 InChIKey AGPXPIZWMMLJPG-CBZXLTCLSA-G Marvin 26.1 7 2026-09-18 +C15742 SMILE CCCCCC([O-])=NC(CC([O-])=O)C([O-])=NC1C(C)OC(=O)C(N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C1[O-])C2=O)C(C)C C46H67N10O12 -5 Marvin 26.1 7 2026-09-18 +C15742 InChI InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49)/p-5 C46H67N10O12 -5 Marvin 26.1 7 2026-09-18 +C15742 InChIKey XKZZUWLVOGBTLH-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +C15743 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(N=C([O-])C(O)COS([O-])(=O)=O)C(C)OC1=O)C2=O C40H59N9O14S -4 Marvin 26.1 7 2026-09-18 +C15743 InChI InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/p-4 C40H59N9O14S -4 Marvin 26.1 7 2026-09-18 +C15743 InChIKey LQLBUPVHKUILGJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C15744 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H](N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 +C15744 InChI InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 +C15744 InChIKey BIEZHRIRLVWXFT-FDAUJORUSA-G Marvin 26.1 7 2026-09-18 +C15745 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(N=C([O-])C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 +C15745 InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7 C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 +C15745 InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 +C15746 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 +C15746 InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 +C15746 InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-H Marvin 26.1 7 2026-09-18 +C15747 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 +C15747 InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6 C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 +C15747 InChIKey NPFMRWVLZMWWHA-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +C15748 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 +C15748 InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 +C15748 InChIKey GZJSMNOPCVUYFU-VWEGKJGISA-H Marvin 26.1 7 2026-09-18 +C15749 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 +C15749 InChI InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6 C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 +C15749 InChIKey OZABBUPKYTXOSK-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +C15750 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 +C15750 InChI InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/p-6/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 +C15750 InChIKey ZRKGXBXTXWRIOY-UZWCTBGLSA-H Marvin 26.1 7 2026-09-18 +C15751 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=NC1C(O)C(O)C(Nc2ncnc3[nH]cnc23)OC1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 +C15751 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2 C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 +C15751 InChIKey YBZRLMLGUBIIDN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15752 SMILE CC1OC(OC2CC=C(CCC=C)CCC=CC(O)C(C)C(O)C(C)\C=C\C=C\C=C\C=CC=CCCC(=O)OC(CC(O)CC(O)CC(O)CC=CC(O)CC(O)CC(O)CC(=O)C2C)\C=C\CC(O)\C=C\CC(O)CCC[NH3+])C(O)C(O)C1O C67H108NO18 1 Marvin 26.1 7 2026-09-18 +C15752 InChI InChI=1S/C67H107NO18/c1-6-7-25-49-26-18-19-34-59(77)47(4)63(80)45(2)24-16-14-12-10-8-9-11-13-15-17-35-62(79)85-58(33-22-29-50(69)27-20-28-51(70)32-23-38-68)43-56(75)41-54(73)39-52(71)30-21-31-53(72)40-55(74)42-57(76)44-60(78)46(3)61(37-36-49)86-67-66(83)65(82)64(81)48(5)84-67/h6,8-16,19-22,24,27,31,33-34,36,45-48,50-59,61,63-67,69-77,80-83H,1,7,17-18,23,25-26,28-30,32,35,37-44,68H2,2-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,24-16+,27-20+,31-21+,33-22+,34-19+,49-36- C67H108NO18 1 Marvin 26.1 7 2026-09-18 +C15752 InChIKey YUGKVAOWNQMSPU-UAGSSESZSA-O Marvin 26.1 7 2026-09-18 +C15753 SMILE CO[C@H]1\C=C\[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC\C=C1/C C18H30O4 0 Marvin 26.1 7 2026-09-18 +C15753 InChI InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1 C18H30O4 0 Marvin 26.1 7 2026-09-18 +C15753 InChIKey XIHUXEHAQPSMTF-SIMDOIPESA-N Marvin 26.1 7 2026-09-18 +C15754 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 +C15754 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2/t20?,23-,25-,26+,27+,30+/m1/s1 C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 +C15754 InChIKey YBZRLMLGUBIIDN-CGWIKHJNSA-L Marvin 26.1 7 2026-09-18 +C15755 SMILE CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)[NH+](C)C)C(C)CC(C)C(=O)CCC1(C)O C28H50NO8 1 Marvin 26.1 7 2026-09-18 +C15755 InChI InChI=1S/C28H49NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h15-20,22,24-25,27,32,34H,10-14H2,1-9H3/p+1 C28H50NO8 1 Marvin 26.1 7 2026-09-18 +C15755 InChIKey PZIAAMUMLHGAFI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C15756 SMILE CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\C=C\C=C(COC)\CCC(O)C(O)CC(O)CN=C1[O-] C35H60NO8 -1 Marvin 26.1 7 2026-09-18 +C15756 InChI InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/p-1/b14-10+,28-16- C35H60NO8 -1 Marvin 26.1 7 2026-09-18 +C15756 InChIKey VQWNGCSUNKJFLW-ACPVBGRSSA-M Marvin 26.1 7 2026-09-18 +C15757 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C C34H59N3O9 0 Marvin 26.1 7 2026-09-18 +C15757 InChI InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1 C34H59N3O9 0 Marvin 26.1 7 2026-09-18 +C15757 InChIKey PKDCQKBQAKLZBD-SCUYQTRWSA-N Marvin 26.1 7 2026-09-18 +C15758 SMILE C[C@@H]1[C@H]2C[C@H](O)\C=C\C(\C)=C\C[C@H](O)\C=C\C(\C)=C\[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O C25H33NO7 0 Marvin 26.1 7 2026-09-18 +C15758 InChI InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1 C25H33NO7 0 Marvin 26.1 7 2026-09-18 +C15758 InChIKey ATDILMLBOZKFGI-JUTMVFGESA-N Marvin 26.1 7 2026-09-18 +C15759 SMILE CC1OC1C1OC1(C)C1=CC(=O)c2c(C)cc3C(=O)c4c(cc(C5CC(C)(C(O)C(C)O5)[NH+](C)C)c(O)c4C(=O)c3c2O1)C1CC(C(O)C(C)O1)[NH+](C)C C41H52N2O11 2 Marvin 26.1 7 2026-09-18 +C15759 InChI InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2 C41H52N2O11 2 Marvin 26.1 7 2026-09-18 +C15759 InChIKey RZOFHOWMWMTHDX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C15760 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H44NO9 -1 Marvin 26.1 7 2026-09-18 +C15760 InChI InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C25H44NO9 -1 Marvin 26.1 7 2026-09-18 +C15760 InChIKey ZNEZZONMADKYTB-VRCUBXEUSA-M Marvin 26.1 7 2026-09-18 +C15761 SMILE CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)C(OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC([O-])=N)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C C46H74NO14 -1 Marvin 26.1 7 2026-09-18 +C15761 InChI InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/p-1/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42?,43-,46-/m1/s1 C46H74NO14 -1 Marvin 26.1 7 2026-09-18 +C15761 InChIKey DJZCTUVALDDONK-KEMKSNTNSA-M Marvin 26.1 7 2026-09-18 +C15762 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\C(CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 +C15762 InChI InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b9-8+,12-10+,18-14+/t24-,25-,26-,27?,28-,30+,31+,32-,33-,35+,39-/m1/s1 C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 +C15762 InChIKey YWUNVHXKGMPHDM-PZFGWAPWSA-M Marvin 26.1 7 2026-09-18 +C15763 SMILE CC1CC11N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)N=C([O-])C(COC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C([O-])=NC(C)C(=O)N2C C52H58N10O14S2 -2 Marvin 26.1 7 2026-09-18 +C15763 InChI InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/p-2 C52H58N10O14S2 -2 Marvin 26.1 7 2026-09-18 +C15763 InChIKey LWKICZFLUHYJAT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15764 SMILE CSC1SCC2N(C)C(=O)C(C)N=C([O-])C(COC(=O)C3(CC3C)N(C)C(=O)C1N(C)C(=O)C(C)N=C([O-])C(COC(=O)C1(CC1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 +C15764 InChI InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/p-2 C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 +C15764 InChIKey HBQDLHJADJTNRK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15765 SMILE CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C([O-])=O C12H15O3 -1 Marvin 26.1 7 2026-09-18 +C15765 InChI InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/p-1/t7-,8+,9+/m1/s1 C12H15O3 -1 Marvin 26.1 7 2026-09-18 +C15765 InChIKey ONMAUQRMJXNSCG-VGMNWLOBSA-M Marvin 26.1 7 2026-09-18 +C15766 SMILE CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C\C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(\C)/C=C(C)/C(O)C(=O)\C=C(C)\C(=O)O1)O2 C48H76O12 0 Marvin 26.1 7 2026-09-18 +C15766 InChI InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+ C48H76O12 0 Marvin 26.1 7 2026-09-18 +C15766 InChIKey GQHNSYURZJAIPC-IFGCVEQJSA-N Marvin 26.1 7 2026-09-18 +C15767 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +C15767 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +C15767 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C15768 SMILE COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 +C15768 InChI InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 +C15768 InChIKey WTGXAWKVZMQEDA-XFWGRBSCSA-N Marvin 26.1 7 2026-09-18 +C15769 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C15769 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-18 +C15769 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15770 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 +C15770 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-18 +C15770 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15771 SMILE OC1Oc2cc(O)ccc2N(O)C1=O C8H7NO5 0 Marvin 26.1 7 2026-09-18 +C15771 InChI InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H C8H7NO5 0 Marvin 26.1 7 2026-09-18 +C15771 InChIKey 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InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24?,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 +C15798 InChIKey ZHZKWZJLUNXOSN-XMGFXUDASA-N Marvin 26.1 7 2026-09-18 +C15799 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-18 +C15799 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 +C15799 InChIKey WPHVOXMMNSLJSF-ZMTLGMMZSA-N Marvin 26.1 7 2026-09-18 +C15800 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 +C15800 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +C15800 InChIKey URNVSZVQLKHKDE-JSAMJCSDSA-N Marvin 26.1 7 2026-09-18 +C15801 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-18 +C15801 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 +C15801 InChIKey WPHVOXMMNSLJSF-ZWMDRRGSSA-N Marvin 26.1 7 2026-09-18 +C15802 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 +C15802 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 +C15802 InChIKey VXBLCLVRWCLEOX-GSAYFKJJSA-N Marvin 26.1 7 2026-09-18 +C15803 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-18 +C15803 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19?,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-18 +C15803 InChIKey CVXIEYXJQSRIAC-NVHAJTKRSA-N Marvin 26.1 7 2026-09-18 +C15808 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 +C15808 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +C15808 InChIKey MYWAIWDQTCHPTH-YCIQJMEESA-M Marvin 26.1 7 2026-09-18 +C15809 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-18 +C15809 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-18 +C15809 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15811 SMILE SC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 +C15812 SMILE SSC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +C15816 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 +C15816 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +C15816 InChIKey DBPZYKHQDWKORQ-PHTXCTJVSA-N Marvin 26.1 7 2026-09-18 +C15817 SMILE [Fe++].CC(SC[C@H]([NH3+])C([O-])=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)SC[C@H]([NH3+])C([O-])=O C40H46FeN6O8S2 0 Marvin 26.1 7 2026-09-18 +C15817 InChI InChI=1S/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26,43,45H,7-10,15-16,41-42H2,1-6H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54);/q;+2/p-2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 C40H46FeN6O8S2 0 Marvin 26.1 7 2026-09-18 +C15817 InChIKey HKXMBEMXHPNHCZ-KARXENAMSA-L Marvin 26.1 7 2026-09-18 +C15818 SMILE CCC(=O)C[C@H](O)[C@H](CCCC[C@@H](O)c1ccccc1)OC C18H28O4 0 Marvin 26.1 7 2026-09-18 +C15818 InChI InChI=1S/C18H28O4/c1-3-15(19)13-17(21)18(22-2)12-8-7-11-16(20)14-9-5-4-6-10-14/h4-6,9-10,16-18,20-21H,3,7-8,11-13H2,1-2H3/t16-,17+,18+/m1/s1 C18H28O4 0 Marvin 26.1 7 2026-09-18 +C15818 InChIKey OJOVKWRNDCVECM-SQNIBIBYSA-N Marvin 26.1 7 2026-09-18 +C15819 SMILE [Na+].CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC([O-])=N C56H65N9NaO23S -5 Marvin 26.1 7 2026-09-18 +C15819 InChI InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-6/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1 C56H65N9NaO23S -5 Marvin 26.1 7 2026-09-18 +C15819 InChIKey KOOAFHGJVIVFMZ-WZPXRXMFSA-H Marvin 26.1 7 2026-09-18 +C15820 SMILE N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O[*])[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[*])cc(O)cc3[C@H](NC7=O)C([O-])=O)c5O[*])c(Cl)c4)NC1=O)c2 C58H41Cl2N7O18 -1 Marvin 26.1 7 2026-09-18 +C15821 SMILE CCC[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C([O-])=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]1O C39H61NO14 0 Marvin 26.1 7 2026-09-18 +C15821 InChI InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1 C39H61NO14 0 Marvin 26.1 7 2026-09-18 +C15821 InChIKey AWGBZRVEGDNLDZ-JCUCCFEFSA-N Marvin 26.1 7 2026-09-18 +C15822 SMILE CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)O2)C([O-])=O C37H57NO14 0 Marvin 26.1 7 2026-09-18 +C15822 InChI InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,36+,37-/m1/s1 C37H57NO14 0 Marvin 26.1 7 2026-09-18 +C15822 InChIKey WENZSKRHIWIHNO-GWEXXVLASA-N Marvin 26.1 7 2026-09-18 +C15823 SMILE CO[C@H]1CC\C=C(/C)\C(\[O-])=[NH+]/c2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)\C=C(C)\[C@@H]1O)c2 C27H41NO6 0 Marvin 26.1 7 2026-09-18 +C15823 InChI InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/b17-8+,18-12+/t16-,19?,23+,24+,25+,26-/m1/s1 C27H41NO6 0 Marvin 26.1 7 2026-09-18 +C15823 InChIKey JUHXUUXMSBXUJZ-ISVCGJASSA-N Marvin 26.1 7 2026-09-18 +C15824 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CC(=O)OCC1=C(N2[C@H](SC1)[C@](N=C[O-])(N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C32H47N11O13S -4 Marvin 26.1 7 2026-09-18 +C15824 InChI InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)/p-4/t14-,15-,16-,18+,19-,20+,30+,32+/m0/s1 C32H47N11O13S -4 Marvin 26.1 7 2026-09-18 +C15824 InChIKey BGRDGTOTEZBYJX-LNMVFDGZSA-J Marvin 26.1 7 2026-09-18 +C15834 SMILE CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]4CC[C@](O)(CC)[C@H](C)O4)C(=O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C([O-])=O C43H69O11 -1 Marvin 26.1 7 2026-09-18 +C15834 InChI InChI=1S/C43H70O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-31,33-34,36-38,45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/p-1/t23-,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1 C43H69O11 -1 Marvin 26.1 7 2026-09-18 +C15834 InChIKey FBLJTCGAXDPRJH-BEXJWCDGSA-M Marvin 26.1 7 2026-09-18 +C15842 SMILE CC(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)\C=C(/C)\C=C\C=C\C=C\C=C\C(=O)C1=C([O-])C(CCC([O-])=O)N(C)C1=O C32H43NO9 -2 Marvin 26.1 7 2026-09-18 +C15842 InChI InChI=1S/C32H45NO9/c1-19(2)31(42-27-18-25(35)29(38)22(5)41-27)21(4)17-20(3)13-11-9-7-8-10-12-14-24(34)28-30(39)23(15-16-26(36)37)33(6)32(28)40/h7-14,17,19,21-23,25,27,29,31,35,38-39H,15-16,18H2,1-6H3,(H,36,37)/p-2/b9-7+,10-8+,13-11+,14-12+,20-17+/t21?,22-,23?,25+,27+,29-,31?/m1/s1 C32H43NO9 -2 Marvin 26.1 7 2026-09-18 +C15842 InChIKey ALLWPCYJUTZQBK-JGYQNBBASA-L Marvin 26.1 7 2026-09-18 +C15844 SMILE CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1OC1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1 C54H88O18 0 Marvin 26.1 7 2026-09-18 +C15844 InChI InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46?,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1 C54H88O18 0 Marvin 26.1 7 2026-09-18 +C15844 InChIKey OSERMIPXNLXAPD-FDPFXLBOSA-N Marvin 26.1 7 2026-09-18 +C15846 SMILE CO[C@H]1\C=C\CC\C=C\C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\C)=C\[C@H](C)C(=O)CCCC1CC([O-])=NC(=O)C1 C27H38NO7 -1 Marvin 26.1 7 2026-09-18 +C15846 InChI InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/p-1/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1 C27H38NO7 -1 Marvin 26.1 7 2026-09-18 +C15846 InChIKey TYTDEHCAAKKYOG-FEJRZXFSSA-M Marvin 26.1 7 2026-09-18 +C15847 SMILE CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@H]2CC[C@H](C)[C@H](O2)[C@@H](C)C([O-])=O)[C@@H](C)C[C@H]1C C47H81O14 -1 Marvin 26.1 7 2026-09-18 +C15847 InChI InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/p-1/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,42+,43-,44-,45+,46+,47+/m0/s1 C47H81O14 -1 Marvin 26.1 7 2026-09-18 +C15847 InChIKey XSBSGLXIQBCTKN-SARHNJKISA-M Marvin 26.1 7 2026-09-18 +C15850 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 +C15850 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 +C15850 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-18 +C15853 SMILE [NH3+]CCC\C=[NH+]\CCC[NH3+] C7H20N3 3 Marvin 26.1 7 2026-09-18 +C15853 InChI InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C7H20N3 3 Marvin 26.1 7 2026-09-18 +C15853 InChIKey YAVLYBVKPXLZEQ-UXBLZVDNSA-Q Marvin 26.1 7 2026-09-18 +C15854 SMILE [NH3+]CCC\C=[NH+]\CCCC[C@H](NC([*])=O)C(=O)N[*] C11H22N4O2 2 Marvin 26.1 7 2026-09-18 +C15857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-18 +C15857 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H60 0 Marvin 26.1 7 2026-09-18 +C15857 InChIKey BIWLELKAFXRPDE-ZURBLSRNSA-N Marvin 26.1 7 2026-09-18 +C15858 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +C15858 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H56 0 Marvin 26.1 7 2026-09-18 +C15858 InChIKey OAIJSZIZWZSQBC-BYUNHUQQSA-N Marvin 26.1 7 2026-09-18 +C15859 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H58O 0 Marvin 26.1 7 2026-09-18 +C15859 InChI InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H58O 0 Marvin 26.1 7 2026-09-18 +C15859 InChIKey DROCAXVXABCPBS-BXJPXMKJSA-N Marvin 26.1 7 2026-09-18 +C15860 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +C15860 InChI InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H56O 0 Marvin 26.1 7 2026-09-18 +C15860 InChIKey JLURGIFQNZBRAB-CJXMTMHDSA-N Marvin 26.1 7 2026-09-18 +C15861 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C46H68O6 0 Marvin 26.1 7 2026-09-18 +C15861 InChI InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1 C46H68O6 0 Marvin 26.1 7 2026-09-18 +C15861 InChIKey WWXDXMCAUBHMOT-JBFWJIDASA-N Marvin 26.1 7 2026-09-18 +C15864 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C47H67O7 0 Marvin 26.1 7 2026-09-18 +C15867 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-18 +C15867 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-18 +C15867 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-18 +C15870 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 +C15870 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 +C15870 InChIKey CNYVJTJLUKKCGM-RGGGOQHISA-N Marvin 26.1 7 2026-09-18 +C15874 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-18 +C15874 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-18 +C15874 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-18 +C15877 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O 0 Marvin 26.1 7 2026-09-18 +C15877 InChI InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H58O 0 Marvin 26.1 7 2026-09-18 +C15877 InChIKey OCDSWQXGIQUZCF-AGVJHCIFSA-N Marvin 26.1 7 2026-09-18 +C15878 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H60O2 0 Marvin 26.1 7 2026-09-18 +C15878 InChI InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H60O2 0 Marvin 26.1 7 2026-09-18 +C15878 InChIKey CGEVWQFVGBQXOA-WQMGISBJSA-N Marvin 26.1 7 2026-09-18 +C15879 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C41H58O2 0 Marvin 26.1 7 2026-09-18 +C15879 InChI InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +C15879 InChIKey SSZVJOJPPUPCBF-JARCNSDHSA-N Marvin 26.1 7 2026-09-18 +C15881 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC C42H60O2 0 Marvin 26.1 7 2026-09-18 +C15881 InChI InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H60O2 0 Marvin 26.1 7 2026-09-18 +C15881 InChIKey VAZQBTJCYODOSV-HZUCFJANSA-N Marvin 26.1 7 2026-09-18 +C15882 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O C27H46O2 0 Marvin 26.1 7 2026-09-18 +C15882 InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C15882 InChIKey GTWCNYRFOZKWTL-UOFXASEASA-N Marvin 26.1 7 2026-09-18 +C15883 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H48O2 0 Marvin 26.1 7 2026-09-18 +C15883 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +C15883 InChIKey SUFZKUBNOVDJRR-WGEODTKDSA-N Marvin 26.1 7 2026-09-18 +C15884 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-18 +C15884 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-18 +C15884 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 +C15885 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-18 +C15885 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-18 +C15885 InChIKey MNKGOUOMGDXWPK-YDDLGYPNSA-N Marvin 26.1 7 2026-09-18 +C15886 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H60O 0 Marvin 26.1 7 2026-09-18 +C15886 InChI InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H60O 0 Marvin 26.1 7 2026-09-18 +C15886 InChIKey DNWNJIQHOASZFU-VDCOAXMOSA-N Marvin 26.1 7 2026-09-18 +C15887 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H62O2 0 Marvin 26.1 7 2026-09-18 +C15887 InChI InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H62O2 0 Marvin 26.1 7 2026-09-18 +C15887 InChIKey HZZSQEYTDMZTNV-LPPVHDQUSA-N Marvin 26.1 7 2026-09-18 +C15888 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)OC C42H64O2 0 Marvin 26.1 7 2026-09-18 +C15888 InChI InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H64O2 0 Marvin 26.1 7 2026-09-18 +C15888 InChIKey LCTIOHZQWXQPIB-VYCPWLLESA-N Marvin 26.1 7 2026-09-18 +C15892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-18 +C15892 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-18 +C15892 InChIKey IWZRTQIXVDXLNL-PZKADDIDSA-N Marvin 26.1 7 2026-09-18 +C15895 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H62O 0 Marvin 26.1 7 2026-09-18 +C15895 InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 +C15895 InChIKey IUUXWKRRZDDNQG-JLKFYMEISA-N Marvin 26.1 7 2026-09-18 +C15898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 +C15898 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 +C15898 InChIKey IKOGZSUEGBDVQU-XZXJNJSQSA-N Marvin 26.1 7 2026-09-18 +C15900 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O 0 Marvin 26.1 7 2026-09-18 +C15900 InChI InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H60O 0 Marvin 26.1 7 2026-09-18 +C15900 InChIKey FJOCMTHZSURUFA-AXYGSFPTSA-N Marvin 26.1 7 2026-09-18 +C15902 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H62O2 0 Marvin 26.1 7 2026-09-18 +C15902 InChI InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H62O2 0 Marvin 26.1 7 2026-09-18 +C15902 InChIKey RCMFBNYLAQKETI-NMLMZKLPSA-N Marvin 26.1 7 2026-09-18 +C15903 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 +C15903 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +C15903 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +C15905 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H60O3 0 Marvin 26.1 7 2026-09-18 +C15905 InChI InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C41H60O3 0 Marvin 26.1 7 2026-09-18 +C15905 InChIKey RUIGAJAIJJUKFM-PZWPVEARSA-N Marvin 26.1 7 2026-09-18 +C15907 SMILE CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +C15907 InChI InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H58 0 Marvin 26.1 7 2026-09-18 +C15907 InChIKey QEGVGQAQPZTQFE-BXOLYSJBSA-N Marvin 26.1 7 2026-09-18 +C15908 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 +C15908 InChI InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H52 0 Marvin 26.1 7 2026-09-18 +C15908 InChIKey VJASLAGEYVTOGS-IQAIWTHGSA-N Marvin 26.1 7 2026-09-18 +C15910 SMILE CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H54 0 Marvin 26.1 7 2026-09-18 +C15910 InChI InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H54 0 Marvin 26.1 7 2026-09-18 +C15910 InChIKey QEIVSWXZEWDIPZ-IQAIWTHGSA-N Marvin 26.1 7 2026-09-18 +C15911 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H54O 0 Marvin 26.1 7 2026-09-18 +C15911 InChI InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H54O 0 Marvin 26.1 7 2026-09-18 +C15911 InChIKey RIDGLTKNIODKLC-YWCRMUQNSA-N Marvin 26.1 7 2026-09-18 +C15914 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C46H64O6 0 Marvin 26.1 7 2026-09-18 +C15914 InChI InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C46H64O6 0 Marvin 26.1 7 2026-09-18 +C15914 InChIKey GYOAOIUWKMSJGW-SAGFKILGSA-N Marvin 26.1 7 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C40H52O3 0 Marvin 26.1 7 2026-09-18 +C15967 InChI InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1 C40H52O3 0 Marvin 26.1 7 2026-09-18 +C15967 InChIKey OOUTWVMJGMVRQF-NWYYEFBESA-N Marvin 26.1 7 2026-09-18 +C15968 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +C15968 InChI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-18 +C15968 InChIKey YECXHLPYMXGEBI-ZNQVSPAOSA-N Marvin 26.1 7 2026-09-18 +C15969 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 +C15969 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 +C15969 InChIKey DHNSFMNURMJEQV-OIBMWOCGSA-N Marvin 26.1 7 2026-09-18 +C15970 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-18 +C15970 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-18 +C15970 InChIKey HLVPIMVSSMJFPS-VTEUUMMASA-N Marvin 26.1 7 2026-09-18 +C15971 SMILE C\C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C([O-])=O C15H21O5 -1 Marvin 26.1 7 2026-09-18 +C15971 InChI InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 C15H21O5 -1 Marvin 26.1 7 2026-09-18 +C15971 InChIKey XIVFQYWMMJWUCD-VSTJRZLJSA-M Marvin 26.1 7 2026-09-18 +C15972 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NOS2 0 Marvin 26.1 7 2026-09-18 +C15973 SMILE SCCC(S)CCCCC(=O)N[*] C8H16NOS2 0 Marvin 26.1 7 2026-09-18 +C15974 SMILE CC(C)CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C15974 InChI InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1 C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C15974 InChIKey OZAWOYZVNPQFFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15975 SMILE CC(C)CC(=O)SCCC(S)CCCCC(=O)N[*] C13H24NO2S2 0 Marvin 26.1 7 2026-09-18 +C15976 SMILE CC(C)C(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C16H25N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C15976 InChI InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p-1 C16H25N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C15976 InChIKey SSYCSHKTIOHFEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C15977 SMILE CC(C)C(=O)SCCC(S)CCCCC(=O)N[*] C12H22NO2S2 0 Marvin 26.1 7 2026-09-18 +C15978 SMILE CC[C@H](C)C(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C15978 InChI InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1/t10-,15?/m0/s1 C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 +C15978 InChIKey CUBSXOWPMAOFDG-MYHCZTBNSA-M Marvin 26.1 7 2026-09-18 +C15979 SMILE CC[C@H](C)C(=O)SCCC(S)CCCCC(=O)N[*] C13H24NO2S2 0 Marvin 26.1 7 2026-09-18 +C15980 SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C15980 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C15980 InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-18 +C15981 SMILE C\C(\C=C\C=C(/C)\C=C\C1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +C15981 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 +C15981 InChIKey ORAKUVXRZWMARG-DWADUKLPSA-N Marvin 26.1 7 2026-09-18 +C15985 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 +C15985 InChI InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 +C15985 InChIKey SRISWFJLVRCABV-HUXZXPIYSA-O Marvin 26.1 7 2026-09-18 +C15986 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1O C10H15N2O3 1 Marvin 26.1 7 2026-09-18 +C15986 InChI InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1 C10H15N2O3 1 Marvin 26.1 7 2026-09-18 +C15986 InChIKey JJJLAXLRPLCXNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C15987 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C15987 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +C15987 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15988 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +C15988 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +C15988 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +C15989 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-18 +C15989 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-18 +C15989 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 +C15990 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C15990 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C15990 InChIKey CTPQAXVNYGZUAJ-QWBQGLJISA-D Marvin 26.1 7 2026-09-18 +C15991 SMILE OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C15991 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +C15991 InChIKey CTPQAXVNYGZUAJ-UHFFFAOYSA-D Marvin 26.1 7 2026-09-18 +C15992 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +C15992 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +C15992 InChIKey PRYIJAGAEJZDBO-ZEQHCUNVSA-N Marvin 26.1 7 2026-09-18 +C15996 SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-18 +C15996 InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H4N5O -1 Marvin 26.1 7 2026-09-18 +C15996 InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C15997 SMILE [K+].[O-]C(=O)C1=NC(=O)NC([O-])=N1 C4HKN3O4 -1 Marvin 26.1 7 2026-09-18 +C15997 InChI InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-2 C4HKN3O4 -1 Marvin 26.1 7 2026-09-18 +C15997 InChIKey IAPCTXZQXAVYNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C15998 SMILE C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +C15998 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +C15998 InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N Marvin 26.1 7 2026-09-18 +C15999 SMILE C[S@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +C15999 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +C15999 InChIKey QEFRNWWLZKMPFJ-MFXDVPHUSA-N Marvin 26.1 7 2026-09-18 +C16001 SMILE [Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C26H21N5Na4O19S6 0 Marvin 26.1 7 2026-09-18 +C16001 InChI InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;; C26H21N5Na4O19S6 0 Marvin 26.1 7 2026-09-18 +C16001 InChIKey HFIYIRIMGZMCPC-YOLJWEMLSA-J Marvin 26.1 7 2026-09-18 +C16008 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C59H84N17O14 -5 Marvin 26.1 7 2026-09-18 +C16008 InChI InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/p-5/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C59H84N17O14 -5 Marvin 26.1 7 2026-09-18 +C16008 InChIKey GKCWYHPGFSRBQV-WRBAKOPXSA-I Marvin 26.1 7 2026-09-18 +C16011 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C22H34N10O15P2 0 Marvin 26.1 7 2026-09-18 +C16014 SMILE O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1 C14H12O 0 Marvin 26.1 7 2026-09-18 +C16014 InChI InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+ C14H12O 0 Marvin 26.1 7 2026-09-18 +C16014 InChIKey ARCJQKUWGAZPFX-OKILXGFUSA-N Marvin 26.1 7 2026-09-18 +C16015 SMILE O[C@@H]([C@H](O)c1ccccc1)c1ccccc1 C14H14O2 0 Marvin 26.1 7 2026-09-18 +C16015 InChI InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-18 +C16015 InChIKey IHPDTPWNFBQHEB-ZIAGYGMSSA-N Marvin 26.1 7 2026-09-18 +C16028 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +C16028 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C16028 InChIKey HMTAHNDPLDKYJT-CBBWQLFWSA-N Marvin 26.1 7 2026-09-18 +C16038 SMILE CN1C(=[NH2+])Nc2ncc(cc12)-c1ccccc1 C13H13N4 1 Marvin 26.1 7 2026-09-18 +C16038 InChI InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/p+1 C13H13N4 1 Marvin 26.1 7 2026-09-18 +C16038 InChIKey UQVKZNNCIHJZLS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16069 SMILE OC(CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +C16069 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +C16069 InChIKey CQQGIWJSICOUON-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16070 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-18 +C16070 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-18 +C16070 InChIKey ZULNQPCZALKHMF-LBZOJLJLSA-N Marvin 26.1 7 2026-09-18 +C16071 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 +C16071 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m0/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 +C16071 InChIKey CVZKYDYRJQYYDJ-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +C16072 SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 +C16074 SMILE N#CCc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-18 +C16074 InChI InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7N 0 Marvin 26.1 7 2026-09-18 +C16074 InChIKey SUSQOBVLVYHIEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16075 SMILE O\N=C/Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +C16075 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7- C8H9NO 0 Marvin 26.1 7 2026-09-18 +C16075 InChIKey CXISHLWVCSLKOJ-CLFYSBASSA-N Marvin 26.1 7 2026-09-18 +C16097 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@@H]([NH3+])Cc1cnc[n-]1)C(C)O)C(C)C)C([O-])=N C50H70N14O14S -10 Marvin 26.1 7 2026-09-18 +C16097 InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H13,53,54,55,56,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73,74,75,76,77,78)/p-10/t28?,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1 C50H70N14O14S -10 Marvin 26.1 7 2026-09-18 +C16097 InChIKey DFESOIRTXUAGGT-YRVBCFNBSA-D Marvin 26.1 7 2026-09-18 +C16098 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@H](CCSC)N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N C55H68N13O14S2 -11 Marvin 26.1 7 2026-09-18 +C16098 InChI InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/p-11/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 C55H68N13O14S2 -11 Marvin 26.1 7 2026-09-18 +C16098 InChIKey NHXYSAFTNPANFK-HDMCBQFHSA-C Marvin 26.1 7 2026-09-18 +C16108 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](C(C)C)C([O-])=N C44H64N15O9S -5 Marvin 26.1 7 2026-09-18 +C16108 InChI InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/p-5/t29-,30-,31+,32-,33-,36-/m0/s1 C44H64N15O9S -5 Marvin 26.1 7 2026-09-18 +C16108 InChIKey XJOQRTJDYAHKPY-YVWIMRNGSA-I Marvin 26.1 7 2026-09-18 +C16116 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +C16138 SMILE C[C@@H]1CC=N[C@H]1C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 +C16138 InChI InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m1/s1 C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 +C16138 InChIKey ZFOMKMMPBOQKMC-KXUCPTDWSA-M Marvin 26.1 7 2026-09-18 +C16141 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1 C15H24 0 Marvin 26.1 7 2026-09-18 +C16141 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C16141 InChIKey XMRKUJJDDKYUHV-DFSVIBJJSA-N Marvin 26.1 7 2026-09-18 +C16142 SMILE CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1 C15H24 0 Marvin 26.1 7 2026-09-18 +C16142 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C16142 InChIKey GAIBLDCXCZKKJE-RXJOXMPGSA-N Marvin 26.1 7 2026-09-18 +C16143 SMILE C[C@H]1CC\C=C(C)/CC[C@H](\C=C\1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +C16143 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6-/t13-,14+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C16143 InChIKey ZVZPKUXZGROCDB-BRNABIDRSA-N Marvin 26.1 7 2026-09-18 +C16144 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-18 +C16144 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-18 +C16144 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-18 +C16145 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-18 +C16145 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-18 +C16145 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-18 +C16146 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-18 +C16146 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-18 +C16146 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-18 +C16147 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H50O7 0 Marvin 26.1 7 2026-09-18 +C16147 InChI InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C36H50O7 0 Marvin 26.1 7 2026-09-18 +C16147 InChIKey ZBQZCMIYCTXPBB-GQBMLQGDSA-N Marvin 26.1 7 2026-09-18 +C16148 SMILE CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O C51H78O8 0 Marvin 26.1 7 2026-09-18 +C16148 InChI InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C51H78O8 0 Marvin 26.1 7 2026-09-18 +C16148 InChIKey PDOUICUKTQRPHO-MENSNCDRSA-N Marvin 26.1 7 2026-09-18 +C16149 SMILE [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 +C16149 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C11H6O5 -2 Marvin 26.1 7 2026-09-18 +C16149 InChIKey APKXMKWCGDBYNV-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 +C16150 SMILE C[NH+]1CCCC1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C16150 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C16150 InChIKey SNICXCGAKADSCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16151 SMILE CN1CCC=C1c1ccc(O)nc1O C10H12N2O2 0 Marvin 26.1 7 2026-09-18 +C16151 InChI InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14) C10H12N2O2 0 Marvin 26.1 7 2026-09-18 +C16151 InChIKey HYVACOFBTBHJLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16152 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 +C16152 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 +C16152 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +C16153 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 +C16153 InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 +C16153 InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-18 +C16154 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C16154 InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C16154 InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-18 +C16155 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C16155 InChI InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C16155 InChIKey URJZIQLTPCJVMW-QNSCKLTRSA-K Marvin 26.1 7 2026-09-18 +C16156 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-18 +C16156 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-18 +C16156 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-18 +C16157 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-18 +C16157 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-18 +C16157 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-18 +C16159 SMILE [O-]C(=O)CCC(C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +C16159 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +C16159 InChIKey NMUKFRCHLYPKSR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16160 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)S[*] C18H31OS 0 Marvin 26.1 7 2026-09-18 +C16161 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)S[*] C18H29OS 0 Marvin 26.1 7 2026-09-18 +C16162 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16162 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16162 InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-18 +C16163 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16163 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16163 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-18 +C16164 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16164 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16164 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 +C16165 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16165 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16165 InChIKey JWZLRYCDDXHXDL-LCMHIRPZSA-I Marvin 26.1 7 2026-09-18 +C16166 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16166 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16166 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 +C16167 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16167 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16167 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 +C16168 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16168 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16168 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 +C16169 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16169 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16169 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-18 +C16170 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16170 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16170 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 +C16171 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16171 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16171 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 +C16172 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16172 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16172 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 +C16173 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16173 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16173 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-18 +C16179 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16179 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16179 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 +C16180 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16180 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16180 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 +C16181 SMILE O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 +C16181 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6- C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 +C16181 InChIKey DOMHZVJNLCAZSA-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 +C16182 SMILE O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl C6H8Cl4O2 0 Marvin 26.1 7 2026-09-18 +C16182 InChI InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+ C6H8Cl4O2 0 Marvin 26.1 7 2026-09-18 +C16182 InChIKey HEKABVPXDRPMAT-HYDKFDCNSA-N Marvin 26.1 7 2026-09-18 +C16184 SMILE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C22H34O2 0 Marvin 26.1 7 2026-09-18 +C16184 InChI InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- C22H34O2 0 Marvin 26.1 7 2026-09-18 +C16184 InChIKey SSQPWTVBQMWLSZ-AAQCHOMXSA-N Marvin 26.1 7 2026-09-18 +C16185 SMILE CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C24H36O2 0 Marvin 26.1 7 2026-09-18 +C16185 InChI InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20- C24H36O2 0 Marvin 26.1 7 2026-09-18 +C16185 InChIKey ITNKVODZACVXDS-YNUSHXQLSA-N Marvin 26.1 7 2026-09-18 +C16186 SMILE OC(COP([O-])([O-])=O)[C@H]1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-18 +C16186 InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2?,5-/m1/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-18 +C16186 InChIKey KIENGQUGHPTFGC-DOAHDZERSA-K Marvin 26.1 7 2026-09-18 +C16187 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +C16187 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +C16187 InChIKey YZBBUYKPTHDZHF-BBRMVZONSA-N Marvin 26.1 7 2026-09-18 +C16188 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc([O-])ccc2C1=O C18H15O6 -1 Marvin 26.1 7 2026-09-18 +C16188 InChI InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3/p-1 C18H15O6 -1 Marvin 26.1 7 2026-09-18 +C16188 InChIKey IXZYJZHCXHSCDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16189 SMILE COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC C18H16O6 0 Marvin 26.1 7 2026-09-18 +C16189 InChI InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3 C18H16O6 0 Marvin 26.1 7 2026-09-18 +C16189 InChIKey WXQDWUQQAGHKOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16190 SMILE COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O C16H14O5 0 Marvin 26.1 7 2026-09-18 +C16190 InChI InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-18 +C16190 InChIKey PKQQPELXMZRYJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16191 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@@H]1O C24H21O12 -1 Marvin 26.1 7 2026-09-18 +C16191 InChI InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/p-1/t17-,21-,22+,23-,24-/m1/s1 C24H21O12 -1 Marvin 26.1 7 2026-09-18 +C16191 InChIKey MTXMHWSVSZKYBT-ASDZUOGYSA-M Marvin 26.1 7 2026-09-18 +C16192 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 +C16192 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/p-2/t16-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 +C16192 InChIKey FRAUJUKWSKMNJY-RSEYPYQYSA-L Marvin 26.1 7 2026-09-18 +C16193 SMILE [O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 +C16193 InChI InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 +C16193 InChIKey HEWDOWUUTBCVJP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16194 SMILE [O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 +C16194 InChI InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 +C16194 InChIKey FITZJYAVATZPMJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16195 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H22O10 0 Marvin 26.1 7 2026-09-18 +C16195 InChI InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 +C16195 InChIKey OZBAVEKZGSOMOJ-MIUGBVLSSA-N Marvin 26.1 7 2026-09-18 +C16196 SMILE Oc1ccc2cc(ccc2c1O)S([O-])(=O)=O C10H7O5S -1 Marvin 26.1 7 2026-09-18 +C16196 InChI InChI=1S/C10H8O5S/c11-9-4-1-6-5-7(16(13,14)15)2-3-8(6)10(9)12/h1-5,11-12H,(H,13,14,15)/p-1 C10H7O5S -1 Marvin 26.1 7 2026-09-18 +C16196 InChIKey BMLXRHYQPFZFNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16197 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 +C16197 InChI InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t18-,22-,23+,24-,25-/m1/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 +C16197 InChIKey OWMHCYFEIJPHFB-GOZZSVHWSA-M Marvin 26.1 7 2026-09-18 +C16198 SMILE Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O C10H6O7S -2 Marvin 26.1 7 2026-09-18 +C16198 InChI InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1- C10H6O7S -2 Marvin 26.1 7 2026-09-18 +C16198 InChIKey ZRICKMGOUHGYSD-IWQZZHSRSA-L Marvin 26.1 7 2026-09-18 +C16199 SMILE Oc1ccc(cc1C([O-])=O)S([O-])(=O)=O C7H4O6S -2 Marvin 26.1 7 2026-09-18 +C16199 InChI InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C7H4O6S -2 Marvin 26.1 7 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[O-]C(=O)\C=C1\C=CC=C\C\1=C/C(=O)C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 +C16214 InChI InChI=1S/C11H8O5/c12-9(11(15)16)5-7-3-1-2-4-8(7)6-10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b7-5+,8-6- C11H6O5 -2 Marvin 26.1 7 2026-09-18 +C16214 InChIKey BAPSHYICOLNVCF-YMBWGVAGSA-L Marvin 26.1 7 2026-09-18 +C16215 SMILE [O-]C(=O)C1C=CC=CC1C([O-])=O C8H6O4 -2 Marvin 26.1 7 2026-09-18 +C16215 InChI InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/p-2 C8H6O4 -2 Marvin 26.1 7 2026-09-18 +C16215 InChIKey OYUWHGGWLCJJNP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16216 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16216 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16216 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +C16217 SMILE CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16217 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16217 InChIKey WZMAIEGYXCOYSH-FWBOWLIOSA-I Marvin 26.1 7 2026-09-18 +C16218 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16218 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16218 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-18 +C16219 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)S[*] C18H33O2S 0 Marvin 26.1 7 2026-09-18 +C16220 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)S[*] C18H35O2S 0 Marvin 26.1 7 2026-09-18 +C16221 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)S[*] C18H33OS 0 Marvin 26.1 7 2026-09-18 +C16222 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C25H23O12 -1 Marvin 26.1 7 2026-09-18 +C16222 InChI InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-18 +C16222 InChIKey RDTAGQKYPGLCBK-GOZZSVHWSA-M Marvin 26.1 7 2026-09-18 +C16223 SMILE COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1 C22H24O9 0 Marvin 26.1 7 2026-09-18 +C16223 InChI InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 C22H24O9 0 Marvin 26.1 7 2026-09-18 +C16223 InChIKey PVEMGMOWXQUWRD-NJAOXFEXSA-N Marvin 26.1 7 2026-09-18 +C16224 SMILE COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1 C25H25O12 -1 Marvin 26.1 7 2026-09-18 +C16224 InChI InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/p-1/t15-,18+,21+,22-,23+,24-,25+/m0/s1 C25H25O12 -1 Marvin 26.1 7 2026-09-18 +C16224 InChIKey BQAJKXKYTQTBDK-PCHDOLKHSA-M Marvin 26.1 7 2026-09-18 +C16225 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1 C16H16O4 0 Marvin 26.1 7 2026-09-18 +C16225 InChI InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1 C16H16O4 0 Marvin 26.1 7 2026-09-18 +C16225 InChIKey XRVFNNUXNVWYTI-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +C16226 SMILE Oc1cc2OCOc2cc1C1=COc2cc([O-])ccc2C1=O C16H9O6 -1 Marvin 26.1 7 2026-09-18 +C16226 InChI InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +C16226 InChIKey WMDDXGLVVGBJSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16227 SMILE Oc1ccc2C(=O)[C@H](COc2c1)c1cc2OCOc2cc1O C16H12O6 0 Marvin 26.1 7 2026-09-18 +C16227 InChI InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-18 +C16227 InChIKey FAPWSAQOVOBPCP-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +C16228 SMILE Oc1ccc2C(=O)[C@@H](COc2c1)c1cc2OCOc2cc1O C16H12O6 0 Marvin 26.1 7 2026-09-18 +C16228 InChI InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1 C16H12O6 0 Marvin 26.1 7 2026-09-18 +C16228 InChIKey FAPWSAQOVOBPCP-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +C16229 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@H]3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-18 +C16229 InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 C16H12O5 0 Marvin 26.1 7 2026-09-18 +C16229 InChIKey HUKSJTUUSUGIDC-BDJLRTHQSA-N Marvin 26.1 7 2026-09-18 +C16230 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1 C16H12O6 0 Marvin 26.1 7 2026-09-18 +C16230 InChI InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-18 +C16230 InChIKey GLMPLZUBQDAZEN-CVEARBPZSA-N Marvin 26.1 7 2026-09-18 +C16231 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O C25H23O13 -1 Marvin 26.1 7 2026-09-18 +C16231 InChI InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 +C16231 InChIKey ZHXRWFOBROFZAC-LVYGOKBNSA-M Marvin 26.1 7 2026-09-18 +C16232 SMILE Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C16232 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2 C15H12O5 0 Marvin 26.1 7 2026-09-18 +C16232 InChIKey UABMFOBSIHSWFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16233 SMILE OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +C16233 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-18 +C16233 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16234 SMILE [O-]C(=O)c1ccccc1[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-18 +C16234 InChI InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-18 +C16234 InChIKey SLAMLWHELXOEJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16235 SMILE ONc1ccccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C16235 InChI InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +C16235 InChIKey JKRIWPXSEMPTNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16236 SMILE CCCCCCCC(=O)N[*] C8H16NO 0 Marvin 26.1 7 2026-09-18 +C16237 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NOS2 0 Marvin 26.1 7 2026-09-18 +C16238 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 +C16238 InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 +C16238 InChIKey QWEGOCJRZOKSOE-NLJBGGCZSA-N Marvin 26.1 7 2026-09-18 +C16239 SMILE [*]SC(=O)CCCCC1CCSS1 C8H13OS3 0 Marvin 26.1 7 2026-09-18 +C16240 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +C16241 SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 +C16241 InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 +C16241 InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +C16242 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 +C16242 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 +C16242 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-18 +C16243 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N\C(=C5/[NH+]=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C16243 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b25-15?,26-16?,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +C16243 InChIKey MAWUGWJFVSKHJQ-UHJIWUOVSA-H Marvin 26.1 7 2026-09-18 +C16244 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 +C16244 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 +C16244 InChIKey PMPVQIRORLICIO-HDPLZVLRSA-H Marvin 26.1 7 2026-09-18 +C16245 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C16245 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +C16245 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 +C16246 SMILE OC(=N)c1cc(Br)c([O-])c(Br)c1 C7H4Br2NO2 -1 Marvin 26.1 7 2026-09-18 +C16246 InChI InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)/p-1 C7H4Br2NO2 -1 Marvin 26.1 7 2026-09-18 +C16246 InChIKey GJLXTZOZEHWWTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16247 SMILE Oc1c(Br)cccc1Br C6H4Br2O 0 Marvin 26.1 7 2026-09-18 +C16247 InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H C6H4Br2O 0 Marvin 26.1 7 2026-09-18 +C16247 InChIKey SSIZLKDLDKIHEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16248 SMILE Oc1cc(Br)c(O)c(Br)c1 C6H4Br2O2 0 Marvin 26.1 7 2026-09-18 +C16248 InChI InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Br2O2 0 Marvin 26.1 7 2026-09-18 +C16248 InChIKey IELUPRVYGHTVHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16249 SMILE [O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O C6H3BrO5 -2 Marvin 26.1 7 2026-09-18 +C16249 InChI InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3BrO5 -2 Marvin 26.1 7 2026-09-18 +C16249 InChIKey BUEHDPHFFMWTBP-DAFODLJHSA-L Marvin 26.1 7 2026-09-18 +C16250 SMILE CN=NNc1[nH]cnc1C(N)=O C5H8N6O 0 Marvin 26.1 7 2026-09-18 +C16250 InChI InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9) C5H8N6O 0 Marvin 26.1 7 2026-09-18 +C16250 InChIKey MVBPAIHFZZKRGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16251 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 +C16251 InChI InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24?,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 +C16251 InChIKey ZHZKWZJLUNXOSN-KVMURHNPSA-N Marvin 26.1 7 2026-09-18 +C16252 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 +C16252 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +C16252 InChIKey UJGZOSZMMQGHPD-SBFVNBAVSA-N Marvin 26.1 7 2026-09-18 +C16253 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 +C16253 InChI InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 +C16253 InChIKey PCLHVGYGQYOJEF-DELKORAPSA-N Marvin 26.1 7 2026-09-18 +C16254 SMILE [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)N[*] C12H19NO4S2 -1 Marvin 26.1 7 2026-09-18 +C16255 SMILE CC(=O)SCCC(S)CCCCC(=O)N[*] C10H18NO2S2 0 Marvin 26.1 7 2026-09-18 +C16256 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16256 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16256 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 +C16257 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16257 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16257 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 +C16258 SMILE C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H42O4 0 Marvin 26.1 7 2026-09-18 +C16258 InChI InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H42O4 0 Marvin 26.1 7 2026-09-18 +C16258 InChIKey BMSROUVLRAQRBY-JLIFGLSWSA-N Marvin 26.1 7 2026-09-18 +C16259 SMILE C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H41O7S -1 Marvin 26.1 7 2026-09-18 +C16259 InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H41O7S -1 Marvin 26.1 7 2026-09-18 +C16259 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M Marvin 26.1 7 2026-09-18 +C16260 SMILE C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O6 0 Marvin 26.1 7 2026-09-18 +C16260 InChI InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H48O6 0 Marvin 26.1 7 2026-09-18 +C16260 InChIKey DIPHJTHZUWDJIK-JPLAUYQNSA-N Marvin 26.1 7 2026-09-18 +C16261 SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-18 +C16261 InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-18 +C16261 InChIKey JKUSPYUETNXNRO-OOQSZNCVSA-M Marvin 26.1 7 2026-09-18 +C16262 SMILE O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O C13H10O3 0 Marvin 26.1 7 2026-09-18 +C16262 InChI InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1 C13H10O3 0 Marvin 26.1 7 2026-09-18 +C16262 InChIKey CZWUUOGKBHOBEC-YPMHNXCESA-N Marvin 26.1 7 2026-09-18 +C16263 SMILE Oc1cccc(c1O)-c1ccccc1C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 +C16263 InChI InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C13H9O4 -1 Marvin 26.1 7 2026-09-18 +C16263 InChIKey ZEPICJFODWLEJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16264 SMILE O\C(=C\C=C/C(=O)c1ccccc1C([O-])=O)C([O-])=O C13H8O6 -2 Marvin 26.1 7 2026-09-18 +C16264 InChI InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3-,11-7+ C13H8O6 -2 Marvin 26.1 7 2026-09-18 +C16264 InChIKey LROHOEZLJWAKQY-TZFLZTJBSA-L Marvin 26.1 7 2026-09-18 +C16265 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +C16265 InChI InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/p-2/t4-,5-,6-,7+,8?/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 +C16265 InChIKey WHCJUIFHMJFEFZ-IYWGXSQHSA-L Marvin 26.1 7 2026-09-18 +C16266 SMILE O\C(C([O-])=O)=C(/Cl)\C=C/C=O C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C16266 InChI InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/p-1/b2-1-,5-4- C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C16266 InChIKey JLQFJRRWDWBGRV-OIFXTYEKSA-M Marvin 26.1 7 2026-09-18 +C16267 SMILE [O-]C(=O)C1CC1 C4H5O2 -1 Marvin 26.1 7 2026-09-18 +C16267 InChI InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2 -1 Marvin 26.1 7 2026-09-18 +C16267 InChIKey YMGUBTXCNDTFJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16268 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CC1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16268 InChI InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16268 InChIKey NCSHVCWGZZSPQT-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +C16269 SMILE C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24 0 Marvin 26.1 7 2026-09-18 +C16269 InChI InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C16269 InChIKey CYLSPJUZBPWJGC-ITDIGPHOSA-N Marvin 26.1 7 2026-09-18 +C16270 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H56O2 0 Marvin 26.1 7 2026-09-18 +C16270 InChI InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +C16270 InChIKey GOJQFVQXKNNAAY-XQHLYSSHSA-N Marvin 26.1 7 2026-09-18 +C16271 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O7 0 Marvin 26.1 7 2026-09-18 +C16271 InChI InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-24-37(5)23-13-21-35(3)19-10-11-29-40(32-47)30-16-27-38(6)25-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-11,13-16,18-19,21-27,29-30,32,41-45,48-51H,12,17,20,28,31,33H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29+/t41-,42-,43+,44-,45+/m1/s1 C46H66O7 0 Marvin 26.1 7 2026-09-18 +C16271 InChIKey KMCAYUSNEOYNIP-GFHGTIOLSA-N Marvin 26.1 7 2026-09-18 +C16272 SMILE CC(=O)CC(O)CC([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C16272 InChI InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +C16272 InChIKey APWDZEIBFNZVND-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16273 SMILE CC(=O)CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16273 InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16273 InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-I Marvin 26.1 7 2026-09-18 +C16274 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O C40H56O4 0 Marvin 26.1 7 2026-09-18 +C16274 InChI InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +C16274 InChIKey FREWEFHGNSZGSU-WICQBGSZSA-N Marvin 26.1 7 2026-09-18 +C16275 SMILE C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 +C16275 InChI InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 +C16275 InChIKey ZYYNEJWFGGVJQZ-ASFDWNNCSA-N Marvin 26.1 7 2026-09-18 +C16276 SMILE C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +C16276 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-18 +C16276 InChIKey QABFXOMOOYWZLZ-JLTXGRSLSA-N Marvin 26.1 7 2026-09-18 +C16277 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 +C16277 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +C16277 InChIKey KAWQESUNKWSPBA-NMWBISKFSA-N Marvin 26.1 7 2026-09-18 +C16278 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CCC(C)(C)OC C42H60O4 0 Marvin 26.1 7 2026-09-18 +C16278 InChI InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H60O4 0 Marvin 26.1 7 2026-09-18 +C16278 InChIKey YYCQFETXOGJFMD-IDPZBRFSSA-N Marvin 26.1 7 2026-09-18 +C16279 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 +C16279 InChI InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +C16279 InChIKey VOXGPKABGLVWPB-XBIRMVLJSA-N Marvin 26.1 7 2026-09-18 +C16280 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C41H54O2 0 Marvin 26.1 7 2026-09-18 +C16280 InChI InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C41H54O2 0 Marvin 26.1 7 2026-09-18 +C16280 InChIKey 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C27H22O18 -2 Marvin 26.1 7 2026-09-18 +C16290 InChIKey VXCZGIIAIJXTMN-WETICWMGSA-L Marvin 26.1 7 2026-09-18 +C16291 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +C16291 InChI InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+ C40H58 0 Marvin 26.1 7 2026-09-18 +C16291 InChIKey ZWHNFQQCBBBUHX-RQJQFHIYSA-N Marvin 26.1 7 2026-09-18 +C16292 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O22 0 Marvin 26.1 7 2026-09-18 +C16292 InChI InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O22 0 Marvin 26.1 7 2026-09-18 +C16292 InChIKey XSOXQXPLSCSJPY-DHHQULHESA-N Marvin 26.1 7 2026-09-18 +C16293 SMILE COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O22 0 Marvin 26.1 7 2026-09-18 +C16293 InChI InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O22 0 Marvin 26.1 7 2026-09-18 +C16293 InChIKey HSCDIYSCENTRGJ-KFKDDKPBSA-N Marvin 26.1 7 2026-09-18 +C16294 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O23 0 Marvin 26.1 7 2026-09-18 +C16294 InChI InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O23 0 Marvin 26.1 7 2026-09-18 +C16294 InChIKey YLRJRFOZRJMCAN-HELXGBBCSA-N Marvin 26.1 7 2026-09-18 +C16295 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O23 0 Marvin 26.1 7 2026-09-18 +C16295 InChI InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O23 0 Marvin 26.1 7 2026-09-18 +C16295 InChIKey BXEZTCOKOLHMKY-PJUZUSDESA-N Marvin 26.1 7 2026-09-18 +C16296 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H50O23 0 Marvin 26.1 7 2026-09-18 +C16296 InChI InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 C44H50O23 0 Marvin 26.1 7 2026-09-18 +C16296 InChIKey DGGWHUCHBQNSNH-OQRRKOMRSA-N Marvin 26.1 7 2026-09-18 +C16297 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C30H26O13 0 Marvin 26.1 7 2026-09-18 +C16297 InChI InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)29-23(12-18-20(34)10-17(32)11-22(18)41-29)42-30-28(39)27(38)26(37)24(43-30)13-40-25(36)8-2-14-1-7-19(33)21(35)9-14/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/t24-,26-,27+,28-,30-/m1/s1 C30H26O13 0 Marvin 26.1 7 2026-09-18 +C16297 InChIKey OUWGZZOPFVOIFO-SHPGVJHPSA-N Marvin 26.1 7 2026-09-18 +C16298 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OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +C16306 InChI InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +C16306 InChIKey SXYMMDGPXYVCER-WGNLCONDSA-N Marvin 26.1 7 2026-09-18 +C16307 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O17 0 Marvin 26.1 7 2026-09-18 +C16307 InChI InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-18 +C16307 InChIKey UYLDMCQVSGIZMI-ROOKUYIKSA-N Marvin 26.1 7 2026-09-18 +C16308 SMILE [O-]C(=O)CCCCCCCC\C=C\C([O-])=O C12H18O4 -2 Marvin 26.1 7 2026-09-18 +C16308 InChI InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7+ C12H18O4 -2 Marvin 26.1 7 2026-09-18 +C16308 InChIKey MAZWDMBCPDUFDJ-VQHVLOKHSA-L Marvin 26.1 7 2026-09-18 +C16309 SMILE [O-]C(=O)CCCCCCCC\C=C\C=O C12H19O3 -1 Marvin 26.1 7 2026-09-18 +C16309 InChI InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/b9-7+ C12H19O3 -1 Marvin 26.1 7 2026-09-18 +C16309 InChIKey INMKWUNQKOWGEZ-VQHVLOKHSA-M Marvin 26.1 7 2026-09-18 +C16310 SMILE CC\C=C/CC=O C6H10O 0 Marvin 26.1 7 2026-09-18 +C16310 InChI InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3- C6H10O 0 Marvin 26.1 7 2026-09-18 +C16310 InChIKey GXANMBISFKBPEX-ARJAWSKDSA-N Marvin 26.1 7 2026-09-18 +C16311 SMILE [O-]C(=O)CCCCCCC\C=C/CC=O C12H19O3 -1 Marvin 26.1 7 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InChI InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O20 0 Marvin 26.1 7 2026-09-18 +C16313 InChIKey IKPXCKVGTSPZDV-QHVGLBQHSA-N Marvin 26.1 7 2026-09-18 +C16314 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H40O22 0 Marvin 26.1 7 2026-09-18 +C16314 InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C33H40O22 0 Marvin 26.1 7 2026-09-18 +C16314 InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N Marvin 26.1 7 2026-09-18 +C16315 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +C16315 InChI InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +C16315 InChIKey PLKUTZNSKRWCCA-LTSKFBHWSA-N Marvin 26.1 7 2026-09-18 +C16316 SMILE CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16316 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16316 InChIKey KLLGGGQNRTVBSU-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 +C16317 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +C16317 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 +C16317 InChIKey ZNJFBWYDHIGLCU-QKMQQOOLSA-M Marvin 26.1 7 2026-09-18 +C16318 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-18 +C16318 InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-18 +C16318 InChIKey GEWDNTWNSAZUDX-KWKBKKAHSA-N Marvin 26.1 7 2026-09-18 +C16319 SMILE CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16319 InChI InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/p-1/b4-3-,11-9-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16319 InChIKey QWRJRLCIDLDGLM-GTTHPXIQSA-M Marvin 26.1 7 2026-09-18 +C16320 SMILE CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16320 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16320 InChIKey OYKAXBUWOIRLGF-VMBRNALUSA-M Marvin 26.1 7 2026-09-18 +C16321 SMILE CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C16321 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C16321 InChIKey RWKJTIHNYSIIHW-MEBVTJQTSA-M Marvin 26.1 7 2026-09-18 +C16322 SMILE [O-]C(=O)CCCCCCCC=O C9H15O3 -1 Marvin 26.1 7 2026-09-18 +C16322 InChI InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C9H15O3 -1 Marvin 26.1 7 2026-09-18 +C16322 InChIKey WLGDDELKYAWBBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16323 SMILE CC\C=C/C\C=C/CC=O C9H14O 0 Marvin 26.1 7 2026-09-18 +C16323 InChI InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- C9H14O 0 Marvin 26.1 7 2026-09-18 +C16323 InChIKey FIDBXHOCOXRPRO-CWWKMNTPSA-N Marvin 26.1 7 2026-09-18 +C16324 SMILE CC\C=C/C\C=C/C=C1\OC1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16324 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13- C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16324 InChIKey AAJODOMQIUQTFG-XAICKWAHSA-M Marvin 26.1 7 2026-09-18 +C16325 SMILE CC\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16325 InChI InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 +C16325 InChIKey IYEHRWJNUWAXAD-JMTMCXQRSA-M Marvin 26.1 7 2026-09-18 +C16326 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16326 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16326 InChIKey RIGGEAZDTKMXSI-MEBVTJQTSA-M Marvin 26.1 7 2026-09-18 +C16327 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16327 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16327 InChIKey JZIQDJLBFKTBAK-LLHOYASASA-I Marvin 26.1 7 2026-09-18 +C16328 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16328 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16328 InChIKey WDBPMRZYBZCIQE-DZXUBONNSA-I Marvin 26.1 7 2026-09-18 +C16329 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16329 InChI InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,25?,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16329 InChIKey PDDHCVXPABQISO-VKZQHDIOSA-I Marvin 26.1 7 2026-09-18 +C16330 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16330 InChI InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16330 InChIKey YYCCMACTOAJGGW-OZVHGMPNSA-I Marvin 26.1 7 2026-09-18 +C16331 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16331 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16331 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-18 +C16332 SMILE CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16332 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16332 InChIKey IEENEQSEOWXDQK-DIOAFZBUSA-I Marvin 26.1 7 2026-09-18 +C16333 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16333 InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,23?,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16333 InChIKey OMDQVIUYDJAWHX-GCCFKKQCSA-I Marvin 26.1 7 2026-09-18 +C16334 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16334 InChI InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16334 InChIKey ADGIRVMSHGGGHU-AZVXSVFWSA-I Marvin 26.1 7 2026-09-18 +C16335 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16335 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16335 InChIKey YYUZYSVPFVOYLB-RGUWMICCSA-I Marvin 26.1 7 2026-09-18 +C16336 SMILE CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16336 InChI InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16336 InChIKey QSAQFDYWYNLXEC-GUQXGGMCSA-I Marvin 26.1 7 2026-09-18 +C16337 SMILE CC\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16337 InChI InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,21?,22+,24-,28-,29-,30+,34-/m1/s1 C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16337 InChIKey YUFHOTSRMDFGNS-JLOQOMCUSA-I Marvin 26.1 7 2026-09-18 +C16338 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16338 InChI InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1 C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C16338 InChIKey QGJLCXXJEFRWHP-JQUKJZMASA-I Marvin 26.1 7 2026-09-18 +C16339 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16339 InChI InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1 C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16339 InChIKey WQKKCPPNDKSAIU-CBGYDUJUSA-I Marvin 26.1 7 2026-09-18 +C16340 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 +C16340 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-18 +C16340 InChIKey NMMZEYGYFYIADS-FOHJNKRASA-N Marvin 26.1 7 2026-09-18 +C16341 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C16341 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C16341 InChIKey BFDKCISGMFXZOW-KITAFTRQSA-M Marvin 26.1 7 2026-09-18 +C16342 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16342 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16342 InChIKey JQXGCBKGIBTCHY-KITAFTRQSA-M Marvin 26.1 7 2026-09-18 +C16343 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC=O C17H28O 0 Marvin 26.1 7 2026-09-18 +C16343 InChI InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- C17H28O 0 Marvin 26.1 7 2026-09-18 +C16343 InChIKey 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InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-,15-13- C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C16346 InChIKey PSQSSLVXOIJSMX-XAFOFORCSA-M Marvin 26.1 7 2026-09-18 +C16347 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@@H](O)C1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +C16347 InChI InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-18 +C16347 InChIKey GJFBHWJTMDTLNX-UWCSZFODSA-N Marvin 26.1 7 2026-09-18 +C16348 SMILE Cl\C=C/C=O C3H3ClO 0 Marvin 26.1 7 2026-09-18 +C16348 InChI InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1- C3H3ClO 0 Marvin 26.1 7 2026-09-18 +C16348 InChIKey ZSOPPQGHWJVKJB-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +C16349 SMILE OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O17 0 Marvin 26.1 7 2026-09-18 +C16349 InChI InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O17 0 Marvin 26.1 7 2026-09-18 +C16349 InChIKey GBDTYZCMNRLPES-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 +C16350 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O18 0 Marvin 26.1 7 2026-09-18 +C16350 InChI InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 +C16350 InChIKey NHTJKRAGLGHCLR-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 +C16351 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O19 0 Marvin 26.1 7 2026-09-18 +C16351 InChI InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O19 0 Marvin 26.1 7 2026-09-18 +C16351 InChIKey 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InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H46O25 0 Marvin 26.1 7 2026-09-18 +C16354 InChIKey BIBNUKILYWNEFA-XQCSBWSISA-N Marvin 26.1 7 2026-09-18 +C16355 SMILE Cn1c(O)nc2nc(O)nc(O)c12 C6H6N4O3 0 Marvin 26.1 7 2026-09-18 +C16355 InChI InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C6H6N4O3 0 Marvin 26.1 7 2026-09-18 +C16355 InChIKey YHNNPKUFPWLTOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16356 SMILE CN1C([O-])=Nc2nc(O)n(C)c2C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +C16356 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +C16356 InChIKey NOFNCLGCUJJPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16357 SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +C16357 InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +C16357 InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16358 SMILE CN1C([O-])=Nc2[nH]cnc2C1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +C16358 InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +C16358 InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16359 SMILE CN1C([O-])=Nc2[nH]c([O-])nc2C1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 +C16359 InChI InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 +C16359 InChIKey QFDRTQONISXGJA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16360 SMILE CN1c2nc(O)n(C)c2C([O-])=NC1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +C16360 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +C16360 InChIKey HMLZLHKHNBLLJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16361 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-18 +C16361 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-18 +C16361 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16362 SMILE C[NH+]=C([O-])N(C)C1N=C([O-])N(C)C1=O C7H11N4O3 -1 Marvin 26.1 7 2026-09-18 +C16362 InChI InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)/p-1 C7H11N4O3 -1 Marvin 26.1 7 2026-09-18 +C16362 InChIKey SUPBSHBVIKDGQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16363 SMILE CNC([O-])=[NH2+] C2H6N2O 0 Marvin 26.1 7 2026-09-18 +C16363 InChI InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) C2H6N2O 0 Marvin 26.1 7 2026-09-18 +C16363 InChIKey XGEGHDBEHXKFPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16364 SMILE CNC([O-])=[NH+]C C3H8N2O 0 Marvin 26.1 7 2026-09-18 +C16364 InChI InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-18 +C16364 InChIKey MGJKQDOBUOMPEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16365 SMILE CN1C([O-])=[NH+]C(N=C[O-])=C(N=C(C)[O-])C1=O C8H8N4O4 -2 Marvin 26.1 7 2026-09-18 +C16365 InChI InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)/p-2 C8H8N4O4 -2 Marvin 26.1 7 2026-09-18 +C16365 InChIKey RDZNZFGKEVDNPK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16366 SMILE CN1C([O-])=[NH+]C(N)=C(N=C(C)[O-])C1=O C7H9N4O3 -1 Marvin 26.1 7 2026-09-18 +C16366 InChI InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)/p-1 C7H9N4O3 -1 Marvin 26.1 7 2026-09-18 +C16366 InChIKey POQOTWQIYYNXAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16367 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O C30H26O15 0 Marvin 26.1 7 2026-09-18 +C16367 InChI InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/t23-,26-,27+,28-,30-/m1/s1 C30H26O15 0 Marvin 26.1 7 2026-09-18 +C16367 InChIKey CPESTIBYQUOXSA-LHRGPQAGSA-N Marvin 26.1 7 2026-09-18 +C16368 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C30H26O12 0 Marvin 26.1 7 2026-09-18 +C16368 InChI InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/t24-,26-,27+,28-,30-/m1/s1 C30H26O12 0 Marvin 26.1 7 2026-09-18 +C16368 InChIKey VZPBBOAZFCREMQ-SHPGVJHPSA-N Marvin 26.1 7 2026-09-18 +C16369 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C30H26O14 0 Marvin 26.1 7 2026-09-18 +C16369 InChI InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/t24-,26-,27+,28-,30-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-18 +C16369 InChIKey RTVUMLBJQCCROY-SHPGVJHPSA-N Marvin 26.1 7 2026-09-18 +C16370 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O C30H26O14 0 Marvin 26.1 7 2026-09-18 +C16370 InChI InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/t23-,26-,27+,28-,30-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-18 +C16370 InChIKey DHTPVCYNNWQRMN-LHRGPQAGSA-N Marvin 26.1 7 2026-09-18 +C16371 SMILE OC[C@H]1O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O18 0 Marvin 26.1 7 2026-09-18 +C16371 InChI InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 +C16371 InChIKey XVAALFVCJHPAIQ-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 +C16372 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O19 0 Marvin 26.1 7 2026-09-18 +C16372 InChI InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O19 0 Marvin 26.1 7 2026-09-18 +C16372 InChIKey DBWNTBWELCRVQD-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 +C16373 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O C30H28O20 -2 Marvin 26.1 7 2026-09-18 +C16373 InChI InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p-2/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1 C30H28O20 -2 Marvin 26.1 7 2026-09-18 +C16373 InChIKey QOHDMYMGZLODBT-HMYIHKNWSA-L Marvin 26.1 7 2026-09-18 +C16374 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16374 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16374 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-18 +C16375 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16375 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16375 InChIKey JJCGUWRDULVWQG-MOYVEXGTSA-I Marvin 26.1 7 2026-09-18 +C16376 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16376 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16376 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 +C16386 SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +C16386 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 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InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2-/t9-,11-,12-,15-/m1/s1 C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 +C16441 InChIKey IRILMCCKFANGJQ-BAJUWZQUSA-L Marvin 26.1 7 2026-09-18 +C16443 SMILE C\C(CO)=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +C16443 InChI InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +C16443 InChIKey HTDHRCLVWUEXIS-HNVSNYHQSA-N Marvin 26.1 7 2026-09-18 +C16444 SMILE Nc1ccc(cc1)-c1ccc(N)cc1 C12H12N2 0 Marvin 26.1 7 2026-09-18 +C16444 InChI InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 C12H12N2 0 Marvin 26.1 7 2026-09-18 +C16444 InChIKey HFACYLZERDEVSX-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 C15H23N5O5 0 Marvin 26.1 7 2026-09-18 +C16447 InChIKey DBVVQDGIJAUEAZ-YXYADJKSSA-N Marvin 26.1 7 2026-09-18 +C16448 SMILE CC(CCNc1nc[nH]c2ncnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +C16448 InChI InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +C16448 InChIKey QRZHDHJUYBONQQ-UFZVAZPKSA-N Marvin 26.1 7 2026-09-18 +C16449 SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O5 0 Marvin 26.1 7 2026-09-18 +C16449 InChI InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 +C16449 InChIKey GOSWTRUMMSCNCW-BAJUWZQUSA-N Marvin 26.1 7 2026-09-18 +C16450 SMILE C=CC=C C4H6 0 Marvin 26.1 7 2026-09-18 +C16450 InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H6 0 Marvin 26.1 7 2026-09-18 +C16450 InChIKey KAKZBPTYRLMSJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16452 SMILE O=NN1CCCC1c1cccnc1 C9H11N3O 0 Marvin 26.1 7 2026-09-18 +C16452 InChI InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 C9H11N3O 0 Marvin 26.1 7 2026-09-18 +C16452 InChIKey XKABJYQDMJTNGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16453 SMILE CN(CCCC(=O)c1cccnc1)N=O C10H13N3O2 0 Marvin 26.1 7 2026-09-18 +C16453 InChI InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 C10H13N3O2 0 Marvin 26.1 7 2026-09-18 +C16453 InChIKey FLAQQSHRLBFIEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16454 SMILE [Rn] Rn 0 Marvin 26.1 7 2026-09-18 +C16454 InChI InChI=1S/Rn Rn 0 Marvin 26.1 7 2026-09-18 +C16454 InChIKey SYUHGPGVQRZVTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16455 SMILE [224Ra] Ra 0 Marvin 26.1 7 2026-09-18 +C16455 InChI InChI=1S/Ra.2H/i1-2;; Ra 0 Marvin 26.1 7 2026-09-18 +C16455 InChIKey DQXWBJUMYKQGMA-XFAAJJICSA-N Marvin 26.1 7 2026-09-18 +C16456 SMILE [Ra] Ra 0 Marvin 26.1 7 2026-09-18 +C16456 InChI InChI=1S/Ra.2H Ra 0 Marvin 26.1 7 2026-09-18 +C16456 InChIKey DQXWBJUMYKQGMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16457 SMILE [228Ra] Ra 0 Marvin 26.1 7 2026-09-18 +C16457 InChI InChI=1S/Ra.2H/i1+2;; Ra 0 Marvin 26.1 7 2026-09-18 +C16457 InChIKey DQXWBJUMYKQGMA-AEAMRFAVSA-N Marvin 26.1 7 2026-09-18 +C16460 SMILE [Be] Be 0 Marvin 26.1 7 2026-09-18 +C16460 InChI InChI=1S/Be.2H Be 0 Marvin 26.1 7 2026-09-18 +C16460 InChIKey RWASOQSEFLDYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16461 SMILE CC(C)=CCC\C(C)=C\C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 +C16461 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+ C10H15O2 -1 Marvin 26.1 7 2026-09-18 +C16461 InChIKey ZHYZQXUYZJNEHD-VQHVLOKHSA-M Marvin 26.1 7 2026-09-18 +C16462 SMILE CC(CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 +C16462 InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C10H17O2 -1 Marvin 26.1 7 2026-09-18 +C16462 InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16463 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 +C16463 InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 +C16463 InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-18 +C16464 SMILE CC(CCC=C(C)C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16464 InChI InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16464 InChIKey VDDADDVBKMQECN-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 +C16465 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16465 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16465 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-18 +C16466 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16466 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16466 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +C16468 SMILE CC(C)=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16468 InChI InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b7-5+/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16468 InChIKey IFMYVRQEHQTINS-MEOYLLPMSA-I Marvin 26.1 7 2026-09-18 +C16469 SMILE CC(C)=CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16469 InChI InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16469 InChIKey OLZYNLSKRKFUJC-FPVIQYCMSA-I Marvin 26.1 7 2026-09-18 +C16470 SMILE CC(C)=CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16470 InChI InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16470 InChIKey BEYYLHUMFMWPLH-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +C16471 SMILE CC(C)=CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16471 InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C16471 InChIKey ZFKZVSUJTDSJEY-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +C16472 SMILE Oc1cccc(F)c1O C6H5FO2 0 Marvin 26.1 7 2026-09-18 +C16472 InChI InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-18 +C16472 InChIKey DXOSJQLIRGXWCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16473 SMILE Oc1ccc(F)cc1O C6H5FO2 0 Marvin 26.1 7 2026-09-18 +C16473 InChI InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-18 +C16473 InChIKey NFWGQJUHSAGJBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16474 SMILE [O-]C(=O)\C=C/C(/F)=C\C([O-])=O C6H3FO4 -2 Marvin 26.1 7 2026-09-18 +C16474 InChI InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H3FO4 -2 Marvin 26.1 7 2026-09-18 +C16474 InChIKey OZSAECPLLVFZIE-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 +C16475 SMILE [O-]C(=O)\C=C/C=C(/F)C([O-])=O C6H3FO4 -2 Marvin 26.1 7 2026-09-18 +C16475 InChI InChI=1S/C6H5FO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3FO4 -2 Marvin 26.1 7 2026-09-18 +C16475 InChIKey PTYIDKBTGREHJW-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 +C16476 SMILE [O-]C(=O)CC1(F)OC(=O)C=C1 C6H4FO4 -1 Marvin 26.1 7 2026-09-18 +C16476 InChI InChI=1S/C6H5FO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 C6H4FO4 -1 Marvin 26.1 7 2026-09-18 +C16476 InChIKey JWTRAEIUKUKVDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16477 SMILE [O-]C(=O)C(F)C1OC(=O)C=C1 C6H4FO4 -1 Marvin 26.1 7 2026-09-18 +C16477 InChI InChI=1S/C6H5FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1 C6H4FO4 -1 Marvin 26.1 7 2026-09-18 +C16477 InChIKey YVULEJQYAMRENW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16478 SMILE O[C@H]1C(F)=CC=C[C@]1(O)C([O-])=O C7H6FO4 -1 Marvin 26.1 7 2026-09-18 +C16478 InChI InChI=1S/C7H7FO4/c8-4-2-1-3-7(12,5(4)9)6(10)11/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C7H6FO4 -1 Marvin 26.1 7 2026-09-18 +C16478 InChIKey QDUOLNJDJPSHJC-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-18 +C16502 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-18 +C16503 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-18 +C16503 InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ C16H26O2 0 Marvin 26.1 7 2026-09-18 +C16503 InChIKey NWKXNIPBVLQYAB-VDQVFBMKSA-N Marvin 26.1 7 2026-09-18 +C16504 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-18 +C16504 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-18 +C16504 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-18 +C16505 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H](O)C(C)(C)O C16H28O4 0 Marvin 26.1 7 2026-09-18 +C16505 InChI InChI=1S/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m0/s1 C16H28O4 0 Marvin 26.1 7 2026-09-18 +C16505 InChIKey MBJDYYPZJXVUHJ-RATZTOCSSA-N Marvin 26.1 7 2026-09-18 +C16506 SMILE C\C(CC[C@H](O)C(C)(C)O)=C/CC\C(C)=C\C([O-])=O C15H25O4 -1 Marvin 26.1 7 2026-09-18 +C16506 InChI InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/p-1/b11-6+,12-10+/t13-/m0/s1 C15H25O4 -1 Marvin 26.1 7 2026-09-18 +C16506 InChIKey UULZSWLWBGEDTD-WGRJTNITSA-M Marvin 26.1 7 2026-09-18 +C16507 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H](OP([O-])([O-])=O)C(C)(C)O C16H27O7P -2 Marvin 26.1 7 2026-09-18 +C16507 InChI InChI=1S/C16H29O7P/c1-12(7-6-8-13(2)11-15(17)22-5)9-10-14(16(3,4)18)23-24(19,20)21/h7,11,14,18H,6,8-10H2,1-5H3,(H2,19,20,21)/p-2/b12-7+,13-11+/t14-/m0/s1 C16H27O7P -2 Marvin 26.1 7 2026-09-18 +C16507 InChIKey JDMJTZPURCXYDX-RATZTOCSSA-L Marvin 26.1 7 2026-09-18 +C16508 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1O[C@]1(C)CO C16H26O4 0 Marvin 26.1 7 2026-09-18 +C16508 InChI InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1 C16H26O4 0 Marvin 26.1 7 2026-09-18 +C16508 InChIKey SQVPMPJSJJNPOS-TWAVMNLWSA-N Marvin 26.1 7 2026-09-18 +C16509 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O3 0 Marvin 26.1 7 2026-09-18 +C16509 InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 +C16509 InChIKey AJPPBYXIXOLGAV-QHKDMNIJSA-N Marvin 26.1 7 2026-09-18 +C16511 SMILE [NH3+][C@@H](CCS([O-])(=O)=O)C([O-])=O C4H8NO5S -1 Marvin 26.1 7 2026-09-18 +C16511 InChI InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1 C4H8NO5S -1 Marvin 26.1 7 2026-09-18 +C16511 InChIKey VBOQYPQEPHKASR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C16512 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-18 +C16512 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-18 +C16512 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16513 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 +C16513 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-18 +C16513 InChIKey YUFFSWGQGVEMMI-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +C16516 SMILE ON=C([S-])Cc1c[nH]c2ccccc12 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 +C16516 InChI InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 +C16516 InChIKey NPTAQBFHUNRJAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16517 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 +C16517 InChI InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 +C16517 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-18 +C16518 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=O C13H15N3O3S 0 Marvin 26.1 7 2026-09-18 +C16518 InChI InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1 C13H15N3O3S 0 Marvin 26.1 7 2026-09-18 +C16518 InChIKey GREVXYZKHGJYAU-HPCMQXCGSA-N Marvin 26.1 7 2026-09-18 +C16519 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-18 +C16519 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-18 +C16519 InChIKey XYCATPIYKOARSZ-OAIFWDMCSA-K Marvin 26.1 7 2026-09-18 +C16520 SMILE CCCCCC\C=C/CCCCCCCC(=O)S[*] C16H29OS 0 Marvin 26.1 7 2026-09-18 +C16521 SMILE CC(=C)C=C C5H8 0 Marvin 26.1 7 2026-09-18 +C16521 InChI InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C5H8 0 Marvin 26.1 7 2026-09-18 +C16521 InChIKey RRHGJUQNOFWUDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16522 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 +C16522 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-18 +C16522 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +C16523 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 +C16523 InChI InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 +C16523 InChIKey YNAFMBLTFSPCAE-ZPROQBANSA-O Marvin 26.1 7 2026-09-18 +C16524 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 +C16524 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32?,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 +C16524 InChIKey DLACRDONFBNRSP-UHTFTNQHSA-O Marvin 26.1 7 2026-09-18 +C16525 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 +C16525 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 +C16525 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +C16526 SMILE CCCCCCCC\C=C/CCCCCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 +C16526 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C20H37O2 -1 Marvin 26.1 7 2026-09-18 +C16526 InChIKey BITHHVVYSMSWAG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +C16527 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 +C16527 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 +C16527 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +C16528 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16528 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16528 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 +C16529 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16529 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16529 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 +C16530 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16530 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16530 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 +C16531 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16531 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16531 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 +C16532 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16532 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16532 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 +C16533 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O C22H39O2 -1 Marvin 26.1 7 2026-09-18 +C16533 InChI InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C22H39O2 -1 Marvin 26.1 7 2026-09-18 +C16533 InChIKey HVGRZDASOHMCSK-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +C16534 SMILE CC\C=C\C\C=C\C\C=C\CCCCCCCCCCCC([O-])=O C22H37O2 -1 Marvin 26.1 7 2026-09-18 +C16534 InChI InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/p-1/b4-3+,7-6+,10-9+ C22H37O2 -1 Marvin 26.1 7 2026-09-18 +C16534 InChIKey WBBQTNCISCKUMU-IUQGRGSQSA-M Marvin 26.1 7 2026-09-18 +C16535 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +C16535 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +C16535 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16536 SMILE CCCCCCC\C=C\CCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 +C16536 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/p-1/b9-8+ C17H31O2 -1 Marvin 26.1 7 2026-09-18 +C16536 InChIKey QSBYPNXLFMSGKH-CMDGGOBGSA-M Marvin 26.1 7 2026-09-18 +C16537 SMILE CCCCCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 +C16537 InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 +C16537 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16538 SMILE OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +C16538 InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +C16538 InChIKey MPCAJMNYNOGXPB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 +C16540 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 +C16540 InChI InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,36-37,40H,1,8-10,14H2,2-6H3,(H,41,42);/q;+2/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;/t16-,20-,31+;/m0./s1 C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 +C16540 InChIKey XSCIIJKYKQTGAH-YYYKKKMMSA-M Marvin 26.1 7 2026-09-18 +C16541 SMILE [Mg++].CCC1=C2C=C3N=C4\C([C@@H](C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(C=C4[N-]C(=CC(=[NH+]2)C1=C[O-])C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 +C16541 InChI InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-1/t16-,20-,31+;/m0./s1 C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 +C16541 InChIKey QPDWBRHRBKXUNS-IEEIVXFASA-M Marvin 26.1 7 2026-09-18 +C16542 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH2+]CCCCC([O-])=O)cc12 C33H38N4O8 0 Marvin 26.1 7 2026-09-18 +C16542 InChI InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1 C33H38N4O8 0 Marvin 26.1 7 2026-09-18 +C16542 InChIKey BSVVZICJFYZDJJ-XIFFEERXSA-N Marvin 26.1 7 2026-09-18 +C16543 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC([NH3+])CC3)cc12 C28H31N4O6 1 Marvin 26.1 7 2026-09-18 +C16543 InChI InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/p+1/t28-/m0/s1 C28H31N4O6 1 Marvin 26.1 7 2026-09-18 +C16543 InChIKey APWFTHDYKJHNEV-NDEPHWFRSA-O Marvin 26.1 7 2026-09-18 +C16544 SMILE CC(O)C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)\c1ccccc1 C26H30NO2 1 Marvin 26.1 7 2026-09-18 +C16544 InChI InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/p+1/b26-25- C26H30NO2 1 Marvin 26.1 7 2026-09-18 +C16544 InChIKey BPHFBQJMFWCHGH-QPLCGJKRSA-O Marvin 26.1 7 2026-09-18 +C16545 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1 C26H29NO2 0 Marvin 26.1 7 2026-09-18 +C16545 InChI InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25- C26H29NO2 0 Marvin 26.1 7 2026-09-18 +C16545 InChIKey YAASNACECBQAFW-QPLCGJKRSA-N Marvin 26.1 7 2026-09-18 +C16546 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 C25H28NO 1 Marvin 26.1 7 2026-09-18 +C16546 InChI InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/p+1/b25-24- C25H28NO 1 Marvin 26.1 7 2026-09-18 +C16546 InChIKey NYDCDZSEEAUOHN-IZHYLOQSSA-O Marvin 26.1 7 2026-09-18 +C16547 SMILE CC\C(=C(/c1ccc(O)cc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 C25H28NO2 1 Marvin 26.1 7 2026-09-18 +C16547 InChI InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/p+1/b25-24- C25H28NO2 1 Marvin 26.1 7 2026-09-18 +C16547 InChIKey MHJBZVSGOZTKRH-IZHYLOQSSA-O Marvin 26.1 7 2026-09-18 +C16548 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH3+])cc1)c1ccccc1 C24H26NO 1 Marvin 26.1 7 2026-09-18 +C16548 InChI InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/p+1/b24-23- C24H26NO 1 Marvin 26.1 7 2026-09-18 +C16548 InChIKey MCJKBWHDNUSJLW-VHXPQNKSSA-O Marvin 26.1 7 2026-09-18 +C16549 SMILE C[NH2+]CCOc1ccc(cc1)C(=C(\C(C)O)c1ccccc1)\c1ccccc1 C25H28NO2 1 Marvin 26.1 7 2026-09-18 +C16549 InChI InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/p+1/b25-24- C25H28NO2 1 Marvin 26.1 7 2026-09-18 +C16549 InChIKey GREXPZNIZPCGIV-IZHYLOQSSA-O Marvin 26.1 7 2026-09-18 +C16550 SMILE ClCCNP1(=O)NCCCO1 C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 +C16550 InChI InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9) C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 +C16550 InChIKey DZKGMGPLDJOVCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16551 SMILE NP(=O)(OCCCO)N(CCCl)CCCl C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16551 InChI InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13) C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16551 InChIKey BZGFIGVSVQRQBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16552 SMILE ClCC[NH2+]CCCl C4H10Cl2N 1 Marvin 26.1 7 2026-09-18 +C16552 InChI InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1 C4H10Cl2N 1 Marvin 26.1 7 2026-09-18 +C16552 InChIKey TXFLGZOGNOOEFZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16553 SMILE OC1CCOP(=O)(NCCCl)N1CCCl C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16553 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16553 InChIKey JHUJMHKRHQPBRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16554 SMILE ClCCNP1(=O)OCCC(=O)N1CCCl C7H13Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16554 InChI InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13) C7H13Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16554 InChIKey PEZLCTIXHCOEOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16555 SMILE NP1(=O)OCCCN1CCCl C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 +C16555 InChI InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9) C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 +C16555 InChIKey ROGLJLJCDSTWBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16556 SMILE ClCCNP(=O)(NCCCl)OCCC=O C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16556 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16556 InChIKey IPTJZZUYNOWWHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16557 SMILE [O-]C(=O)CCOP(=O)(NCCCl)NCCCl C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-18 +C16557 InChI InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)/p-1 C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-18 +C16557 InChIKey DNDBVHDNSYHKLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16558 SMILE OCCCOP(=O)(NCCCl)NCCCl C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16558 InChI InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13) C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 +C16558 InChIKey JOAQXFLTMDRBOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16559 SMILE [O-]P(=O)(NCCCl)NCCCl C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-18 +C16559 InChI InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/p-1 C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-18 +C16559 InChIKey BKCJZNIZRWYHBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16560 SMILE CC[NH+](CC)CC([O-])=[NH+]c1c(C)ccc(O)c1C C14H23N2O2 1 Marvin 26.1 7 2026-09-18 +C16560 InChI InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)/p+1 C14H23N2O2 1 Marvin 26.1 7 2026-09-18 +C16560 InChIKey PMGUCIDDSCRAMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16561 SMILE CC[NH2+]CC([O-])=[NH+]c1c(C)cccc1C C12H19N2O 1 Marvin 26.1 7 2026-09-18 +C16561 InChI InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)/p+1 C12H19N2O 1 Marvin 26.1 7 2026-09-18 +C16561 InChIKey WRMRXPASUROZGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16562 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C20H41N7O5S 0 Marvin 26.1 7 2026-09-18 +C16562 InChI InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t15-,16-/m0/s1 C20H41N7O5S 0 Marvin 26.1 7 2026-09-18 +C16562 InChIKey JMWFFJATYDQZCI-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 +C16563 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C30H52N10O10S2 -4 Marvin 26.1 7 2026-09-18 +C16563 InChI InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p-4/t19-,20-,21-,22-/m0/s1 C30H52N10O10S2 -4 Marvin 26.1 7 2026-09-18 +C16563 InChIKey DTLYCKOAJLQYOS-CMOCDZPBSA-J Marvin 26.1 7 2026-09-18 +C16564 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C1[O-])C([O-])=O C30H50N10O10S2 -4 Marvin 26.1 7 2026-09-18 +C16564 InChI InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p-4/t19-,20-,21-,22-/m0/s1 C30H50N10O10S2 -4 Marvin 26.1 7 2026-09-18 +C16564 InChIKey DPWWQTWIXQZMCE-CMOCDZPBSA-J Marvin 26.1 7 2026-09-18 +C16565 SMILE [NH3+]CCCCC[NH2+]CCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 +C16565 InChI InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 +C16565 InChIKey QZBYOYPROVGOGE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C16566 SMILE [NH3+]CCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C18H35N6O5S -1 Marvin 26.1 7 2026-09-18 +C16566 InChI InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/p-1/t13-,14-/m0/s1 C18H35N6O5S -1 Marvin 26.1 7 2026-09-18 +C16566 InChIKey OPWUFXYXNVOKQD-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +C16567 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C28H46N9O10S2 -5 Marvin 26.1 7 2026-09-18 +C16567 InChI InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p-5/t17-,18-,19-,20-/m0/s1 C28H46N9O10S2 -5 Marvin 26.1 7 2026-09-18 +C16567 InChIKey XMVRDWGUVWNOBX-MUGJNUQGSA-I Marvin 26.1 7 2026-09-18 +C16568 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCCN=C([O-])CN=C1[O-])C([O-])=O C28H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 +C16568 InChI InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p-5/t17-,18-,19-,20-/m0/s1 C28H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 +C16568 InChIKey RNFGJWAPSRFYAS-MUGJNUQGSA-I Marvin 26.1 7 2026-09-18 +C16569 SMILE Cc1cccc(C)c1[NH+]=C([O-])C[NH3+] C10H15N2O 1 Marvin 26.1 7 2026-09-18 +C16569 InChI InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +C16569 InChIKey IXYVBZOSGGJWCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16570 SMILE Cc1cc(O)cc(C)c1N C8H11NO 0 Marvin 26.1 7 2026-09-18 +C16570 InChI InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-18 +C16570 InChIKey GCWYXRHXGLFVFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16571 SMILE Cc1cccc(C([O-])=O)c1N C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C16571 InChI InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +C16571 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16572 SMILE CC[NH2+]CC([O-])=[NH+]c1c(C)ccc(O)c1C C12H19N2O2 1 Marvin 26.1 7 2026-09-18 +C16572 InChI InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)/p+1 C12H19N2O2 1 Marvin 26.1 7 2026-09-18 +C16572 InChIKey YITCMQBVWIHTTA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16573 SMILE CCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)ccc(O)c1C C17H27N2O2 1 Marvin 26.1 7 2026-09-18 +C16573 InChI InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1 C17H27N2O2 1 Marvin 26.1 7 2026-09-18 +C16573 InChIKey IXOVDWXTIIYVOJ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C16574 SMILE CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C C17H27N2O2 1 Marvin 26.1 7 2026-09-18 +C16574 InChI InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/p+1/t15-/m0/s1 C17H27N2O2 1 Marvin 26.1 7 2026-09-18 +C16574 InChIKey BWDXZCNWLNJBBI-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +C16575 SMILE Cc1cccc(C)c1[NH+]=C([O-])[C@@H]1CCCC[NH2+]1 C14H21N2O 1 Marvin 26.1 7 2026-09-18 +C16575 InChI InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1/t12-/m0/s1 C14H21N2O 1 Marvin 26.1 7 2026-09-18 +C16575 InChIKey SILRCGDPZGQJOQ-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +C16576 SMILE COc1ccc2C[C@H]3[NH2+]CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +C16576 InChI InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/p+1/t10-,11+,12-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +C16576 InChIKey HKOIXWVRNLGFOR-KOFBORESSA-O Marvin 26.1 7 2026-09-18 +C16577 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C24H29NO9 0 Marvin 26.1 7 2026-09-18 +C16577 InChI InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1 C24H29NO9 0 Marvin 26.1 7 2026-09-18 +C16577 InChIKey CRWVOYRJXPDBPM-HSCJLHHPSA-N Marvin 26.1 7 2026-09-18 +C16578 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)ccc5O C23H27NO9 0 Marvin 26.1 7 2026-09-18 +C16578 InChI InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1 C23H27NO9 0 Marvin 26.1 7 2026-09-18 +C16578 InChIKey GNJCUHZOSOYIEC-GAROZEBRSA-N Marvin 26.1 7 2026-09-18 +C16579 SMILE [O-]C(=O)CC\C(=C/C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +C16579 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 +C16579 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 +C16581 SMILE O[C@@H]1C(O)C([*])OC(=O)[C@H]1O C5H7O5 0 Marvin 26.1 7 2026-09-18 +C16582 SMILE OC(COC([O-])=N)(COC([O-])=N)c1ccccc1 C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 +C16582 InChI InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)/p-2 C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 +C16582 InChIKey VTXNIAJKDLEHGX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16583 SMILE OC(CCCC([O-])=O)(CC([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-18 +C16583 InChI InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-18 +C16583 InChIKey LOUWLTSPEXZLSA-MRVPVSSYSA-K Marvin 26.1 7 2026-09-18 +C16584 SMILE Oc1ccc(cc1)C(COC([O-])=N)COC([O-])=N C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 +C16584 InChI InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)/p-2 C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 +C16584 InChIKey PXBZEVLDFAKFLV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16586 SMILE OCC(COC([O-])=N)c1ccccc1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +C16586 InChI InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)/p-1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +C16586 InChIKey JQVQIZWJBLGVRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16587 SMILE [O-]C(=N)OCC(C=O)c1ccccc1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 +C16587 InChI InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 +C16587 InChIKey XUCMSYZLYLONTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16588 SMILE [O-]C(=O)CCCCC(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C16588 InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C16588 InChIKey HABHUTWTLGRDDU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16589 SMILE [O-]C(=O)CCCCCC(=O)C([O-])=O C8H10O5 -2 Marvin 26.1 7 2026-09-18 +C16589 InChI InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2 C8H10O5 -2 Marvin 26.1 7 2026-09-18 +C16589 InChIKey HAGOOZVJLSSXGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16590 SMILE [O-]C(=O)CCCCCC=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 +C16590 InChI InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)/p-1 C7H11O3 -1 Marvin 26.1 7 2026-09-18 +C16590 InChIKey OOFMTFUTWFAVGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16591 SMILE [O-]C(=N)OCC(C([O-])=O)c1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +C16591 InChI InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +C16591 InChIKey AYRIVCKWIAUVOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16592 SMILE C=C(C=O)c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-18 +C16592 InChI InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2 C9H8O 0 Marvin 26.1 7 2026-09-18 +C16592 InChIKey ZFBRJUBOJXNIQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16593 SMILE [O-]C(=O)CCCCCCS C7H13O2S -1 Marvin 26.1 7 2026-09-18 +C16593 InChI InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1 C7H13O2S -1 Marvin 26.1 7 2026-09-18 +C16593 InChIKey AZJTUYPIWZAMTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16594 SMILE C[C@@H](O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H19NO4S -2 Marvin 26.1 7 2026-09-18 +C16594 InChI InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/p-2/t8-,10+/m1/s1 C11H19NO4S -2 Marvin 26.1 7 2026-09-18 +C16594 InChIKey MZUIODFZFFPDDR-SCZZXKLOSA-L Marvin 26.1 7 2026-09-18 +C16595 SMILE OC1N=C([O-])OCC1c1ccccc1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 +C16595 InChI InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 +C16595 InChIKey XZZMJRBYVRSAOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16596 SMILE OC1=NC(=O)OCC1c1ccccc1 C10H9NO3 0 Marvin 26.1 7 2026-09-18 +C16596 InChI InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) C10H9NO3 0 Marvin 26.1 7 2026-09-18 +C16596 InChIKey YPIQXPKZXKWWSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16597 SMILE O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-18 +C16597 InChI InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-18 +C16597 InChIKey KVEBLTAWTCBJNF-UJURSFKZSA-K Marvin 26.1 7 2026-09-18 +C16598 SMILE OC(CCCCC([O-])=O)(CC([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-18 +C16598 InChI InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-18 +C16598 InChIKey YNPKOQYWJZNZGP-SECBINFHSA-K Marvin 26.1 7 2026-09-18 +C16600 SMILE O[C@H]([C@H](CCCCC([O-])=O)C([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-18 +C16600 InChI InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3/t5-,7+/m0/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-18 +C16600 InChIKey NLOCBSDWTSPKMJ-CAHLUQPWSA-K Marvin 26.1 7 2026-09-18 +C16601 SMILE Oc1ccc2N(C([O-])=[NH2+])c3ccccc3C=Cc2c1 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C16601 InChI InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C16601 InChIKey VPZIYMMSJFWLSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16602 SMILE Oc1ccc2C=Cc3ccccc3N(C([O-])=[NH2+])c2c1 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C16602 InChI InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 +C16602 InChIKey QQCFBZCATDIWTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16603 SMILE Oc1cc2C=Cc3ccccc3N(C([O-])=[NH2+])c2cc1O C15H12N2O3 0 Marvin 26.1 7 2026-09-18 +C16603 InChI InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20) C15H12N2O3 0 Marvin 26.1 7 2026-09-18 +C16603 InChIKey YITIUNLDWDJVSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16604 SMILE Oc1ccc2Nc3ccccc3C=Cc2c1 C14H11NO 0 Marvin 26.1 7 2026-09-18 +C16604 InChI InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H C14H11NO 0 Marvin 26.1 7 2026-09-18 +C16604 InChIKey FKCUOSGTQJAUQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16605 SMILE O=C1C=CC2=Nc3ccccc3C=CC2=C1 C14H9NO 0 Marvin 26.1 7 2026-09-18 +C16605 InChI InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H C14H9NO 0 Marvin 26.1 7 2026-09-18 +C16605 InChIKey CVKDTTCYQAJIAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16606 SMILE [O-]C(=[NH2+])N1C2=CC(=O)C(=O)C=C2C=Cc2ccccc12 C15H10N2O3 0 Marvin 26.1 7 2026-09-18 +C16606 InChI InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20) C15H10N2O3 0 Marvin 26.1 7 2026-09-18 +C16606 InChIKey GONNJNYLBPEEPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16607 SMILE C[N+](C)([O-])CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C20H21FN2O2 0 Marvin 26.1 7 2026-09-18 +C16607 InChI InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 C20H21FN2O2 0 Marvin 26.1 7 2026-09-18 +C16607 InChIKey DIOGFDCEWUUSBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16608 SMILE C[NH2+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C19H20FN2O 1 Marvin 26.1 7 2026-09-18 +C16608 InChI InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/p+1 C19H20FN2O 1 Marvin 26.1 7 2026-09-18 +C16608 InChIKey PTJADDMMFYXMMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16609 SMILE [NH3+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C18H18FN2O 1 Marvin 26.1 7 2026-09-18 +C16609 InChI InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/p+1 C18H18FN2O 1 Marvin 26.1 7 2026-09-18 +C16609 InChIKey RKUKMUWCRLRPEJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16610 SMILE [O-]C(=O)CCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C18H13FNO3 -1 Marvin 26.1 7 2026-09-18 +C16610 InChI InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1 C18H13FNO3 -1 Marvin 26.1 7 2026-09-18 +C16610 InChIKey JSYNRZJODZWUKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16611 SMILE OCCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C19H18FNO2 0 Marvin 26.1 7 2026-09-18 +C16611 InChI InChI=1S/C19H18FNO2/c20-17-6-4-16(5-7-17)19(9-1-2-10-22)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,1-2,9-10,13H2 C19H18FNO2 0 Marvin 26.1 7 2026-09-18 +C16611 InChIKey PWOQCUKWOSNQHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16612 SMILE Fc1ccc(cc1)C1(CCC=O)OCc2cc(ccc12)C#N C18H14FNO2 0 Marvin 26.1 7 2026-09-18 +C16612 InChI InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2 C18H14FNO2 0 Marvin 26.1 7 2026-09-18 +C16612 InChIKey BBYAFETUIKMLSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16613 SMILE Oc1nc2[nH]c([O-])nc2c([S-])[nH+]1 C5H3N4O2S -1 Marvin 26.1 7 2026-09-18 +C16613 InChI InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O2S -1 Marvin 26.1 7 2026-09-18 +C16613 InChIKey SXHQUGJSTGOXMD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16614 SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-18 +C16614 InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-18 +C16614 InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16615 SMILE CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H13N4O7PS -2 Marvin 26.1 7 2026-09-18 +C16615 InChI InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1 C11H13N4O7PS -2 Marvin 26.1 7 2026-09-18 +C16615 InChIKey BMYFUCYXRGTQQL-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 +C16616 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O10P2S -3 Marvin 26.1 7 2026-09-18 +C16616 InChI InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O10P2S -3 Marvin 26.1 7 2026-09-18 +C16616 InChIKey MHJZYMCYLFGDRD-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +C16617 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O13P3S -4 Marvin 26.1 7 2026-09-18 +C16617 InChI InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O13P3S -4 Marvin 26.1 7 2026-09-18 +C16617 InChIKey GQNRDWAOABGWGP-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +C16618 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c([S-])[nH+]c(O)nc12 C10H11N4O8PS -2 Marvin 26.1 7 2026-09-18 +C16618 InChI InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O8PS -2 Marvin 26.1 7 2026-09-18 +C16618 InChIKey WMRIOGFRJLQENF-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +C16619 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[CH-]OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[S-] C10H11N5O7PS -3 Marvin 26.1 7 2026-09-18 +C16619 InChI InChI=1S/C10H12N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h1-3,5-6,9,16-17H,(H4-,11,13,14,18,19,20,24)/q-2/p-1/t3-,5-,6-,9-/m1/s1 C10H11N5O7PS -3 Marvin 26.1 7 2026-09-18 +C16619 InChIKey PZXNBWCTFADBGL-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +C16620 SMILE CSC1=NC(=[NH2+])[N-]c2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7PS -2 Marvin 26.1 7 2026-09-18 +C16620 InChI InChI=1S/C11H15N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H3-,12,14,15,19,20,21)/q-1/p-1/t4-,6-,7-,10-/m1/s1 C11H14N5O7PS -2 Marvin 26.1 7 2026-09-18 +C16620 InChIKey FIKVZJGSYFMWCP-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +C16621 SMILE Cn1cnc(c1)[N+]([O-])=O C4H5N3O2 0 Marvin 26.1 7 2026-09-18 +C16621 InChI InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3 C4H5N3O2 0 Marvin 26.1 7 2026-09-18 +C16621 InChIKey HSCOLDQJZRZQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16622 SMILE CC(O)=NN=C(C)[O-] C4H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C16622 InChI InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)/p-1 C4H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C16622 InChIKey ZLHNYIHIHQEHJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16623 SMILE [O-]C(=O)CNC(=O)c1ccncc1 C8H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C16623 InChI InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 C8H7N2O3 -1 Marvin 26.1 7 2026-09-18 +C16623 InChIKey HKCLSDCBERVTCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16624 SMILE C\C(=N/NC(=O)c1ccncc1)C([O-])=O C9H8N3O3 -1 Marvin 26.1 7 2026-09-18 +C16624 InChI InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/b11-6+ C9H8N3O3 -1 Marvin 26.1 7 2026-09-18 +C16624 InChIKey ZGGPNDKKJIWQJU-IZZDOVSWSA-M Marvin 26.1 7 2026-09-18 +C16625 SMILE [O-]C(=O)CC\C(=N/NC(=O)c1ccncc1)C([O-])=O C11H9N3O5 -2 Marvin 26.1 7 2026-09-18 +C16625 InChI InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/p-2/b13-8+ C11H9N3O5 -2 Marvin 26.1 7 2026-09-18 +C16625 InChIKey CCBSJXHUMYNUKH-MDWZMJQESA-L Marvin 26.1 7 2026-09-18 +C16626 SMILE CCCS(=O)(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O4S 0 Marvin 26.1 7 2026-09-18 +C16626 InChI InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O4S 0 Marvin 26.1 7 2026-09-18 +C16626 InChIKey CLSJYOLYMZNKJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16627 SMILE CCCS(=O)(=O)c1ccc2NC(=[NH2+])Nc2c1 C10H14N3O2S 1 Marvin 26.1 7 2026-09-18 +C16627 InChI InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)/p+1 C10H14N3O2S 1 Marvin 26.1 7 2026-09-18 +C16627 InChIKey WTPBIYSMFKUQKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16628 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)(=O)CC(C)O C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 +C16628 InChI InChI=1S/C12H15N3O5S/c1-7(16)6-21(18,19)8-3-4-9-10(5-8)14-11(13-9)15-12(17)20-2/h3-5,7,16H,6H2,1-2H3,(H2,13,14,15,17) C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 +C16628 InChIKey HXRHOFREEVMBGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16629 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)(=O)CCCO C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 +C16629 InChI InChI=1S/C12H15N3O5S/c1-20-12(17)15-11-13-9-4-3-8(7-10(9)14-11)21(18,19)6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17) C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 +C16629 InChIKey OZBZMHKHSDPUGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16630 SMILE [O-]C1=[NH+]CC(F)C([O-])=N1 C4H4FN2O2 -1 Marvin 26.1 7 2026-09-18 +C16630 InChI InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/p-1 C4H4FN2O2 -1 Marvin 26.1 7 2026-09-18 +C16630 InChIKey RAIRJKWTBBDDAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16631 SMILE [O-]C(=[NH2+])NCC(F)C([O-])=O C4H6FN2O3 -1 Marvin 26.1 7 2026-09-18 +C16631 InChI InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)/p-1 C4H6FN2O3 -1 Marvin 26.1 7 2026-09-18 +C16631 InChIKey FKTHAKABFGARQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16632 SMILE [NH3+]CC(F)C([O-])=O C3H6FNO2 0 Marvin 26.1 7 2026-09-18 +C16632 InChI InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7) C3H6FNO2 0 Marvin 26.1 7 2026-09-18 +C16632 InChIKey OJQNRNQELNLWHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16633 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 +C16633 InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 +C16633 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-M Marvin 26.1 7 2026-09-18 +C16634 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 +C16634 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 +C16634 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 +C16635 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1[O-] C9H11FN3O4 -1 Marvin 26.1 7 2026-09-18 +C16635 InChI InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/p-1/t3-,5-,6-,8-/m1/s1 C9H11FN3O4 -1 Marvin 26.1 7 2026-09-18 +C16635 InChIKey YSNABXSEHNLERR-ZIYNGMLESA-M Marvin 26.1 7 2026-09-18 +C16637 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +C16637 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +C16637 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +C16639 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C16639 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C16639 InChIKey HMFHBZSHGGEWLO-TXICZTDVSA-N Marvin 26.1 7 2026-09-18 +C16640 SMILE CCCCCCCCCC(=O)[C@@H](O)CC C13H26O2 0 Marvin 26.1 7 2026-09-18 +C16640 InChI InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C13H26O2 0 Marvin 26.1 7 2026-09-18 +C16640 InChIKey OWRHIIOUJRCXDH-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C16641 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H39N4O6 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 C10H14O4 0 Marvin 26.1 7 2026-09-18 +C16644 InChIKey KFMXFWBXSCYUCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16645 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16645 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +C16645 InChIKey ZLXWEKYVHIYDIY-HCUKIJCOSA-I Marvin 26.1 7 2026-09-18 +C16647 SMILE CC[NH+](CC)CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C16647 InChI InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 +C16647 InChIKey SGXDXUYKISDCAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16648 SMILE CCCC(CC=C)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 +C16648 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/p-1 C8H13O2 -1 Marvin 26.1 7 2026-09-18 +C16648 InChIKey UMYDNZXEHYSVFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16649 SMILE CCCC(CC(C)O)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C16649 InChI InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C16649 InChIKey OASKNPCLIHUTTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16650 SMILE CCCC(CCCO)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C16650 InChI InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C16650 InChIKey ZIWBCJXKYKOLJK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16651 SMILE CCCC(C(O)CC)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C16651 InChI InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C16651 InChIKey LLPFTSMZBSRZDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16652 SMILE CCCC(C([O-])=O)C(=O)CC C8H13O3 -1 Marvin 26.1 7 2026-09-18 +C16652 InChI InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-18 +C16652 InChIKey PPYHXKUZTSZTQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16653 SMILE CCC\C(=C/CC)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 +C16653 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1/b7-5+ C8H13O2 -1 Marvin 26.1 7 2026-09-18 +C16653 InChIKey ZKNJEOBYOLUGKJ-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 +C16654 SMILE CCCC(\C=C/C)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 +C16654 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3- C8H13O2 -1 Marvin 26.1 7 2026-09-18 +C16654 InChIKey WTMAHJABDOHPDJ-HYXAFXHYSA-M Marvin 26.1 7 2026-09-18 +C16655 SMILE CCCC(CC(C)=O)C([O-])=O C8H13O3 -1 Marvin 26.1 7 2026-09-18 +C16655 InChI InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-18 +C16655 InChIKey HJRMYVTYHORJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16656 SMILE CCC\C(=C/C=C)C([O-])=O C8H11O2 -1 Marvin 26.1 7 2026-09-18 +C16656 InChI InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/p-1/b7-5+ C8H11O2 -1 Marvin 26.1 7 2026-09-18 +C16656 InChIKey UUILWXIBBZVJDU-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 +C16657 SMILE CCCC(CC([O-])=O)C([O-])=O C7H10O4 -2 Marvin 26.1 7 2026-09-18 +C16657 InChI InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O4 -2 Marvin 26.1 7 2026-09-18 +C16657 InChIKey QLTZBYGZXPKHLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16658 SMILE CCCC(CCC([O-])=O)C([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-18 +C16658 InChI InChI=1S/C8H14O4/c1-2-3-6(8(11)12)4-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 C8H12O4 -2 Marvin 26.1 7 2026-09-18 +C16658 InChIKey IFNXFIJXYVEYLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C16659 SMILE C\C=C1\[NH+](C)C(C)CC1(c1ccccc1)c1ccccc1 C20H24N 1 Marvin 26.1 7 2026-09-18 +C16659 InChI InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/p+1/b19-4+ C20H24N 1 Marvin 26.1 7 2026-09-18 +C16659 InChIKey AJRJPORIQGYFMT-RMOCHZDMSA-O Marvin 26.1 7 2026-09-18 +C16660 SMILE CCC1=NC(C)CC1(c1ccccc1)c1ccccc1 C19H21N 0 Marvin 26.1 7 2026-09-18 +C16660 InChI InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3 C19H21N 0 Marvin 26.1 7 2026-09-18 +C16660 InChIKey UPZKJIHNKKJIKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16661 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH2+]C)(c1ccccc1)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 +C16661 InChI InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/p+1/t17-,21-/m0/s1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 +C16661 InChIKey VWCUGCYZZGRKEE-UWJYYQICSA-O Marvin 26.1 7 2026-09-18 +C16662 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH3+])(c1ccccc1)c1ccccc1 C21H28NO2 1 Marvin 26.1 7 2026-09-18 +C16662 InChI InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/p+1/t16-,20-/m0/s1 C21H28NO2 1 Marvin 26.1 7 2026-09-18 +C16662 InChIKey FYQILXMAOLDNOY-JXFKEZNVSA-O Marvin 26.1 7 2026-09-18 +C16665 SMILE CCC(C)CCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 +C16665 InChI InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 +C16665 InChIKey XKLJLHAPJBUBNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16666 SMILE COc1cc(C[NH3+])ccc1O C8H12NO2 1 Marvin 26.1 7 2026-09-18 +C16666 InChI InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +C16666 InChIKey WRPWWVNUCXQDQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16667 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC C31H60O5 0 Marvin 26.1 7 2026-09-18 +C16667 InChI InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1 C31H60O5 0 Marvin 26.1 7 2026-09-18 +C16667 InChIKey JFBCSFJKETUREV-LJAQVGFWSA-N Marvin 26.1 7 2026-09-18 +C16671 SMILE [O-]C(=O)C1C=CCN=C1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 +C16671 InChI InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h1-2,4-5H,3H2,(H,8,9)/p-1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 +C16671 InChIKey PPOLBRYFPXVWHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16672 SMILE CC1(C)S[C@@H]([NH2+][C@H]1C([O-])=O)[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C16H18N2O5S -2 Marvin 26.1 7 2026-09-18 +C16672 InChI InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1 C16H18N2O5S -2 Marvin 26.1 7 2026-09-18 +C16672 InChIKey HCYWNSXLUZRKJX-RWMBFGLXSA-L Marvin 26.1 7 2026-09-18 +C16673 SMILE [NH3+]C(CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C16673 InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +C16673 InChIKey AEFLONBTGZFSGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16674 SMILE [O-]C=NC(CCC([O-])=O)C([O-])=N C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 +C16674 InChI InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-3 C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 +C16674 InChIKey WLTXUKAQFBTJKS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C16675 SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-18 +C16675 InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H10N5O 1 Marvin 26.1 7 2026-09-18 +C16675 InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C16676 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(N[*])[nH+]cnc12 C11H15N5O5 1 Marvin 26.1 7 2026-09-18 +C16677 SMILE C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C16677 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C16677 InChIKey KGUMXGDKXYTTEY-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 +C16678 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H25O3 -1 Marvin 26.1 7 2026-09-18 +C16678 InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H25O3 -1 Marvin 26.1 7 2026-09-18 +C16678 InChIKey GGCUJPCCTQNTJF-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 +C16679 SMILE C\C(\C=C\C1=C(CO)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C16679 InChI InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/p-1/b8-5+,11-10+,15-7+,16-13+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C16679 InChIKey XSJOIRFEYHJNAW-FCKHSPHMSA-M Marvin 26.1 7 2026-09-18 +C16680 SMILE C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C16680 InChI InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/p-1/b9-6+,13-10+,15-8+,16-14+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 +C16680 InChIKey KEEHJLBAOLGBJZ-WEDZBJJJSA-M Marvin 26.1 7 2026-09-18 +C16681 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +C16681 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 +C16681 InChIKey NCYCYZXNIZJOKI-MKOSUFFBSA-N Marvin 26.1 7 2026-09-18 +C16682 SMILE C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +C16682 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 +C16682 InChIKey FPIPGXGPPPQFEQ-MKOSUFFBSA-N Marvin 26.1 7 2026-09-18 +C16683 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 +C16683 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+ C20H28O2 0 Marvin 26.1 7 2026-09-18 +C16683 InChIKey PLIUCYCUYQIBDZ-RMWYGNQTSA-N Marvin 26.1 7 2026-09-18 +C16688 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C16688 InChI InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C16688 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 +C16690 SMILE [NH3+][C@@H](CCC(=O)N[C@H](CCC(=O)N[*])C([O-])=O)C([O-])=O C10H15N3O6 -1 Marvin 26.1 7 2026-09-18 +C16692 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[NH2+][C@@H](CCC([O-])=N)C([O-])=O C11H21N2O8 -1 Marvin 26.1 7 2026-09-18 +C16692 InChI InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/p-1/t5-,6+,7+,9+,10+/m0/s1 C11H21N2O8 -1 Marvin 26.1 7 2026-09-18 +C16692 InChIKey VPRLICVDSGMIKO-SZWOQXJISA-M Marvin 26.1 7 2026-09-18 +C16694 SMILE CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O C13H16O2 0 Marvin 26.1 7 2026-09-18 +C16694 InChI InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 C13H16O2 0 Marvin 26.1 7 2026-09-18 +C16694 InChIKey VBFJJMPOYIKNHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16695 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 +C16695 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 +C16695 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +C16696 SMILE CC(C)CC([O-])=NCCc1c[nH+]c[nH]1 C10H17N3O 0 Marvin 26.1 7 2026-09-18 +C16696 InChI InChI=1S/C10H17N3O/c1-8(2)5-10(14)12-4-3-9-6-11-7-13-9/h6-8H,3-5H2,1-2H3,(H,11,13)(H,12,14) 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InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +C16699 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-18 +C16700 SMILE Oc1ccc(C=O)cc1O C7H6O3 0 Marvin 26.1 7 2026-09-18 +C16700 InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H C7H6O3 0 Marvin 26.1 7 2026-09-18 +C16700 InChIKey IBGBGRVKPALMCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16701 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 +C16701 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 +C16701 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16702 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C16702 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +C16702 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16703 SMILE COc1ccc2C[NH2+]CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +C16703 InChI InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +C16703 InChIKey YDTYNIAJZIKMST-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 +C16704 SMILE COc1cc2CC[NH2+]C(C)c2c(O)c1OC C12H18NO3 1 Marvin 26.1 7 2026-09-18 +C16704 InChI InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3/p+1 C12H18NO3 1 Marvin 26.1 7 2026-09-18 +C16704 InChIKey PRNZAMQMBOFSJY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16705 SMILE COc1cc2CC[NH2+]C(C)c2c(OC)c1OC C13H20NO3 1 Marvin 26.1 7 2026-09-18 +C16705 InChI InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3/p+1 C13H20NO3 1 Marvin 26.1 7 2026-09-18 +C16705 InChIKey VMFUYWSNWQYUTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16706 SMILE Oc1ccc(CCC=O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C16706 InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2 C9H10O2 0 Marvin 26.1 7 2026-09-18 +C16706 InChIKey REEQXZCFSBLNDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C16707 SMILE COc1cc2CC[NH+](C)[C@@H](CCc3cc(O)c(OC)c(OC)c3)c2cc1O C21H28NO5 1 Marvin 26.1 7 2026-09-18 +C16707 InChI InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m0/s1 C21H28NO5 1 Marvin 26.1 7 2026-09-18 +C16707 InChIKey GZUNPCNPOLOTLX-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +C16708 SMILE COC1=C[C@]23CC[NH+](C)[C@@H](CCc4cc(O)c(OC)c(OC)c24)C3=CC1=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 +C16708 InChI InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(25-2)15(23)10-13(21)14(22)6-5-12-9-16(24)19(26-3)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21?/m0/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 +C16708 InChIKey IJGDMFUAWANQSX-YXWRBFHGSA-O Marvin 26.1 7 2026-09-18 +C16709 SMILE COC1=C[C@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(OC)c(OC)c24)C3=CC1=O C22H28NO5 1 Marvin 26.1 7 2026-09-18 +C16709 InChI InChI=1S/C22H27NO5/c1-23-9-8-22-12-18(26-3)16(24)11-14(22)15(23)7-6-13-10-17(25-2)20(27-4)21(28-5)19(13)22/h10-12,15H,6-9H2,1-5H3/p+1/t15-,22?/m0/s1 C22H28NO5 1 Marvin 26.1 7 2026-09-18 +C16709 InChIKey AYPIIWGCGUQVNZ-UEDXYCIISA-O Marvin 26.1 7 2026-09-18 +C16710 SMILE COc1cc2CC[C@H](N(C)C=O)C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C22H25NO6 0 Marvin 26.1 7 2026-09-18 +C16710 InChI InChI=1S/C22H25NO6/c1-23(12-24)16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-12,16H,6,8H2,1-5H3/t16-/m0/s1 C22H25NO6 0 Marvin 26.1 7 2026-09-18 +C16710 InChIKey HTWMEJLBEVTMMZ-INIZCTEOSA-N Marvin 26.1 7 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InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3/p+1 C22H28NO5 1 Marvin 26.1 7 2026-09-18 +C16714 InChIKey SXGHNTVPXYHQSN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C16715 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +C16715 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +C16715 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16716 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +C16716 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +C16716 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C16717 SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H31O9 -1 Marvin 26.1 7 2026-09-18 +C16717 InChI InChI=1S/C26H32O9/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(34-22)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)33-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,27H,5,7,9-10,12H2,1-4H3,(H,29,30)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H31O9 -1 Marvin 26.1 7 2026-09-18 +C16717 InChIKey HFNBWQLGRFZSQW-MSGMIQHVSA-M Marvin 26.1 7 2026-09-18 +C16718 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H31O9 -1 Marvin 26.1 7 2026-09-18 +C16718 InChI InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H31O9 -1 Marvin 26.1 7 2026-09-18 +C16718 InChIKey JQTDUZWQZNXSOU-MSGMIQHVSA-M Marvin 26.1 7 2026-09-18 +C16719 SMILE C[C@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C16719 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +C16719 InChIKey DLNKOYKMWOXYQA-CBAPKCEASA-O Marvin 26.1 7 2026-09-18 +C16720 SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H](NC([*])=O)C(=O)N[*])c[nH]1)C([O-])=O C13H19N5O4 0 Marvin 26.1 7 2026-09-18 +C16721 SMILE COc1c2C[C@@H](Oc2nc2ccccc12)C(C)(C)O C15H17NO3 0 Marvin 26.1 7 2026-09-18 +C16721 InChI InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1 C15H17NO3 0 Marvin 26.1 7 2026-09-18 +C16721 InChIKey OYGWMFMSZPRSPD-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +C16722 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +C16723 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CC5=C4Nc4ccccc4C5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O9 0 Marvin 26.1 7 2026-09-18 +C16723 InChI InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O9 0 Marvin 26.1 7 2026-09-18 +C16723 InChIKey ODQBQUXGRYBRTP-FWMZWJSFSA-N Marvin 26.1 7 2026-09-18 +C16724 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H30N2O8 0 Marvin 26.1 7 2026-09-18 +C16724 InChI InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H30N2O8 0 Marvin 26.1 7 2026-09-18 +C16724 InChIKey LBRPLJCNRZUXLS-IUNANRIWSA-N Marvin 26.1 7 2026-09-18 +C16725 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O8 0 Marvin 26.1 7 2026-09-18 +C16725 InChI InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O8 0 Marvin 26.1 7 2026-09-18 +C16725 InChIKey BNDDTTIRGZIQSE-ZEZHKYRDSA-N Marvin 26.1 7 2026-09-18 +C16726 SMILE C=C[C@H]1CN2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12 C19H20N2O 0 Marvin 26.1 7 2026-09-18 +C16726 InChI InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18+/m0/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 +C16726 InChIKey AEFOLTVWSRMXMW-IXRXBBNISA-N Marvin 26.1 7 2026-09-18 +C16727 SMILE OCCc1c([nH]c2ccccc12)[C@@H]1CC2CC[NH+]1C[C@@H]2C=C C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C16727 InChI InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13?,14?,18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 +C16727 InChIKey YAUKSCGKZYUZRH-JRSKDTKFSA-O Marvin 26.1 7 2026-09-18 +C16728 SMILE COc1ccc2nccc(C(=O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 C20H22N2O2 0 Marvin 26.1 7 2026-09-18 +C16728 InChI InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13?,14?,19-/m1/s1 C20H22N2O2 0 Marvin 26.1 7 2026-09-18 +C16728 InChIKey SRFCUPVBYYAMIL-SVGDTCPJSA-N Marvin 26.1 7 2026-09-18 +C16729 SMILE Oc1c(I)cc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I C16H10I4N2O4 0 Marvin 26.1 7 2026-09-18 +C16730 SMILE Oc1ccc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I C16H11I3N2O4 0 Marvin 26.1 7 2026-09-18 +C16731 SMILE Oc1c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc1I C10H8I2N2O3 0 Marvin 26.1 7 2026-09-18 +C16732 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1I C10H9IN2O3 0 Marvin 26.1 7 2026-09-18 +C16733 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 +C16734 SMILE [*]NC(=O)C(=C)NC([*])=O C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +C16735 SMILE C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O C19H23N2O 1 Marvin 26.1 7 2026-09-18 +C16735 InChI InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/p+1/t13-,14-,18-/m0/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-18 +C16735 InChIKey SERYQFDKEYVUFP-DEYYWGMASA-O Marvin 26.1 7 2026-09-18 +C16736 SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +C16737 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C16737 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C16737 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-18 +C16738 SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 +C16740 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +C16741 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +C16741 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +C16741 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 +C16742 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +C16742 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +C16742 InChIKey YSMODUONRAFBET-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 +C16743 SMILE [NH3+]C[C@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 +C16743 InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5-/m0/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 +C16743 InChIKey WLPXLNNUXMDSPG-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +C16744 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)N=C1[O-] C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +C16744 InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/p-1/t5-,6-,7+,9-/m1/s1 C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +C16744 InChIKey DWRXFEITVBNRMK-JAGXHNFQSA-M Marvin 26.1 7 2026-09-18 +C16745 SMILE OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +C16745 InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7+,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +C16745 InChIKey DRTQHJPVMGBUCF-CCXZUQQUSA-M Marvin 26.1 7 2026-09-18 +C16746 SMILE C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC([O-])=N)[C@@H](C)\C=C/C=C C33H54NO8 -1 Marvin 26.1 7 2026-09-18 +C16746 InChI InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/p-1/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1 C33H54NO8 -1 Marvin 26.1 7 2026-09-18 +C16746 InChIKey AADVCYNFEREWOS-OBRABYBLSA-M Marvin 26.1 7 2026-09-18 +C16747 SMILE NC(=[NH2+])NCCCC[C@H](O)CC([O-])=N[C@@H](O)C([O-])=NCCCC[NH2+]CCC[NH3+] C17H38N7O4 1 Marvin 26.1 7 2026-09-18 +C16747 InChI InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/p+1/t13-,16-/m0/s1 C17H38N7O4 1 Marvin 26.1 7 2026-09-18 +C16747 InChIKey GDVNLLJNADMLLR-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 +C16748 SMILE OC1OCC=C2OC(=O)C=C12 C7H6O4 0 Marvin 26.1 7 2026-09-18 +C16748 InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C7H6O4 0 Marvin 26.1 7 2026-09-18 +C16748 InChIKey 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InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 C17H27NO6 0 Marvin 26.1 7 2026-09-18 +C16750 InChIKey RKDOFSJTBIDAHX-CYHLAULCSA-N Marvin 26.1 7 2026-09-18 +C16751 SMILE CC(C)C(O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 C17H27NO6 0 Marvin 26.1 7 2026-09-18 +C16751 InChI InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1 C17H27NO6 0 Marvin 26.1 7 2026-09-18 +C16751 InChIKey RKDOFSJTBIDAHX-OFSOMGBPSA-N Marvin 26.1 7 2026-09-18 +C16752 SMILE CC(C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@@H]12 C24H32O10 0 Marvin 26.1 7 2026-09-18 +C16752 InChI InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 C24H32O10 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 C17H12O7 0 Marvin 26.1 7 2026-09-18 +C16755 InChIKey XWIYFDMXXLINPU-WNWIJWBNSA-N Marvin 26.1 7 2026-09-18 +C16756 SMILE COc1cc2O[C@H]3OC=C[C@@]3(O)c2c2OC(=O)C3=C(CCC3=O)c12 C17H12O7 0 Marvin 26.1 7 2026-09-18 +C16756 InChI InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 C17H12O7 0 Marvin 26.1 7 2026-09-18 +C16756 InChIKey MJBWDEQAUQTVKK-IAGOWNOFSA-N Marvin 26.1 7 2026-09-18 +C16757 SMILE C=CCSS\C=C/CS(=O)CC=C C9H14OS3 0 Marvin 26.1 7 2026-09-18 +C16757 InChI InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- C9H14OS3 0 Marvin 26.1 7 2026-09-18 +C16757 InChIKey IXELFRRANAOWSF-ALCCZGGFSA-N Marvin 26.1 7 2026-09-18 +C16758 SMILE C=CCSS\C=C\CS(=O)CC=C C9H14OS3 0 Marvin 26.1 7 2026-09-18 +C16758 InChI 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InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)/t8-,11+,12+,14-,15-,16+,17-,18-,19+,20+,21+,26-,29+,30+/m0/s1 C30H34BrN5O15 0 Marvin 26.1 7 2026-09-18 +C16761 InChIKey BQGIDCZWFREXJV-FERWQKPKSA-N Marvin 26.1 7 2026-09-18 +C16762 SMILE C[C@H]1[C@H](C)[C@@]2(C[C@H](O)CO2)O[C@@H]2[C@@H]1O[C@H]1C[C@H]3O[C@H]4C[C@H]5O[C@H]6C\C=C/C[C@H]7O[C@H]8C=C[C@H]9O[C@@H]%10[C@@H](C[C@@H]9O[C@@H]8C=C[C@@H]7O[C@@H]6C[C@@H](O)[C@]5(C)O[C@@H]4C[C@H](C)C[C@@H]3O[C@@H]1[C@@H](C)[C@@H]2O)O[C@H]1CC=C[C@@H](O[C@@H]1[C@H]%10O)\C=C\[C@H](O)CO C60H86O19 0 Marvin 26.1 7 2026-09-18 +C16762 InChI InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1 C60H86O19 0 Marvin 26.1 7 2026-09-18 +C16762 InChIKey VYVRIXWNTVOIRD-LRHBOZQDSA-N Marvin 26.1 7 2026-09-18 +C16763 SMILE Cc1cc(O)c2C(=O)C3=C(O)C4C(O)C5C6C(O)C(C(O)=C7C(=O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O C30H22O12 0 Marvin 26.1 7 2026-09-18 +C16763 InChI InChI=1S/C30H22O12/c1-5-3-7(31)9-11(19(5)33)27(41)29-13-14-24(38)17(29)26(40)16-22(36)10-8(32)4-6(2)20(34)12(10)28(42)30(14,16)18(23(13)37)25(39)15(29)21(9)35/h3-4,13-14,17-18,23-24,31-34,37-40H,1-2H3 C30H22O12 0 Marvin 26.1 7 2026-09-18 +C16763 InChIKey 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C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@H]%10[C@H]%11O[C@@]%12(C[C@@H]%11O[C@H]%10[C@@H](O%12)[C@H]9O8)CC[C@H]8CC(=C)[C@H](CC[C@H]9C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O9)O8)C[C@@H]3O2)O[C@H]2C[C@H](O[C@@H]12)[C@@H](O)C[C@@H](O)CO C60H86O19 0 Marvin 26.1 7 2026-09-18 +C16791 InChI InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34?,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1 C60H86O19 0 Marvin 26.1 7 2026-09-18 +C16791 InChIKey FXNFULJVOQMBCW-YYCFQLFVSA-N Marvin 26.1 7 2026-09-18 +C16792 SMILE CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)C=C C17H26O3 0 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Marvin 26.1 7 2026-09-18 +C17059 InChIKey MQSZRBPYXNEFHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17060 SMILE COc1ccc2CC3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)[NH+](C)CCc6cc5OC)c34 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C17060 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 +C17060 InChIKey WVTKBKWTSCPRNU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17061 SMILE [Rb+] Rb 1 Marvin 26.1 7 2026-09-18 +C17061 InChI InChI=1S/Rb/q+1 Rb 1 Marvin 26.1 7 2026-09-18 +C17061 InChIKey NCCSSGKUIKYAJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17062 SMILE CC1=C(C=O)C(C)(C)CC=C1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C17062 InChI InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +C17062 InChIKey SGAWOGXMMPSZPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17063 SMILE COc1ccc(CC[N+](C)(C)C)cc1O C12H20NO2 1 Marvin 26.1 7 2026-09-18 +C17063 InChI InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1 C12H20NO2 1 Marvin 26.1 7 2026-09-18 +C17063 InChIKey REIMFKRWHOKOHQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17064 SMILE COc1cc2CC(C)C(C)(O)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC C24H32O7 0 Marvin 26.1 7 2026-09-18 +C17064 InChI InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 C24H32O7 0 Marvin 26.1 7 2026-09-18 +C17064 InChIKey YEFOAORQXAOVJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17065 SMILE CC(C)=CCC[C@]1(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C17065 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C17065 InChIKey MZOWOHKNFKJFFD-RRFJBIMHSA-N Marvin 26.1 7 2026-09-18 +C17066 SMILE C[C@]1(O)C[C@@H](O)[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O11 -1 Marvin 26.1 7 2026-09-18 +C17066 InChI InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/p-1/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1 C16H23O11 -1 Marvin 26.1 7 2026-09-18 +C17066 InChIKey YSIFYNVXJOGADM-KDYWOABDSA-M Marvin 26.1 7 2026-09-18 +C17067 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 +C17067 InChI InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 +C17067 InChIKey KFALHTDSQSJCFC-LLICELPBSA-M Marvin 26.1 7 2026-09-18 +C17068 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12 C21H34O11 0 Marvin 26.1 7 2026-09-18 +C17068 InChI InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H34O11 0 Marvin 26.1 7 2026-09-18 +C17068 InChIKey LANCLZFYVLANQS-RHMPUOGUSA-N Marvin 26.1 7 2026-09-18 +C17069 SMILE O[C@]12CCC[NH+]3CCC[C@H]([C@H]4CCCC(=O)N4C1)[C@H]23 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +C17069 InChI InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/p+1/t11-,12-,14-,15-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +C17069 InChIKey VQYBAEAOOJBSTR-QHSBEEBCSA-O Marvin 26.1 7 2026-09-18 +C17070 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 +C17070 InChI InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 +C17070 InChIKey KLHSKTMVSOWVLD-WPDRYGPBSA-M Marvin 26.1 7 2026-09-18 +C17071 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C16H22O9 0 Marvin 26.1 7 2026-09-18 +C17071 InChI InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C16H22O9 0 Marvin 26.1 7 2026-09-18 +C17071 InChIKey VSJGJMKGNMDJCI-ZASXJUAOSA-N Marvin 26.1 7 2026-09-18 +C17072 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1 C24H34O5 0 Marvin 26.1 7 2026-09-18 +C17072 InChI InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 C24H34O5 0 Marvin 26.1 7 2026-09-18 +C17072 InChIKey PBSOJKPTQWWJJD-ZBDZJSKLSA-N Marvin 26.1 7 2026-09-18 +C17073 SMILE CC(C)C1(O)CCC(C)=CC1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C17073 InChI InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +C17073 InChIKey WRYLYDPHFGVWKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17074 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CCC(C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +C17074 InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +C17074 InChIKey ZNEIIZNXGCIAAL-GEUMLUQESA-N Marvin 26.1 7 2026-09-18 +C17075 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 C39H64O13 0 Marvin 26.1 7 2026-09-18 +C17075 InChI InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 C39H64O13 0 Marvin 26.1 7 2026-09-18 +C17075 InChIKey MMTWXUQMLQGAPC-YXOKLLKRSA-N Marvin 26.1 7 2026-09-18 +C17076 SMILE CCCCCCCCCCCCC([O-])=O C13H25O2 -1 Marvin 26.1 7 2026-09-18 +C17076 InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C13H25O2 -1 Marvin 26.1 7 2026-09-18 +C17076 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17077 SMILE COc1cc2CC[NH2+][C@@H]3Cc4ccc(O)cc4-c(c1OC)c23 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +C17077 InChI InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +C17077 InChIKey KUECBJOPWMRHEX-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +C17079 SMILE [NH3+]C(Cc1ccc(O)c(Br)c1)C([O-])=O C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 +C17079 InChI InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 +C17079 InChIKey HGWOSUKIFQMEIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17080 SMILE [NH3+]C(Cc1cc(Br)c(O)c(Br)c1)C([O-])=O C9H9Br2NO3 0 Marvin 26.1 7 2026-09-18 +C17080 InChI InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15) C9H9Br2NO3 0 Marvin 26.1 7 2026-09-18 +C17080 InChIKey COESHZUDRKCEPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17083 SMILE Cc1c2-c3cc4OCOc4cc3CC[n+]2cc2cc3OCOc3cc12 C20H16NO4 1 Marvin 26.1 7 2026-09-18 +C17083 InChI InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1 C20H16NO4 1 Marvin 26.1 7 2026-09-18 +C17083 InChIKey LCXREBMNASQAOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17084 SMILE Brc1ccc2C(=O)\C(Nc2c1)=C1/Nc2cc(Br)ccc2C1=O C16H8Br2N2O2 0 Marvin 26.1 7 2026-09-18 +C17084 InChI InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+ C16H8Br2N2O2 0 Marvin 26.1 7 2026-09-18 +C17084 InChIKey ZVAPIIDBWWULJN-BUHFOSPRSA-N Marvin 26.1 7 2026-09-18 +C17085 SMILE Cc1coc2C\C(C)=C\CC[C@]3(C)O[C@@H]3C(=O)c12 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C17085 InChI InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15+/m1/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C17085 InChIKey CVIVANCKIBYAOP-LTBMOJJQSA-N Marvin 26.1 7 2026-09-18 +C17086 SMILE CSc1[nH]c2cc(Br)ccc2c1OS([O-])(=O)=O C9H7BrNO4S2 -1 Marvin 26.1 7 2026-09-18 +C17086 InChI InChI=1S/C9H8BrNO4S2/c1-16-9-8(15-17(12,13)14)6-3-2-5(10)4-7(6)11-9/h2-4,11H,1H3,(H,12,13,14)/p-1 C9H7BrNO4S2 -1 Marvin 26.1 7 2026-09-18 +C17086 InChIKey SATFYAMEGITBTG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17087 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C17087 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 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2026-09-18 +C17135 InChI InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m0/s1 C15H19BrO2 0 Marvin 26.1 7 2026-09-18 +C17135 InChIKey HEDUCRHYGUKWLO-COLVAYQJSA-N Marvin 26.1 7 2026-09-18 +C17136 SMILE Cc1cc(O)c(cc1Br)[C@]1(C)CC[C@@H]2C[C@]12C C15H19BrO 0 Marvin 26.1 7 2026-09-18 +C17136 InChI InChI=1S/C15H19BrO/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1 C15H19BrO 0 Marvin 26.1 7 2026-09-18 +C17136 InChIKey UGGAHNIITODSKB-ONERCXAPSA-N Marvin 26.1 7 2026-09-18 +C17139 SMILE C[C@@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C17139 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C17139 InChIKey FHKRUUVTZNTHKJ-MAMCYAMTSA-K Marvin 26.1 7 2026-09-18 +C17140 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@@H]1O C30H25O13 -1 Marvin 26.1 7 2026-09-18 +C17140 InChI InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/p-1/b10-3+/t21-,24-,26+,27-,30+/m1/s1 C30H25O13 -1 Marvin 26.1 7 2026-09-18 +C17140 InChIKey DVGGLGXQSFURLP-VWMSDXGPSA-M Marvin 26.1 7 2026-09-18 +C17144 SMILE CCCCCC(O)CC C8H18O 0 Marvin 26.1 7 2026-09-18 +C17144 InChI InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 C8H18O 0 Marvin 26.1 7 2026-09-18 +C17144 InChIKey NMRPBPVERJPACX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17145 SMILE CCCCCC(=O)CC C8H16O 0 Marvin 26.1 7 2026-09-18 +C17145 InChI InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-18 +C17145 InChIKey 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InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +C17148 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-18 +C17156 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O C25H36O5 0 Marvin 26.1 7 2026-09-18 +C17156 InChI InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1 C25H36O5 0 Marvin 26.1 7 2026-09-18 +C17156 InChIKey FGJIDQWRRLDGDB-CPIXEKRISA-N Marvin 26.1 7 2026-09-18 +C17158 SMILE CC\C=C\C(CC)CC1(C)CC(CC)C(CC([O-])=O)OO1 C17H29O4 -1 Marvin 26.1 7 2026-09-18 +C17158 InChI InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/p-1/b9-8+ C17H29O4 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/p-1 C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-18 +C17160 InChIKey WZKUTASMIUOUPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17161 SMILE COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)c2cc(Br)c(OCC3CN=C([O-])O3)c(Br)c2)C=C1Br C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-18 +C17161 InChI InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/p-1 C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-18 +C17161 InChIKey WKUSHGVKGFQCSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17162 SMILE COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2cnc[nH]2)C=C1Br C15H16Br2N4O4 0 Marvin 26.1 7 2026-09-18 +C17162 InChI InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1 C15H16Br2N4O4 0 Marvin 26.1 7 2026-09-18 +C17162 InChIKey MDUQIEXQKMPARD-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 +C17163 SMILE COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCC2=CNC(=[NH2+])N2)C=C1Br C16H20Br2N5O4 1 Marvin 26.1 7 2026-09-18 +C17163 InChI InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/p+1/t13-,16+/m0/s1 C16H20Br2N5O4 1 Marvin 26.1 7 2026-09-18 +C17163 InChIKey ZSZRBAQVYFYMTR-XJKSGUPXSA-O Marvin 26.1 7 2026-09-18 +C17166 SMILE Brc1c[nH]c(c1)C(=O)NC[C@@H]1[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]([C@H]1C1=CNC(=[NH2+])N1)C1=CNC(=[NH2+])N1 C22H26Br2N10O2 2 Marvin 26.1 7 2026-09-18 +C17166 InChI InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/p+2/t11-,12-,17-,18-/m1/s1 C22H26Br2N10O2 2 Marvin 26.1 7 2026-09-18 +C17166 InChIKey YPZNLFZLPZWWAD-GWIYSAMLSA-P Marvin 26.1 7 2026-09-18 +C17167 SMILE [NH3+][C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12 C14H17BrN3O2S 1 Marvin 26.1 7 2026-09-18 +C17167 InChI InChI=1S/C14H16BrN3O2S/c15-9-4-11-8(3-12(9)19)7-1-2-18-14(13(7)17-11)10(16)5-21-6-20-18/h3-4,10,14,17,19H,1-2,5-6,16H2/p+1/t10-,14+/m1/s1 C14H17BrN3O2S 1 Marvin 26.1 7 2026-09-18 +C17167 InChIKey XHYJPORPMFTSBP-YGRLFVJLSA-O Marvin 26.1 7 2026-09-18 +C17168 SMILE Brc1ccc2[nH]c3c(nccc3c2c1)C1=NCCC1 C15H12BrN3 0 Marvin 26.1 7 2026-09-18 +C17168 InChI InChI=1S/C15H12BrN3/c16-9-3-4-12-11(8-9)10-5-7-18-15(14(10)19-12)13-2-1-6-17-13/h3-5,7-8,19H,1-2,6H2 C15H12BrN3 0 Marvin 26.1 7 2026-09-18 +C17168 InChIKey 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InChI=1S/C10H19NO10S2/c1-4(2-12)9(11-21-23(17,18)19)22-10-8(16)7(15)6(14)5(3-13)20-10/h4-8,10,12-16H,2-3H2,1H3,(H,17,18,19)/p-1/t4?,5-,6-,7+,8-,10+/m1/s1 C10H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +C17275 InChIKey WMJAKSMGNADDKY-QTCACZPWSA-M Marvin 26.1 7 2026-09-18 +C17276 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +C17276 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 +C17276 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +C17277 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +C17277 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C17277 InChIKey QEBNYNLSCGVZOH-NFAWXSAZSA-N Marvin 26.1 7 2026-09-18 +C17302 SMILE CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1 C21H25ClO3 0 Marvin 26.1 7 2026-09-18 +C17302 InChI InChI=1S/C21H25ClO3/c1-4-24-20(23)19(22)14-16-10-12-18(13-11-16)25-15-21(2,3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3 C21H25ClO3 0 Marvin 26.1 7 2026-09-18 +C17302 InChIKey KIZXRDIROMPMKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17303 SMILE CC(C)(COc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccc1 C20H21NO3S 0 Marvin 26.1 7 2026-09-18 +C17303 InChI InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23) C20H21NO3S 0 Marvin 26.1 7 2026-09-18 +C17303 InChIKey FZKKPKRWTSYXLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17309 SMILE [O-]C(=O)[C@H](CCc1ccccc1)[NH2+][C@H]1CCCN2CCC[C@H](N2C1=O)C([O-])=O C20H26N3O5 -1 Marvin 26.1 7 2026-09-18 +C17309 InChI InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/t15-,16-,17-/m0/s1 C20H26N3O5 -1 Marvin 26.1 7 2026-09-18 +C17309 InChIKey UVAUYSRYXACKSC-ULQDDVLXSA-M Marvin 26.1 7 2026-09-18 +C17326 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C17326 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8+,9+,11+,12+,13+,14+/m0/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C17326 InChIKey DATWFRMXXZBEPM-SGLIKCFUSA-K Marvin 26.1 7 2026-09-18 +C17327 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C17327 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C17327 InChIKey JHEDABDMLBOYRG-FQTMVLHBSA-K Marvin 26.1 7 2026-09-18 +C17328 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C17328 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C17328 InChIKey DDWGQQADOIMFOI-QSIMHORSSA-K Marvin 26.1 7 2026-09-18 +C17331 SMILE CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17331 InChI InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17331 InChIKey LFFHZNXDGBQZCO-XGEBBOSUSA-N Marvin 26.1 7 2026-09-18 +C17332 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17332 InChI InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17332 InChIKey POUKDTOWHPHYQU-HENOKILYSA-N Marvin 26.1 7 2026-09-18 +C17333 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-18 +C17333 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 +C17333 InChIKey WVXOMPRLWLXFAP-AMQKJUDNSA-M Marvin 26.1 7 2026-09-18 +C17335 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O4 -1 Marvin 26.1 7 2026-09-18 +C17335 InChI InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H43O4 -1 Marvin 26.1 7 2026-09-18 +C17335 InChIKey GYJSAWZGYQXRBS-GRJZKGIBSA-M Marvin 26.1 7 2026-09-18 +C17336 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17336 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17336 InChIKey KVJVJJWIEXCECB-GWUAJDSISA-N Marvin 26.1 7 2026-09-18 +C17337 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O4 -1 Marvin 26.1 7 2026-09-18 +C17337 InChI InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H41O4 -1 Marvin 26.1 7 2026-09-18 +C17337 InChIKey SATGKQGFUDXGAX-MYWFJNCASA-M Marvin 26.1 7 2026-09-18 +C17339 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17339 InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +C17339 InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N Marvin 26.1 7 2026-09-18 +C17343 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C17343 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C17343 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-18 +C17345 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17345 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17345 InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-I Marvin 26.1 7 2026-09-18 +C17346 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17346 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17346 InChIKey SBYLHTNKEWSLBA-WKKPLVHGSA-I Marvin 26.1 7 2026-09-18 +C17349 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 +C17349 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 +C17349 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17350 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +C17350 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +C17350 InChIKey CTNZOGJNVIFEBA-TWTPMLPMSA-L Marvin 26.1 7 2026-09-18 +C17351 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +C17351 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +C17351 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-18 +C17352 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +C17352 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +C17352 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-18 +C17353 SMILE [NH3+][C@H](CCOc1ccc(cc1)C(=O)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H21N3O9 -2 Marvin 26.1 7 2026-09-18 +C17353 InChI InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-/m1/s1 C23H21N3O9 -2 Marvin 26.1 7 2026-09-18 +C17353 InChIKey QJZHIGKJGFPGRN-FGTMMUONSA-L Marvin 26.1 7 2026-09-18 +C17354 SMILE O\N=C(\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)/c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +C17354 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15+/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +C17354 InChIKey NMMOYDKOFASOBV-ORWLQXDRSA-L Marvin 26.1 7 2026-09-18 +C17355 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 +C17355 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 +C17355 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-18 +C17356 SMILE O=COC[C@H]1CN2[C@H](CC2=O)O1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 +C17356 InChI InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 +C17356 InChIKey CFRVNACMJWVDID-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 +C17357 SMILE OC[C@H]1CN2[C@H](CC2=O)O1 C6H9NO3 0 Marvin 26.1 7 2026-09-18 +C17357 InChI InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1 C6H9NO3 0 Marvin 26.1 7 2026-09-18 +C17357 InChIKey CRVXTEJTLQIKDI-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +C17358 SMILE [O-]C(=O)[C@H]1CN2[C@H](CC2=O)O1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +C17358 InChI InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/p-1/t3-,5+/m1/s1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +C17358 InChIKey NMPWOLAIBCYZEP-WUJLRWPWSA-M Marvin 26.1 7 2026-09-18 +C17359 SMILE [NH3+][C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C8H12N2O5 0 Marvin 26.1 7 2026-09-18 +C17359 InChI InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14)/t3-,5+,6+,7-/m1/s1 C8H12N2O5 0 Marvin 26.1 7 2026-09-18 +C17359 InChIKey QWBMUARUOXXBMI-RAZZTCBWSA-N Marvin 26.1 7 2026-09-18 +C17360 SMILE [NH3+][C@@H](C[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C8H12N2O4 0 Marvin 26.1 7 2026-09-18 +C17360 InChI InChI=1S/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7-/m0/s1 C8H12N2O4 0 Marvin 26.1 7 2026-09-18 +C17360 InChIKey KCAIYJDHLVYANU-VPLCAKHXSA-N Marvin 26.1 7 2026-09-18 +C17361 SMILE OCC[C@H]1CN2[C@H](CC2=O)O1 C7H11NO3 0 Marvin 26.1 7 2026-09-18 +C17361 InChI InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1 C7H11NO3 0 Marvin 26.1 7 2026-09-18 +C17361 InChIKey UEGDICIJUUEIOL-FSPLSTOPSA-N Marvin 26.1 7 2026-09-18 +C17362 SMILE [NH3+]C[C@@H](O)C(O)[C@@H](N=C([O-])[C@H]([NH3+])C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H22N4O8 0 Marvin 26.1 7 2026-09-18 +C17362 InChI InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4-,5-,7+,8-,9-,10?,11?/m1/s1 C13H22N4O8 0 Marvin 26.1 7 2026-09-18 +C17362 InChIKey XBWUFTNBJKUSQL-JZRKSFJLSA-N Marvin 26.1 7 2026-09-18 +C17363 SMILE [NH3+]CC(O)C(O)[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H22N4O8 0 Marvin 26.1 7 2026-09-18 +C17363 InChI InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4?,5-,7+,8+,9+,10?,11?/m1/s1 C13H22N4O8 0 Marvin 26.1 7 2026-09-18 +C17363 InChIKey ISKGECSIKHPJAO-PBZUXATNSA-N Marvin 26.1 7 2026-09-18 +C17364 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H20N3O6 -1 Marvin 26.1 7 2026-09-18 +C17364 InChI InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/p-1/t6-,8+,9+,10+,11?/m1/s1 C13H20N3O6 -1 Marvin 26.1 7 2026-09-18 +C17364 InChIKey KGXPMPMWKPHJBD-BIWGYIBDSA-M Marvin 26.1 7 2026-09-18 +C17365 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C11H16N3O6 -1 Marvin 26.1 7 2026-09-18 +C17365 InChI InChI=1S/C11H17N3O6/c1-4(12)10(17)13-8(11(18)19)9(16)5-3-14-6(15)2-7(14)20-5/h4-5,7-9,16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/p-1/t4-,5+,7-,8-,9?/m0/s1 C11H16N3O6 -1 Marvin 26.1 7 2026-09-18 +C17365 InChIKey HYVUCUGHACXFFU-NQIQCGANSA-M Marvin 26.1 7 2026-09-18 +C17366 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +C17366 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +C17366 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +C17367 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +C17367 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +C17367 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +C17368 SMILE CC[C@@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 +C17368 InChI InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1 C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 +C17368 InChIKey PSJNLRROOZKIHF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 +C17369 SMILE [NH3+]CCSC1=C(N2[C@H](C1)[C@@H](CO)C2=O)C([O-])=O C10H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C17369 InChI InChI=1S/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1 C10H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C17369 InChIKey CORBMZCTOZNVHZ-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 +C17370 SMILE CC[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O4S -2 Marvin 26.1 7 2026-09-18 +C17370 InChI InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/p-2/t8-,9-/m1/s1 C13H16N2O4S -2 Marvin 26.1 7 2026-09-18 +C17370 InChIKey MHSNTZYKSLYGOM-RKDXNWHRSA-L Marvin 26.1 7 2026-09-18 +C17371 SMILE CC(C)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 +C17371 InChI InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/p-2/t9-,11-/m1/s1 C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 +C17371 InChIKey SUMQHCXEWHRKGG-MWLCHTKSSA-L Marvin 26.1 7 2026-09-18 +C17372 SMILE C[C@H](O)[C@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17372 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8+,10-/m0/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17372 InChIKey VUDXUIMGYZQRKK-IONOHQLYSA-L Marvin 26.1 7 2026-09-18 +C17373 SMILE C[C@H](O)[C@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 +C17373 InChI InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10-,11+,14-,16-/m0/s1 C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 +C17373 InChIKey HNLNYXRYILRJHY-VAECKANCSA-K Marvin 26.1 7 2026-09-18 +C17374 SMILE C[C@H](O)[C@@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 +C17374 InChI InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10-,11+,14+,16-/m0/s1 C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 +C17374 InChIKey HNLNYXRYILRJHY-CIGZNWKYSA-K Marvin 26.1 7 2026-09-18 +C17375 SMILE CC(O)[C@H]1[C@H]2C[C@H](SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C([O-])=O C20H30N3O8S -3 Marvin 26.1 7 2026-09-18 +C17375 InChI InChI=1S/C20H33N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-12,14-16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10?,11-,12+,14+,15-,16+/m1/s1 C20H30N3O8S -3 Marvin 26.1 7 2026-09-18 +C17375 InChIKey IDHUQZYNJINFBS-VWLVWCDXSA-K Marvin 26.1 7 2026-09-18 +C17376 SMILE CC(C)(O)[C@H]1[C@H]2C[C@H](SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C([O-])=O C21H32N3O8S -3 Marvin 26.1 7 2026-09-18 +C17376 InChI InChI=1S/C21H35N3O8S/c1-20(2,10-25)16(27)17(28)23-6-5-13(26)22-7-8-33-12-9-11-14(21(3,4)32)18(29)24(11)15(12)19(30)31/h11-12,14-16,25,27,32H,5-10H2,1-4H3,(H,22,26)(H,23,28)(H,30,31)/p-3/t11-,12+,14+,15-,16+/m1/s1 C21H32N3O8S -3 Marvin 26.1 7 2026-09-18 +C17376 InChIKey NSMABMGRXUKVDE-IVCRCZCHSA-K Marvin 26.1 7 2026-09-18 +C17377 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17377 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8-,10-/m1/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17377 InChIKey VUDXUIMGYZQRKK-GTNGPMTGSA-L Marvin 26.1 7 2026-09-18 +C17378 SMILE C[NH+]1C2CCC1CC(C2)OC([*])=O C9H15NO2 1 Marvin 26.1 7 2026-09-18 +C17379 SMILE O.[Pb++] H2OPb 2 Marvin 26.1 7 2026-09-18 +C17379 InChI InChI=1S/H2O.Pb/h1H2;/q;+2 H2OPb 2 Marvin 26.1 7 2026-09-18 +C17379 InChIKey XIGSEFJCUIAIOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17380 SMILE CC(=O)N(C(C)=O)c1ccc(cc1C)\N=N\c1ccccc1C C18H19N3O2 0 Marvin 26.1 7 2026-09-18 +C17380 InChI InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+ C18H19N3O2 0 Marvin 26.1 7 2026-09-18 +C17380 InChIKey YIEDSISPYKQADU-FMQUCBEESA-N Marvin 26.1 7 2026-09-18 +C17382 SMILE [Fe++].CC(O)C([O-])=O.CC(O)C([O-])=O C6H10FeO6 0 Marvin 26.1 7 2026-09-18 +C17382 InChI InChI=1S/2C3H6O3.Fe/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2 C6H10FeO6 0 Marvin 26.1 7 2026-09-18 +C17382 InChIKey DKKCQDROTDCQOR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C17383 SMILE [Co++].[O-]S([O-])(=O)=O CoO4S 0 Marvin 26.1 7 2026-09-18 +C17383 InChI InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CoO4S 0 Marvin 26.1 7 2026-09-18 +C17383 InChIKey KTVIXTQDYHMGHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C17384 SMILE CC(CCC=C(C)C)CC=O C10H18O 0 Marvin 26.1 7 2026-09-18 +C17384 InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +C17384 InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17385 SMILE COc1ccc(cc1O)[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-18 +C17385 InChI InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-18 +C17385 InChIKey KXKCTSZYNCDFFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17386 SMILE COc1cc(ccc1O)[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-18 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InChIKey ILJIJWPWFKABMW-VMWPPAERSA-L Marvin 26.1 7 2026-09-18 +C17389 SMILE [Zn++].CC(O)C([O-])=O.CC(O)C([O-])=O C6H10O6Zn 0 Marvin 26.1 7 2026-09-18 +C17389 InChI InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2 C6H10O6Zn 0 Marvin 26.1 7 2026-09-18 +C17389 InChIKey CANRESZKMUPMAE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C17391 SMILE COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C22H24O10 0 Marvin 26.1 7 2026-09-18 +C17391 InChI InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 C22H24O10 0 Marvin 26.1 7 2026-09-18 +C17391 InChIKey NEPMMBQHELYZIW-YMTXFHFDSA-N Marvin 26.1 7 2026-09-18 +C17392 SMILE [SH-].[Ca++] CaHS 1 Marvin 26.1 7 2026-09-18 +C17392 InChI InChI=1S/Ca.H2S/h;1H2/q+2;/p-1 CaHS 1 Marvin 26.1 7 2026-09-18 +C17392 InChIKey QSLZFPQJJGGNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17393 SMILE COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C29H36O15 0 Marvin 26.1 7 2026-09-18 +C17393 InChI InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 C29H36O15 0 Marvin 26.1 7 2026-09-18 +C17393 InChIKey GUMSHIGGVOJLBP-SLRPQMTOSA-N Marvin 26.1 7 2026-09-18 +C17394 SMILE C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +C17394 InChI InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +C17394 InChIKey UIXJVDGAGQPTFR-ZSBHZPGCSA-N Marvin 26.1 7 2026-09-18 +C17395 SMILE CC(O)=NCCC[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C15H23N4O7 -1 Marvin 26.1 7 2026-09-18 +C17395 InChI InChI=1S/C15H24N4O7/c1-7(20)17-4-2-3-8(16)14(23)18-12(15(24)25)13(22)9-6-19-10(21)5-11(19)26-9/h8-9,11-13,22H,2-6,16H2,1H3,(H,17,20)(H,18,23)(H,24,25)/p-1/t8-,9+,11-,12-,13?/m0/s1 C15H23N4O7 -1 Marvin 26.1 7 2026-09-18 +C17395 InChIKey LSRMHWSOHWFVGB-PELMRAPFSA-M Marvin 26.1 7 2026-09-18 +C17396 SMILE C[C@H](O)[C@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 +C17396 InChI InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-2/b4-3+/t6-,8+,10-/m0/s1 C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 +C17396 InChIKey PRPNUZWHFGSGRV-NJFHWYBASA-L Marvin 26.1 7 2026-09-18 +C17397 SMILE C[C@H](O)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17397 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8+,10+/m0/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17397 InChIKey VUDXUIMGYZQRKK-SKWCMTHISA-L Marvin 26.1 7 2026-09-18 +C17398 SMILE C[C@H](O)[C@@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 +C17398 InChI InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-2/b4-3+/t6-,8+,10+/m0/s1 C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 +C17398 InChIKey PRPNUZWHFGSGRV-RZFSBTTISA-L Marvin 26.1 7 2026-09-18 +C17399 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H15N2O8S2 -3 Marvin 26.1 7 2026-09-18 +C17399 InChI InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-3/t6-,8+,10-/m0/s1 C13H15N2O8S2 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-18 +C17401 InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-18 +C17402 SMILE CC\C=C\CC([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 +C17402 InChI InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/p-2/b6-5+/t9-,10+,12-/m1/s1 C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 +C17402 InChIKey QRLCJUNAKLMRGP-ZTWGYATJSA-L Marvin 26.1 7 2026-09-18 +C17403 SMILE CCCCCCCC([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C16H24N2O4S -2 Marvin 26.1 7 2026-09-18 +C17403 InChI InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H24N2O4S -2 Marvin 26.1 7 2026-09-18 +C17403 InChIKey XVASOOUVMJAZNJ-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +C17404 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17404 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 +C17404 InChIKey AZCVBVRUYHKWHU-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +C17405 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CSCC=C)C(=O)N2[C@H]1C([O-])=O C13H16N2O4S2 -2 Marvin 26.1 7 2026-09-18 +C17405 InChI InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/p-2/t8-,9+,11-/m1/s1 C13H16N2O4S2 -2 Marvin 26.1 7 2026-09-18 +C17405 InChIKey QULKGELYPOJSLP-WCABBAIRSA-L Marvin 26.1 7 2026-09-18 +C17409 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 +C17409 InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1/t52-,63-,64+,65-,76+/m1/s1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 +C17409 InChIKey LRBQNJMCXXYXIU-PPKXGCFTSA-M Marvin 26.1 7 2026-09-18 +C17410 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O C57H92O28 0 Marvin 26.1 7 2026-09-18 +C17410 InChI InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1 C57H92O28 0 Marvin 26.1 7 2026-09-18 +C17410 InChIKey CYBWUNOAQPMRBA-NDTOZIJESA-N Marvin 26.1 7 2026-09-18 +C17411 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(OC)c(OC)cc12 C29H39N2O4 1 Marvin 26.1 7 2026-09-18 +C17411 InChI InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/p+1/t18-,21-,25-/m0/s1 C29H39N2O4 1 Marvin 26.1 7 2026-09-18 +C17411 InChIKey FBRKYRSUSJWLHH-HMHJJOSWSA-O Marvin 26.1 7 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COc1cc(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C([O-])=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)cc(OC)c1OC C75H111O36 -1 Marvin 26.1 7 2026-09-18 +C17417 InChI 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InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4-/t13-/m1/s1 C15H16O3 0 Marvin 26.1 7 2026-09-18 +C17425 InChIKey LWCKQMHMTSRRAA-VVOKDJNJSA-N Marvin 26.1 7 2026-09-18 +C17426 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(-c2cc1OC)c34 C20H22NO4 1 Marvin 26.1 7 2026-09-18 +C17426 InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/p+1/t14-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-18 +C17426 InChIKey YJWBWQWUHVXPNC-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C17427 SMILE CC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1 C15H26O2 0 Marvin 26.1 7 2026-09-18 +C17427 InChI InChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-18 +C17427 InChIKey SJKFIHGLULSUCA-SNPRPXQTSA-N Marvin 26.1 7 2026-09-18 +C17428 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 C21H32O12 0 Marvin 26.1 7 2026-09-18 +C17428 InChI InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18+,19+,20-,21-/m1/s1 C21H32O12 0 Marvin 26.1 7 2026-09-18 +C17428 InChIKey CHSDMOZSQFIUGK-MZHNZBIYSA-N Marvin 26.1 7 2026-09-18 +C17429 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@](O)(CO)[C@@H]12 C21H34O12 0 Marvin 26.1 7 2026-09-18 +C17429 InChI InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H34O12 0 Marvin 26.1 7 2026-09-18 +C17429 InChIKey HOCKGUMMVOPFFC-RHMPUOGUSA-N Marvin 26.1 7 2026-09-18 +C17430 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 C27H42O17 0 Marvin 26.1 7 2026-09-18 +C17430 InChI InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3/t11-,12-,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 C27H42O17 0 Marvin 26.1 7 2026-09-18 +C17430 InChIKey ZTHFWSGQXKJHJD-WWSDMLAVSA-N Marvin 26.1 7 2026-09-18 +C17431 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12 C27H44O16 0 Marvin 26.1 7 2026-09-18 +C17431 InChI InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1 C27H44O16 0 Marvin 26.1 7 2026-09-18 +C17431 InChIKey AKTRFOPOAKDICT-GHHIWPQQSA-N Marvin 26.1 7 2026-09-18 +C17432 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +C17432 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +C17432 InChIKey FSCYHDCTHRVSKN-CMVHWAPMSA-K Marvin 26.1 7 2026-09-18 +C17433 SMILE CCCCCCCCCCCCCCCCCCCCCCC C23H48 0 Marvin 26.1 7 2026-09-18 +C17433 InChI InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 C23H48 0 Marvin 26.1 7 2026-09-18 +C17433 InChIKey FIGVVZUWCLSUEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17434 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +C17434 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +C17434 InChIKey NGFSMHKFTZROKJ-SLKMIFNPSA-K Marvin 26.1 7 2026-09-18 +C17435 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +C17435 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +C17435 InChIKey JMVSBFJBMXQNJW-PSTDWBAXSA-K Marvin 26.1 7 2026-09-18 +C17436 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +C17436 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +C17436 InChIKey LSJLEXWXRKTZAJ-KQKACQDCSA-K Marvin 26.1 7 2026-09-18 +C17437 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +C17437 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +C17437 InChIKey IKKLDISSULFFQO-MXWMMQQISA-K Marvin 26.1 7 2026-09-18 +C17438 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +C17438 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +C17438 InChIKey IVLBHBFTRNVIAP-HUIBRQQWSA-K Marvin 26.1 7 2026-09-18 +C17439 SMILE CC(CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)CC\C=C(/C)CCC=C(C)C C20H35O7P2 -3 Marvin 26.1 7 2026-09-18 +C17439 InChI InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+ C20H35O7P2 -3 Marvin 26.1 7 2026-09-18 +C17439 InChIKey YJGANOFPASCZBK-VPMBNJIQSA-K Marvin 26.1 7 2026-09-18 +C17440 SMILE CC(CCCC(C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H37O7P2 -3 Marvin 26.1 7 2026-09-18 +C17440 InChI InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+ C20H37O7P2 -3 Marvin 26.1 7 2026-09-18 +C17440 InChIKey VZBGWADXUJSBTI-HMMYKYKNSA-K Marvin 26.1 7 2026-09-18 +C17441 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O C57H92O27 0 Marvin 26.1 7 2026-09-18 +C17441 InChI InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1 C57H92O27 0 Marvin 26.1 7 2026-09-18 +C17441 InChIKey BDCUGHMNUOTFKX-DDRWPPTGSA-N Marvin 26.1 7 2026-09-18 +C17442 SMILE O=C1CCC[C@@H]2[C@@H]3CCC[NH+]4CCC[C@H](CN12)[C@H]34 C15H25N2O 1 Marvin 26.1 7 2026-09-18 +C17442 InChI InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13-,15-/m1/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-18 +C17442 InChIKey ZSBXGIUJOOQZMP-QVHKTLOISA-O Marvin 26.1 7 2026-09-18 +C17443 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(C)=O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O C59H94O29 0 Marvin 26.1 7 2026-09-18 +C17443 InChI InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 C59H94O29 0 Marvin 26.1 7 2026-09-18 +C17443 InChIKey CNHZRRBWLMSLDX-WNHLAMKZSA-N Marvin 26.1 7 2026-09-18 +C17444 SMILE COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O C26H32O7 0 Marvin 26.1 7 2026-09-18 +C17444 InChI InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 C26H32O7 0 Marvin 26.1 7 2026-09-18 +C17444 InChIKey XMUPAAIHKAIUSU-QRQCRPRQSA-N Marvin 26.1 7 2026-09-18 +C17445 SMILE COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1O C26H32O7 0 Marvin 26.1 7 2026-09-18 +C17445 InChI InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+ C26H32O7 0 Marvin 26.1 7 2026-09-18 +C17445 InChIKey YXLKVASXUULQJH-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 +C17446 SMILE COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O C26H30O6 0 Marvin 26.1 7 2026-09-18 +C17446 InChI InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1 C26H30O6 0 Marvin 26.1 7 2026-09-18 +C17446 InChIKey LTTQKYMNTNISSZ-MWTRTKDXSA-N Marvin 26.1 7 2026-09-18 +C17447 SMILE CCCCCCC\C=C/CC#CC#C[C@@H](O)C=C C17H24O 0 Marvin 26.1 7 2026-09-18 +C17447 InChI InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1 C17H24O 0 Marvin 26.1 7 2026-09-18 +C17447 InChIKey UGJAEDFOKNAMQD-MQNTZWLQSA-N Marvin 26.1 7 2026-09-18 +C17449 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-18 +C17449 InChI InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 +C17449 InChIKey ZROGCCBNZBKLEL-MPRHSVQHSA-N Marvin 26.1 7 2026-09-18 +C17450 SMILE C[C@H](O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34O8 0 Marvin 26.1 7 2026-09-18 +C17450 InChI InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1 C19H34O8 0 Marvin 26.1 7 2026-09-18 +C17450 InChIKey ICINSKFENWFTQI-UNYLSTHLSA-N Marvin 26.1 7 2026-09-18 +C17451 SMILE C[C@@H](O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34O8 0 Marvin 26.1 7 2026-09-18 +C17451 InChI InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1 C19H34O8 0 Marvin 26.1 7 2026-09-18 +C17451 InChIKey ICINSKFENWFTQI-BHYGOWNVSA-N Marvin 26.1 7 2026-09-18 +C17452 SMILE CC(=O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H32O8 0 Marvin 26.1 7 2026-09-18 +C17452 InChI InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1 C19H32O8 0 Marvin 26.1 7 2026-09-18 +C17452 InChIKey UUBHXYINEPOWQI-XHWTUMPSSA-N Marvin 26.1 7 2026-09-18 +C17453 SMILE 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 +C17541 InChI 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 +C17542 InChI 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IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-18 +C17543 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H75O19 -1 Marvin 26.1 7 2026-09-18 +C17543 InChI InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 C48H75O19 -1 Marvin 26.1 7 2026-09-18 +C17543 InChIKey NFZYDZXHKFHPGA-QQHDHSITSA-M Marvin 26.1 7 2026-09-18 +C17544 SMILE CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C C41H70O12 0 Marvin 26.1 7 2026-09-18 +C17544 InChI 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-1 Marvin 26.1 7 2026-09-18 +C17545 InChIKey CGEOMQZMNZQKNQ-GNDIVNLPSA-M Marvin 26.1 7 2026-09-18 +C17546 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C([O-])=O)[C@]3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C47H75O17 -1 Marvin 26.1 7 2026-09-18 +C17546 InChI InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(61-22)60-20-26-32(52)34(54)36(56)39(62-26)64-37-31(51)25(49)19-59-40(37)63-29-11-12-43(4)27(44(29,5)21-48)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/p-1/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1 C47H75O17 -1 Marvin 26.1 7 2026-09-18 +C17546 InChIKey BRIHTFKSRHIMNT-SUJUNPSQSA-M Marvin 26.1 7 2026-09-18 +C17547 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C41H65O13 -1 Marvin 26.1 7 2026-09-18 +C17547 InChI InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/p-1/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 C41H65O13 -1 Marvin 26.1 7 2026-09-18 +C17547 InChIKey RROGHRHLBLVQSG-UUWFFIQNSA-M Marvin 26.1 7 2026-09-18 +C17548 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C([O-])=O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C47H75O16 -1 Marvin 26.1 7 2026-09-18 +C17548 InChI InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(60-22)59-21-26-32(51)34(53)36(55)39(61-26)63-37-31(50)25(48)20-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/p-1/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47-/m0/s1 C47H75O16 -1 Marvin 26.1 7 2026-09-18 +C17548 InChIKey PVIHUXKVGLMWEM-UYGRZQOISA-M Marvin 26.1 7 2026-09-18 +C17549 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C100H154N10O28P2 -12 Marvin 26.1 7 2026-09-18 +C17549 InChI InChI=1S/C100H166N10O28P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(108-79(20)114)90(89(83(60-112)135-100)136-99-85(107-78(19)113)88(117)87(116)82(59-111)134-99)133-77(18)95(122)104-75(16)94(121)110-81(98(126)127)54-55-84(115)109-80(96(123)105-74(15)93(120)106-76(17)97(124)125)53-21-22-57-102-92(119)73(14)103-91(118)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,111-112,116-117H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H,102,119)(H,103,118)(H,104,122)(H,105,123)(H,106,120)(H,107,113)(H,108,114)(H,109,115)(H,110,121)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/p-12/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80-,81+,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C100H154N10O28P2 -12 Marvin 26.1 7 2026-09-18 +C17549 InChIKey UHVZHKZFXLAOQF-BMLJGQHCSA-B Marvin 26.1 7 2026-09-18 +C17550 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C97H150N9O27P2 -11 Marvin 26.1 7 2026-09-18 +C17550 InChI InChI=1S/C97H161N9O27P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(104-77(19)110)88(87(81(59-108)130-97)131-96-83(103-76(18)109)86(113)85(112)80(58-107)129-96)128-75(17)92(117)100-73(15)91(116)106-79(95(121)122)53-54-82(111)105-78(52-20-21-56-99-89(114)71(13)98)93(118)101-72(14)90(115)102-74(16)94(119)120/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,107-108,112-113H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H,99,114)(H,100,117)(H,101,118)(H,102,115)(H,103,109)(H,104,110)(H,105,111)(H,106,116)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-11/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78-,79+,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C97H150N9O27P2 -11 Marvin 26.1 7 2026-09-18 +C17550 InChIKey MMGDIKBAHBHKDI-GCTRGLIYSA-C Marvin 26.1 7 2026-09-18 +C17553 SMILE CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)\C=C\c3ccccc3)[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 C53H78O17 0 Marvin 26.1 7 2026-09-18 +C17553 InChI InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33+,34+,35-,36-,37+,38-,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1 C53H78O17 0 Marvin 26.1 7 2026-09-18 +C17553 InChIKey ZKWQLHAAXWFVPF-BZBRNGFYSA-N Marvin 26.1 7 2026-09-18 +C17555 SMILE COc1ccc(cc1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC=C(C)C)c2O1 C33H40O15 0 Marvin 26.1 7 2026-09-18 +C17555 InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C33H40O15 0 Marvin 26.1 7 2026-09-18 +C17555 InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N Marvin 26.1 7 2026-09-18 +C17556 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +C17556 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 +C17556 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-18 +C17557 SMILE COC(=O)C1(CO)C2CC([NH2+]C\C2=C/C)C23Nc4ccccc4C12CCO3 C21H27N2O4 1 Marvin 26.1 7 2026-09-18 +C17557 InChI InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3+ C21H27N2O4 1 Marvin 26.1 7 2026-09-18 +C17557 InChIKey OQJSSGHGITUGKL-QLKAYGNNSA-O Marvin 26.1 7 2026-09-18 +C17558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C55H90O 0 Marvin 26.1 7 2026-09-18 +C17558 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H90O 0 Marvin 26.1 7 2026-09-18 +C17558 InChIKey TXKJNHBRVLCYFX-NTDVEAECSA-N Marvin 26.1 7 2026-09-18 +C17563 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 +C17563 InChI InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 +C17563 InChIKey CAENGMLSMONNBU-QLYOBGCHSA-M Marvin 26.1 7 2026-09-18 +C17564 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C19H28O11 0 Marvin 26.1 7 2026-09-18 +C17564 InChI InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 C19H28O11 0 Marvin 26.1 7 2026-09-18 +C17564 InChIKey WKXRKKUZTXIFJY-UELUTJGDSA-N Marvin 26.1 7 2026-09-18 +C17565 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C25H38O16 0 Marvin 26.1 7 2026-09-18 +C17565 InChI InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1 C25H38O16 0 Marvin 26.1 7 2026-09-18 +C17565 InChIKey BEDWWZCYHCGAKV-NERULQDISA-N Marvin 26.1 7 2026-09-18 +C17566 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC\C=C/CCCCCC C38H70O4 0 Marvin 26.1 7 2026-09-18 +C17566 InChI InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1 C38H70O4 0 Marvin 26.1 7 2026-09-18 +C17566 InChIKey DPQCZNIGGNJGTD-MVCBGFDASA-N Marvin 26.1 7 2026-09-18 +C17567 SMILE COc1cc2[C@@H](Cc3ccc(O)cc3)[N+](C)(C)CCc2cc1O C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C17567 InChI InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +C17567 InChIKey ZKTMLINFIQCERN-QGZVFWFLSA-O Marvin 26.1 7 2026-09-18 +C17568 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C39H58O4 0 Marvin 26.1 7 2026-09-18 +C17568 InChI InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H58O4 0 Marvin 26.1 7 2026-09-18 +C17568 InChIKey GXNFPEOUKFOTKY-LPHQIWJTSA-N Marvin 26.1 7 2026-09-18 +C17569 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-18 +C17569 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-18 +C17569 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-18 +C17570 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 +C17570 InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-18 +C17570 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 +C17571 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](CO)[C@]1(O)C=O C21H42N7O13 3 Marvin 26.1 7 2026-09-18 +C17571 InChI InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O13 3 Marvin 26.1 7 2026-09-18 +C17571 InChIKey OFNXOACBUMGOPC-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 +C17572 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](OC([O-])=N)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C8H15N4O9P -2 Marvin 26.1 7 2026-09-18 +C17572 InChI InChI=1S/C8H17N4O9P/c9-7(10)12-1-2(13)6(20-8(11)16)4(15)3(14)5(1)21-22(17,18)19/h1-6,13-15H,(H2,11,16)(H4,9,10,12)(H2,17,18,19)/p-2/t1-,2-,3+,4+,5+,6+/m0/s1 C8H15N4O9P -2 Marvin 26.1 7 2026-09-18 +C17572 InChIKey YIKQEDKIDOHFKU-NCGNNJKGSA-L Marvin 26.1 7 2026-09-18 +C17573 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC([O-])=N)[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H40N5O14 1 Marvin 26.1 7 2026-09-18 +C17573 InChI InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/p+1/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1 C21H40N5O14 1 Marvin 26.1 7 2026-09-18 +C17573 InChIKey RQLDKUSQKQMFCN-AEXVNIBOSA-O Marvin 26.1 7 2026-09-18 +C17574 SMILE N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H15N2O4 1 Marvin 26.1 7 2026-09-18 +C17574 InChI InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+1/t1-,2+,3+,4+,5-,6- C6H15N2O4 1 Marvin 26.1 7 2026-09-18 +C17574 InChIKey ANLMVXSIPASBFL-MBWODLHSSA-O Marvin 26.1 7 2026-09-18 +C17575 SMILE CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]([NH2+]C)[C@@H]1O C8H19N2O4 1 Marvin 26.1 7 2026-09-18 +C17575 InChI InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/p+1/t3-,4+,5+,6+,7-,8- C8H19N2O4 1 Marvin 26.1 7 2026-09-18 +C17575 InChIKey QRJMLIPXTTYRMQ-SYJWXDLUSA-O Marvin 26.1 7 2026-09-18 +C17576 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C6H12NO5 1 Marvin 26.1 7 2026-09-18 +C17576 InChI InChI=1S/C6H11NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4,6,8-10,12H,7H2/p+1/t1-,2-,3+,4+,6-/m0/s1 C6H12NO5 1 Marvin 26.1 7 2026-09-18 +C17576 InChIKey QLDKHEMAGFIRMK-URDJKYRMSA-O Marvin 26.1 7 2026-09-18 +C17577 SMILE O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +C17577 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5+ C6H10O6 0 Marvin 26.1 7 2026-09-18 +C17577 InChIKey VYEGBDHSGHXOGT-BWWDGMNMSA-N Marvin 26.1 7 2026-09-18 +C17578 SMILE [NH3+][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C17578 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2+,3-,4-,5+,6- C6H14NO5 1 Marvin 26.1 7 2026-09-18 +C17578 InChIKey JXAOTICXQLILTC-WJVUKCJRSA-O Marvin 26.1 7 2026-09-18 +C17579 SMILE CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)\C(\[O-])=N\[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2O)[C@@H](O)[C@@H]1O C23H28NO12 -1 Marvin 26.1 7 2026-09-18 +C17579 InChI InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/p-1/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1 C23H28NO12 -1 Marvin 26.1 7 2026-09-18 +C17579 InChIKey YQYJSBFKSSDGFO-IIHALWDASA-M Marvin 26.1 7 2026-09-18 +C17580 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +C17580 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +C17580 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-18 +C17581 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-18 +C17581 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-18 +C17581 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-18 +C17582 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-18 +C17582 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-18 +C17582 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-18 +C17583 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-18 +C17583 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-18 +C17583 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-18 +C17584 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +C17584 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +C17584 InChIKey NSKGQURZWSPSBC-FEIQWUCZSA-R Marvin 26.1 7 2026-09-18 +C17585 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +C17585 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +C17585 InChIKey XEQLFNPSYWZPOW-SVRMBHBBSA-Q Marvin 26.1 7 2026-09-18 +C17586 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +C17586 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +C17586 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-18 +C17587 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-18 +C17587 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-18 +C17587 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-18 +C17588 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-18 +C17588 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-18 +C17588 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 +C17589 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-18 +C17589 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-18 +C17589 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 +C17590 SMILE OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C17590 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 C15H14O6 0 Marvin 26.1 7 2026-09-18 +C17590 InChIKey PFTAWBLQPZVEMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17591 SMILE COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(c34)-c2c1O 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InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14-,18+,21+/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +C17598 InChIKey JMIAZDVHNCCPDM-PMJXBNNDSA-O Marvin 26.1 7 2026-09-18 +C17599 SMILE COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C13H18O7 0 Marvin 26.1 7 2026-09-18 +C17599 InChI InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-18 +C17599 InChIKey SIXFVXJMCGPTRB-UJPOAAIJSA-N Marvin 26.1 7 2026-09-18 +C17600 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-18 +C17600 InChI InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-18 +C17600 InChIKey ZCSDEGFPWXFQLB-WRHRXROUSA-M Marvin 26.1 7 2026-09-18 +C17601 SMILE O=C1OCC=C1 C4H4O2 0 Marvin 26.1 7 2026-09-18 +C17601 InChI InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 C4H4O2 0 Marvin 26.1 7 2026-09-18 +C17601 InChIKey VIHAEDVKXSOUAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17602 SMILE O=C1CC=CO1 C4H4O2 0 Marvin 26.1 7 2026-09-18 +C17602 InChI InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2 C4H4O2 0 Marvin 26.1 7 2026-09-18 +C17602 InChIKey RHDGNLCLDBVESU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17603 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@]2(O)[C@@H]1O C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17603 InChI InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17603 InChIKey NFDGWGXWJZESMB-QRTUWBSPSA-N Marvin 26.1 7 2026-09-18 +C17604 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(CO)C2=C1 C15H24O2 0 Marvin 26.1 7 2026-09-18 +C17604 InChI InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-18 +C17604 InChIKey LDJXWXVSJIWCST-KCPJHIHWSA-N Marvin 26.1 7 2026-09-18 +C17605 SMILE CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O C15H24O3 0 Marvin 26.1 7 2026-09-18 +C17605 InChI InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 +C17605 InChIKey KAQCTOHOWHIWCT-AHDPXTMNSA-N Marvin 26.1 7 2026-09-18 +C17606 SMILE CC(C)[C@@H]1CC\C(CO)=C/CCC(=C)[C@@H](O)[C@@H]1O C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17606 InChI InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17606 InChIKey DXLKOOQBJKRNLJ-AZTPNKIGSA-N Marvin 26.1 7 2026-09-18 +C17607 SMILE CC(C)[C@@H]1CC\C(C=O)=C/CCC(=C)[C@@H](O)[C@@H]1O C15H24O3 0 Marvin 26.1 7 2026-09-18 +C17607 InChI InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 +C17607 InChIKey PCRVESNDQGVHLI-AZTPNKIGSA-N Marvin 26.1 7 2026-09-18 +C17608 SMILE CC(C)[C@@H]1CC\C(CO)=C\CCC(=C)[C@@H](O)[C@@H]1O C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17608 InChI InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6-/t13-,14+,15+/m0/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17608 InChIKey DXLKOOQBJKRNLJ-INYXVGHSSA-N Marvin 26.1 7 2026-09-18 +C17609 SMILE CC(=C)C1CCC2(C)CCC3OC1C2(O)C3=C C15H22O2 0 Marvin 26.1 7 2026-09-18 +C17609 InChI InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 C15H22O2 0 Marvin 26.1 7 2026-09-18 +C17609 InChIKey IMIAOSAKRWYJIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17610 SMILE CC(C)(O)[C@@H]1CCC(=C)[C@@H](O)CCC(=C)[C@@H](O)C1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17610 InChI InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +C17610 InChIKey ZJQHXIIOVKOVID-RDBSUJKOSA-N Marvin 26.1 7 2026-09-18 +C17611 SMILE CC(C)=CC1C(CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-18 +C17611 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +C17611 InChIKey HIPIENNKVJCMAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17612 SMILE CC1=CC[C@@H](CC1=O)C(C)(O)C\C=C\C(C)(C)O C15H24O3 0 Marvin 26.1 7 2026-09-18 +C17612 InChI 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InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10?,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C19H34O10 0 Marvin 26.1 7 2026-09-18 +C17614 InChIKey VXNMHZVTDWLWRX-ZNGULQCWSA-N Marvin 26.1 7 2026-09-18 +C17615 SMILE Oc1ccc(CCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CCc2ccc(O)c(O)c2)cc1O C28H42N4O6 0 Marvin 26.1 7 2026-09-18 +C17615 InChI InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) C28H42N4O6 0 Marvin 26.1 7 2026-09-18 +C17615 InChIKey IOLDDENZPBFBHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17616 SMILE [NH3+]CCCN(CCCC[NH2+]CCCN=C([O-])CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 +C17616 InChI InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 +C17616 InChIKey IWRAOCFRRTWUDF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17617 SMILE [NH3+]CCCN(CCCCN(CCC[NH3+])C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H44N4O6 2 Marvin 26.1 7 2026-09-18 +C17617 InChI InChI=1S/C28H42N4O6/c29-13-3-17-31(27(37)11-7-21-5-9-23(33)25(35)19-21)15-1-2-16-32(18-4-14-30)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,33-36H,1-4,7-8,11-18,29-30H2/p+2 C28H44N4O6 2 Marvin 26.1 7 2026-09-18 +C17617 InChIKey MRBLTJLKQIHRTP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17618 SMILE [NH3+]CCC[NH2+]CCCCN(CCCN=C([O-])CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 +C17618 InChI InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 +C17618 InChIKey VZOUDULKCUBJHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17619 SMILE CC([NH+](C)C)C(=O)N1c2ccccc2Sc2ccccc12 C17H19N2OS 1 Marvin 26.1 7 2026-09-18 +C17619 InChI InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1 C17H19N2OS 1 Marvin 26.1 7 2026-09-18 +C17619 InChIKey POZJNEBUHLZROM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17620 SMILE CC1(C)OC2(C)C(O)CC1CC2O C10H18O3 0 Marvin 26.1 7 2026-09-18 +C17620 InChI InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 C10H18O3 0 Marvin 26.1 7 2026-09-18 +C17620 InChIKey JSNQSLSBBZFGBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17621 SMILE C\C(CO)=C/CC\C(C)=C\CO C10H18O2 0 Marvin 26.1 7 2026-09-18 +C17621 InChI 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InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 C45H38O18 0 Marvin 26.1 7 2026-09-18 +C17624 InChIKey MOJZMWJRUKIQGL-XILRTYJMSA-N Marvin 26.1 7 2026-09-18 +C17625 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C60H50O24 0 Marvin 26.1 7 2026-09-18 +C17625 InChI 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InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 C45H36O18 0 Marvin 26.1 7 2026-09-18 +C17631 InChIKey BYSRPHRKESMCPO-LQNPQWRQSA-N Marvin 26.1 7 2026-09-18 +C17632 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H36O18 0 Marvin 26.1 7 2026-09-18 +C17632 InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1 C45H36O18 0 Marvin 26.1 7 2026-09-18 +C17632 InChIKey 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InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+ C16H26O7 0 Marvin 26.1 7 2026-09-18 +C17634 InChIKey CMULNSPKSRFQAF-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 +C17635 SMILE CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1 C16H26O7 0 Marvin 26.1 7 2026-09-18 +C17635 InChI InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3 C16H26O7 0 Marvin 26.1 7 2026-09-18 +C17635 InChIKey ZJJQMILJDZZZHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17636 SMILE CC1CC\C(=C(\C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1 C16H26O7 0 Marvin 26.1 7 2026-09-18 +C17636 InChI InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+ C16H26O7 0 Marvin 26.1 7 2026-09-18 +C17636 InChIKey WDPNMVOXTFKLMJ-MDZDMXLPSA-N Marvin 26.1 7 2026-09-18 +C17637 SMILE CC1CCC(C(=C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1 C16H26O7 0 Marvin 26.1 7 2026-09-18 +C17637 InChI 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XFZJEEAOWLFHDH-NFJBMHMQSA-N Marvin 26.1 7 2026-09-18 +C17640 SMILE O[C@@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-18 +C17640 InChI InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1 C30H26O12 0 Marvin 26.1 7 2026-09-18 +C17640 InChIKey GMISZFQPFDAPGI-CVJZBMGUSA-N Marvin 26.1 7 2026-09-18 +C17641 SMILE CC(C)[C@@]1(O)CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H30O7 0 Marvin 26.1 7 2026-09-18 +C17641 InChI InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15+,16+,17-,18-,19-,20-/m0/s1 C20H30O7 0 Marvin 26.1 7 2026-09-18 +C17641 InChIKey IJPNDQQOKFKBRG-IFOVGMLESA-N Marvin 26.1 7 2026-09-18 +C17642 SMILE CC(C)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H28O6 0 Marvin 26.1 7 2026-09-18 +C17642 InChI InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16+,17-,18-,19-,20-/m0/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 +C17642 InChIKey GUZTTZMSRBAQKX-IVSPXSSRSA-N Marvin 26.1 7 2026-09-18 +C17643 SMILE C[C@@H](CO)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H28O7 0 Marvin 26.1 7 2026-09-18 +C17643 InChI InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16+,17-,18-,19-,20-/m0/s1 C20H28O7 0 Marvin 26.1 7 2026-09-18 +C17643 InChIKey BKRBOORGXGTRIL-QZIHVOCISA-N Marvin 26.1 7 2026-09-18 +C17644 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17644 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17644 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-18 +C17645 SMILE CC(CO)C1=C(C)[C@]2(O)[C@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O C20H30O7 0 Marvin 26.1 7 2026-09-18 +C17645 InChI InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1 C20H30O7 0 Marvin 26.1 7 2026-09-18 +C17645 InChIKey WIFHAKQJYHVTQK-TZKDRYALSA-N Marvin 26.1 7 2026-09-18 +C17646 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17646 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17646 InChIKey KXGVEGMKQFWNSR-MFSKYVBHSA-M Marvin 26.1 7 2026-09-18 +C17647 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17647 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17647 InChIKey DKPMWHFRUGMUKF-GDYCBZMLSA-M Marvin 26.1 7 2026-09-18 +C17648 SMILE CC(CO)[C@@]1(O)C[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C C20H32O8 0 Marvin 26.1 7 2026-09-18 +C17648 InChI InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 C20H32O8 0 Marvin 26.1 7 2026-09-18 +C17648 InChIKey LIGPZBKBGCJTGC-VSDDQSBZSA-N Marvin 26.1 7 2026-09-18 +C17649 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17649 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17649 InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-M Marvin 26.1 7 2026-09-18 +C17650 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17650 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17650 InChIKey GYUVAHWOVINGNE-RMVWDZDYSA-M Marvin 26.1 7 2026-09-18 +C17651 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O6 -1 Marvin 26.1 7 2026-09-18 +C17651 InChI InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/p-1/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1 C24H39O6 -1 Marvin 26.1 7 2026-09-18 +C17651 InChIKey UJYLRDMHTJWIQW-SWSYAYITSA-M Marvin 26.1 7 2026-09-18 +C17652 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@H]2CC[C@](C)(O)[C@@H]42)[C@@]13C C20H32O5 0 Marvin 26.1 7 2026-09-18 +C17652 InChI InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16+,17-,18+,19?,20+/m0/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 +C17652 InChIKey RZCWUZMNOGOMNA-UBOJSRQSSA-N Marvin 26.1 7 2026-09-18 +C17653 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C C20H32O6 0 Marvin 26.1 7 2026-09-18 +C17653 InChI InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15-,16-,17+,18+,19?,20+/m0/s1 C20H32O6 0 Marvin 26.1 7 2026-09-18 +C17653 InChIKey SHKTYUCWKCFSRV-CZKDAFKMSA-N Marvin 26.1 7 2026-09-18 +C17654 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17654 InChI InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17654 InChIKey SLDVWYDDPPFGHK-WEZRZJDESA-M Marvin 26.1 7 2026-09-18 +C17655 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C C20H32O6 0 Marvin 26.1 7 2026-09-18 +C17655 InChI InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16?,17+,18+,19?,20+/m0/s1 C20H32O6 0 Marvin 26.1 7 2026-09-18 +C17655 InChIKey HQUSKUTUDDZKOD-UTOMUYHSSA-N Marvin 26.1 7 2026-09-18 +C17656 SMILE CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C C20H32O5 0 Marvin 26.1 7 2026-09-18 +C17656 InChI InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 +C17656 InChIKey HYKMWLWHCAPOKZ-GNUHJVPASA-N Marvin 26.1 7 2026-09-18 +C17657 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17657 InChI InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17657 InChIKey JVQJVQQIJKFTBS-OIQRMTBLSA-M Marvin 26.1 7 2026-09-18 +C17658 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 +C17658 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 +C17658 InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-M Marvin 26.1 7 2026-09-18 +C17659 SMILE CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2 C20H30O8 0 Marvin 26.1 7 2026-09-18 +C17659 InChI InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12-,13-,14-,15+,16-,17+,18?,19?,20-/m1/s1 C20H30O8 0 Marvin 26.1 7 2026-09-18 +C17659 InChIKey KFWCNRCQYZWAFT-LHJGZPAUSA-N Marvin 26.1 7 2026-09-18 +C17660 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17660 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17660 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-18 +C17661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17661 InChI InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17661 InChIKey ZHCAAZIHTDCFJX-QLEQUTGBSA-M Marvin 26.1 7 2026-09-18 +C17662 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17662 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17662 InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-M Marvin 26.1 7 2026-09-18 +C17663 SMILE CC(=O)OCCCc1ccccc1 C11H14O2 0 Marvin 26.1 7 2026-09-18 +C17663 InChI InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 +C17663 InChIKey JRJGKUTZNBZHNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17664 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17664 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17664 InChIKey RUDATBOHQWOJDD-IKAPKQLESA-M Marvin 26.1 7 2026-09-18 +C17665 SMILE CC(COC(C)=O)c1ccccc1 C11H14O2 0 Marvin 26.1 7 2026-09-18 +C17665 InChI InChI=1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 +C17665 InChIKey RVPTTWAAIKMYAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17666 SMILE CCC(OC(C)=O)c1ccccc1 C11H14O2 0 Marvin 26.1 7 2026-09-18 +C17666 InChI InChI=1S/C11H14O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 +C17666 InChIKey KPUCACGWLYWKKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17667 SMILE C[C@H](CCC([O-])=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17667 InChI InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16+,17+,18-,19-,21-,22+,23+,24+/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17667 InChIKey PFMAXGIVRQIQPX-JSFQCDATSA-M 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OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-18 +C17675 InChI InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 +C17675 InChIKey UBFTZAGDGOMJQE-SACPXRHSSA-N Marvin 26.1 7 2026-09-18 +C17676 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 C15H28O2 0 Marvin 26.1 7 2026-09-18 +C17676 InChI InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1 C15H28O2 0 Marvin 26.1 7 2026-09-18 +C17676 InChIKey LKKDASYGWYYFIK-QHSBEEBCSA-N Marvin 26.1 7 2026-09-18 +C17677 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3c(O)cc(CC=C)cc3Oc3ccc(CC=C)cc3)[C@@H]2C1 C33H44O4 0 Marvin 26.1 7 2026-09-18 +C17677 InChI InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 C33H44O4 0 Marvin 26.1 7 2026-09-18 +C17677 InChIKey AGBYBGPUAJZWDY-CLRSYFRZSA-N Marvin 26.1 7 2026-09-18 +C17678 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(CO)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C29H36O15 0 Marvin 26.1 7 2026-09-18 +C17678 InChI InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ C29H36O15 0 Marvin 26.1 7 2026-09-18 +C17678 InChIKey QLZWUGOYBODRLF-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +C17679 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C35H46O20 0 Marvin 26.1 7 2026-09-18 +C17679 InChI InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+ C35H46O20 0 Marvin 26.1 7 2026-09-18 +C17679 InChIKey MGCIVWNKCIWQHX-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +C17680 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C41H56O25 0 Marvin 26.1 7 2026-09-18 +C17680 InChI InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+ C41H56O25 0 Marvin 26.1 7 2026-09-18 +C17680 InChIKey GICILYIKUQJYMI-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 +C17682 SMILE 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COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C30H32O9 0 Marvin 26.1 7 2026-09-18 +C17684 InChI InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 C30H32O9 0 Marvin 26.1 7 2026-09-18 +C17684 InChIKey PYLYQTVVQXPBIJ-OUZJQUPYSA-N Marvin 26.1 7 2026-09-18 +C17685 SMILE COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C31H34O9 0 Marvin 26.1 7 2026-09-18 +C17685 InChI InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 C31H34O9 0 Marvin 26.1 7 2026-09-18 +C17685 InChIKey KNSPNZVXPUCWMJ-WHNHDLKRSA-N Marvin 26.1 7 2026-09-18 +C17686 SMILE COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c(O)c(c3)C(CO)C(O)c3ccc(O)c(OC)c3)COC2=O)ccc1O C30H34O10 0 Marvin 26.1 7 2026-09-18 +C17686 InChI InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 C30H34O10 0 Marvin 26.1 7 2026-09-18 +C17686 InChIKey BWOAMGHNXHLWMX-BAOMQRJLSA-N Marvin 26.1 7 2026-09-18 +C17687 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17687 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +C17687 InChIKey KXGVEGMKQFWNSR-WFTUMUMQSA-M Marvin 26.1 7 2026-09-18 +C17688 SMILE [Al+3].CC(=O)CC([O-])=O.CC(=O)CC([O-])=O.CC(=O)CC([O-])=O C12H15AlO9 0 Marvin 26.1 7 2026-09-18 +C17688 InChI InChI=1S/3C4H6O3.Al/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/q;;;+3/p-3 C12H15AlO9 0 Marvin 26.1 7 2026-09-18 +C17688 InChIKey DEVXQDKRGJCZMV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C17689 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17689 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17689 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-18 +C17690 SMILE CC(O)CCc1ccc(O)cc1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C17690 InChI InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C17690 InChIKey SFUCGABQOMYVJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17701 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C17H35N3O11 2 Marvin 26.1 7 2026-09-18 +C17701 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17H35N3O11 2 Marvin 26.1 7 2026-09-18 +C17701 InChIKey BIVUTZYWJNTGDG-GTMVCPGISA-P Marvin 26.1 7 2026-09-18 +C17702 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C19H41N4O10 3 Marvin 26.1 7 2026-09-18 +C17702 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H41N4O10 3 Marvin 26.1 7 2026-09-18 +C17702 InChIKey HFLKNINDVFJPQT-ZFAMMYHGSA-Q Marvin 26.1 7 2026-09-18 +C17703 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C20H43N4O10 3 Marvin 26.1 7 2026-09-18 +C17703 InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H43N4O10 3 Marvin 26.1 7 2026-09-18 +C17703 InChIKey BRZYSWJRSDMWLG-DJWUNRQOSA-Q Marvin 26.1 7 2026-09-18 +C17704 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O9 5 Marvin 26.1 7 2026-09-18 +C17704 InChI InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O9 5 Marvin 26.1 7 2026-09-18 +C17704 InChIKey YQGZDAPJXRYYLX-ZFAMMYHGSA-S Marvin 26.1 7 2026-09-18 +C17705 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O9 5 Marvin 26.1 7 2026-09-18 +C17705 InChI InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O9 5 Marvin 26.1 7 2026-09-18 +C17705 InChIKey WYJSPPYVEJPMJA-DJWUNRQOSA-S Marvin 26.1 7 2026-09-18 +C17706 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +C17706 InChI InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +C17706 InChIKey DNYGXMICFMACRA-XHEDQWPISA-S Marvin 26.1 7 2026-09-18 +C17707 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C29H60N5O18 5 Marvin 26.1 7 2026-09-18 +C17707 InChI InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C29H60N5O18 5 Marvin 26.1 7 2026-09-18 +C17707 InChIKey DBLVDAUGBTYDFR-SWMBIRFSSA-S Marvin 26.1 7 2026-09-18 +C17708 SMILE CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)C[NH3+] C17H39N5O6 4 Marvin 26.1 7 2026-09-18 +C17708 InChI InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 C17H39N5O6 4 Marvin 26.1 7 2026-09-18 +C17708 InChIKey BIDUPMYXGFNAEJ-APGVDKLISA-R Marvin 26.1 7 2026-09-18 +C17709 SMILE C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17709 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17709 InChIKey WFMQYKIRAVMXSU-LCVFDZPESA-R Marvin 26.1 7 2026-09-18 +C17710 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 +C17710 InChI InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 +C17710 InChIKey NEFDRWXEVITQMN-JWYRXTSNSA-R Marvin 26.1 7 2026-09-18 +C17711 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 +C17711 InChI InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 +C17711 InChIKey GKYYNFPFPFRFFN-LHPGNBRISA-R Marvin 26.1 7 2026-09-18 +C17712 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-18 +C17712 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-18 +C17712 InChIKey UOZODPSAJZTQNH-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 +C17714 SMILE CCCCCCC([O-])=O C7H13O2 -1 Marvin 26.1 7 2026-09-18 +C17714 InChI InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 C7H13O2 -1 Marvin 26.1 7 2026-09-18 +C17714 InChIKey MNWFXJYAOYHMED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17715 SMILE CCCCCCCCCCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-18 +C17715 InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-18 +C17715 InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17716 SMILE O[C@H](C=C)C#CC#CC\C=C/CCCCCC=C C17H22O 0 Marvin 26.1 7 2026-09-18 +C17716 InChI InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1 C17H22O 0 Marvin 26.1 7 2026-09-18 +C17716 InChIKey JRLHSTVTOOELAF-QXPKXGMISA-N Marvin 26.1 7 2026-09-18 +C17717 SMILE C#CC#CCc1ccccc1 C11H8 0 Marvin 26.1 7 2026-09-18 +C17717 InChI InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 C11H8 0 Marvin 26.1 7 2026-09-18 +C17717 InChIKey ZZGANZXITREHOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17718 SMILE [Na].Cc1conc1[N-]S(=O)(=O)c1ccc(N)cc1 C10H10N3NaO3S -1 Marvin 26.1 7 2026-09-18 +C17718 InChI InChI=1S/C10H10N3O3S.Na.H/c1-7-6-16-12-10(7)13-17(14,15)9-4-2-8(11)3-5-9;;/h2-6H,11H2,1H3;;/q-1;; C10H10N3NaO3S -1 Marvin 26.1 7 2026-09-18 +C17718 InChIKey HNYWPNAAJSBGMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17719 SMILE [O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O C10H20N6O12 0 Marvin 26.1 7 2026-09-18 +C17719 InChI InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2 C10H20N6O12 0 Marvin 26.1 7 2026-09-18 +C17719 InChIKey DLDKCSIJFIPYRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17720 SMILE [O-]C(Cc1ccc(cc1)-c1ccccc1)=[NH+]c1ccccn1 C19H16N2O 0 Marvin 26.1 7 2026-09-18 +C17720 InChI InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) C19H16N2O 0 Marvin 26.1 7 2026-09-18 +C17720 InChIKey PWHROYKAGRUWDQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17721 SMILE C=COC=C C4H6O 0 Marvin 26.1 7 2026-09-18 +C17721 InChI InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 C4H6O 0 Marvin 26.1 7 2026-09-18 +C17721 InChIKey QYKIQEUNHZKYBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17722 SMILE CC(C)C1(CC(Br)=C)C([O-])=NC(=O)N(C)C1=O C11H14BrN2O3 -1 Marvin 26.1 7 2026-09-18 +C17722 InChI InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)/p-1 C11H14BrN2O3 -1 Marvin 26.1 7 2026-09-18 +C17722 InChIKey WGMASVSHOSNKMF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17723 SMILE CC(C)C[NH2+]CCOC(=O)c1cccc(N)c1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 +C17723 InChI InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3/p+1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 +C17723 InChIKey BXMFKNRZTLNAFY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17724 SMILE CCN1C(=O)OC(C)(C)C1=O C7H11NO3 0 Marvin 26.1 7 2026-09-18 +C17724 InChI InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3 C7H11NO3 0 Marvin 26.1 7 2026-09-18 +C17724 InChIKey SIGSNYAYBSJATD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17725 SMILE CCC1(C([O-])=NC(=O)[NH+]=C1[O-])C1=CCCCCC1 C13H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C17725 InChI InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)/p-1 C13H17N2O3 -1 Marvin 26.1 7 2026-09-18 +C17725 InChIKey PAZQYDJGLKSCSI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17726 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17726 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17726 InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-M Marvin 26.1 7 2026-09-18 +C17727 SMILE 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InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23) C20H18N2O 0 Marvin 26.1 7 2026-09-18 +C17729 InChIKey DWODOIKZDGJOPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17730 SMILE CCC1(CC)C([O-])=NCCC1=O C9H14NO2 -1 Marvin 26.1 7 2026-09-18 +C17730 InChI InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)/p-1 C9H14NO2 -1 Marvin 26.1 7 2026-09-18 +C17730 InChIKey RGEVWUKXWFOAID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17731 SMILE [Na+].[O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7NaO7 -1 Marvin 26.1 7 2026-09-18 +C17731 InChI InChI=1S/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-2/t12?,13-;/m0./s1 C20H21N7NaO7 -1 Marvin 26.1 7 2026-09-18 +C17731 InChIKey UDDUKFYJPZYIPC-ZEDZUCNESA-L Marvin 26.1 7 2026-09-18 +C17732 SMILE [Mg++].OO H2MgO2 2 Marvin 26.1 7 2026-09-18 +C17732 InChI InChI=1S/Mg.H2O2/c;1-2/h;1-2H/q+2; H2MgO2 2 Marvin 26.1 7 2026-09-18 +C17732 InChIKey BRQSHRVUMGSDOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17733 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 +C17733 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 +C17733 InChIKey LLFIMDUWAVPJEJ-DFZGJWFWSA-N Marvin 26.1 7 2026-09-18 +C17734 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C([O-])=O)C1(C)C C32H47O5 -1 Marvin 26.1 7 2026-09-18 +C17734 InChI InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/p-1/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 C32H47O5 -1 Marvin 26.1 7 2026-09-18 +C17734 InChIKey FTQDJVZNPJRVPG-XWEVEMRCSA-M Marvin 26.1 7 2026-09-18 +C17735 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 +C17735 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 +C17735 InChIKey LLFIMDUWAVPJEJ-IPLAFFEMSA-N Marvin 26.1 7 2026-09-18 +C17737 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17737 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +C17737 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-18 +C17740 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)\C=C\c1ccc(O)cc1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17740 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b8-5+/t21-,25-,26-,27+,31-/m1/s1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C17740 InChIKey FZWJGTSJBJBNKS-VVHSVQLPSA-I Marvin 26.1 7 2026-09-18 +C17741 SMILE COc1cc(\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C17741 InChI InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C17741 InChIKey KBVPPTKWCRMUEW-KEJNSVKLSA-I Marvin 26.1 7 2026-09-18 +C17742 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-18 +C17742 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- C20H18O5 0 Marvin 26.1 7 2026-09-18 +C17742 InChIKey UEPVWRDHSPMIAZ-IZTHOABVSA-N Marvin 26.1 7 2026-09-18 +C17743 SMILE O\C(\C=C\c1ccc(O)cc1)=C/C(=O)/C=C/c1ccc(O)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-18 +C17743 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- C19H16O4 0 Marvin 26.1 7 2026-09-18 +C17743 InChIKey YXAKCQIIROBKOP-HSSGTREWSA-N Marvin 26.1 7 2026-09-18 +C17744 SMILE CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)cc1 C16H20O3 0 Marvin 26.1 7 2026-09-18 +C17744 InChI InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12- C16H20O3 0 Marvin 26.1 7 2026-09-18 +C17744 InChIKey BWAVVEBSGHWPHL-QUHNVXOFSA-N Marvin 26.1 7 2026-09-18 +C17745 SMILE CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(O)c1 C16H20O4 0 Marvin 26.1 7 2026-09-18 +C17745 InChI InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11- C16H20O4 0 Marvin 26.1 7 2026-09-18 +C17745 InChIKey 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InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38+,39+,40-,41+,42+,43+/m0/s1 C45H38O18 0 Marvin 26.1 7 2026-09-18 +C17897 InChIKey MOJZMWJRUKIQGL-LKMJJRCWSA-N Marvin 26.1 7 2026-09-18 +C17898 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4CC3c2cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +C17898 InChI InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +C17898 InChIKey UWEHVAXMSWXKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17899 SMILE COC1=C[C@@]23CC[NH+](C)[C@@H](Cc4ccc(OC)c(O)c24)[C@H]3CC1=O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C17899 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/p+1/t12-,13+,19-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +C17899 InChIKey OWDQPILTDJLGCN-QHRIQVFBSA-O Marvin 26.1 7 2026-09-18 +C17900 SMILE O[C@H]1C[C@H]2OC(=O)C=C2C=C1 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C17900 InChI InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7-/m1/s1 C8H8O3 0 Marvin 26.1 7 2026-09-18 +C17900 InChIKey RAXNUTINVDSFEU-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 +C17901 SMILE CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +C17901 InChI InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C17901 InChIKey XVXPXUMUGATHPD-JMJRLLIOSA-N Marvin 26.1 7 2026-09-18 +C17902 SMILE C[C@H]1[C@H](OC(=O)N1C)c1ccccc1 C11H13NO2 0 Marvin 26.1 7 2026-09-18 +C17902 InChI InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1 C11H13NO2 0 Marvin 26.1 7 2026-09-18 +C17902 InChIKey MNYARIILPGRTQL-WPRPVWTQSA-N Marvin 26.1 7 2026-09-18 +C17903 SMILE C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-18 +C17903 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11+/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +C17903 InChIKey FMCGSUUBYTWNDP-GXSJLCMTSA-O Marvin 26.1 7 2026-09-18 +C17904 SMILE CC(=C)[C@@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +C17904 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7-,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +C17904 InChIKey VLSMHEGGTFMBBZ-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 +C17905 SMILE OC(=NCCc1ccc(O)cc1)c1cc2cc(O)c(O)cc2c(-c2ccc(O)c(O)c2)c1C([O-])=NCCc1ccc(O)cc1 C34H29N2O8 -1 Marvin 26.1 7 2026-09-18 +C17905 InChI InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)/p-1 C34H29N2O8 -1 Marvin 26.1 7 2026-09-18 +C17905 InChIKey CLNINZAIEQRASP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17906 SMILE Oc1ccc(CCNC(=O)C2=Cc3cc(O)c(O)cc3[C@@H]([C@H]2C([O-])=NCCc2ccc(O)cc2)c2ccc(O)c(O)c2)cc1 C34H31N2O8 -1 Marvin 26.1 7 2026-09-18 +C17906 InChI InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/p-1/t31-,32-/m0/s1 C34H31N2O8 -1 Marvin 26.1 7 2026-09-18 +C17906 InChIKey XENYXHLAFMZULS-ACHIHNKUSA-M Marvin 26.1 7 2026-09-18 +C17907 SMILE COc1cc2C=C([C@@H]([C@@H](c3ccc(O)c(O)c3)c2cc1O)C([O-])=NCCc1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1 C35H33N2O8 -1 Marvin 26.1 7 2026-09-18 +C17907 InChI InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/p-1/t32-,33-/m0/s1 C35H33N2O8 -1 Marvin 26.1 7 2026-09-18 +C17907 InChIKey KTJXNTJMKBMZKA-LQJZCPKCSA-M Marvin 26.1 7 2026-09-18 +C17908 SMILE COc1cc(ccc1O)[C@@H]1[C@@H](C([O-])=NCCc2ccc(O)cc2)C(=Cc2cc(OC)c(O)cc12)C(=O)NCCc1ccc(O)cc1 C36H35N2O8 -1 Marvin 26.1 7 2026-09-18 +C17908 InChI InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/p-1/t33-,34-/m0/s1 C36H35N2O8 -1 Marvin 26.1 7 2026-09-18 +C17908 InChIKey XYTYRVFKBJENPE-HEVIKAOCSA-M Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +C17911 SMILE COc1cc(\C=C(\C(\[O-])=N\CCc2ccc(O)cc2)/C(=C\c2ccc(O)c(OC)c2)/C(/[O-])=N/CCc2ccc(O)cc2)ccc1O C36H34N2O8 -2 Marvin 26.1 7 2026-09-18 +C17911 InChI InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/p-2/b29-19+,30-20+ C36H34N2O8 -2 Marvin 26.1 7 2026-09-18 +C17911 InChIKey FGAVHWSCPSBSMG-CZYCKNNWSA-L Marvin 26.1 7 2026-09-18 +C17912 SMILE O[C@@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C15H18O3 0 Marvin 26.1 7 2026-09-18 +C17912 InChI InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 +C17912 InChIKey XFVLNEYIZGZDHP-HPCHECBXSA-N Marvin 26.1 7 2026-09-18 +C17913 SMILE CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C C15H18O2 0 Marvin 26.1 7 2026-09-18 +C17913 InChI InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 C15H18O2 0 Marvin 26.1 7 2026-09-18 +C17913 InChIKey HOKNRQOXIXGZDY-XUXIUFHCSA-N Marvin 26.1 7 2026-09-18 +C17914 SMILE C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-18 +C17914 InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +C17914 InChIKey WTOYNNBCKUYIKC-JMSVASOKSA-N Marvin 26.1 7 2026-09-18 +C17915 SMILE C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +C17915 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C17915 InChIKey GFNWRKNVTHDNPV-UXOAXIEHSA-N Marvin 26.1 7 2026-09-18 +C17916 SMILE COC1=CC(=O)c2ccc(OC)cc12 C11H10O3 0 Marvin 26.1 7 2026-09-18 +C17916 InChI InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3 C11H10O3 0 Marvin 26.1 7 2026-09-18 +C17916 InChIKey XYQHDIQOTJVFDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17917 SMILE COC1=CC(O)(C(C)=O)c2ccc(OC)cc12 C13H14O4 0 Marvin 26.1 7 2026-09-18 +C17917 InChI InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3 C13H14O4 0 Marvin 26.1 7 2026-09-18 +C17917 InChIKey BIUULCNWWFDCPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17918 SMILE CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O C40H44O20 0 Marvin 26.1 7 2026-09-18 +C17918 InChI InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1 C40H44O20 0 Marvin 26.1 7 2026-09-18 +C17918 InChIKey SABFJVXXJPRXKP-CFWZQYDDSA-N Marvin 26.1 7 2026-09-18 +C17919 SMILE CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O C35H42O21 0 Marvin 26.1 7 2026-09-18 +C17919 InChI InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1 C35H42O21 0 Marvin 26.1 7 2026-09-18 +C17919 InChIKey XINNQYBYFFJBAM-OBOKACSWSA-N Marvin 26.1 7 2026-09-18 +C17920 SMILE CC(C)[C@@H]1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H31O2 -1 Marvin 26.1 7 2026-09-18 +C17920 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t14-,16+,17-,19-,20-/m1/s1 C20H31O2 -1 Marvin 26.1 7 2026-09-18 +C17920 InChIKey BTAURFWABMSODR-NZODBCNPSA-M Marvin 26.1 7 2026-09-18 +C17921 SMILE CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O C45H72O20 0 Marvin 26.1 7 2026-09-18 +C17921 InChI InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3 C45H72O20 0 Marvin 26.1 7 2026-09-18 +C17921 InChIKey RZEWGZBESSWCSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17922 SMILE CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O C39H62O15 0 Marvin 26.1 7 2026-09-18 +C17922 InChI InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3 C39H62O15 0 Marvin 26.1 7 2026-09-18 +C17922 InChIKey JIVFLIFXUQEQBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17925 SMILE CC([NH3+])C(O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +C17925 InChI InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +C17925 InChIKey GEFQWZLICWMTKF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17926 SMILE [NH3+]Cc1ccccn1 C6H9N2 1 Marvin 26.1 7 2026-09-18 +C17926 InChI InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2/p+1 C6H9N2 1 Marvin 26.1 7 2026-09-18 +C17926 InChIKey WOXFMYVTSLAQMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17927 SMILE [NH3+]CCc1nccs1 C5H9N2S 1 Marvin 26.1 7 2026-09-18 +C17927 InChI InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2/p+1 C5H9N2S 1 Marvin 26.1 7 2026-09-18 +C17927 InChIKey TWZOYAWHWDRMEZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17928 SMILE Cc1[nH]c(CC[NH3+])c[nH+]1 C6H13N3 2 Marvin 26.1 7 2026-09-18 +C17928 InChI InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 +C17928 InChIKey XDKYTXBAVJELDQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17929 SMILE Cc1[nH+]c[nH]c1CC[NH3+] C6H13N3 2 Marvin 26.1 7 2026-09-18 +C17929 InChI InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 +C17929 InChIKey UGYXPZQILZRKJJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17930 SMILE C[NH+](C)CCCSC(N)=[NH2+] C6H17N3S 2 Marvin 26.1 7 2026-09-18 +C17930 InChI InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)/p+2 C6H17N3S 2 Marvin 26.1 7 2026-09-18 +C17930 InChIKey OLHQOJYVQUNWPL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17931 SMILE NC(=[NH2+])SCCc1c[nH+]c[nH]1 C6H12N4S 2 Marvin 26.1 7 2026-09-18 +C17931 InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+2 C6H12N4S 2 Marvin 26.1 7 2026-09-18 +C17931 InChIKey PEHSVUKQDJULKE-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17932 SMILE C(C1CC[NH2+]CC1)c1c[nH+]c[nH]1 C9H17N3 2 Marvin 26.1 7 2026-09-18 +C17932 InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)/p+2 C9H17N3 2 Marvin 26.1 7 2026-09-18 +C17932 InChIKey MCNGUYXRBCIGOV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17933 SMILE [S-]C(=[NH+]C1CCCCC1)N1CCC(CC1)c1c[nH+]c[nH]1 C15H25N4S 1 Marvin 26.1 7 2026-09-18 +C17933 InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)/p+1 C15H25N4S 1 Marvin 26.1 7 2026-09-18 +C17933 InChIKey QKDDJDBFONZGBW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C17934 SMILE Clc1ccc(CNC(=[NH2+])SCCCc2c[nH+]c[nH]2)cc1 C14H19ClN4S 2 Marvin 26.1 7 2026-09-18 +C17934 InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)/p+2 C14H19ClN4S 2 Marvin 26.1 7 2026-09-18 +C17934 InChIKey UCAIEVHKDLMIFL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C17935 SMILE [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 +C17935 InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 +C17935 InChIKey SXISMOAILJWTID-BQBZGAKWSA-N Marvin 26.1 7 2026-09-18 +C17938 SMILE [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 +C17938 InChI InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 +C17938 InChIKey FXURFKFOPCZEKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17939 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4cc(O)ccc4nc13)C2=O C20H16N2O5 0 Marvin 26.1 7 2026-09-18 +C17939 InChI InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 C20H16N2O5 0 Marvin 26.1 7 2026-09-18 +C17939 InChIKey HAWSQZCWOQZXHI-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 +C17940 SMILE CC(C)C([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 +C17940 InChI InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/p-2/b6-4-/t10-,11-,12?/m0/s1 C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 +C17940 InChIKey NPKRTHUUAUNSDZ-IQGGEEFSSA-L Marvin 26.1 7 2026-09-18 +C17941 SMILE OP([O-])(=O)CCC(=O)C([O-])=O C4H5O6P -2 Marvin 26.1 7 2026-09-18 +C17941 InChI InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C4H5O6P -2 Marvin 26.1 7 2026-09-18 +C17941 InChIKey JDJXYEAWFIGKSA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C17942 SMILE CC(=O)N(O)CCCP(O)([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +C17942 InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +C17942 InChIKey PKMNDDZSIHLLLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17943 SMILE [O-]P([O-])(=O)C=O CHO4P -2 Marvin 26.1 7 2026-09-18 +C17943 InChI InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 CHO4P -2 Marvin 26.1 7 2026-09-18 +C17943 InChIKey DEBRGDVXKPMWQZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C17944 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 +C17944 InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/p-1/b4-2-/t7-,8-/m0/s1 C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 +C17944 InChIKey BLNRPHBKOMCMBX-ABXVWLFBSA-M Marvin 26.1 7 2026-09-18 +C17945 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 +C17945 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 +C17945 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +C17946 SMILE [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 +C17946 InChI InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 +C17946 InChIKey YTKWPNBYPYOWCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C17947 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 +C17947 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 +C17947 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C17948 SMILE [O-]C(=O)C(=O)CCP([O-])=O C4H5O5P -2 Marvin 26.1 7 2026-09-18 +C17948 InChI InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C4H5O5P -2 Marvin 26.1 7 2026-09-18 +C17948 InChIKey KCKUCNHSUALTMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C17949 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-18 +C17949 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-18 +C17949 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +C17950 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP([O-])=O)N=C(C)[O-])C([O-])=O C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 +C17950 InChI InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-5/t6-,7-,9-/m0/s1 C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 +C17950 InChIKey UIFMNMVSZSUBTD-ZKWXMUAHSA-I Marvin 26.1 7 2026-09-18 +C17951 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 +C17951 InChI InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-4/t7-,8-,10-/m0/s1 C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 +C17951 InChIKey KDOSWTYNZQCOFJ-NRPADANISA-J Marvin 26.1 7 2026-09-18 +C17952 SMILE CC(O)=N[C@@H](CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-18 +C17952 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t6-/m0/s1 C7H12NO5P -2 Marvin 26.1 7 2026-09-18 +C17952 InChIKey VZVQOWUYAAWBCP-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +C17953 SMILE C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 +C17953 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C17953 InChIKey ZRRTYQUKAJCICD-AVNXNWIJSA-N Marvin 26.1 7 2026-09-18 +C17954 SMILE C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H22O 0 Marvin 26.1 7 2026-09-18 +C17954 InChI InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +C17954 InChIKey SHUZZAXJEJPUGA-CCUNJIBTSA-N Marvin 26.1 7 2026-09-18 +C17955 SMILE C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 +C17955 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C17955 InChIKey ZRRTYQUKAJCICD-APAOZMKASA-N Marvin 26.1 7 2026-09-18 +C17956 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@@H]3O)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C17956 InChI InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18-,19-,20-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C17956 InChIKey GVGJRXSJJHLPGZ-DZAVYMGKSA-M Marvin 26.1 7 2026-09-18 +C17957 SMILE COc1cc(cc(O)c1OC)C1=COc2cc([O-])c(OC)c(O)c2C1=O C18H15O8 -1 Marvin 26.1 7 2026-09-18 +C17957 InChI InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +C17957 InChIKey TUGWPJJTQNLKCL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C17958 SMILE COc1cc(cc(OC)c1OC)C1=COc2cc3OCOc3c(OC)c2C1=O C20H18O8 0 Marvin 26.1 7 2026-09-18 +C17958 InChI InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 C20H18O8 0 Marvin 26.1 7 2026-09-18 +C17958 InChIKey RISXUTCDCPHJFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C17959 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 +C17959 InChI InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 +C17959 InChIKey NIIZNTCKIIHQLM-PQZFNBIFSA-L Marvin 26.1 7 2026-09-18 +C17960 SMILE CCC(C)C([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +C17960 InChI InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b7-5-/t10?,11-,12-,13?/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +C17960 InChIKey XXASIZMFBGMRJL-DMOKIVMKSA-L Marvin 26.1 7 2026-09-18 +C17961 SMILE CC(C)CC([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +C17961 InChI InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b6-4-/t11?,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +C17961 InChIKey CJJARRUKCLRYDP-HDRVUXPSSA-L Marvin 26.1 7 2026-09-18 +C17962 SMILE [NH3+][C@@H](CCP([O-])=O)C([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +C17962 InChI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +C17962 InChIKey IDBRULKICVRMNG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C17963 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](N=C(C)[O-])C3=CC(=O)C(OC)=CC=C3c2c1OC C27H32NO11 -1 Marvin 26.1 7 2026-09-18 +C17963 InChI InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/p-1/t16-,20+,22+,23-,24+,27+/m0/s1 C27H32NO11 -1 Marvin 26.1 7 2026-09-18 +C17963 InChIKey UXAFRQPVHYZDED-ZZEDUEFDSA-M Marvin 26.1 7 2026-09-18 +C17964 SMILE CC[C@H]1[C@@H](Cc2cnc[nH]2)COC1=O C10H14N2O2 0 Marvin 26.1 7 2026-09-18 +C17964 InChI InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1 C10H14N2O2 0 Marvin 26.1 7 2026-09-18 +C17964 InChIKey QVRFSYRSSMDRPS-CBAPKCEASA-N Marvin 26.1 7 2026-09-18 +C17965 SMILE CCCC#CC#C\C=C\CO C10H12O 0 Marvin 26.1 7 2026-09-18 +C17965 InChI InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+ C10H12O 0 Marvin 26.1 7 2026-09-18 +C17965 InChIKey UVYOXYJPADNJRE-CMDGGOBGSA-N Marvin 26.1 7 2026-09-18 +C17966 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +C17966 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C17966 InChIKey HXPXUNQUXCHJLL-LZQQOHPBSA-N Marvin 26.1 7 2026-09-18 +C17967 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC([O-])=N)[C@H]1O C8H16N4O6 0 Marvin 26.1 7 2026-09-18 +C17967 InChI InChI=1S/C8H16N4O6/c9-7(10)12-1-2(13)4(15)5(16)6(3(1)14)18-8(11)17/h1-6,13-16H,(H2,11,17)(H4,9,10,12)/t1-,2-,3+,4+,5-,6-/m1/s1 C8H16N4O6 0 Marvin 26.1 7 2026-09-18 +C17967 InChIKey XGJUZTCIMWIGFC-DSMIOISRSA-N Marvin 26.1 7 2026-09-18 +C17968 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([NH3+])C[C@@H]1[NH+]=C(N)C([O-])=O C14H26N3O9 1 Marvin 26.1 7 2026-09-18 +C17968 InChI InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/p+1/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 C14H26N3O9 1 Marvin 26.1 7 2026-09-18 +C17968 InChIKey PVTHJAPFENJVNC-MHRBZPPQSA-O Marvin 26.1 7 2026-09-18 +C17969 SMILE CC(C)C[C@H](NC([O-])=[NH+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H]([NH3+])C[C@@H]2N)[C@H](O)[C@H]1O)C([O-])=O C25H46N8O10 0 Marvin 26.1 7 2026-09-18 +C17969 InChI InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10-,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,23-/m1/s1 C25H46N8O10 0 Marvin 26.1 7 2026-09-18 +C17969 InChIKey UDZJEGDQBWDMOF-NGWVYFPNSA-N Marvin 26.1 7 2026-09-18 +C17970 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(OC)[C@]3(O)O[C@H]12 C15H27N2O7 1 Marvin 26.1 7 2026-09-18 +C17970 InChI InChI=1S/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/p+1/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1 C15H27N2O7 1 Marvin 26.1 7 2026-09-18 +C17970 InChIKey JXUOVTMVWNHOAJ-XLBYJKOOSA-O Marvin 26.1 7 2026-09-18 +C17971 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +C17971 InChI InChI=1S/C12H24N2O9/c13-3-6(17)8(19)9(20)10(21)11(3)23-12-4(14)7(18)5(16)2(1-15)22-12/h2-12,15-21H,1,13-14H2/p+2/t2-,3+,4-,5-,6+,7-,8-,9+,10-,11-,12-/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +C17971 InChIKey RQEREARTKFHKFJ-DOPHCPJZSA-P Marvin 26.1 7 2026-09-18 +C17972 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H30N3O8 3 Marvin 26.1 7 2026-09-18 +C17972 InChI InChI=1S/C13H27N3O8/c1-16-6-10(21)8(19)4(14)12(11(6)22)24-13-5(15)9(20)7(18)3(2-17)23-13/h3-13,16-22H,2,14-15H2,1H3/p+3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H30N3O8 3 Marvin 26.1 7 2026-09-18 +C17972 InChIKey KWFHTRCEUOZBDZ-IXMAVWSQSA-Q Marvin 26.1 7 2026-09-18 +C17973 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O7 4 Marvin 26.1 7 2026-09-18 +C17973 InChI InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H32N4O7 4 Marvin 26.1 7 2026-09-18 +C17973 InChIKey BYPFOZNNHPOWJK-IXMAVWSQSA-R Marvin 26.1 7 2026-09-18 +C17974 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H34N4O7 4 Marvin 26.1 7 2026-09-18 +C17974 InChI InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/p+4/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C14H34N4O7 4 Marvin 26.1 7 2026-09-18 +C17974 InChIKey WVUDHRISQRHHPW-NHJHCJIZSA-R Marvin 26.1 7 2026-09-18 +C17975 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]1O C14H34N4O5 4 Marvin 26.1 7 2026-09-18 +C17975 InChI InChI=1S/C14H30N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h5-14,18-21H,3-4,15-17H2,1-2H3/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14+/m0/s1 C14H34N4O5 4 Marvin 26.1 7 2026-09-18 +C17975 InChIKey KBIFQFMZFNTDKE-DHPLRXPASA-R Marvin 26.1 7 2026-09-18 +C17976 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17976 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14-,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17976 InChIKey WFMQYKIRAVMXSU-QXCYNEMBSA-R Marvin 26.1 7 2026-09-18 +C17977 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17977 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17977 InChIKey WFMQYKIRAVMXSU-GBKVUIFDSA-R Marvin 26.1 7 2026-09-18 +C17978 SMILE C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17978 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 +C17978 InChIKey WFMQYKIRAVMXSU-ZUHZVTTJSA-R Marvin 26.1 7 2026-09-18 +C17979 SMILE CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+] C18H40N6O6 4 Marvin 26.1 7 2026-09-18 +C17979 InChI InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12-,13-,14-,15+,16+,17+,18+/m0/s1 C18H40N6O6 4 Marvin 26.1 7 2026-09-18 +C17979 InChIKey VFBPKQSATYZKRX-WKEGKRRDSA-R Marvin 26.1 7 2026-09-18 +C17980 SMILE CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+] C18H40N6O6 4 Marvin 26.1 7 2026-09-18 +C17980 InChI InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12+,13-,14-,15+,16+,17+,18+/m0/s1 C18H40N6O6 4 Marvin 26.1 7 2026-09-18 +C17980 InChIKey VFBPKQSATYZKRX-AMFQOMFUSA-R Marvin 26.1 7 2026-09-18 +C17981 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+] C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +C17981 InChI InChI=1S/C12H24N2O8/c13-3-1-4(16)7(17)10(20)11(3)22-12-6(14)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +C17981 InChIKey NMTZMCPTENZRBY-KXJULSOVSA-P Marvin 26.1 7 2026-09-18 +C17982 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H30N3O7 3 Marvin 26.1 7 2026-09-18 +C17982 InChI InChI=1S/C13H27N3O7/c1-16-8-5(18)2-4(14)12(11(8)21)23-13-7(15)10(20)9(19)6(3-17)22-13/h4-13,16-21H,2-3,14-15H2,1H3/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C13H30N3O7 3 Marvin 26.1 7 2026-09-18 +C17982 InChIKey SHVSVMWFARPGSO-NVLSRCHWSA-Q Marvin 26.1 7 2026-09-18 +C17983 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O6 4 Marvin 26.1 7 2026-09-18 +C17983 InChI InChI=1S/C13H28N4O6/c1-17-8-5(18)2-4(15)12(11(8)21)23-13-7(16)10(20)9(19)6(3-14)22-13/h4-13,17-21H,2-3,14-16H2,1H3/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C13H32N4O6 4 Marvin 26.1 7 2026-09-18 +C17983 InChIKey QOLRPJXGRXMWJL-NVLSRCHWSA-R Marvin 26.1 7 2026-09-18 +C17984 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O C13H32N4O4 4 Marvin 26.1 7 2026-09-18 +C17984 InChI InChI=1S/C13H28N4O4/c1-17-10-9(18)4-8(16)12(11(10)19)21-13-7(15)3-2-6(5-14)20-13/h6-13,17-19H,2-5,14-16H2,1H3/p+4/t6-,7+,8-,9+,10-,11+,12+,13+/m0/s1 C13H32N4O4 4 Marvin 26.1 7 2026-09-18 +C17984 InChIKey CPVYVUXPFHPEFB-LJKYVLQWSA-R Marvin 26.1 7 2026-09-18 +C17985 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@H]1OC C14H34N4O4 4 Marvin 26.1 7 2026-09-18 +C17985 InChI InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C14H34N4O4 4 Marvin 26.1 7 2026-09-18 +C17985 InChIKey LVWCJJGPEHPHJN-MNMRKGMHSA-R Marvin 26.1 7 2026-09-18 +C17986 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1OC C14H34N4O4 4 Marvin 26.1 7 2026-09-18 +C17986 InChI InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10-,11-,12+,13+,14+/m0/s1 C14H34N4O4 4 Marvin 26.1 7 2026-09-18 +C17986 InChIKey LVWCJJGPEHPHJN-OFIDPPGASA-R Marvin 26.1 7 2026-09-18 +C17987 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 +C17987 InChI InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+2/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 +C17987 InChIKey IHPJPQIRNONWGH-GTSDWETFSA-P Marvin 26.1 7 2026-09-18 +C17988 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC([O-])=[NH2+])O1 C18H39N6O6 3 Marvin 26.1 7 2026-09-18 +C17988 InChI InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27)/p+3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C18H39N6O6 3 Marvin 26.1 7 2026-09-18 +C17988 InChIKey BBWHQSZBCQYJHR-JWYRXTSNSA-Q Marvin 26.1 7 2026-09-18 +C17989 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 +C17989 InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 +C17989 InChIKey FBYTVIISAJWXNX-GTSDWETFSA-R Marvin 26.1 7 2026-09-18 +C17990 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 +C17990 InChI InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 +C17990 InChIKey GKYYNFPFPFRFFN-FWCUKHODSA-R Marvin 26.1 7 2026-09-18 +C17991 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 +C17991 InChI InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11+,12-,14+,15+,16+,17+/m0/s1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 +C17991 InChIKey NEFDRWXEVITQMN-MKRRRRENSA-R Marvin 26.1 7 2026-09-18 +C17992 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 +C17992 InChI InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+2/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 +C17992 InChIKey IHPJPQIRNONWGH-WLWVOYFZSA-P Marvin 26.1 7 2026-09-18 +C17993 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 +C17993 InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 +C17993 InChIKey FBYTVIISAJWXNX-WLWVOYFZSA-R Marvin 26.1 7 2026-09-18 +C17994 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C16H38N4O4 4 Marvin 26.1 7 2026-09-18 +C17994 InChI InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3/p+4/t9-,10+,11-,12-,13+,14+,15+,16+/m0/s1 C16H38N4O4 4 Marvin 26.1 7 2026-09-18 +C17994 InChIKey MBIKACINXASGTE-PFCCBWJBSA-R Marvin 26.1 7 2026-09-18 +C17995 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C18H41N5O5 4 Marvin 26.1 7 2026-09-18 +C17995 InChI InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H41N5O5 4 Marvin 26.1 7 2026-09-18 +C17995 InChIKey XKGUGTMUSMUVIP-GTSDWETFSA-R Marvin 26.1 7 2026-09-18 +C17996 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C19H39N5O6 2 Marvin 26.1 7 2026-09-18 +C17996 InChI InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/p+2/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1 C19H39N5O6 2 Marvin 26.1 7 2026-09-18 +C17996 InChIKey HEQBQGYOPQNTBN-XIDLQPTCSA-P Marvin 26.1 7 2026-09-18 +C17997 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])[C@@H](O)[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O C21H46N5O12 5 Marvin 26.1 7 2026-09-18 +C17997 InChI InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/p+5/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H46N5O12 5 Marvin 26.1 7 2026-09-18 +C17997 InChIKey VDGAVKNERSZOPW-UZVIDTGHSA-S Marvin 26.1 7 2026-09-18 +C17998 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H44N4O12 4 Marvin 26.1 7 2026-09-18 +C17998 InChI InChI=1S/C21H40N4O12/c1-25-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-26)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)11(27)15(17)31/h5-21,25-32H,2-4,22-24H2,1H3/p+4/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1 C21H44N4O12 4 Marvin 26.1 7 2026-09-18 +C17998 InChIKey WKKBQRRWYZAXFF-VJCYLLSFSA-R Marvin 26.1 7 2026-09-18 +C17999 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-18 +C17999 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-18 +C17999 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-18 +C18000 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C19H42N6O11 4 Marvin 26.1 7 2026-09-18 +C18000 InChI InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O11 4 Marvin 26.1 7 2026-09-18 +C18000 InChIKey XCSTZNJIQFIVPE-FQSMHNGLSA-R Marvin 26.1 7 2026-09-18 +C18001 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-18 +C18001 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-18 +C18001 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-18 +C18002 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C17H36N3O11 3 Marvin 26.1 7 2026-09-18 +C18002 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H36N3O11 3 Marvin 26.1 7 2026-09-18 +C18002 InChIKey QTUJBJINYXOXOU-VVPCINPTSA-Q Marvin 26.1 7 2026-09-18 +C18003 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O13 5 Marvin 26.1 7 2026-09-18 +C18003 InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O13 5 Marvin 26.1 7 2026-09-18 +C18003 InChIKey BRSBFYLXCMGALM-CDEWKRIDSA-S Marvin 26.1 7 2026-09-18 +C18004 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 +C18004 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 +C18004 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-18 +C18005 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C26H49N6O15 1 Marvin 26.1 7 2026-09-18 +C18005 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-18 +C18005 InChIKey YGLNWHGPOZHVMV-BHZFYAMWSA-O Marvin 26.1 7 2026-09-18 +C18006 SMILE [NH3+][C@@H](CCC(=O)S[*])C([O-])=O C5H8NO3S 0 Marvin 26.1 7 2026-09-18 +C18007 SMILE [NH3+]CCCC(=O)S[*] C4H9NOS 1 Marvin 26.1 7 2026-09-18 +C18008 SMILE [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 +C18009 SMILE [NH3+][C@@H](CCC(=O)NCC[C@H](O)C(=O)S[*])C([O-])=O C9H15N2O5S 0 Marvin 26.1 7 2026-09-18 +C18010 SMILE CSCC[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCSC)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N C44H55N10O10S2 -7 Marvin 26.1 7 2026-09-18 +C18010 InChI InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/p-7/t30-,31+,32-,33-,34-,35-,36-/m0/s1 C44H55N10O10S2 -7 Marvin 26.1 7 2026-09-18 +C18010 InChIKey BHSURCCZOBVHJJ-NWOHMYAQSA-G Marvin 26.1 7 2026-09-18 +C18011 SMILE C\C(CO)=C/C=C/CC=O C8H12O2 0 Marvin 26.1 7 2026-09-18 +C18011 InChI InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+ C8H12O2 0 Marvin 26.1 7 2026-09-18 +C18011 InChIKey ARBHCEGTLUXZRX-YNRRLODASA-N Marvin 26.1 7 2026-09-18 +C18012 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 +C18012 InChI InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 +C18012 InChIKey RROPNRTUMVVUED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18013 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H8O10 -2 Marvin 26.1 7 2026-09-18 +C18013 InChI InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 +C18013 InChIKey NOKUEYSCIIGRDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18014 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12 C20H8O10 -2 Marvin 26.1 7 2026-09-18 +C18014 InChI InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 +C18014 InChIKey OOELZGXRYRWDSC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18015 SMILE C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CCC2=O)C=C C20H26O3 0 Marvin 26.1 7 2026-09-18 +C18015 InChI InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 +C18015 InChIKey MPHXYQVSOFGNEN-JGHPTVLTSA-N Marvin 26.1 7 2026-09-18 +C18016 SMILE C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CC[C@@H]2O)C=C C20H28O3 0 Marvin 26.1 7 2026-09-18 +C18016 InChI InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +C18016 InChIKey SPZLJXUKZRAIQP-KSYFULEYSA-N Marvin 26.1 7 2026-09-18 +C18017 SMILE CC1CCC(CC1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +C18017 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +C18017 InChIKey KRCZYMFUWVJCLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18018 SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 +C18018 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +C18018 InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18019 SMILE CC(=C)C1CCC(C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C18019 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C18019 InChIKey JEQLRDRDFLXSHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18020 SMILE CC(=C)C1CCC(C)(O)C(O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C18020 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C18020 InChIKey WKZWTZTZWGWEGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18021 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 +C18021 InChI InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1 C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 +C18021 InChIKey NSFSLUUZQIAOOX-QEWKCGBTSA-M Marvin 26.1 7 2026-09-18 +C18022 SMILE CCc1c(C)c(C=O)[nH]c1\C=C1/NC2=C([C@@H](C(=O)OC)C(=O)C2=C1C)C1=[NH+]\C(=C/C2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H38N4O7 0 Marvin 26.1 7 2026-09-18 +C18022 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,17,21,23,30,36,38H,2,8,10-11H2,1,3-7H3,(H,39,44)(H,41,42)/b22-12-,24-13-/t17-,21-,23?,30+/m0/s1 C35H38N4O7 0 Marvin 26.1 7 2026-09-18 +C18022 InChIKey UPTOFVMJPJKGLB-HPUKAKFESA-N Marvin 26.1 7 2026-09-18 +C18023 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C18023 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +C18023 InChIKey LPEPZZAVFJPLNZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +C18024 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-18 +C18024 InChI InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +C18024 InChIKey VBOYLFNGTSLAAZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +C18025 SMILE C[C@@H]1CCc2c(C)coc2C1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C18025 InChI InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +C18025 InChIKey YGWKXXYGDYYFJU-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +C18026 SMILE CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C18026 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C18026 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-18 +C18027 SMILE CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C18027 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C18027 InChIKey GGAXPLCKKANQED-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +C18028 SMILE C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +C18028 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +C18028 InChIKey ZVAHHEYPLKVJSO-RSJOWCBRSA-N Marvin 26.1 7 2026-09-18 +C18029 SMILE C[C@H]1O[C@@H](CC(=O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C18029 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,14-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C18029 InChIKey CZNNQWMLAHSKRA-RRLVPJIRSA-K Marvin 26.1 7 2026-09-18 +C18030 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C18030 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-,14-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C18030 InChIKey CEQVCLWWGAYCPR-JANNVIMPSA-L Marvin 26.1 7 2026-09-18 +C18031 SMILE C[C@H]1O[C@@H](C[C@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C18031 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12+,13-,14-,15-,16-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C18031 InChIKey XPIWJCQKSXFPJI-WXUBNNCZSA-L Marvin 26.1 7 2026-09-18 +C18032 SMILE C[C@H]1O[C@@H](CCC1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O13P2 -3 Marvin 26.1 7 2026-09-18 +C18032 InChI InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-3/t9-,11+,12-,13-,14-/m1/s1 C16H21N2O13P2 -3 Marvin 26.1 7 2026-09-18 +C18032 InChIKey YINKRXMSCURQIS-RHZHCTOVSA-K Marvin 26.1 7 2026-09-18 +C18033 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-18 +C18033 InChI InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-2/t9-,10+,11+,12-,13-,14-/m1/s1 C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-18 +C18033 InChIKey QBCDCCNQCPTNSU-GSZZWUTPSA-L Marvin 26.1 7 2026-09-18 +C18034 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 +C18034 InChI InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t11-,12+,13+,14-,15-,16-/m1/s1 C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 +C18034 InChIKey XZDZLDKUTVVABQ-HIFUNWJGSA-L Marvin 26.1 7 2026-09-18 +C18035 SMILE C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C18035 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,17-/m1/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C18035 InChIKey JOZTVKXGCLUNKC-RMNYBWTPSA-K Marvin 26.1 7 2026-09-18 +C18036 SMILE CC1(C)CCCC2=C1[C@H]1OC(=O)\C(=C\O)[C@H]1C2 C14H18O3 0 Marvin 26.1 7 2026-09-18 +C18036 InChI InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1 C14H18O3 0 Marvin 26.1 7 2026-09-18 +C18036 InChIKey UTOQMVIHBGIRGU-DTHKZTQTSA-N Marvin 26.1 7 2026-09-18 +C18037 SMILE CC1=C[C@H](O\C=C2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CCC4)OC1=O C19H22O5 0 Marvin 26.1 7 2026-09-18 +C18037 InChI InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1 C19H22O5 0 Marvin 26.1 7 2026-09-18 +C18037 InChIKey QXTUQXRFEBHUBA-DYLOANJQSA-N Marvin 26.1 7 2026-09-18 +C18038 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +C18038 InChI InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C18038 InChIKey UEWNVBNIVGLQPG-XXHSLLPRSA-N Marvin 26.1 7 2026-09-18 +C18039 SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]33C[C@H](OC3O)[C@H]21 C21H28O5 0 Marvin 26.1 7 2026-09-18 +C18039 InChI InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 +C18039 InChIKey QUQBHBRVKLEOEI-UBWIUKTRSA-N Marvin 26.1 7 2026-09-18 +C18040 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O3 0 Marvin 26.1 7 2026-09-18 +C18040 InChI InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +C18040 InChIKey USPYDUPOCUYHQL-KVHKMPIWSA-N Marvin 26.1 7 2026-09-18 +C18041 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +C18041 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +C18041 InChIKey DYVGYXXLXQESJE-SKLBOBKVSA-N Marvin 26.1 7 2026-09-18 +C18042 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H36O2 0 Marvin 26.1 7 2026-09-18 +C18042 InChI InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-18 +C18042 InChIKey YWYQTGBBEZQBGO-CGVINKDUSA-N Marvin 26.1 7 2026-09-18 +C18043 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C27H45O4S -1 Marvin 26.1 7 2026-09-18 +C18043 InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H45O4S -1 Marvin 26.1 7 2026-09-18 +C18043 InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-M Marvin 26.1 7 2026-09-18 +C18044 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-18 +C18044 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-18 +C18044 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-18 +C18045 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C C19H28O3 0 Marvin 26.1 7 2026-09-18 +C18045 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C18045 InChIKey OLPSAOWBSPXZEA-JIEICEMKSA-N Marvin 26.1 7 2026-09-18 +C18046 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 +C18047 SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])[C@H]2NC1=O C18H26N5O6S -1 Marvin 26.1 7 2026-09-18 +C18048 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +C18048 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +C18048 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +C18049 SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3 0 Marvin 26.1 7 2026-09-18 +C18050 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C18050 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C18050 InChIKey PJTTXANTBQDXME-VJRJJCRKSA-L Marvin 26.1 7 2026-09-18 +C18051 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C18051 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C18051 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 +C18052 SMILE CC(C)=CC[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C18052 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C18052 InChIKey LHLLBECTIHFNGQ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +C18053 SMILE CC(C)=CCC(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C C25H28O6 0 Marvin 26.1 7 2026-09-18 +C18053 InChI InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/s1 C25H28O6 0 Marvin 26.1 7 2026-09-18 +C18053 InChIKey XRYVAQQLDYTHCL-GMTBNIFVSA-N Marvin 26.1 7 2026-09-18 +C18054 SMILE [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +C18054 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +C18054 InChIKey OKLGKGPAZUNROU-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +C18055 SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C18055 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C18055 InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-18 +C18056 SMILE C[NH2+]CCc1c[nH]c2ccc(C[C@@H]3COC([O-])=N3)cc12 C15H19N3O2 0 Marvin 26.1 7 2026-09-18 +C18056 InChI InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m1/s1 C15H19N3O2 0 Marvin 26.1 7 2026-09-18 +C18056 InChIKey QGGCHSMZXKNGCK-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +C18059 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 +C18059 InChI InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 +C18059 InChIKey DCAZOLWWPLSROK-DXHGDTBASA-K Marvin 26.1 7 2026-09-18 +C18060 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C18060 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +C18060 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-18 +C18061 SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +C18062 SMILE OC[C@H]1O[C@@H](OC2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO10 0 Marvin 26.1 7 2026-09-18 +C18062 InChI InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14?/m1/s1 C14H17NO10 0 Marvin 26.1 7 2026-09-18 +C18062 InChIKey YCPMEKOJGFYFJJ-BJPDSMLBSA-N Marvin 26.1 7 2026-09-18 +C18063 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 +C18063 InChI InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 +C18063 InChIKey HSGTVFFMFUJNOZ-NFFVJZDFSA-L Marvin 26.1 7 2026-09-18 +C18064 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 +C18064 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 +C18064 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-18 +C18066 SMILE CC(C)C1CCC(C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C18066 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C18066 InChIKey GGAXPLCKKANQED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18067 SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +C18067 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +C18067 InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18068 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C18068 InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C18068 InChIKey CZMRCDWAGMRECN-VJRJJCRKSA-N Marvin 26.1 7 2026-09-18 +C18069 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCCN(CCC\N=C(/[O-])\C=C\c1ccc(O)cc1)C(=O)\C=C\c1ccc(O)cc1 C34H36N3O6 -1 Marvin 26.1 7 2026-09-18 +C18069 InChI InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/p-1/b19-10+,20-11+,21-12+ C34H36N3O6 -1 Marvin 26.1 7 2026-09-18 +C18069 InChIKey PFDVWJCSCYDRMZ-AUCPOXKISA-M Marvin 26.1 7 2026-09-18 +C18070 SMILE O\C(\C=C\c1ccc(O)c(O)c1)=N/CCCN(CCCC\N=C(/[O-])\C=C\c1ccc(O)c(O)c1)C(=O)\C=C\c1ccc(O)c(O)c1 C34H36N3O9 -1 Marvin 26.1 7 2026-09-18 +C18070 InChI InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/p-1/b13-7+,14-8+,15-9+ C34H36N3O9 -1 Marvin 26.1 7 2026-09-18 +C18070 InChIKey ZKNHGZHOGBDPIA-ZOWBABNGSA-M Marvin 26.1 7 2026-09-18 +C18071 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2ccc(O)c(OC)c2)C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O C37H42N3O9 -1 Marvin 26.1 7 2026-09-18 +C18071 InChI InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/p-1/b16-10+,17-11+,18-12+ C37H42N3O9 -1 Marvin 26.1 7 2026-09-18 +C18071 InChIKey KMJWIBDYGUTEFB-WLJYFSRTSA-M Marvin 26.1 7 2026-09-18 +C18072 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 +C18072 InChI InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/p-1/b10-7+,11-8+,12-9+ C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 +C18072 InChIKey YVLXSHWZFBDIEL-SRDSWEMOSA-M Marvin 26.1 7 2026-09-18 +C18073 SMILE COc1cc(\C=C\C(\[O-])=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 +C18073 InChI InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/p-2/b11-8+,12-9+,13-10+ C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 +C18073 InChIKey BIYOYDFZENIVGB-FOXWYSRTSA-L Marvin 26.1 7 2026-09-18 +C18075 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +C18075 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +C18075 InChIKey YQDZGFAYWGWSJK-SLMGBJJTSA-N Marvin 26.1 7 2026-09-18 +C18076 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 +C18076 InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 +C18076 InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 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26.1 7 2026-09-18 +C18093 InChIKey YQNFBOJPTAXAKV-OMCISZLKSA-M Marvin 26.1 7 2026-09-18 +C18094 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C18094 InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +C18094 InChIKey QGNZSCRNMXQWNR-MGYZEILKSA-K Marvin 26.1 7 2026-09-18 +C18095 SMILE CC(C)[C@H](N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H](C)N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=NCC([O-])=N C38H47N8O10 -7 Marvin 26.1 7 2026-09-18 +C18095 InChI 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2026-09-18 +C18102 InChI InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H C12H2Cl6O2 0 Marvin 26.1 7 2026-09-18 +C18102 InChIKey LGIRBUBHIWTVCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18103 SMILE Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl C12HCl7O2 0 Marvin 26.1 7 2026-09-18 +C18103 InChI InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H C12HCl7O2 0 Marvin 26.1 7 2026-09-18 +C18103 InChIKey WCLNVRQZUKYVAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18104 SMILE Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl C12H4Cl4O 0 Marvin 26.1 7 2026-09-18 +C18104 InChI InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H C12H4Cl4O 0 Marvin 26.1 7 2026-09-18 +C18104 InChIKey KSMVNVHUTQZITP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18105 SMILE Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 +C18105 InChI InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 +C18105 InChIKey SBMIVUVRFPGOEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18106 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 +C18106 InChI InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 +C18106 InChIKey OGBQILNBLMPPDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18107 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18107 InChI InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18107 InChIKey LVYBAQIVPKCOEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18108 SMILE Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18108 InChI InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18108 InChIKey PYUSJFJVDVSXIU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18109 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18109 InChI InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18109 InChIKey JEYJJJXOFWNEHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18110 SMILE Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc23)c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18110 InChI InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 +C18110 InChIKey XTAHLACQOVXINQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18111 SMILE Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl C12HCl7O 0 Marvin 26.1 7 2026-09-18 +C18111 InChI InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H C12HCl7O 0 Marvin 26.1 7 2026-09-18 +C18111 InChIKey WDMKCPIVJOGHBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18112 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl C12HCl7O 0 Marvin 26.1 7 2026-09-18 +C18112 InChI InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H C12HCl7O 0 Marvin 26.1 7 2026-09-18 +C18112 InChIKey VEZCTZWLJYWARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18113 SMILE Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl C12Cl8O 0 Marvin 26.1 7 2026-09-18 +C18113 InChI InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15 C12Cl8O 0 Marvin 26.1 7 2026-09-18 +C18113 InChIKey RHIROFAGUQOFLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18114 SMILE Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1 C12H6Cl4 0 Marvin 26.1 7 2026-09-18 +C18114 InChI InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-18 +C18114 InChIKey BHWVLZJTVIYLIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18115 SMILE Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18115 InChI InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18115 InChIKey ZHLICBPIXDOFFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18116 SMILE Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18116 InChI InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18116 InChIKey WIDHRBRBACOVOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18117 SMILE Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18117 InChI InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18117 InChIKey SXZSFWHOSHAKMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18118 SMILE Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18118 InChI InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18118 InChIKey IUTPYMGCWINGEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18119 SMILE Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1 C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18119 InChI InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 +C18119 InChIKey YAHNWSSFXMVPOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18120 SMILE Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18120 InChI InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18120 InChIKey LCXMEXLGMKFLQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18121 SMILE Clc1ccc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18121 InChI InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18121 InChIKey YTWXDQVNPCIEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18122 SMILE Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18122 InChI InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 +C18122 InChIKey AZXHAWRMEPZSSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18123 SMILE Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H3Cl7 0 Marvin 26.1 7 2026-09-18 +C18123 InChI InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H C12H3Cl7 0 Marvin 26.1 7 2026-09-18 +C18123 InChIKey XUAWBXBYHDRROL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18124 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C5OC45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 +C18124 InChI InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5+,6?,7?,10-,11-/m0/s1 C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 +C18124 InChIKey DFBKLUNHFCTMDC-QINJUESRSA-N Marvin 26.1 7 2026-09-18 +C18125 SMILE [NH3+][C@@H](COP([O-])(=O)OCC(O)COC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 +C18126 SMILE OCC(O)COP([O-])(=O)OCC(O)COC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 +C18127 SMILE COC(=O)\C=C\C(\[O-])=N\[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC1CC1)c45 C25H30N2O6 0 Marvin 26.1 7 2026-09-18 +C18127 InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1 C25H30N2O6 0 Marvin 26.1 7 2026-09-18 +C18127 InChIKey PQKHESYTSKMWFP-WZJCLRDWSA-N Marvin 26.1 7 2026-09-18 +C18128 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O C26H27N2O3 1 Marvin 26.1 7 2026-09-18 +C18128 InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C26H27N2O3 1 Marvin 26.1 7 2026-09-18 +C18128 InChIKey WIYUZYBFCWCCQJ-IFKAHUTRSA-O Marvin 26.1 7 2026-09-18 +C18129 SMILE OC(COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C12H17O16P2 -2 Marvin 26.1 7 2026-09-18 +C18130 SMILE Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8[NH+](CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O C40H44N3O6 1 Marvin 26.1 7 2026-09-18 +C18130 InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/p+1/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 C40H44N3O6 1 Marvin 26.1 7 2026-09-18 +C18130 InChIKey APSUXPSYBJVPPS-YAUKWVCOSA-O Marvin 26.1 7 2026-09-18 +C18131 SMILE CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-18 +C18131 InChI InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C17H21O3 -1 Marvin 26.1 7 2026-09-18 +C18131 InChIKey HKIMBCGCVPYUTJ-NTUHNPAUSA-M Marvin 26.1 7 2026-09-18 +C18132 SMILE CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O C16H22O3 0 Marvin 26.1 7 2026-09-18 +C18132 InChI InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- C16H22O3 0 Marvin 26.1 7 2026-09-18 +C18132 InChIKey JIPPNUPHXUEYHJ-MLPAPPSSSA-N Marvin 26.1 7 2026-09-18 +C18133 SMILE CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O C16H16O4 0 Marvin 26.1 7 2026-09-18 +C18133 InChI InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 C16H16O4 0 Marvin 26.1 7 2026-09-18 +C18133 InChIKey VOMDIEGPEURZJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18134 SMILE CC(C)=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O C16H18O3 0 Marvin 26.1 7 2026-09-18 +C18134 InChI InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3 C16H18O3 0 Marvin 26.1 7 2026-09-18 +C18134 InChIKey MQVIMAJNAQWVSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18135 SMILE CC(C)=CCCC1=CC(OC1)c1cc(O)ccc1O C16H20O3 0 Marvin 26.1 7 2026-09-18 +C18135 InChI InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3 C16H20O3 0 Marvin 26.1 7 2026-09-18 +C18135 InChIKey RLSJCCIBFMIPMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18136 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C28H51N9O16P 3 Marvin 26.1 7 2026-09-18 +C18136 InChI InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/p+3/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 C28H51N9O16P 3 Marvin 26.1 7 2026-09-18 +C18136 InChIKey VNYFJZQRMVOPNW-SWPLHRKISA-Q Marvin 26.1 7 2026-09-18 +C18137 SMILE Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br C12H4Br6O 0 Marvin 26.1 7 2026-09-18 +C18137 InChI InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H C12H4Br6O 0 Marvin 26.1 7 2026-09-18 +C18137 InChIKey RZXIRSKYBISPGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18138 SMILE Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 C12H4Br6O 0 Marvin 26.1 7 2026-09-18 +C18138 InChI InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H C12H4Br6O 0 Marvin 26.1 7 2026-09-18 +C18138 InChIKey VHNPZYZQKWIWOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18139 SMILE Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1 C12H3Br7O 0 Marvin 26.1 7 2026-09-18 +C18139 InChI InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H C12H3Br7O 0 Marvin 26.1 7 2026-09-18 +C18139 InChIKey YATZWTXATDYQCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18140 SMILE Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br C12H3Br7O 0 Marvin 26.1 7 2026-09-18 +C18140 InChI InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H C12H3Br7O 0 Marvin 26.1 7 2026-09-18 +C18140 InChIKey ILPSCQCLBHQUEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18141 SMILE Clc1cc(Cl)c(Cl)c(Cl)c1Cl C6HCl5 0 Marvin 26.1 7 2026-09-18 +C18141 InChI InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H C6HCl5 0 Marvin 26.1 7 2026-09-18 +C18141 InChIKey CEOCDNVZRAIOQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18142 SMILE [O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F C8F17O3S -1 Marvin 26.1 7 2026-09-18 +C18142 InChI InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1 C8F17O3S -1 Marvin 26.1 7 2026-09-18 +C18142 InChIKey YFSUTJLHUFNCNZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18143 SMILE FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O C8F18O2S 0 Marvin 26.1 7 2026-09-18 +C18143 InChI InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28 C8F18O2S 0 Marvin 26.1 7 2026-09-18 +C18143 InChIKey BHFJBHMTEDLICO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18145 SMILE ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl C10H5Cl9 0 Marvin 26.1 7 2026-09-18 +C18145 InChI InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9- C10H5Cl9 0 Marvin 26.1 7 2026-09-18 +C18145 InChIKey OCHOKXCPKDPNQU-FLVMBEMLSA-N Marvin 26.1 7 2026-09-18 +C18146 SMILE ClC1C2C(C3OC13Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl C10H4Cl8O 0 Marvin 26.1 7 2026-09-18 +C18146 InChI InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1 C10H4Cl8O 0 Marvin 26.1 7 2026-09-18 +C18146 InChIKey VWGNQYSIWFHEQU-IBAUKUMTSA-N Marvin 26.1 7 2026-09-18 +C18147 SMILE CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C18147 InChI InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C18147 InChIKey NYPJDWWKZLNGGM-RPWUZVMVSA-N Marvin 26.1 7 2026-09-18 +C18148 SMILE ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C8Cl8 0 Marvin 26.1 7 2026-09-18 +C18148 InChI InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12 C8Cl8 0 Marvin 26.1 7 2026-09-18 +C18148 InChIKey RUYUCCQRWINUHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18149 SMILE O.[Sn].[Sn].[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC C24H54OSn2 0 Marvin 26.1 7 2026-09-18 +C18149 InChI InChI=1S/6C4H9.H2O.2Sn.4H/c6*1-3-4-2;;;;;;;/h6*1,3-4H2,2H3;1H2;;;;;; C24H54OSn2 0 Marvin 26.1 7 2026-09-18 +C18149 InChIKey OTIPYRBRMOHHNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18150 SMILE CCCCc1ccccc1 C10H14 0 Marvin 26.1 7 2026-09-18 +C18150 InChI InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 C10H14 0 Marvin 26.1 7 2026-09-18 +C18150 InChIKey OCKPCBLVNKHBMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18151 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 +C18151 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51-;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 +C18151 InChIKey AJKVQKOUBHTGRS-GMSBOCMGSA-N Marvin 26.1 7 2026-09-18 +C18152 SMILE [Mg++].CCC1C(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C=C C35H37MgN4O5 1 Marvin 26.1 7 2026-09-18 +C18152 InChI InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31,36,38H,1,9-11H2,2-7H3,(H,40,41);/q;+2/p-1/b23-13-,24-12-,25-14-,32-30-;/t16?,17-,20?,21-,31+;/m0./s1 C35H37MgN4O5 1 Marvin 26.1 7 2026-09-18 +C18152 InChIKey GEOCEDRSVWTNBV-PJKKRCHGSA-M Marvin 26.1 7 2026-09-18 +C18153 SMILE [Mg++].CCC1C(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C(C)O C35H39MgN4O6 1 Marvin 26.1 7 2026-09-18 +C18153 InChI InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t14?,15-,18?,19?,20-,31+;/m0./s1 C35H39MgN4O6 1 Marvin 26.1 7 2026-09-18 +C18153 InChIKey DVHLQNMVMPDASK-WSHPYBSXSA-M Marvin 26.1 7 2026-09-18 +C18154 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C(C)O C35H37MgN4O6 1 Marvin 26.1 7 2026-09-18 +C18154 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t15-,18?,20-,31+;/m0./s1 C35H37MgN4O6 1 Marvin 26.1 7 2026-09-18 +C18154 InChIKey FZBWIFRCAXEWJY-CTYGWEBYSA-M Marvin 26.1 7 2026-09-18 +C18155 SMILE [Mg++].CCC1C(C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C35H38MgN4O6 2 Marvin 26.1 7 2026-09-18 +C18155 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31,38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/b21-13?,22-11?,24-12?,28-18?,32-30-;/t14?,15-,19?,20-,31+;/m0./s1 C35H38MgN4O6 2 Marvin 26.1 7 2026-09-18 +C18155 InChIKey PUFPOWXADDDGMV-AZCXJVERSA-N Marvin 26.1 7 2026-09-18 +C18156 SMILE [Mg++].COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=[NH+]C(C=C6N\C([C@@H](CCC([O-])=O)[C@@H]6C)=C1/C2=[NH+]3)=C(C)C5=C(C)[O-])C(C)\C4=C\C C35H36MgN4O6 2 Marvin 26.1 7 2026-09-18 +C18156 InChI InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31,38,40H,9-10H2,1-7H3,(H,41,42);/q;+2/b19-8-,21-13?,22-11?,24-12?,28-18?,32-30-;/t14?,15-,20-,31+;/m0./s1 C35H36MgN4O6 2 Marvin 26.1 7 2026-09-18 +C18156 InChIKey MRLZFWXGWHZIHU-KOMPIMGDSA-N Marvin 26.1 7 2026-09-18 +C18157 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 +C18157 InChI InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40);/q;+2/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1 C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 +C18157 InChIKey CHSVKTGIYWLHPM-GOROXGSNSA-M Marvin 26.1 7 2026-09-18 +C18158 SMILE O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12 C15H25N2O 1 Marvin 26.1 7 2026-09-18 +C18158 InChI InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11-,12+,13-,14+/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-18 +C18158 InChIKey YQMWQSMYVPLYDI-RFQIPJPRSA-O Marvin 26.1 7 2026-09-18 +C18160 SMILE CC(O)c1c(C)c2cc3nc([C@@H](CCC([O-])=O)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C30H25MgN4O4 -1 Marvin 26.1 7 2026-09-18 +C18161 SMILE CC(O)c1c(C)c2c(C)c3nc([C@@H](CCC([O-])=O)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C31H27MgN4O4 -1 Marvin 26.1 7 2026-09-18 +C18162 SMILE CC(O)c1c(C)c2cc3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C45H50MgN4O4 0 Marvin 26.1 7 2026-09-18 +C18163 SMILE CC(O)c1c(C)c2c(C)c3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C46H52MgN4O4 0 Marvin 26.1 7 2026-09-18 +C18164 SMILE CC1(C)[C@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12 C20H22O5 0 Marvin 26.1 7 2026-09-18 +C18164 InChI InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H2,1-2H3/t12-,15+,16+,17+,18+,20-/m0/s1 C20H22O5 0 Marvin 26.1 7 2026-09-18 +C18164 InChIKey AZKZPXFWTQSDET-ILKNQKGPSA-N Marvin 26.1 7 2026-09-18 +C18165 SMILE Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1 C18H18O4 0 Marvin 26.1 7 2026-09-18 +C18165 InChI InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1 C18H18O4 0 Marvin 26.1 7 2026-09-18 +C18165 InChIKey HVDGDHBAMCBBLR-PBHICJAKSA-N Marvin 26.1 7 2026-09-18 +C18166 SMILE OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-18 +C18166 InChI InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-18 +C18166 InChIKey DWONJCNDULPHLV-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 +C18167 SMILE COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 +C18167 InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 +C18167 InChIKey PUETUDUXMCLALY-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 +C18168 SMILE [NH3+]C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7 0 Marvin 26.1 7 2026-09-18 +C18169 SMILE C[N+](C)(C)C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C12H19NO7 0 Marvin 26.1 7 2026-09-18 +C18170 SMILE CC(O)=NCCC=O C5H9NO2 0 Marvin 26.1 7 2026-09-18 +C18170 InChI InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) C5H9NO2 0 Marvin 26.1 7 2026-09-18 +C18170 InChIKey ARJPPNFIEQKVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18171 SMILE CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C18171 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +C18171 InChIKey AOPOCGPBAIARAV-OTBJXLELSA-M Marvin 26.1 7 2026-09-18 +C18172 SMILE [NH3+]CCCC[NH2+]CCC([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-18 +C18172 InChI InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2 C8H21N3O2 2 Marvin 26.1 7 2026-09-18 +C18172 InChIKey ICLFWLHIBPQMFT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C18173 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C18173 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +C18173 InChIKey KPRHYAOSTOHNQA-NNQKPOSRSA-M Marvin 26.1 7 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InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +C18222 InChIKey NLLZQKHFTCHPED-VYJAJWGXSA-N Marvin 26.1 7 2026-09-18 +C18223 SMILE CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]22CC[C@@H]1C2 C20H32 0 Marvin 26.1 7 2026-09-18 +C18223 InChI InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C18223 InChIKey MCRAOCBPZAIHJQ-QBYKVAOYSA-N Marvin 26.1 7 2026-09-18 +C18224 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C C20H32 0 Marvin 26.1 7 2026-09-18 +C18224 InChI InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C18224 InChIKey GNNRCBBKCVNPSC-VDWQKOAOSA-N Marvin 26.1 7 2026-09-18 +C18225 SMILE 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InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-18 +C18230 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-18 +C18231 SMILE C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 +C18231 InChI InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25?,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 +C18231 InChIKey WFZKUWGUJVKMHC-QPGHTDHKSA-N Marvin 26.1 7 2026-09-18 +C18232 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-18 +C18232 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-18 +C18232 InChIKey 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InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H12MoN5O8PS2 0 Marvin 26.1 7 2026-09-18 +C18237 InChIKey VUKICSJFFDCESC-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 +C18238 SMILE O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl C6H4Cl4O2 0 Marvin 26.1 7 2026-09-18 +C18238 InChI InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+ C6H4Cl4O2 0 Marvin 26.1 7 2026-09-18 +C18238 InChIKey QMPJUPQCSWMOMB-OLQVQODUSA-N Marvin 26.1 7 2026-09-18 +C18239 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@@H]2COP([O-])(=O)O[C@@H]2C1(O)O C10H14N5O8P 0 Marvin 26.1 7 2026-09-18 +C18239 InChI InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1 C10H14N5O8P 0 Marvin 26.1 7 2026-09-18 +C18239 InChIKey CZAKJJUNKNPTTO-AJFJRRQVSA-N Marvin 26.1 7 2026-09-18 +C18240 SMILE Oc1c([O-])c(Cl)c(Cl)c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +C18240 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +C18240 InChIKey RRBMVWQICIXSEO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18241 SMILE [O-]C(=O)C(\Cl)=C(\Cl)/C(/Cl)=C(/Cl)C([O-])=O C6Cl4O4 -2 Marvin 26.1 7 2026-09-18 +C18241 InChI InChI=1S/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/b3-1-,4-2- C6Cl4O4 -2 Marvin 26.1 7 2026-09-18 +C18241 InChIKey OPEJMVTXTHBTBS-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 +C18242 SMILE [O-]C(=O)C(\Cl)=C1/OC(=O)C(Cl)=C1Cl C6Cl3O4 -1 Marvin 26.1 7 2026-09-18 +C18242 InChI InChI=1S/C6HCl3O4/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h(H,10,11)/p-1/b4-3+ C6Cl3O4 -1 Marvin 26.1 7 2026-09-18 +C18242 InChIKey DDHLNXMDAUDTBS-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +C18243 SMILE [O-]C(=O)C(Cl)C(=O)C(\Cl)=C(\Cl)C([O-])=O C6HCl3O5 -2 Marvin 26.1 7 2026-09-18 +C18243 InChI InChI=1S/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/p-2/b2-1- C6HCl3O5 -2 Marvin 26.1 7 2026-09-18 +C18243 InChIKey ADCWUQBAGPEBME-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +C18244 SMILE [O-]C(=O)CC(Cl)C(=O)C(Cl)C([O-])=O C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-18 +C18244 InChI InChI=1S/C6H6Cl2O5/c7-2(1-3(9)10)5(11)4(8)6(12)13/h2,4H,1H2,(H,9,10)(H,12,13)/p-2 C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-18 +C18244 InChIKey PWUASGXACKVWSY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18245 SMILE C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +C18245 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C18245 InChIKey SVURIXNDRWRAFU-SUWDNJBVSA-N Marvin 26.1 7 2026-09-18 +C18246 SMILE CC(Cl)(Cl)Cl C2H3Cl3 0 Marvin 26.1 7 2026-09-18 +C18246 InChI InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 C2H3Cl3 0 Marvin 26.1 7 2026-09-18 +C18246 InChIKey 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InChIKey UKDSXSFLFJKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18251 SMILE O=C1C(=O)c2cccc3ccc4cccc1c4c23 C16H8O2 0 Marvin 26.1 7 2026-09-18 +C18251 InChI InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H C16H8O2 0 Marvin 26.1 7 2026-09-18 +C18251 InChIKey JKCATVQPENLMQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18252 SMILE [O-]C(=O)c1cccc2ccc3cccc(C([O-])=O)c3c12 C16H8O4 -2 Marvin 26.1 7 2026-09-18 +C18252 InChI InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)/p-2 C16H8O4 -2 Marvin 26.1 7 2026-09-18 +C18252 InChIKey RAGXPRCIICFJIK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18253 SMILE [O-]C(=O)c1cccc2ccc3ccccc3c12 C15H9O2 -1 Marvin 26.1 7 2026-09-18 +C18253 InChI InChI=1S/C15H10O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,16,17)/p-1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 +C18253 InChIKey HHZVGTSZLAQRSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18254 SMILE O1C2C1c1cccc3ccc4cccc2c4c13 C16H10O 0 Marvin 26.1 7 2026-09-18 +C18254 InChI InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H C16H10O 0 Marvin 26.1 7 2026-09-18 +C18254 InChIKey RJCXKHSGIOKCID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18255 SMILE O[C@@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23 C16H12O2 0 Marvin 26.1 7 2026-09-18 +C18255 InChI InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1 C16H12O2 0 Marvin 26.1 7 2026-09-18 +C18255 InChIKey NIUGQCSXPHANNG-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 +C18256 SMILE O[C@@H]1C=Cc2ccc3ccccc3c2[C@@]1(O)C([O-])=O C15H11O4 -1 Marvin 26.1 7 2026-09-18 +C18256 InChI InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/p-1/t12-,15-/m1/s1 C15H11O4 -1 Marvin 26.1 7 2026-09-18 +C18256 InChIKey WBAZPUVNIAXCFM-IUODEOHRSA-M Marvin 26.1 7 2026-09-18 +C18257 SMILE O=C1C=Cc2ccc3C(=O)C=Cc4ccc1c2c34 C16H8O2 0 Marvin 26.1 7 2026-09-18 +C18257 InChI InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H C16H8O2 0 Marvin 26.1 7 2026-09-18 +C18257 InChIKey YFPSDOXLHBDCOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18258 SMILE O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34 C16H8O2 0 Marvin 26.1 7 2026-09-18 +C18258 InChI InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H C16H8O2 0 Marvin 26.1 7 2026-09-18 +C18258 InChIKey XETOQIJGUBNXLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18259 SMILE COc1ccc2ccc3cccc4ccc1c2c34 C17H12O 0 Marvin 26.1 7 2026-09-18 +C18259 InChI InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3 C17H12O 0 Marvin 26.1 7 2026-09-18 +C18259 InChIKey CPPFVJLHDNOVTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18260 SMILE COc1ccc2ccc3c(OC)ccc4ccc1c2c34 C18H14O2 0 Marvin 26.1 7 2026-09-18 +C18260 InChI InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3 C18H14O2 0 Marvin 26.1 7 2026-09-18 +C18260 InChIKey WFKVWBRLOQDNIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18261 SMILE COc1ccc2ccc3c(O)ccc4ccc1c2c34 C17H12O2 0 Marvin 26.1 7 2026-09-18 +C18261 InChI InChI=1S/C17H12O2/c1-19-15-9-5-11-2-6-12-14(18)8-4-10-3-7-13(15)17(11)16(10)12/h2-9,18H,1H3 C17H12O2 0 Marvin 26.1 7 2026-09-18 +C18261 InChIKey BVDKRJLKWHAGMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18262 SMILE COc1ccc2ccc3C4OC4C=C4C=Cc1c2c34 C17H12O2 0 Marvin 26.1 7 2026-09-18 +C18262 InChI InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3 C17H12O2 0 Marvin 26.1 7 2026-09-18 +C18262 InChIKey NKUNJGBFRAVFHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18263 SMILE Oc1ccc2ccc3c(O)ccc4ccc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18263 InChI InChI=1S/C16H10O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18263 InChIKey RQJSAJJBBSJUFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18264 SMILE Oc1ccc2ccc3ccc(O)c4ccc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18264 InChI InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18264 InChIKey KLWGBGFNUZJVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18265 SMILE Oc1ccc2ccc3C4OC4C=C4C=Cc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18265 InChI InChI=1S/C16H10O2/c17-12-6-3-8-1-5-11-15-9(7-13-16(11)18-13)2-4-10(12)14(8)15/h1-7,13,16-17H C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18265 InChIKey ICDHGNQFNWCXKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18266 SMILE Oc1ccc2C=CC3=CC4OC4c4ccc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18266 InChI InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H C16H10O2 0 Marvin 26.1 7 2026-09-18 +C18266 InChIKey MCPCTMSTXTVYSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18267 SMILE O1C2C=C3C=Cc4cccc5ccc(C12)c3c45 C16H10O 0 Marvin 26.1 7 2026-09-18 +C18267 InChI InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H C16H10O 0 Marvin 26.1 7 2026-09-18 +C18267 InChIKey IRYBKFGKUNZRSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18268 SMILE Oc1cc2ccc3cccc4ccc(c1)c2c34 C16H10O 0 Marvin 26.1 7 2026-09-18 +C18268 InChI InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H C16H10O 0 Marvin 26.1 7 2026-09-18 +C18268 InChIKey NKFFJDXMGAZKEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18269 SMILE [O-]S(=O)(=O)Oc1ccc2ccc3cccc4ccc1c2c34 C16H9O4S -1 Marvin 26.1 7 2026-09-18 +C18269 InChI InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)/p-1 C16H9O4S -1 Marvin 26.1 7 2026-09-18 +C18269 InChIKey PPWRGGIIPLXGJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18270 SMILE O[C@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23 C20H14O2 0 Marvin 26.1 7 2026-09-18 +C18270 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 +C18270 InChIKey OYOQHRXJXXTZII-UXHICEINSA-N Marvin 26.1 7 2026-09-18 +C18271 SMILE Oc1cc2ccc3cccc4ccc(c1\C=C/C(=O)C([O-])=O)c2c34 C20H11O4 -1 Marvin 26.1 7 2026-09-18 +C18271 InChI InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8- C20H11O4 -1 Marvin 26.1 7 2026-09-18 +C18271 InChIKey XDSTVDYTLSEQEM-HJWRWDBZSA-M Marvin 26.1 7 2026-09-18 +C18272 SMILE Oc1c(\C=C/C(=O)C([O-])=O)cc2ccc3cccc4ccc1c2c34 C20H11O4 -1 Marvin 26.1 7 2026-09-18 +C18272 InChI InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/p-1/b9-7- C20H11O4 -1 Marvin 26.1 7 2026-09-18 +C18272 InChIKey VGEQGUNFRLONKV-CLFYSBASSA-M Marvin 26.1 7 2026-09-18 +C18273 SMILE [O-]C(=O)C1CC=C2C=Cc3cccc4ccc1c2c34 C17H11O2 -1 Marvin 26.1 7 2026-09-18 +C18273 InChI InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 C17H11O2 -1 Marvin 26.1 7 2026-09-18 +C18273 InChIKey KJCULGPSFZKSBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18274 SMILE [O-]C(=O)C1Cc2ccc3cccc4C=CC(=C1)c2c34 C17H11O2 -1 Marvin 26.1 7 2026-09-18 +C18274 InChI InChI=1S/C17H12O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 C17H11O2 -1 Marvin 26.1 7 2026-09-18 +C18274 InChIKey BGDJGAAPLUVPMU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18275 SMILE O[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O C20H14O2 0 Marvin 26.1 7 2026-09-18 +C18275 InChI InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m0/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 +C18275 InChIKey YDXRLMMGARHIIC-FXAWDEMLSA-N Marvin 26.1 7 2026-09-18 +C18276 SMILE O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45 C20H14O2 0 Marvin 26.1 7 2026-09-18 +C18276 InChI InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 +C18276 InChIKey GHARBPKRUUKTCI-OXQOHEQNSA-N Marvin 26.1 7 2026-09-18 +C18277 SMILE [O-]C(=O)c1cccc2ccc3c4ccccc4cc(C([O-])=O)c3c12 C20H10O4 -2 Marvin 26.1 7 2026-09-18 +C18277 InChI InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)/p-2 C20H10O4 -2 Marvin 26.1 7 2026-09-18 +C18277 InChIKey QBOGQZZZDOFBTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18278 SMILE Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45 C20H12O2 0 Marvin 26.1 7 2026-09-18 +C18278 InChI InChI=1S/C20H12O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,21-22H C20H12O2 0 Marvin 26.1 7 2026-09-18 +C18278 InChIKey UMJIZEKULDXYAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18279 SMILE Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23 C20H12O2 0 Marvin 26.1 7 2026-09-18 +C18279 InChI InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H C20H12O2 0 Marvin 26.1 7 2026-09-18 +C18279 InChIKey AFDHSXYOTGMEAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18280 SMILE Oc1c(O)c2c3ccccc3cc3ccc4cccc1c4c23 C20H12O2 0 Marvin 26.1 7 2026-09-18 +C18280 InChI InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H C20H12O2 0 Marvin 26.1 7 2026-09-18 +C18280 InChIKey PDJGMYRLJBMBHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18281 SMILE O=C1Oc2c(C=C1)cc1ccc3cccc4ccc2c1c34 C19H10O2 0 Marvin 26.1 7 2026-09-18 +C18281 InChI InChI=1S/C19H10O2/c20-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)21-16)18(13)17(11)12/h1-10H C19H10O2 0 Marvin 26.1 7 2026-09-18 +C18281 InChIKey NHGPSFSQAVBCRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18282 SMILE [O-]C(=O)c1cc2ccccc2c2ccc3ccccc3c12 C19H11O2 -1 Marvin 26.1 7 2026-09-18 +C18282 InChI InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)/p-1 C19H11O2 -1 Marvin 26.1 7 2026-09-18 +C18282 InChIKey IWNPACVXSUBITM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18283 SMILE [O-]C(=O)c1cccc2ccc3c4ccccc4ccc3c12 C19H11O2 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H C20H12O 0 Marvin 26.1 7 2026-09-18 +C18286 InChIKey ISBWKKKMLFVMHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18293 SMILE NC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C19H18NO8S 0 Marvin 26.1 7 2026-09-18 +C18294 SMILE NC(=O)CC(=O)c1c(O)c2c([O-])c3c(O)cccc3cc2cc1CC(=O)S[*] C19H13NO6S -1 Marvin 26.1 7 2026-09-18 +C18295 SMILE OC(=N)c1c(O)cc2cc3cc4cccc(O)c4c([O-])c3c(O)c2c1O C19H12NO6 -1 Marvin 26.1 7 2026-09-18 +C18295 InChI InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C19H12NO6 -1 Marvin 26.1 7 2026-09-18 +C18295 InChIKey ZZAJNFHIGVVCFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18296 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 +C18296 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 +C18296 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-18 +C18297 SMILE CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-] C22H21ClN2O7 0 Marvin 26.1 7 2026-09-18 +C18297 InChI InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 C22H21ClN2O7 0 Marvin 26.1 7 2026-09-18 +C18297 InChIKey NICZYMKKWKYGHT-BAQLRCJTSA-N Marvin 26.1 7 2026-09-18 +C18298 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21ClN2O8 0 Marvin 26.1 7 2026-09-18 +C18298 InChI InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1 C22H21ClN2O8 0 Marvin 26.1 7 2026-09-18 +C18298 InChIKey ZWVGXYMEBVFNGR-GUQUGOGCSA-N Marvin 26.1 7 2026-09-18 +C18299 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12 C20H17ClN2O7 0 Marvin 26.1 7 2026-09-18 +C18299 InChI InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1 C20H17ClN2O7 0 Marvin 26.1 7 2026-09-18 +C18299 InChIKey KMAMVYDEYKZRFY-LLVYKECFSA-N Marvin 26.1 7 2026-09-18 +C18300 SMILE Cc1ccc(Cl)cc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +C18300 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +C18300 InChIKey FUNUTBJJKQIVSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18301 SMILE CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +C18301 InChI InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +C18301 InChIKey VDFGOHREQMFVSY-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 +C18302 SMILE Cc1c(Cl)cc(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C18302 InChI InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +C18302 InChIKey WHZYTTYRNXQNQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18303 SMILE C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +C18303 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +C18303 InChIKey NWPNKOYCKBKKCL-JWVZGZSZSA-L Marvin 26.1 7 2026-09-18 +C18304 SMILE C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C18304 InChI InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C18304 InChIKey KPWMDCDICLSMLX-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +C18305 SMILE CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +C18305 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +C18305 InChIKey KECVAQLNZFMLLN-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +C18306 SMILE CC(C([O-])=O)C(=O)\C=C/C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 +C18306 InChI InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C7H6O5 -2 Marvin 26.1 7 2026-09-18 +C18306 InChIKey MMXCAAVDMQKUFL-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +C18307 SMILE CC(C([O-])=O)C(=O)CCC([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C18307 InChI InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C18307 InChIKey DBHGTJWNUJZZOA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18308 SMILE CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +C18308 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +C18308 InChIKey LQQCBKRSWIGKFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18309 SMILE CC1=C(Cl)\C(OC1=O)=C\C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C18309 InChI InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2- C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +C18309 InChIKey OYEYSZZDZDSDCR-RQOWECAXSA-M Marvin 26.1 7 2026-09-18 +C18310 SMILE C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +C18310 InChI InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +C18310 InChIKey YXWGPDFKFBYCFE-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-18 +C18311 SMILE CC1=C(CC([O-])=O)OC(=O)C1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C18311 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C18311 InChIKey DAJDHKXIQYXYPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18312 SMILE CC(CC([O-])=O)C(=O)CC([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C18312 InChI InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-18 +C18312 InChIKey HKHNBKNLBZMXIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18314 SMILE O[C@H]1C=CC(C([O-])=O)=C([C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C18314 InChI InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/p-2/t4-,6-/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-18 +C18314 InChIKey SBNAJYFFJXNDIG-NJGYIYPDSA-L Marvin 26.1 7 2026-09-18 +C18315 SMILE Cc1cc(O)c(O)cc1[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-18 +C18315 InChI InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-18 +C18315 InChIKey WLLRAKCRHPMKNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18316 SMILE CC1=CC(=O)C([O-])=CC1=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 +C18316 InChI InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 +C18316 InChIKey BMBZVGUSOUAIMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18317 SMILE Cc1cc(O)c(O)cc1O C7H8O3 0 Marvin 26.1 7 2026-09-18 +C18317 InChI InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-18 +C18317 InChIKey QKGQHTCUNGPCIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18318 SMILE C\C(C=O)=C(/O)\C=C(\O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 +C18318 InChI InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/b5-4+,6-2+ C7H7O5 -1 Marvin 26.1 7 2026-09-18 +C18318 InChIKey YKJSDORVRVLNNE-JYZMYEGWSA-M Marvin 26.1 7 2026-09-18 +C18319 SMILE CCC(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +C18319 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +C18319 InChIKey WLAMNBDJUVNPJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18320 SMILE Cc1ccc(N)cc1[N+]([O-])=O C7H8N2O2 0 Marvin 26.1 7 2026-09-18 +C18320 InChI InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 C7H8N2O2 0 Marvin 26.1 7 2026-09-18 +C18320 InChIKey GDIIPKWHAQGCJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +C18321 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +C18321 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-18 +C18323 SMILE C\C(=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C18323 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C18323 InChIKey UQKJYLOHHMRSFE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 +C18324 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C18324 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C18324 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-18 +C18325 SMILE COc1cc(\C=C\C(\O)=N\CCCCNC(N)=[NH2+])ccc1O C15H23N4O3 1 Marvin 26.1 7 2026-09-18 +C18325 InChI InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C15H23N4O3 1 Marvin 26.1 7 2026-09-18 +C18325 InChIKey UBMDAKWARMURDL-FNORWQNLSA-O Marvin 26.1 7 2026-09-18 +C18326 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)cc1 C13H19N2O2 1 Marvin 26.1 7 2026-09-18 +C18326 InChI InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/p+1/b8-5+ C13H19N2O2 1 Marvin 26.1 7 2026-09-18 +C18326 InChIKey CJHDBEPXEKGBDW-VMPITWQZSA-O Marvin 26.1 7 2026-09-18 +C18327 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C16H16O8S -1 Marvin 26.1 7 2026-09-18 +C18328 SMILE CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C16H19O8S 0 Marvin 26.1 7 2026-09-18 +C18329 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C16H15O6S 0 Marvin 26.1 7 2026-09-18 +C18330 SMILE CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C20H20O10S -1 Marvin 26.1 7 2026-09-18 +C18331 SMILE CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C20H23O10S 0 Marvin 26.1 7 2026-09-18 +C18332 SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C20H19O8S 0 Marvin 26.1 7 2026-09-18 +C18333 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C21H22O10S -1 Marvin 26.1 7 2026-09-18 +C18334 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C21H25O10S 0 Marvin 26.1 7 2026-09-18 +C18335 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C21H21O8S 0 Marvin 26.1 7 2026-09-18 +C18336 SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)S[*] C20H19O9S 0 Marvin 26.1 7 2026-09-18 +C18337 SMILE CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC(=O)S[*])cc2cc(O)cc(O)c2c1O C20H17O8S 0 Marvin 26.1 7 2026-09-18 +C18338 SMILE COc1cc(cc(C([O-])=O)c1O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 +C18338 InChI InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2 C9H6O6 -2 Marvin 26.1 7 2026-09-18 +C18338 InChIKey NLSSJYQPZIQJNC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18339 SMILE OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1[O-] C12H17O11 -1 Marvin 26.1 7 2026-09-18 +C18339 InChI InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/p-1/t3-,4+,5+,6-,7+,9+,12+/m0/s1 C12H17O11 -1 Marvin 26.1 7 2026-09-18 +C18339 InChIKey MLSJBGYKDYSOAE-DCWMUDTNSA-M Marvin 26.1 7 2026-09-18 +C18340 SMILE [Mg++].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7MgO9P 0 Marvin 26.1 7 2026-09-18 +C18340 InChI InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1 C6H7MgO9P 0 Marvin 26.1 7 2026-09-18 +C18340 InChIKey ACFGRWJEQJVZTM-LEJBHHMKSA-L Marvin 26.1 7 2026-09-18 +C18341 SMILE [Na].[Na].[Na].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7Na3O9P -2 Marvin 26.1 7 2026-09-18 +C18341 InChI InChI=1S/C6H9O9P.3Na.3H/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;;/p-2/t2-,4+;;;;;;/m0....../s1 C6H7Na3O9P -2 Marvin 26.1 7 2026-09-18 +C18341 InChIKey COYLQACMBFDVGI-BBMIDSLUSA-L Marvin 26.1 7 2026-09-18 +C18342 SMILE CCOC1=C([O-])[C@H](OC1=O)[C@@H](O)CO C8H11O6 -1 Marvin 26.1 7 2026-09-18 +C18342 InChI InChI=1S/C8H12O6/c1-2-13-7-5(11)6(4(10)3-9)14-8(7)12/h4,6,9-11H,2-3H2,1H3/p-1/t4-,6+/m0/s1 C8H11O6 -1 Marvin 26.1 7 2026-09-18 +C18342 InChIKey GXRFOOHMMLYYNW-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 +C18343 SMILE CCCCc1ccc(O)cc1O C10H14O2 0 Marvin 26.1 7 2026-09-18 +C18343 InChI InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C18343 InChIKey CSHZYWUPJWVTMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18344 SMILE [Na+].[Na+].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5Na2O7P 1 Marvin 26.1 7 2026-09-18 +C18344 InChI InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-1/t4-,6-,7-,10-;;/m1../s1 C10H13N5Na2O7P 1 Marvin 26.1 7 2026-09-18 +C18344 InChIKey QGXLVXZRPRRCRP-IDIVVRGQSA-M Marvin 26.1 7 2026-09-18 +C18345 SMILE COC(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-18 +C18345 InChI InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3+,5-2+ C8H6O7 -2 Marvin 26.1 7 2026-09-18 +C18345 InChIKey GMSSRLGBUSZBFV-JWVZGZSZSA-L Marvin 26.1 7 2026-09-18 +C18346 SMILE [K].COc1ccc(C([O-])=O)c(O)c1 C8H7KO4 -1 Marvin 26.1 7 2026-09-18 +C18346 InChI InChI=1S/C8H8O4.K.H/c1-12-5-2-3-6(8(10)11)7(9)4-5;;/h2-4,9H,1H3,(H,10,11);;/p-1 C8H7KO4 -1 Marvin 26.1 7 2026-09-18 +C18346 InChIKey YIKFQLYFPHZLOR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18347 SMILE COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C([O-])=O)C([O-])=O C16H12O8 -2 Marvin 26.1 7 2026-09-18 +C18347 InChI InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 C16H12O8 -2 Marvin 26.1 7 2026-09-18 +C18347 InChIKey QGCWGSXMGCSFDM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18348 SMILE COc1cc(cc(c1O)-c1cc(cc(O)c1O)C([O-])=O)C([O-])=O C15H10O8 -2 Marvin 26.1 7 2026-09-18 +C18348 InChI InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 C15H10O8 -2 Marvin 26.1 7 2026-09-18 +C18348 InChIKey IOAGJFSRYOGIAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18349 SMILE COc1cc(cc(C(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O)c1O)C([O-])=O C15H9O10 -3 Marvin 26.1 7 2026-09-18 +C18349 InChI InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/b7-3+,10-4+ C15H9O10 -3 Marvin 26.1 7 2026-09-18 +C18349 InChIKey VZGTUGLDTXOTPI-DROBUMMNSA-K Marvin 26.1 7 2026-09-18 +C18350 SMILE COC([O-])=NS(=O)(=O)c1ccc(N)cc1 C8H9N2O4S -1 Marvin 26.1 7 2026-09-18 +C18350 InChI InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1 C8H9N2O4S -1 Marvin 26.1 7 2026-09-18 +C18350 InChIKey VGPYEHKOIGNJKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18351 SMILE Nc1ccc(O)c(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +C18351 InChI InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +C18351 InChIKey KDHUXRBROABJBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18352 SMILE CC1(C)C2CCC1(C=O)C(=O)C2 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C18352 InChI InChI=1S/C10H14O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h6-7H,3-5H2,1-2H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 +C18352 InChIKey DLKVHFJZTKTFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18353 SMILE CC(=O)C1=C(CC(=O)CC([*])=O)Cc2cccc(O)c2C1=O C16H13O5 0 Marvin 26.1 7 2026-09-18 +C18354 SMILE CC(=O)C1=C(C[C@H](O)CC([O-])=O)Cc2cccc(O)c2C1=O C16H15O6 -1 Marvin 26.1 7 2026-09-18 +C18354 InChI InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/p-1/t11-/m0/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +C18354 InChIKey XORAIIJQEIRUFP-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +C18355 SMILE CC(=O)C1=C(C[C@@H](O)CC(=O)S[*])Cc2cccc(O)c2C1=O C16H15O5S 0 Marvin 26.1 7 2026-09-18 +C18356 SMILE CC1(O)O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +C18356 InChI InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/p-1/t10-,16?/m0/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +C18356 InChIKey YIEUIGLDTPWIHC-VQVVDHBBSA-M Marvin 26.1 7 2026-09-18 +C18357 SMILE CC1(O)O[C@@H](CC(=O)S[*])CC2=C1C(=O)c1c(O)cccc1C2 C16H15O5S 0 Marvin 26.1 7 2026-09-18 +C18358 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +C18358 InChI InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +C18358 InChIKey YVNZMUZXESMJTM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 +C18359 SMILE C[C@@H]1O[C@@H](CC([O-])=O)CC2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H21O10 -1 Marvin 26.1 7 2026-09-18 +C18359 InChI InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/p-1/t6-,7+,8+,10+,11?,22+/m0/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 +C18359 InChIKey YJRUVYZQSJVSCI-WOYSWWKISA-M Marvin 26.1 7 2026-09-18 +C18360 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c12 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +C18360 InChI InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +C18360 InChIKey GBBQTBKHHWHZSJ-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 +C18361 SMILE CS([O-])(=O)=O.COc1cc(ccc1OCCC[NH+]1CCN(CC1)c1ccccc1F)[NH+]=C(C)[O-] C23H32FN3O6S 0 Marvin 26.1 7 2026-09-18 +C18361 InChI InChI=1S/C22H28FN3O3.CH4O3S/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23;1-5(2,3)4/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27);1H3,(H,2,3,4) C23H32FN3O6S 0 Marvin 26.1 7 2026-09-18 +C18361 InChIKey SEUMNMFHYBUUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18362 SMILE COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 +C18362 InChI InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 +C18362 InChIKey XYKWNRUXCOIMFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18363 SMILE CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O C17H20O5S 0 Marvin 26.1 7 2026-09-18 +C18363 InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C17H20O5S 0 Marvin 26.1 7 2026-09-18 +C18363 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18364 SMILE CC(C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +C18364 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +C18364 InChIKey PUXBGTOOZJQSKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18365 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N=C([O-])CCCSCC(N=C([O-])C(CC([O-])=N)N=C([O-])C(CCC([O-])=N)N=C1[O-])C(=O)N1CCCC1C([O-])=NC(CC(C)C)C([O-])=NCC([O-])=N C45H59N11O12S -10 Marvin 26.1 7 2026-09-18 +C18365 InChI InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/p-10 C45H59N11O12S -10 Marvin 26.1 7 2026-09-18 +C18365 InChIKey NSTRIRCPWQHTIA-UHFFFAOYSA-D Marvin 26.1 7 2026-09-18 +C18366 SMILE [Na+].O=[I-](=O)=O INaO3 0 Marvin 26.1 7 2026-09-18 +C18366 InChI InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 INaO3 0 Marvin 26.1 7 2026-09-18 +C18366 InChIKey WTCBONOLBHEDIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18367 SMILE [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccccc1 C23H25ClN2 0 Marvin 26.1 7 2026-09-18 +C18367 InChI InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1 C23H25ClN2 0 Marvin 26.1 7 2026-09-18 +C18367 InChIKey FDZZZRQASAIRJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18368 SMILE [O-][Cl++][O-] ClO2 0 Marvin 26.1 7 2026-09-18 +C18368 InChI InChI=1S/ClHO2/c2-1-3/h1H ClO2 0 Marvin 26.1 7 2026-09-18 +C18368 InChIKey YIRGBFIKWFVYMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18369 SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C18369 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +C18369 InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18370 SMILE [Cl-].[O-]C(=O)C[NH2+]CCNCC[NH2+][*] C6H15ClN3O2 0 Marvin 26.1 7 2026-09-18 +C18371 SMILE [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C C21H46ClN 0 Marvin 26.1 7 2026-09-18 +C18371 InChI InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 C21H46ClN 0 Marvin 26.1 7 2026-09-18 +C18371 InChIKey VBIIFPGSPJYLRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18372 SMILE CC([O-])=O.CC([O-])=O.Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C26H40Cl2N10O4 2 Marvin 26.1 7 2026-09-18 +C18372 InChI InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)/p+2 C26H40Cl2N10O4 2 Marvin 26.1 7 2026-09-18 +C18372 InChIKey WDRFFJWBUDTUCA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C18373 SMILE CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C C19H25NO4 0 Marvin 26.1 7 2026-09-18 +C18373 InChI InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 C19H25NO4 0 Marvin 26.1 7 2026-09-18 +C18373 InChIKey CXBMCYHAMVGWJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18374 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H29ClO3 0 Marvin 26.1 7 2026-09-18 +C18374 InChI InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1 C21H29ClO3 0 Marvin 26.1 7 2026-09-18 +C18374 InChIKey XYGMEFJSKQEBTO-KUJXMBTLSA-N Marvin 26.1 7 2026-09-18 +C18375 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C22H27ClO5 0 Marvin 26.1 7 2026-09-18 +C18375 InChI InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1 C22H27ClO5 0 Marvin 26.1 7 2026-09-18 +C18375 InChIKey KKTIOMQDFOYCEN-OFUYBIASSA-N Marvin 26.1 7 2026-09-18 +C18376 SMILE [Cl-].C\C(N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/CCO)SSCC1CCCO1 C17H27ClN4O3S2 0 Marvin 26.1 7 2026-09-18 +C18376 InChI InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12-; C17H27ClN4O3S2 0 Marvin 26.1 7 2026-09-18 +C18376 InChIKey OPGOLNDOMSBSCW-PXJKFVASSA-N Marvin 26.1 7 2026-09-18 +C18377 SMILE C\C(N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/CCO)SS\C(CCO)=C(\C)N(CC1=CN=C(C)NC1=[NH2+])C=O C24H36N8O4S2 2 Marvin 26.1 7 2026-09-18 +C18377 InChI InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/p+2/b21-15-,22-16- C24H36N8O4S2 2 Marvin 26.1 7 2026-09-18 +C18377 InChIKey GFEGEDUIIYDMOX-BMJUYKDLSA-P Marvin 26.1 7 2026-09-18 +C18378 SMILE [Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O C11H9NaO5S 0 Marvin 26.1 7 2026-09-18 +C18378 InChI InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1 C11H9NaO5S 0 Marvin 26.1 7 2026-09-18 +C18378 InChIKey XDPFHGWVCTXHDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18379 SMILE [Ca++].CCC([O-])=O.CCC([O-])=O C6H10CaO4 0 Marvin 26.1 7 2026-09-18 +C18379 InChI InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10CaO4 0 Marvin 26.1 7 2026-09-18 +C18379 InChIKey BCZXFFBUYPCTSJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18380 SMILE [Ca++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O C10H14CaO6 0 Marvin 26.1 7 2026-09-18 +C18380 InChI InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2 C10H14CaO6 0 Marvin 26.1 7 2026-09-18 +C18380 InChIKey APKDPOQXVKRLEP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18381 SMILE [Ca++].[I-].[I-] CaI2 0 Marvin 26.1 7 2026-09-18 +C18381 InChI InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2 CaI2 0 Marvin 26.1 7 2026-09-18 +C18381 InChIKey UNMYWSMUMWPJLR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18382 SMILE [I-].[I-].NCC[NH3+] C2H9I2N2 -1 Marvin 26.1 7 2026-09-18 +C18382 InChI InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H/p-1 C2H9I2N2 -1 Marvin 26.1 7 2026-09-18 +C18382 InChIKey IWNWLPUNKAYUAW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18384 SMILE [Mg++].CCC([O-])=O.CCC([O-])=O C6H10MgO4 0 Marvin 26.1 7 2026-09-18 +C18384 InChI InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10MgO4 0 Marvin 26.1 7 2026-09-18 +C18384 InChIKey CQQJGTPWCKCEOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18385 SMILE [Na+].[Na+].[O-][Se]([O-])=O Na2O3Se 0 Marvin 26.1 7 2026-09-18 +C18385 InChI InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2 Na2O3Se 0 Marvin 26.1 7 2026-09-18 +C18385 InChIKey BVTBRVFYZUCAKH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18386 SMILE [Na+].COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 C12H14N4NaO4S 1 Marvin 26.1 7 2026-09-18 +C18386 InChI InChI=1S/C12H14N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3,(H,14,15,16);/q;+1 C12H14N4NaO4S 1 Marvin 26.1 7 2026-09-18 +C18386 InChIKey UVLCQDSWOWSTBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18387 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O C12H13N3O4S2 0 Marvin 26.1 7 2026-09-18 +C18387 InChI InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19) C12H13N3O4S2 0 Marvin 26.1 7 2026-09-18 +C18387 InChIKey JDZPLYBLBIKFHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18388 SMILE NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1 C14H17N7 2 Marvin 26.1 7 2026-09-18 +C18388 InChI InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2 C14H17N7 2 Marvin 26.1 7 2026-09-18 +C18388 InChIKey XNYZHCFCZNMTFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C18389 SMILE Cc1cc(C)nc(O)n1.[O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 C19H18N6O6 0 Marvin 26.1 7 2026-09-18 +C18389 InChI InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) C19H18N6O6 0 Marvin 26.1 7 2026-09-18 +C18389 InChIKey UKHWDRMMMYWSFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18390 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O C60H90N6O14 0 Marvin 26.1 7 2026-09-18 +C18390 InChI InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 C60H90N6O14 0 Marvin 26.1 7 2026-09-18 +C18390 InChIKey ZMQMTKVVAMWKNY-YSXLEBCMSA-N Marvin 26.1 7 2026-09-18 +C18391 SMILE [I-].CCN1C(Sc2ccccc12)=CC=CC=Cc1sc2ccccc2[n+]1CC C23H23IN2S2 0 Marvin 26.1 7 2026-09-18 +C18391 InChI InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1 C23H23IN2S2 0 Marvin 26.1 7 2026-09-18 +C18391 InChIKey MNQDKWZEUULFPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18392 SMILE Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP([O-])([O-])=O C12H5Br4O5P -2 Marvin 26.1 7 2026-09-18 +C18392 InChI InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)/p-2 C12H5Br4O5P -2 Marvin 26.1 7 2026-09-18 +C18392 InChIKey MMYHZEDBTMXYAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18393 SMILE [O-]c1c(I)cc(cc1I)[N+]([O-])=O C6H2I2NO3 -1 Marvin 26.1 7 2026-09-18 +C18393 InChI InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H/p-1 C6H2I2NO3 -1 Marvin 26.1 7 2026-09-18 +C18393 InChIKey UVGTXNPVQOQFQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18394 SMILE COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 C13H19ClNO3PS2 0 Marvin 26.1 7 2026-09-18 +C18394 InChI InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3 C13H19ClNO3PS2 0 Marvin 26.1 7 2026-09-18 +C18394 InChIKey NXQDBZGWYSEGFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18395 SMILE CCOP(=O)(SC(C)CC)SC(C)CC C10H23O2PS2 0 Marvin 26.1 7 2026-09-18 +C18395 InChI InChI=1S/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3 C10H23O2PS2 0 Marvin 26.1 7 2026-09-18 +C18395 InChIKey KXRPCFINVWWFHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18396 SMILE COCCc1ccccn1 C8H11NO 0 Marvin 26.1 7 2026-09-18 +C18396 InChI InChI=1S/C8H11NO/c1-10-7-5-8-4-2-3-6-9-8/h2-4,6H,5,7H2,1H3 C8H11NO 0 Marvin 26.1 7 2026-09-18 +C18396 InChIKey QRBVCAWHUSTDOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18397 SMILE COP(=S)(OC)Oc1ccc(cc1)C#N C9H10NO3PS 0 Marvin 26.1 7 2026-09-18 +C18397 InChI InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 C9H10NO3PS 0 Marvin 26.1 7 2026-09-18 +C18397 InChIKey SCKHCCSZFPSHGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18398 SMILE CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl C10H13Cl2O3PS 0 Marvin 26.1 7 2026-09-18 +C18398 InChI InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3 C10H13Cl2O3PS 0 Marvin 26.1 7 2026-09-18 +C18398 InChIKey WGOWCPGHOCIHBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18399 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 +C18399 InChI InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 +C18399 InChIKey UDPGUMQDCGORJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18400 SMILE CCOP(=S)(OCC)SCCSCC C8H19O2PS3 0 Marvin 26.1 7 2026-09-18 +C18400 InChI InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 C8H19O2PS3 0 Marvin 26.1 7 2026-09-18 +C18400 InChIKey DOFZAZXDOSGAJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18401 SMILE CCOP([O-])=O C2H6O3P -1 Marvin 26.1 7 2026-09-18 +C18401 InChI InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/p-1 C2H6O3P -1 Marvin 26.1 7 2026-09-18 +C18401 InChIKey VUERQRKTYBIULR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18402 SMILE CCOP(=O)(SC(C)CC)N1CCSC1=O C9H18NO3PS2 0 Marvin 26.1 7 2026-09-18 +C18402 InChI InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 C9H18NO3PS2 0 Marvin 26.1 7 2026-09-18 +C18402 InChIKey DUFVKSUJRWYZQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18403 SMILE CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 C11H20N3O3PS 0 Marvin 26.1 7 2026-09-18 +C18403 InChI InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 C11H20N3O3PS 0 Marvin 26.1 7 2026-09-18 +C18403 InChIKey QHOQHJPRIBSPCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18404 SMILE CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl C11H15BrClO3PS 0 Marvin 26.1 7 2026-09-18 +C18404 InChI InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C11H15BrClO3PS 0 Marvin 26.1 7 2026-09-18 +C18404 InChIKey QYMMJNLHFKGANY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18405 SMILE CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl C11H15Cl2O2PS2 0 Marvin 26.1 7 2026-09-18 +C18405 InChI InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C11H15Cl2O2PS2 0 Marvin 26.1 7 2026-09-18 +C18405 InChIKey FITIWKDOCAUBQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18406 SMILE CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1 C14H18ClN2O3PS 0 Marvin 26.1 7 2026-09-18 +C18406 InChI InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3 C14H18ClN2O3PS 0 Marvin 26.1 7 2026-09-18 +C18406 InChIKey QHGVXILFMXYDRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18407 SMILE COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl C9H11Cl2O3PS 0 Marvin 26.1 7 2026-09-18 +C18407 InChI InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 C9H11Cl2O3PS 0 Marvin 26.1 7 2026-09-18 +C18407 InChIKey OBZIQQJJIKNWNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18408 SMILE CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 C26H21F6NO5 0 Marvin 26.1 7 2026-09-18 +C18408 InChI InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1 C26H21F6NO5 0 Marvin 26.1 7 2026-09-18 +C18408 InChIKey YLFSVIMMRPNPFK-WEQBUNFVSA-N Marvin 26.1 7 2026-09-18 +C18409 SMILE CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H21Cl2NO4 0 Marvin 26.1 7 2026-09-18 +C18409 InChI InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3 C26H21Cl2NO4 0 Marvin 26.1 7 2026-09-18 +C18409 InChIKey CGTWCAVZZBLHQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18410 SMILE CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 C25H28O3 0 Marvin 26.1 7 2026-09-18 +C18410 InChI InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 C25H28O3 0 Marvin 26.1 7 2026-09-18 +C18410 InChIKey YREQHYQNNWYQCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18411 SMILE CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C C22H23NO3 0 Marvin 26.1 7 2026-09-18 +C18411 InChI InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 C22H23NO3 0 Marvin 26.1 7 2026-09-18 +C18411 InChIKey XQUXKZZNEFRCAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18412 SMILE CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1 C25H29FO2Si 0 Marvin 26.1 7 2026-09-18 +C18412 InChI InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3 C25H29FO2Si 0 Marvin 26.1 7 2026-09-18 +C18412 InChIKey HPYNBECUCCGGPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18413 SMILE CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Br4NO3 0 Marvin 26.1 7 2026-09-18 +C18413 InChI InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3 C22H19Br4NO3 0 Marvin 26.1 7 2026-09-18 +C18413 InChIKey YWSCPYYRJXKUDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18414 SMILE CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC C17H25N3O4S2 0 Marvin 26.1 7 2026-09-18 +C18414 InChI InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- C17H25N3O4S2 0 Marvin 26.1 7 2026-09-18 +C18414 InChIKey GMAUQNJOSOMMHI-JXAWBTAJSA-N Marvin 26.1 7 2026-09-18 +C18415 SMILE CC(C)OC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C)c1nc2ccc(F)cc2s1 C18H22FN3O3S -2 Marvin 26.1 7 2026-09-18 +C18415 InChI InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/p-2/t11-,15+/m1/s1 C18H22FN3O3S -2 Marvin 26.1 7 2026-09-18 +C18415 InChIKey USRKFGIXLGKMKU-ABAIWWIYSA-L Marvin 26.1 7 2026-09-18 +C18416 SMILE CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12 C20H32N2O3S 0 Marvin 26.1 7 2026-09-18 +C18416 InChI InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 C20H32N2O3S 0 Marvin 26.1 7 2026-09-18 +C18416 InChIKey JLQUFIHWVLZVTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18417 SMILE CCOC([O-])=[NH+]c1cccc(OC([O-])=[NH+]c2ccccc2)c1 C16H16N2O4 0 Marvin 26.1 7 2026-09-18 +C18417 InChI InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) C16H16N2O4 0 Marvin 26.1 7 2026-09-18 +C18417 InChIKey WZJZMXBKUWKXTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18418 SMILE CN=C([O-])Oc1ccccc1C(C)C C11H14NO2 -1 Marvin 26.1 7 2026-09-18 +C18418 InChI InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/p-1 C11H14NO2 -1 Marvin 26.1 7 2026-09-18 +C18418 InChIKey QBSJMKIUCUGGNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18419 SMILE CS\C(=N/OC([O-])=NC)C(=O)N(C)C C7H12N3O3S -1 Marvin 26.1 7 2026-09-18 +C18419 InChI InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/p-1/b9-5- C7H12N3O3S -1 Marvin 26.1 7 2026-09-18 +C18419 InChIKey KZAUOCCYDRDERY-UITAMQMPSA-M Marvin 26.1 7 2026-09-18 +C18420 SMILE COC([O-])=[NH+]c1cccc(OC([O-])=[NH+]c2cccc(C)c2)c1 C16H16N2O4 0 Marvin 26.1 7 2026-09-18 +C18420 InChI InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) C16H16N2O4 0 Marvin 26.1 7 2026-09-18 +C18420 InChIKey IDOWTHOLJBTAFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18421 SMILE [Cl-].CCCOC([O-])=NCCC[NH+](C)C C9H20ClN2O2 -1 Marvin 26.1 7 2026-09-18 +C18421 InChI InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H/p-1 C9H20ClN2O2 -1 Marvin 26.1 7 2026-09-18 +C18421 InChIKey MKIMSXGUTQTKJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18422 SMILE COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C C18H22N2O2S 0 Marvin 26.1 7 2026-09-18 +C18422 InChI InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3 C18H22N2O2S 0 Marvin 26.1 7 2026-09-18 +C18422 InChIKey VTRWMTJQBQJKQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18423 SMILE CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC C10H18N4O4S3 0 Marvin 26.1 7 2026-09-18 +C18423 InChI InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8- C10H18N4O4S3 0 Marvin 26.1 7 2026-09-18 +C18423 InChIKey XDOTVMNBCQVZKG-OXAWKVHCSA-N Marvin 26.1 7 2026-09-18 +C18424 SMILE [Na+].CN=C(S)[S-] C2H4NNaS2 0 Marvin 26.1 7 2026-09-18 +C18424 InChI InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1 C2H4NNaS2 0 Marvin 26.1 7 2026-09-18 +C18424 InChIKey AFCCDDWKHLHPDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18425 SMILE CC(C)(NC([O-])=[NH+]Cc1ccccc1Cl)c1ccccc1 C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 +C18425 InChI InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 +C18425 InChIKey VYNOULHXXDFBLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18426 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1 C20H8Cl3F5N3O3 -1 Marvin 26.1 7 2026-09-18 +C18426 InChI InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/p-1 C20H8Cl3F5N3O3 -1 Marvin 26.1 7 2026-09-18 +C18426 InChIKey UISUNVFOGSJSKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18427 SMILE Cc1ccc(NC([O-])=[NH+]C(C)(C)c2ccccc2)cc1 C17H20N2O 0 Marvin 26.1 7 2026-09-18 +C18427 InChI InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20) C17H20N2O 0 Marvin 26.1 7 2026-09-18 +C18427 InChIKey NNYRZQHKCHEXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18428 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18428 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18428 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18429 SMILE COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C18H21FN5O8S -1 Marvin 26.1 7 2026-09-18 +C18429 InChI InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)/p-1 C18H21FN5O8S -1 Marvin 26.1 7 2026-09-18 +C18429 InChIKey FICWGWVVIRLNRB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18430 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1F C21H10ClF6N2O3 -1 Marvin 26.1 7 2026-09-18 +C18430 InChI InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/p-1 C21H10ClF6N2O3 -1 Marvin 26.1 7 2026-09-18 +C18430 InChIKey RYLHNOVXKPXDIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18431 SMILE [Na+].COC(=O)c1ccc(I)cc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C14H12IN5NaO6S -1 Marvin 26.1 7 2026-09-18 +C18431 InChI InChI=1S/C14H13IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H-,16,17,18,19,20,22);/q-1;+1/p-1 C14H12IN5NaO6S -1 Marvin 26.1 7 2026-09-18 +C18431 InChIKey WPOWECKDSUNOHH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18432 SMILE CN(C)C(=O)N=C1NOC(=C1)C(C)(C)C C10H17N3O2 0 Marvin 26.1 7 2026-09-18 +C18432 InChI InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) C10H17N3O2 0 Marvin 26.1 7 2026-09-18 +C18432 InChIKey JLLJHQLUZAKJFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18433 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)[NH+]=C([O-])OC(C)(C)C C14H21N3O3 0 Marvin 26.1 7 2026-09-18 +C18433 InChI InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19) C14H21N3O3 0 Marvin 26.1 7 2026-09-18 +C18433 InChIKey UQVYUTAMNICZNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18434 SMILE [O-]C(=NC(=O)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl)c1c(F)cccc1F C17H7Cl2F8N2O3 -1 Marvin 26.1 7 2026-09-18 +C18434 InChI InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/p-1 C17H7Cl2F8N2O3 -1 Marvin 26.1 7 2026-09-18 +C18434 InChIKey PWPJGUXAGUPAHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18435 SMILE CC1CCCCC1NC([O-])=[NH+]c1ccccc1 C14H20N2O 0 Marvin 26.1 7 2026-09-18 +C18435 InChI InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17) C14H20N2O 0 Marvin 26.1 7 2026-09-18 +C18435 InChIKey JXVIIQLNUPXOII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18436 SMILE C[NH+]=C([O-])N(C)c1nnc(s1)C(C)(C)C C9H16N4OS 0 Marvin 26.1 7 2026-09-18 +C18436 InChI InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) C9H16N4OS 0 Marvin 26.1 7 2026-09-18 +C18436 InChIKey HBPDKDSFLXWOAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18437 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(F)c(Cl)c1F C14H5Cl2F4N2O2 -1 Marvin 26.1 7 2026-09-18 +C18437 InChI InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/p-1 C14H5Cl2F4N2O2 -1 Marvin 26.1 7 2026-09-18 +C18437 InChIKey CJDWRQLODFKPEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18438 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1 C13H15N10O5S -1 Marvin 26.1 7 2026-09-18 +C18438 InChI InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)/p-1 C13H15N10O5S -1 Marvin 26.1 7 2026-09-18 +C18438 InChIKey MAHPNPYYQAIOJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18439 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1 C17H18N5O6S -1 Marvin 26.1 7 2026-09-18 +C18439 InChI InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)/p-1 C17H18N5O6S -1 Marvin 26.1 7 2026-09-18 +C18439 InChIKey OFSLKOLYLQSJPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18440 SMILE CCOc1ccccc1OS(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C15H17N4O7S -1 Marvin 26.1 7 2026-09-18 +C18440 InChI InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C15H17N4O7S -1 Marvin 26.1 7 2026-09-18 +C18440 InChIKey UWVKRNOCDUPIDM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18441 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2ncccc2C(F)(F)F)n1 C13H11F3N5O5S -1 Marvin 26.1 7 2026-09-18 +C18441 InChI InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)/p-1 C13H11F3N5O5S -1 Marvin 26.1 7 2026-09-18 +C18441 InChIKey HWATZEJQIXKWQS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18442 SMILE COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C13H14ClN6O7S -1 Marvin 26.1 7 2026-09-18 +C18442 InChI InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)/p-1 C13H14ClN6O7S -1 Marvin 26.1 7 2026-09-18 +C18442 InChIKey FMGZEUWROYGLAY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18443 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(Cl)nc3ccccn23)n1 C14H12ClN6O5S -1 Marvin 26.1 7 2026-09-18 +C18443 InChI InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)/p-1 C14H12ClN6O5S -1 Marvin 26.1 7 2026-09-18 +C18443 InChIKey NAGRVUXEKKZNHT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18444 SMILE CCOC(=O)c1cnn(C)c1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C14H17N6O7S -1 Marvin 26.1 7 2026-09-18 +C18444 InChI InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)/p-1 C14H17N6O7S -1 Marvin 26.1 7 2026-09-18 +C18444 InChIKey BGNQYGRXEXDAIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18445 SMILE [O-][N+](=O)C(Cl)(Cl)Cl CCl3NO2 0 Marvin 26.1 7 2026-09-18 +C18445 InChI InChI=1S/CCl3NO2/c2-1(3,4)5(6)7 CCl3NO2 0 Marvin 26.1 7 2026-09-18 +C18445 InChIKey LFHISGNCFUNFFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18446 SMILE ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl C10Cl10 0 Marvin 26.1 7 2026-09-18 +C18446 InChI InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18 C10Cl10 0 Marvin 26.1 7 2026-09-18 +C18446 InChIKey LWLJUMBEZJHXHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18447 SMILE CBr CH3Br 0 Marvin 26.1 7 2026-09-18 +C18447 InChI InChI=1S/CH3Br/c1-2/h1H3 CH3Br 0 Marvin 26.1 7 2026-09-18 +C18447 InChIKey GZUXJHMPEANEGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18448 SMILE CI CH3I 0 Marvin 26.1 7 2026-09-18 +C18448 InChI InChI=1S/CH3I/c1-2/h1H3 CH3I 0 Marvin 26.1 7 2026-09-18 +C18448 InChIKey INQOMBQAUSQDDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18449 SMILE [NH4+].[NH4+].SC([S-])=NCCN=C(S)[S-] C4H14N4S4 0 Marvin 26.1 7 2026-09-18 +C18449 InChI InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3 C4H14N4S4 0 Marvin 26.1 7 2026-09-18 +C18449 InChIKey FROZIYRKKUFAOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18450 SMILE [Zn++].CC(CN=C(S)[S-])N=C(S)[S-] C5H8N2S4Zn 0 Marvin 26.1 7 2026-09-18 +C18450 InChI InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2 C5H8N2S4Zn 0 Marvin 26.1 7 2026-09-18 +C18450 InChIKey KKMLIVYBGSAJPM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18451 SMILE Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl C12H6Cl4O2S 0 Marvin 26.1 7 2026-09-18 +C18451 InChI InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H C12H6Cl4O2S 0 Marvin 26.1 7 2026-09-18 +C18451 InChIKey MLGCXEBRWGEOQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18452 SMILE CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1 C12H16O4S 0 Marvin 26.1 7 2026-09-18 +C18452 InChI InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 C12H16O4S 0 Marvin 26.1 7 2026-09-18 +C18452 InChIKey QGQSRQPXXMTJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18453 SMILE [Na].COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4NaO8 -1 Marvin 26.1 7 2026-09-18 +C18453 InChI InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);;/p-1 C19H17N4NaO8 -1 Marvin 26.1 7 2026-09-18 +C18453 InChIKey MPOOECNQTZRJKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18454 SMILE CN=C(O)c1cc(Cl)cc(C)c1[NH+]=C([O-])c1cc(Br)nn1-c1ncccc1Cl C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-18 +C18454 InChI InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-18 +C18454 InChIKey PSOVNZZNOMJUBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18455 SMILE CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1 C15H11BrClF3N2O 0 Marvin 26.1 7 2026-09-18 +C18455 InChI InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 C15H11BrClF3N2O 0 Marvin 26.1 7 2026-09-18 +C18455 InChIKey CWFOCCVIPCEQCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18456 SMILE CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 +C18456 InChI InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 +C18456 InChIKey UFNOUKDBUJZYDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18457 SMILE CN1CSC(=S)N(C)C1 C5H10N2S2 0 Marvin 26.1 7 2026-09-18 +C18457 InChI InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 C5H10N2S2 0 Marvin 26.1 7 2026-09-18 +C18457 InChIKey QAYICIQNSGETAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18458 SMILE Cc1c(Cl)cc(cc1Cl)-c1ccc([O-])nn1 C11H7Cl2N2O -1 Marvin 26.1 7 2026-09-18 +C18458 InChI InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)/p-1 C11H7Cl2N2O -1 Marvin 26.1 7 2026-09-18 +C18458 InChIKey UWQMKVBQKFHLCE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18459 SMILE CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl C19H17Cl2N3O3 0 Marvin 26.1 7 2026-09-18 +C18459 InChI InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 C19H17Cl2N3O3 0 Marvin 26.1 7 2026-09-18 +C18459 InChIKey BQYJATMQXGBDHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18460 SMILE CCOc1nc(ns1)C(Cl)(Cl)Cl C5H5Cl3N2OS 0 Marvin 26.1 7 2026-09-18 +C18460 InChI InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 C5H5Cl3N2OS 0 Marvin 26.1 7 2026-09-18 +C18460 InChIKey KQTVWCSONPJJPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18461 SMILE Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1 C19H17ClN4 0 Marvin 26.1 7 2026-09-18 +C18461 InChI InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 C19H17ClN4 0 Marvin 26.1 7 2026-09-18 +C18461 InChIKey RQDJADAKIFFEKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18462 SMILE FC1(F)Oc2cccc(c2O1)-c1c[nH]cc1C#N C12H6F2N2O2 0 Marvin 26.1 7 2026-09-18 +C18462 InChI InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H C12H6F2N2O2 0 Marvin 26.1 7 2026-09-18 +C18462 InChIKey MUJOIMFVNIBMKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18463 SMILE [O-]C(=NCC#N)c1cnccc1C(F)(F)F C9H5F3N3O -1 Marvin 26.1 7 2026-09-18 +C18463 InChI InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/p-1 C9H5F3N3O -1 Marvin 26.1 7 2026-09-18 +C18463 InChIKey RLQJEEJISHYWON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18464 SMILE [O-]C(=NCc1ncc(cc1Cl)C(F)(F)F)c1c(Cl)cccc1Cl C14H7Cl3F3N2O -1 Marvin 26.1 7 2026-09-18 +C18464 InChI InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)/p-1 C14H7Cl3F3N2O -1 Marvin 26.1 7 2026-09-18 +C18464 InChIKey GBOYJIHYACSLGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18465 SMILE CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1 C15H15F3N2O2 0 Marvin 26.1 7 2026-09-18 +C18465 InChI InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 C15H15F3N2O2 0 Marvin 26.1 7 2026-09-18 +C18465 InChIKey VEVZCONIUDBCDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18466 SMILE CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl C14H17Cl2N3O 0 Marvin 26.1 7 2026-09-18 +C18466 InChI InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 C14H17Cl2N3O 0 Marvin 26.1 7 2026-09-18 +C18466 InChIKey STMIIPIFODONDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18467 SMILE C[C@H]1[C@@H](SC(=O)N1C([O-])=NC1CCCCC1)c1ccc(Cl)cc1 C17H20ClN2O2S -1 Marvin 26.1 7 2026-09-18 +C18467 InChI InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/p-1/t11-,15+/m0/s1 C17H20ClN2O2S -1 Marvin 26.1 7 2026-09-18 +C18467 InChIKey XGWIJUOSCAQSSV-XHDPSFHLSA-M Marvin 26.1 7 2026-09-18 +C18468 SMILE Clc1ccc(CS\C(Cn2cncn2)=N/c2ccc(Cl)cc2Cl)cc1 C17H13Cl3N4S 0 Marvin 26.1 7 2026-09-18 +C18468 InChI InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17- C17H13Cl3N4S 0 Marvin 26.1 7 2026-09-18 +C18468 InChIKey AGKSTYPVMZODRV-QJOMJCCJSA-N Marvin 26.1 7 2026-09-18 +C18469 SMILE CCCSP(=O)(OCC)N1CCN(CC)\C1=N/C#N C11H21N4O2PS 0 Marvin 26.1 7 2026-09-18 +C18469 InChI InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3/b13-11+ C11H21N4O2PS 0 Marvin 26.1 7 2026-09-18 +C18469 InChIKey PPCUNNLZTNMXFO-ACCUITESSA-N Marvin 26.1 7 2026-09-18 +C18470 SMILE CCC1(CC2(CO2)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O C20H17ClO3 0 Marvin 26.1 7 2026-09-18 +C18470 InChI InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3 C20H17ClO3 0 Marvin 26.1 7 2026-09-18 +C18470 InChIKey PMAAYIYCDXGUAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18471 SMILE CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 C18H24ClN3O 0 Marvin 26.1 7 2026-09-18 +C18471 InChI InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 C18H24ClN3O 0 Marvin 26.1 7 2026-09-18 +C18471 InChIKey QTYCMDBMOLSEAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18472 SMILE [NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +C18472 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +C18472 InChIKey XHNWDEHKMJLKGG-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 +C18473 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +C18473 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +C18473 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-18 +C18474 SMILE Oc1ccc([O-])n[nH+]1 C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +C18474 InChI InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +C18474 InChIKey BGRDGMRNKXEXQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18475 SMILE [Cl-].C[N+]1(C)CCCCC1 C7H16ClN 0 Marvin 26.1 7 2026-09-18 +C18475 InChI InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1 C7H16ClN 0 Marvin 26.1 7 2026-09-18 +C18475 InChIKey VHOVSQVSAAQANU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18476 SMILE CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H22ClN3O 0 Marvin 26.1 7 2026-09-18 +C18476 InChI InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 C17H22ClN3O 0 Marvin 26.1 7 2026-09-18 +C18476 InChIKey XWPZUHJBOLQNMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18477 SMILE CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1 C15H17ClN4 0 Marvin 26.1 7 2026-09-18 +C18477 InChI InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 C15H17ClN4 0 Marvin 26.1 7 2026-09-18 +C18477 InChIKey HZJKXKUJVSEEFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18478 SMILE [O-]S([O-])(=O)=O.Oc1cccc2cccnc12.Oc1cccc2cccnc12 C18H14N2O6S -2 Marvin 26.1 7 2026-09-18 +C18478 InChI InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)/p-2 C18H14N2O6S -2 Marvin 26.1 7 2026-09-18 +C18478 InChIKey YYVFXSYQSOZCOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18479 SMILE CC(C)(C)C(O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-18 +C18479 InChI InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-18 +C18479 InChIKey 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InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) C16H20F3N3OS 0 Marvin 26.1 7 2026-09-18 +C18482 InChIKey PFFIDZXUXFLSSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18483 SMILE C=CCOC1=NS(=O)(=O)c2ccccc12 C10H9NO3S 0 Marvin 26.1 7 2026-09-18 +C18483 InChI InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2 C10H9NO3S 0 Marvin 26.1 7 2026-09-18 +C18483 InChIKey WHHIPMZEDGBUCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18484 SMILE FC(F)(F)c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)n1 C18H14Cl4F3NO3 0 Marvin 26.1 7 2026-09-18 +C18484 InChI InChI=1S/C18H14Cl4F3NO3/c19-12-9-11(27-8-5-15(21)22)10-13(20)17(12)29-7-2-6-28-16-4-1-3-14(26-16)18(23,24)25/h1,3-5,9-10H,2,6-8H2 C18H14Cl4F3NO3 0 Marvin 26.1 7 2026-09-18 +C18484 InChIKey UBSUICNYBBPFHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18485 SMILE COc1cc(OC)nc(Sc2cccc3C(C)OC(=O)c23)n1 C15H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C18485 InChI InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3 C15H14N2O4S 0 Marvin 26.1 7 2026-09-18 +C18485 InChIKey RRKHIAYNPVQKEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18486 SMILE CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC C17H19N3O6 0 Marvin 26.1 7 2026-09-18 +C18486 InChI InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+ C17H19N3O6 0 Marvin 26.1 7 2026-09-18 +C18486 InChIKey USSIUIGPBLPCDF-KEBDBYFISA-N Marvin 26.1 7 2026-09-18 +C18487 SMILE O=C1CCc2cccc3CCN1c23 C11H11NO 0 Marvin 26.1 7 2026-09-18 +C18487 InChI InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 C11H11NO 0 Marvin 26.1 7 2026-09-18 +C18487 InChIKey XRJLAOUDSILTFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18488 SMILE Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1 C23H30O4 0 Marvin 26.1 7 2026-09-18 +C18488 InChI InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 C23H30O4 0 Marvin 26.1 7 2026-09-18 +C18488 InChIKey GOLXNESZZPUPJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18489 SMILE CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 C16H22ClN3O 0 Marvin 26.1 7 2026-09-18 +C18489 InChI InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 C16H22ClN3O 0 Marvin 26.1 7 2026-09-18 +C18489 InChIKey PXMNMQRDXWABCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18490 SMILE FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl C13H11Cl2F4N3O 0 Marvin 26.1 7 2026-09-18 +C18490 InChI InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 C13H11Cl2F4N3O 0 Marvin 26.1 7 2026-09-18 +C18490 InChIKey LQDARGUHUSPFNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18491 SMILE CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl C21H22ClN3O2 0 Marvin 26.1 7 2026-09-18 +C18491 InChI InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26) C21H22ClN3O2 0 Marvin 26.1 7 2026-09-18 +C18491 InChIKey WPALTCMYPARVNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18492 SMILE Cc1cccc2sc3nncn3c12 C9H7N3S 0 Marvin 26.1 7 2026-09-18 +C18492 InChI InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 C9H7N3S 0 Marvin 26.1 7 2026-09-18 +C18492 InChIKey DQJCHOQLCLEDLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18493 SMILE CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 C15H15ClF3N3O 0 Marvin 26.1 7 2026-09-18 +C18493 InChI InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ C15H15ClF3N3O 0 Marvin 26.1 7 2026-09-18 +C18493 InChIKey HSMVPDGQOIQYSR-KGENOOAVSA-N Marvin 26.1 7 2026-09-18 +C18494 SMILE CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 +C18494 InChI InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 +C18494 InChIKey YNWVFADWVLCOPU-MAUPQMMJSA-N Marvin 26.1 7 2026-09-18 +C18495 SMILE CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C C21H23F2NO2 0 Marvin 26.1 7 2026-09-18 +C18495 InChI InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 C21H23F2NO2 0 Marvin 26.1 7 2026-09-18 +C18495 InChIKey IXSZQYVWNJNRAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18496 SMILE CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl C15H18Cl2N2O3 0 Marvin 26.1 7 2026-09-18 +C18496 InChI InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 C15H18Cl2N2O3 0 Marvin 26.1 7 2026-09-18 +C18496 InChIKey CHNUNORXWHYHNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18497 SMILE CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C C16H22N4O3S 0 Marvin 26.1 7 2026-09-18 +C18497 InChI InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 C16H22N4O3S 0 Marvin 26.1 7 2026-09-18 +C18497 InChIKey HFEJHAAIJZXXRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18498 SMILE CCN=C([O-])\N=C(/[O-])\C(=N\OC)\C#N C7H8N4O3 -2 Marvin 26.1 7 2026-09-18 +C18498 InChI InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/p-2/b11-5+ C7H8N4O3 -2 Marvin 26.1 7 2026-09-18 +C18498 InChIKey XERJKGMBORTKEO-VZUCSPMQSA-L Marvin 26.1 7 2026-09-18 +C18499 SMILE COCC(C)N(C(=O)CCl)c1c(C)csc1C C12H18ClNO2S 0 Marvin 26.1 7 2026-09-18 +C18499 InChI InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 C12H18ClNO2S 0 Marvin 26.1 7 2026-09-18 +C18499 InChIKey JLYFCTQDENRSOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18500 SMILE CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl C16H15Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C18500 InChI InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20) C16H15Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C18500 InChIKey ICWUMLXQKFTJMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18501 SMILE CCN(C1CCCCC1)C(=O)N1N=NN(C1=O)c1ccccc1Cl C16H20ClN5O2 0 Marvin 26.1 7 2026-09-18 +C18501 InChI InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3 C16H20ClN5O2 0 Marvin 26.1 7 2026-09-18 +C18501 InChIKey LLQPHQFNMLZJMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18502 SMILE CC(C)Oc1cccc(c1)[NH+]=C([O-])c1ccccc1C(F)(F)F C17H16F3NO2 0 Marvin 26.1 7 2026-09-18 +C18502 InChI InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) C17H16F3NO2 0 Marvin 26.1 7 2026-09-18 +C18502 InChIKey PTCGDEVVHUXTMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18503 SMILE CC1OC(C)(C)c2cccc([NH+]=C([O-])c3c(C)nn(C)c3Cl)c12 C17H20ClN3O2 0 Marvin 26.1 7 2026-09-18 +C18503 InChI InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22) C17H20ClN3O2 0 Marvin 26.1 7 2026-09-18 +C18503 InChIKey NRTLIYOWLVMQBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18504 SMILE CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1 C18H24N2O4 0 Marvin 26.1 7 2026-09-18 +C18504 InChI InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) C18H24N2O4 0 Marvin 26.1 7 2026-09-18 +C18504 InChIKey PMHURSZHKKJGBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18505 SMILE Cc1nc(c(s1)C([O-])=Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F C13H5Br2F6N2O2S -1 Marvin 26.1 7 2026-09-18 +C18505 InChI InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)/p-1 C13H5Br2F6N2O2S -1 Marvin 26.1 7 2026-09-18 +C18505 InChIKey WOSNCVAPUOFXEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18506 SMILE CC(C)=CC1C(C(=O)OCc2ccc(CC#C)o2)C1(C)C C18H22O3 0 Marvin 26.1 7 2026-09-18 +C18506 InChI InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3 C18H22O3 0 Marvin 26.1 7 2026-09-18 +C18506 InChIKey FSYXMFXBRJFYBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18507 SMILE CN(Cc1ccc(Cl)nc1)C(\C)=N\C#N C10H11ClN4 0 Marvin 26.1 7 2026-09-18 +C18507 InChI InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+ C10H11ClN4 0 Marvin 26.1 7 2026-09-18 +C18507 InChIKey WCXDHFDTOYPNIE-RIYZIHGNSA-N Marvin 26.1 7 2026-09-18 +C18508 SMILE C[NH+]=C(NCc1cnc(Cl)s1)N[N+]([O-])=O C6H9ClN5O2S 1 Marvin 26.1 7 2026-09-18 +C18508 InChI InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/p+1 C6H9ClN5O2S 1 Marvin 26.1 7 2026-09-18 +C18508 InChIKey PGOOBECODWQEAB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18509 SMILE C[NH+]=C(NCC1CCOC1)N[N+]([O-])=O C7H15N4O3 1 Marvin 26.1 7 2026-09-18 +C18509 InChI InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/p+1 C7H15N4O3 1 Marvin 26.1 7 2026-09-18 +C18509 InChIKey YKBZOVFACRVRJN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18510 SMILE CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C C19H24O3 0 Marvin 26.1 7 2026-09-18 +C18510 InChI InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C18510 InChIKey SMKRKQBMYOFFMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18511 SMILE CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O C11H15ClN4O2 0 Marvin 26.1 7 2026-09-18 +C18511 InChI InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ C11H15ClN4O2 0 Marvin 26.1 7 2026-09-18 +C18511 InChIKey CFRPSFYHXJZSBI-DHZHZOJOSA-N Marvin 26.1 7 2026-09-18 +C18512 SMILE Clc1ccc(CN2CCS\C2=N/C#N)cn1 C10H9ClN4S 0 Marvin 26.1 7 2026-09-18 +C18512 InChI InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- C10H9ClN4S 0 Marvin 26.1 7 2026-09-18 +C18512 InChIKey HOKKPVIRMVDYPB-UVTDQMKNSA-N Marvin 26.1 7 2026-09-18 +C18513 SMILE CN1COCN(Cc2cnc(Cl)s2)\C1=N\[N+]([O-])=O C8H10ClN5O3S 0 Marvin 26.1 7 2026-09-18 +C18513 InChI InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ C8H10ClN5O3S 0 Marvin 26.1 7 2026-09-18 +C18513 InChIKey NWWZPOKUUAIXIW-DHZHZOJOSA-N Marvin 26.1 7 2026-09-18 +C18514 SMILE Clc1ccc(cc1)C(C(=O)[C-]1C(=O)c2ccccc2C1=O)c1ccccc1 C23H14ClO3 -1 Marvin 26.1 7 2026-09-18 +C18514 InChI InChI=1S/C23H14ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19H/q-1 C23H14ClO3 -1 Marvin 26.1 7 2026-09-18 +C18514 InChIKey ZBGJTRKXGCUUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18515 SMILE Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C C24H30N2O3 0 Marvin 26.1 7 2026-09-18 +C18515 InChI InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) C24H30N2O3 0 Marvin 26.1 7 2026-09-18 +C18515 InChIKey HPNSNYBUADCFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18516 SMILE [O-]C(Cc1ccccc1)=NC(=NOCC1CC1)c1c(F)c(F)ccc1C(F)(F)F C20H16F5N2O2 -1 Marvin 26.1 7 2026-09-18 +C18516 InChI InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)/p-1 C20H16F5N2O2 -1 Marvin 26.1 7 2026-09-18 +C18516 InChIKey ACMXQHFNODYQAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18517 SMILE COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(cc1)C(C)(C)C C24H24F3NO4 0 Marvin 26.1 7 2026-09-18 +C18517 InChI InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 C24H24F3NO4 0 Marvin 26.1 7 2026-09-18 +C18517 InChIKey AWSZRJQNBMEZOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18518 SMILE C[C@@H](N=C([O-])C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl C15H17Cl2N2O -1 Marvin 26.1 7 2026-09-18 +C18518 InChI InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/p-1/t9-,12?/m1/s1 C15H17Cl2N2O -1 Marvin 26.1 7 2026-09-18 +C18518 InChIKey YEJGPFZQLRMXOI-PKEIRNPWSA-M Marvin 26.1 7 2026-09-18 +C18519 SMILE CC(C)C(C)(N=C([O-])C(C)Oc1ccc(Cl)cc1Cl)C#N C15H17Cl2N2O2 -1 Marvin 26.1 7 2026-09-18 +C18519 InChI InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/p-1 C15H17Cl2N2O2 -1 Marvin 26.1 7 2026-09-18 +C18519 InChIKey IUOKJNROJISWRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18520 SMILE Cc1cc(ccc1NC(=O)c1ccc(I)c(c1)C(O)=NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F C23H22F7IN2O4S 0 Marvin 26.1 7 2026-09-18 +C18520 InChI InChI=1S/C23H22F7IN2O4S/c1-12-9-14(21(24,22(25,26)27)23(28,29)30)6-8-17(12)32-18(34)13-5-7-16(31)15(10-13)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35) C23H22F7IN2O4S 0 Marvin 26.1 7 2026-09-18 +C18520 InChIKey RKJQJYZYGJTNNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18521 SMILE [O-][N+](=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1 C13H6Cl2F3N2O4S -1 Marvin 26.1 7 2026-09-18 +C18521 InChI InChI=1S/C13H6Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6H/q-1 C13H6Cl2F3N2O4S -1 Marvin 26.1 7 2026-09-18 +C18521 InChIKey BYMLOJQZXZHSNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18522 SMILE COc1cc(CCN=C([O-])C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C C23H21ClNO4 -1 Marvin 26.1 7 2026-09-18 +C18522 InChI InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/p-1 C23H21ClNO4 -1 Marvin 26.1 7 2026-09-18 +C18522 InChIKey KWLVWJPJKJMCSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18523 SMILE [O-]\C(Nc1ccc(OC(F)(F)F)cc1)=N/N=C(/Cc1ccc(cc1)C#N)c1cccc(c1)C(F)(F)F C24H15F6N4O2 -1 Marvin 26.1 7 2026-09-18 +C18523 InChI InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/p-1/b33-21- C24H15F6N4O2 -1 Marvin 26.1 7 2026-09-18 +C18523 InChIKey MIFOMMKAVSCNKQ-HWIUFGAZSA-M Marvin 26.1 7 2026-09-18 +C18524 SMILE CC\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C C18H26O2 0 Marvin 26.1 7 2026-09-18 +C18524 InChI InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+ C18H26O2 0 Marvin 26.1 7 2026-09-18 +C18524 InChIKey YUGWDVYLFSETPE-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 +C18525 SMILE COc1cccc(C(O)=NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C C22H28N2O3 0 Marvin 26.1 7 2026-09-18 +C18525 InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) C22H28N2O3 0 Marvin 26.1 7 2026-09-18 +C18525 InChIKey QCAWEPFNJXQPAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18526 SMILE CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C C22H28N2O2 0 Marvin 26.1 7 2026-09-18 +C18526 InChI InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) C22H28N2O2 0 Marvin 26.1 7 2026-09-18 +C18526 InChIKey QYPNKSZPJQQLRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18527 SMILE CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C([O-])=O C15H11F3NO4 -1 Marvin 26.1 7 2026-09-18 +C18527 InChI InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/p-1 C15H11F3NO4 -1 Marvin 26.1 7 2026-09-18 +C18527 InChIKey YUVKUEAFAVKILW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18528 SMILE Cc1cc(Cl)ccc1OCC([O-])=O C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 +C18528 InChI InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 +C18528 InChIKey WHKUVVPPKQRRBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18529 SMILE Cc1cc(Cl)ccc1OCCCC([O-])=O C11H12ClO3 -1 Marvin 26.1 7 2026-09-18 +C18529 InChI InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1 C11H12ClO3 -1 Marvin 26.1 7 2026-09-18 +C18529 InChIKey LLWADFLAOKUBDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18530 SMILE CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-18 +C18530 InChI InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-18 +C18530 InChIKey OSUHJPCHFDQAIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18531 SMILE CC(Oc1cc(Cl)c(C)c(Cl)c1)C([O-])=[NH+]c1ccccc1 C16H15Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C18531 InChI InChI=1S/C16H15Cl2NO2/c1-10-14(17)8-13(9-15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20) C16H15Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C18531 InChIKey RKEPXZFDMPAEAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18532 SMILE CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C18532 InChI InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14) C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C18532 InChIKey GLPZEHFBLBYFHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18533 SMILE OC(=N)Cc1cccc2ccccc12 C12H11NO 0 Marvin 26.1 7 2026-09-18 +C18533 InChI InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) C12H11NO 0 Marvin 26.1 7 2026-09-18 +C18533 InChIKey XFNJVKMNNVCYEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18534 SMILE [Na+].[O-]C(=O)Cc1cccc2ccccc12 C12H9NaO2 0 Marvin 26.1 7 2026-09-18 +C18534 InChI InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1 C12H9NaO2 0 Marvin 26.1 7 2026-09-18 +C18534 InChIKey CJUUXVFWKYRHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18535 SMILE CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O C24H32O4 0 Marvin 26.1 7 2026-09-18 +C18535 InChI InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 C24H32O4 0 Marvin 26.1 7 2026-09-18 +C18535 InChIKey QDRXWCAVUNHOGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18536 SMILE CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1 C22H19ClO4S2 0 Marvin 26.1 7 2026-09-18 +C18536 InChI InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3 C22H19ClO4S2 0 Marvin 26.1 7 2026-09-18 +C18536 InChIKey VIXCLRUCUMWJFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18537 SMILE CC[NH+]=C1NC([N-]C(SC)=N1)=[NH+]C(C)C(C)C C11H22N5S 1 Marvin 26.1 7 2026-09-18 +C18537 InChI InChI=1S/C11H20N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H-,12,13,14,15,16)/q-1/p+2 C11H22N5S 1 Marvin 26.1 7 2026-09-18 +C18537 InChIKey RJELEAPHULYWPB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C18538 SMILE CCCCC[C@@H]1[C@@H](CC(=O)OCCC)CCC1=O C15H26O3 0 Marvin 26.1 7 2026-09-18 +C18538 InChI InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +C18538 InChIKey IPDFPNNPBMREIF-CHWSQXEVSA-N Marvin 26.1 7 2026-09-18 +C18539 SMILE CCC\C(=N/OCC)C1=C([O-])CC(CC(C)SCC)CC1=O C17H28NO3S -1 Marvin 26.1 7 2026-09-18 +C18539 InChI InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/p-1/b18-14+ C17H28NO3S -1 Marvin 26.1 7 2026-09-18 +C18539 InChIKey CSPPKDPQLUUTND-NBVRZTHBSA-M Marvin 26.1 7 2026-09-18 +C18540 SMILE CC\C(=N/OC\C=C\Cl)C1=C([O-])CC(CC1=O)C1CCOCC1 C17H23ClNO4 -1 Marvin 26.1 7 2026-09-18 +C18540 InChI InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/p-1/b6-3+,19-14+ C17H23ClNO4 -1 Marvin 26.1 7 2026-09-18 +C18540 InChIKey IOYNQIMAUDJVEI-BMVIKAAMSA-M Marvin 26.1 7 2026-09-18 +C18541 SMILE CCOC(=O)C1CC(=O)C(=C([O-])C2CC2)C(=O)C1 C13H15O5 -1 Marvin 26.1 7 2026-09-18 +C18541 InChI InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/p-1/b12-11- C13H15O5 -1 Marvin 26.1 7 2026-09-18 +C18541 InChIKey RVKCCVTVZORVGD-QXMHVHEDSA-M Marvin 26.1 7 2026-09-18 +C18542 SMILE CSC1=NC(NC([N-]1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5S 1 Marvin 26.1 7 2026-09-18 +C18542 InChI InChI=1S/C10H18N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5S 1 Marvin 26.1 7 2026-09-18 +C18542 InChIKey JNXRNKFNXNCUEI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C18543 SMILE NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1 C19H14ClF5N4O2 0 Marvin 26.1 7 2026-09-18 +C18543 InChI InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30) C19H14ClF5N4O2 0 Marvin 26.1 7 2026-09-18 +C18543 InChIKey AOQMRUTZEYVDIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18544 SMILE C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1 C14H20FN3OSi 0 Marvin 26.1 7 2026-09-18 +C18544 InChI InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 C14H20FN3OSi 0 Marvin 26.1 7 2026-09-18 +C18544 InChIKey YABFPHSQTSFWQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18545 SMILE Cc1nn(C)c(\C(OC(=O)C(C)(C)C)=C(/C#N)c2ccc(cc2)C(C)(C)C)c1C C24H31N3O2 0 Marvin 26.1 7 2026-09-18 +C18545 InChI InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19- C24H31N3O2 0 Marvin 26.1 7 2026-09-18 +C18545 InChIKey APJLTUBHYCOZJI-VZCXRCSSSA-N Marvin 26.1 7 2026-09-18 +C18546 SMILE [O-]c1c(I)cc(cc1I)C#N C7H2I2NO -1 Marvin 26.1 7 2026-09-18 +C18546 InChI InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2I2NO -1 Marvin 26.1 7 2026-09-18 +C18546 InChIKey NRXQIUSYPAHGNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18547 SMILE [O-]C(=[NH+]c1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl C18H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18547 InChI InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) C18H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18547 InChIKey WYEMLYFITZORAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18548 SMILE CC(C)Oc1cccc(c1)[NH+]=C(O)c1ccccc1C C17H20NO2 1 Marvin 26.1 7 2026-09-18 +C18548 InChI InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)/p+1 C17H20NO2 1 Marvin 26.1 7 2026-09-18 +C18548 InChIKey BCTQJXQXJVLSIG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18549 SMILE Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1 C19H11F5N2O2 0 Marvin 26.1 7 2026-09-18 +C18549 InChI InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) C19H11F5N2O2 0 Marvin 26.1 7 2026-09-18 +C18549 InChIKey WYEHFWKAOXOVJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18550 SMILE Cc1nnsc1C([O-])=[NH+]c1ccc(C)c(Cl)c1 C11H10ClN3OS 0 Marvin 26.1 7 2026-09-18 +C18550 InChI InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16) C11H10ClN3OS 0 Marvin 26.1 7 2026-09-18 +C18550 InChIKey VJQYLJSMBWXGDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18551 SMILE Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O C10H4Cl2FNO2 0 Marvin 26.1 7 2026-09-18 +C18551 InChI InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H C10H4Cl2FNO2 0 Marvin 26.1 7 2026-09-18 +C18551 InChIKey IPENDKRRWFURRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18552 SMILE CCS(=O)c1c(N)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F C13H9Cl2F3N4OS 0 Marvin 26.1 7 2026-09-18 +C18552 InChI InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 C13H9Cl2F3N4OS 0 Marvin 26.1 7 2026-09-18 +C18552 InChIKey FNELVJVBIYMIMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18553 SMILE CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl C21H24Cl2O4 0 Marvin 26.1 7 2026-09-18 +C18553 InChI InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 C21H24Cl2O4 0 Marvin 26.1 7 2026-09-18 +C18553 InChIKey DTDSAWVUFPGDMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18554 SMILE CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl C15H13Cl2F3N2O4 0 Marvin 26.1 7 2026-09-18 +C18554 InChI InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 C15H13Cl2F3N2O4 0 Marvin 26.1 7 2026-09-18 +C18554 InChIKey APTZNLHMIGJTEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18555 SMILE Cc1nn(C)c(OCC(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)c(C)c1Cl C22H20Cl2N2O3 0 Marvin 26.1 7 2026-09-18 +C18555 InChI InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3 C22H20Cl2N2O3 0 Marvin 26.1 7 2026-09-18 +C18555 InChIKey JDWQITFHZOBBFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18556 SMILE Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl C20H16Cl2N2O3 0 Marvin 26.1 7 2026-09-18 +C18556 InChI InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 C20H16Cl2N2O3 0 Marvin 26.1 7 2026-09-18 +C18556 InChIKey FKERUJTUOYLBKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18557 SMILE C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]1C C31H44O7 0 Marvin 26.1 7 2026-09-18 +C18557 InChI InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1 C31H44O7 0 Marvin 26.1 7 2026-09-18 +C18557 InChIKey ZLBGSRMUSVULIE-GSMJGMFJSA-N Marvin 26.1 7 2026-09-18 +C18558 SMILE CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 C22H17N3O5 0 Marvin 26.1 7 2026-09-18 +C18558 InChI InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ C22H17N3O5 0 Marvin 26.1 7 2026-09-18 +C18558 InChIKey WFDXOXNFNRHQEC-GHRIWEEISA-N Marvin 26.1 7 2026-09-18 +C18559 SMILE CO\N=C(\C(\[O-])=N\C)/c1ccccc1Oc1ccccc1 C16H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C18559 InChI InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/p-1/b18-15+ C16H15N2O3 -1 Marvin 26.1 7 2026-09-18 +C18559 InChIKey HIIRDDUVRXCDBN-OBGWFSINSA-M Marvin 26.1 7 2026-09-18 +C18560 SMILE CO\N=C(/C)\C(=N/OC)\C(\C)=N\OCc1ccccc1\C(=N/OC)\C(\[O-])=N\C C18H24N5O5 -1 Marvin 26.1 7 2026-09-18 +C18560 InChI InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/p-1/b20-12+,21-13+,22-16+,23-17+ C18H24N5O5 -1 Marvin 26.1 7 2026-09-18 +C18560 InChIKey JHIPUJPTQJYEQK-ZLHHXESBSA-M Marvin 26.1 7 2026-09-18 +C18561 SMILE CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1 C19H18ClN3O4 0 Marvin 26.1 7 2026-09-18 +C18561 InChI InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 C19H18ClN3O4 0 Marvin 26.1 7 2026-09-18 +C18561 InChIKey HZRSNVGNWUDEFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18562 SMILE CO\N=C(\C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F C20H19F3N2O4 0 Marvin 26.1 7 2026-09-18 +C18562 InChI InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ C20H19F3N2O4 0 Marvin 26.1 7 2026-09-18 +C18562 InChIKey ONCZDRURRATYFI-TVJDWZFNSA-N Marvin 26.1 7 2026-09-18 +C18563 SMILE C[NH+](C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1 C17H22NO4S4 1 Marvin 26.1 7 2026-09-18 +C18563 InChI InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22NO4S4 1 Marvin 26.1 7 2026-09-18 +C18563 InChIKey YFXPPSKYMBTNAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18564 SMILE CC(C)[NH3+].[O-]C(=O)C[NH2+]CP([O-])([O-])=O C6H16N2O5P -1 Marvin 26.1 7 2026-09-18 +C18564 InChI InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3/p-1 C6H16N2O5P -1 Marvin 26.1 7 2026-09-18 +C18564 InChIKey ZEKANFGSDXODPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18565 SMILE [NH4+].[O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H10N2O5P -1 Marvin 26.1 7 2026-09-18 +C18565 InChI InChI=1S/C3H8NO5P.H3N/c5-3(6)1-4-2-10(7,8)9;/h4H,1-2H2,(H,5,6)(H2,7,8,9);1H3/p-1 C3H10N2O5P -1 Marvin 26.1 7 2026-09-18 +C18565 InChIKey PDYXIVPKOMYDOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18566 SMILE [Ca++].OO CaH2O2 2 Marvin 26.1 7 2026-09-18 +C18566 InChI InChI=1S/Ca.H2O2/c;1-2/h;1-2H/q+2; CaH2O2 2 Marvin 26.1 7 2026-09-18 +C18566 InChIKey NAJARLGMAORUCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18567 SMILE [Tl+].[Tl+].[O-]S([O-])(=O)=O O4STl2 0 Marvin 26.1 7 2026-09-18 +C18567 InChI InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2 O4STl2 0 Marvin 26.1 7 2026-09-18 +C18567 InChIKey YTQVHRVITVLIRD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18568 SMILE CC([O-])=O.CC([O-])=O.CC([O-])=O.NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] C24H53N7O6 0 Marvin 26.1 7 2026-09-18 +C18568 InChI InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4) C24H53N7O6 0 Marvin 26.1 7 2026-09-18 +C18568 InChIKey FKWDSATZSMJRLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18569 SMILE COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1 C22H17ClF3N3O7 0 Marvin 26.1 7 2026-09-18 +C18569 InChI InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 C22H17ClF3N3O7 0 Marvin 26.1 7 2026-09-18 +C18569 InChIKey VBCVPMMZEGZULK-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +C18570 SMILE NC1=C(Cl)C(=O)N(N=C1)c1ccccc1 C10H8ClN3O 0 Marvin 26.1 7 2026-09-18 +C18570 InChI InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 C10H8ClN3O 0 Marvin 26.1 7 2026-09-18 +C18570 InChIKey WYKYKTKDBLFHCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18571 SMILE CC1=C(C(=O)N(CO1)C(C)(C)c1cc(Cl)cc(Cl)c1)c1ccccc1 C20H19Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C18571 InChI InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3 C20H19Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C18571 InChIKey FCOHEOSCARXMMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18572 SMILE [O-]C(=O)\C=C\C([O-])=O.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1 C42H50Cl2N6O8 -2 Marvin 26.1 7 2026-09-18 +C18572 InChI InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;;2-1+ C42H50Cl2N6O8 -2 Marvin 26.1 7 2026-09-18 +C18572 InChIKey IKNXXTIMVROREQ-WXXKFALUSA-L Marvin 26.1 7 2026-09-18 +C18573 SMILE CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N C13H13ClN4O2S 0 Marvin 26.1 7 2026-09-18 +C18573 InChI InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 C13H13ClN4O2S 0 Marvin 26.1 7 2026-09-18 +C18573 InChIKey YXKMMRDKEKCERS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18574 SMILE O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)c2ccccc12 C14H4N2O2S2 0 Marvin 26.1 7 2026-09-18 +C18574 InChI InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H C14H4N2O2S2 0 Marvin 26.1 7 2026-09-18 +C18574 InChIKey PYZSVQVRHDXQSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18575 SMILE c1ccc2nccnc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-18 +C18575 InChI InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H C8H6N2 0 Marvin 26.1 7 2026-09-18 +C18575 InChIKey XSCHRSMBECNVNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18576 SMILE Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl C14H8Cl2N4 0 Marvin 26.1 7 2026-09-18 +C18576 InChI InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H C14H8Cl2N4 0 Marvin 26.1 7 2026-09-18 +C18576 InChIKey UXADOQPNKNTIHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18577 SMILE C1C[n+]2ccccc2-c2cccc[n+]12 C12H12N2 2 Marvin 26.1 7 2026-09-18 +C18577 InChI InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2 C12H12N2 2 Marvin 26.1 7 2026-09-18 +C18577 InChIKey SYJFEGQWDCRVNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18578 SMILE [O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F C13H4Cl2F6N4O4 0 Marvin 26.1 7 2026-09-18 +C18578 InChI InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) C13H4Cl2F6N4O4 0 Marvin 26.1 7 2026-09-18 +C18578 InChIKey UZCGKGPEKUCDTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18579 SMILE C\C(=N\Nc1nc(C)cc(C)n1)c1ccccc1C C15H18N4 0 Marvin 26.1 7 2026-09-18 +C18579 InChI InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13- C15H18N4 0 Marvin 26.1 7 2026-09-18 +C18579 InChIKey GOWLARCWZRESHU-AQTBWJFISA-N Marvin 26.1 7 2026-09-18 +C18580 SMILE FC(F)Sc1c(NCc2ccccn2)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F C18H10Cl2F5N5S 0 Marvin 26.1 7 2026-09-18 +C18580 InChI InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 C18H10Cl2F5N5S 0 Marvin 26.1 7 2026-09-18 +C18580 InChIKey MWMQNVGAHVXSPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18581 SMILE CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12 C13H13BrFN5O4S2 0 Marvin 26.1 7 2026-09-18 +C18581 InChI InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 C13H13BrFN5O4S2 0 Marvin 26.1 7 2026-09-18 +C18581 InChIKey BREATYVWRHIPIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18582 SMILE CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O C14H21N3O4 0 Marvin 26.1 7 2026-09-18 +C18582 InChI InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 C14H21N3O4 0 Marvin 26.1 7 2026-09-18 +C18582 InChIKey SPNQRCTZKIBOAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18583 SMILE COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(Cl)cc1 C21H22ClNO4 0 Marvin 26.1 7 2026-09-18 +C18583 InChI InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ C21H22ClNO4 0 Marvin 26.1 7 2026-09-18 +C18583 InChIKey QNBTYORWCCMPQP-NBVRZTHBSA-N Marvin 26.1 7 2026-09-18 +C18584 SMILE NC1=C(Cl)C(=O)c2ccccc2C1=O C10H6ClNO2 0 Marvin 26.1 7 2026-09-18 +C18584 InChI InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2 C10H6ClNO2 0 Marvin 26.1 7 2026-09-18 +C18584 InChIKey OBLNWSCLAYSJJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18585 SMILE C[N+](C)(C)CCCl C5H13ClN 1 Marvin 26.1 7 2026-09-18 +C18585 InChI InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 C5H13ClN 1 Marvin 26.1 7 2026-09-18 +C18585 InChIKey JUZXDNPBRPUIOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18586 SMILE [Ca++].[O-]C=O.[O-]C=O C2H2CaO4 0 Marvin 26.1 7 2026-09-18 +C18586 InChI InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2 C2H2CaO4 0 Marvin 26.1 7 2026-09-18 +C18586 InChIKey CBOCVOKPQGJKKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18587 SMILE CN=C=S C2H3NS 0 Marvin 26.1 7 2026-09-18 +C18587 InChI InChI=1S/C2H3NS/c1-3-2-4/h1H3 C2H3NS 0 Marvin 26.1 7 2026-09-18 +C18587 InChIKey LGDSHSYDSCRFAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18588 SMILE [Na+].[O-]C(=O)CF C2H2FNaO2 0 Marvin 26.1 7 2026-09-18 +C18588 InChI InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1 C2H2FNaO2 0 Marvin 26.1 7 2026-09-18 +C18588 InChIKey JGFYQVQAXANWJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18589 SMILE COc1ccc(cc1NN=C([O-])OC(C)C)-c1ccccc1 C17H19N2O3 -1 Marvin 26.1 7 2026-09-18 +C18589 InChI InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/p-1 C17H19N2O3 -1 Marvin 26.1 7 2026-09-18 +C18589 InChIKey VHLKTXFWDRXILV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18590 SMILE CC1=NN=C([O-])N(C1)\N=C\c1cccnc1 C10H10N5O -1 Marvin 26.1 7 2026-09-18 +C18590 InChI InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/p-1/b12-6+ C10H10N5O -1 Marvin 26.1 7 2026-09-18 +C18590 InChIKey QHMTXANCGGJZRX-WUXMJOGZSA-M Marvin 26.1 7 2026-09-18 +C18591 SMILE CC1(OC(=O)N(Nc2ccccc2)C1=O)c1cccc(Oc2ccccc2)c1 C22H18N2O4 0 Marvin 26.1 7 2026-09-18 +C18591 InChI InChI=1S/C22H18N2O4/c1-22(16-9-8-14-19(15-16)27-18-12-6-3-7-13-18)20(25)24(21(26)28-22)23-17-10-4-2-5-11-17/h2-15,23H,1H3 C22H18N2O4 0 Marvin 26.1 7 2026-09-18 +C18591 InChIKey IUNUPHVWZMSNAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18592 SMILE CC(C)=C1OC(=O)N(C1=O)c1cc(OC2CCCC2)c(Cl)cc1F C17H17ClFNO4 0 Marvin 26.1 7 2026-09-18 +C18592 InChI InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3 C17H17ClFNO4 0 Marvin 26.1 7 2026-09-18 +C18592 InChIKey JZPKLLLUDLHCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18593 SMILE CC1(CCCCC1)C([O-])=[NH+]c1ccc(O)c(Cl)c1Cl C14H17Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C18593 InChI InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) C14H17Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C18593 InChIKey VDLGAVXLJYLFDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18594 SMILE [Na+].CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O C10H11N2NaO3S 0 Marvin 26.1 7 2026-09-18 +C18594 InChI InChI=1S/C10H12N2O3S.Na/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7H,1-2H3,(H,11,13);/q;+1/p-1 C10H11N2NaO3S 0 Marvin 26.1 7 2026-09-18 +C18594 InChIKey NCLRGQCNIDLTDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18595 SMILE CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F C20H21F3N2O5 0 Marvin 26.1 7 2026-09-18 +C18595 InChI 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2026-09-18 +C18604 InChI InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) C12H10ClN3O 0 Marvin 26.1 7 2026-09-18 +C18604 InChIKey GPXLRLUVLMHHIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18605 SMILE CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1 C20H19NO3 0 Marvin 26.1 7 2026-09-18 +C18605 InChI InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 C20H19NO3 0 Marvin 26.1 7 2026-09-18 +C18605 InChIKey NHDHVHZZCFYRSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18606 SMILE [K+].OC([O-])=O CHKO3 0 Marvin 26.1 7 2026-09-18 +C18606 InChI InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 CHKO3 0 Marvin 26.1 7 2026-09-18 +C18606 InChIKey TYJJADVDDVDEDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18607 SMILE CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1 C20H20FNO4 0 Marvin 26.1 7 2026-09-18 +C18607 InChI InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 C20H20FNO4 0 Marvin 26.1 7 2026-09-18 +C18607 InChIKey TYIYMOAHACZAMQ-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +C18608 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C18608 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C18608 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +C18609 SMILE CCSC(C)CC1CC([O-])=C(\C(CC)=N\OC\C=C\Cl)C(=O)C1 C17H25ClNO3S -1 Marvin 26.1 7 2026-09-18 +C18609 InChI InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/p-1/b7-6+,19-14+ C17H25ClNO3S -1 Marvin 26.1 7 2026-09-18 +C18609 InChIKey SILSDTWXNBZOGF-KUZBFYBWSA-M Marvin 26.1 7 2026-09-18 +C18610 SMILE [NH4+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H63NO16 -2 Marvin 26.1 7 2026-09-18 +C18610 InChI InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 C42H63NO16 -2 Marvin 26.1 7 2026-09-18 +C18610 InChIKey ILRKKHJEINIICQ-OOFFSTKBSA-L Marvin 26.1 7 2026-09-18 +C18611 SMILE Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl C8H2Cl4O2 0 Marvin 26.1 7 2026-09-18 +C18611 InChI InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 C8H2Cl4O2 0 Marvin 26.1 7 2026-09-18 +C18611 InChIKey NMWKWBPNKPGATC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18613 SMILE CN(CC#C)c1c(cnn1-c1nn2CCCCc2c1Cl)C#N C15H15ClN6 0 Marvin 26.1 7 2026-09-18 +C18613 InChI InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3 C15H15ClN6 0 Marvin 26.1 7 2026-09-18 +C18613 InChIKey IHHMUBRVTJMLQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18614 SMILE CC(C)(C)N1N=CC(SCc2ccc(cc2)C(C)(C)C)=C(Cl)C1=O C19H25ClN2OS 0 Marvin 26.1 7 2026-09-18 +C18614 InChI InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 C19H25ClN2OS 0 Marvin 26.1 7 2026-09-18 +C18614 InChIKey DWFZBUWUXWZWKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18615 SMILE [O-]C(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Cl C15H9ClF3N2O3 -1 Marvin 26.1 7 2026-09-18 +C18615 InChI InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/p-1 C15H9ClF3N2O3 -1 Marvin 26.1 7 2026-09-18 +C18615 InChIKey XAIPTRIXGHTTNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18616 SMILE CO[C@H](C([O-])=O)C(=O)S[*] C4H4O4S -1 Marvin 26.1 7 2026-09-18 +C18617 SMILE O[C@H](C([O-])=O)C(=O)S[*] C3H2O4S -1 Marvin 26.1 7 2026-09-18 +C18618 SMILE [NH3+][C@@H](C([O-])=O)C(=O)S[*] C3H4NO3S 0 Marvin 26.1 7 2026-09-18 +C18619 SMILE CN(C)c1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 +C18619 InChI InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 +C18619 InChIKey USEYFCOAPFGKLX-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +C18620 SMILE Oc1cccnc1C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +C18620 InChI InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +C18620 InChIKey BRARRAHGNDUELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18621 SMILE Oc1cc2ccccc2nc1C([O-])=O C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +C18621 InChI InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +C18621 InChIKey WHKZBVQIMVUGIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18622 SMILE [NH3+][C@@H](CCc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C18622 InChI InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C18622 InChIKey LOOZZTFGSTZNRX-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +C18623 SMILE [NH3+][C@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C18623 InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C18623 InChIKey ZGUNAGUHMKGQNY-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C18624 SMILE [O-]C(=O)c1cnc2ccccc2n1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C18624 InChI InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-18 +C18624 InChIKey UPUZGXILYFKSGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18625 SMILE [O-]C(=O)c1ccc(cc1)[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-18 +C18625 InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-18 +C18625 InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18626 SMILE COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C C15H21NO4 0 Marvin 26.1 7 2026-09-18 +C18626 InChI InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1 C15H21NO4 0 Marvin 26.1 7 2026-09-18 +C18626 InChIKey ZQEIXNIJLIKNTD-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +C18627 SMILE ClC\C=C\Cl C3H4Cl2 0 Marvin 26.1 7 2026-09-18 +C18627 InChI InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ C3H4Cl2 0 Marvin 26.1 7 2026-09-18 +C18627 InChIKey UOORRWUZONOOLO-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +C18628 SMILE CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1 C12H22N4S4 0 Marvin 26.1 7 2026-09-18 +C18628 InChI InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3 C12H22N4S4 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1 C21H18O8 0 Marvin 26.1 7 2026-09-18 +C18631 InChIKey WCKNDRCJQZCZLO-SAZGQGMLSA-N Marvin 26.1 7 2026-09-18 +C18632 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O C21H18O9 0 Marvin 26.1 7 2026-09-18 +C18632 InChI InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 C21H18O9 0 Marvin 26.1 7 2026-09-18 +C18632 InChIKey ZBSRQGXAWDQXFX-VQDICGIKSA-N Marvin 26.1 7 2026-09-18 +C18633 SMILE CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH+](C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC C39H50NO16 1 Marvin 26.1 7 2026-09-18 +C18633 InChI InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/p+1/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1 C39H50NO16 1 Marvin 26.1 7 2026-09-18 +C18633 InChIKey KGTDRFCXGRULNK-JYOBTZKQSA-O Marvin 26.1 7 2026-09-18 +C18634 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C30H36NO10 1 Marvin 26.1 7 2026-09-18 +C18634 InChI InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/p+1/t13-,17-,19-,20-,24-,25+,30+/m0/s1 C30H36NO10 1 Marvin 26.1 7 2026-09-18 +C18634 InChIKey LJZPVWKMAYDYAS-QKKPTTNWSA-O Marvin 26.1 7 2026-09-18 +C18635 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C36H46NO13 1 Marvin 26.1 7 2026-09-18 +C18635 InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/p+1/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C36H46NO13 1 Marvin 26.1 7 2026-09-18 +C18635 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-O Marvin 26.1 7 2026-09-18 +C18636 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C18636 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +C18636 InChIKey GLUZBIYLBPDBPE-QUTCXQLSSA-K Marvin 26.1 7 2026-09-18 +C18637 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO15 1 Marvin 26.1 7 2026-09-18 +C18637 InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H56NO15 1 Marvin 26.1 7 2026-09-18 +C18637 InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O Marvin 26.1 7 2026-09-18 +C18638 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H54NO15 1 Marvin 26.1 7 2026-09-18 +C18638 InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H54NO15 1 Marvin 26.1 7 2026-09-18 +C18638 InChIKey USZYSDMBJDPRIF-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 +C18639 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-18 +C18639 InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-18 +C18639 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 +C18640 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C30H36NO11 1 Marvin 26.1 7 2026-09-18 +C18640 InChI InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/p+1/t12-,14-,16-,17-,23-,24+,30+/m0/s1 C30H36NO11 1 Marvin 26.1 7 2026-09-18 +C18640 InChIKey CVACSAHKWDLUII-DTNVTZSYSA-O Marvin 26.1 7 2026-09-18 +C18641 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C29H33NO11 0 Marvin 26.1 7 2026-09-18 +C18641 InChI InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C29H33NO11 0 Marvin 26.1 7 2026-09-18 +C18641 InChIKey SDXUZQDREOXYJX-FUXNZPHBSA-N Marvin 26.1 7 2026-09-18 +C18642 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1O C28H34NO10 1 Marvin 26.1 7 2026-09-18 +C18642 InChI InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/p+1/t11-,13-,15-,16-,22+,27+,28+/m0/s1 C28H34NO10 1 Marvin 26.1 7 2026-09-18 +C18642 InChIKey HINUXGZHCXYZMB-DJNFHWKQSA-O Marvin 26.1 7 2026-09-18 +C18643 SMILE C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C18643 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C18643 InChIKey XPIWJCQKSXFPJI-WYVHVMBXSA-L Marvin 26.1 7 2026-09-18 +C18644 SMILE CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O C12H16N3O3PS2 0 Marvin 26.1 7 2026-09-18 +C18644 InChI InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 C12H16N3O3PS2 0 Marvin 26.1 7 2026-09-18 +C18644 InChIKey RQVGAIADHNPSME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18645 SMILE CSC(C)C(\C)=N\OC([O-])=NC C7H13N2O2S -1 Marvin 26.1 7 2026-09-18 +C18645 InChI 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Marvin 26.1 7 2026-09-18 +C18700 SMILE CC[NH+]=C1NC([N-]C(SC)=N1)=[NH+]C(C)C C9H18N5S 1 Marvin 26.1 7 2026-09-18 +C18700 InChI InChI=1S/C9H16N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H-,10,11,12,13,14)/q-1/p+2 C9H18N5S 1 Marvin 26.1 7 2026-09-18 +C18700 InChIKey DYVTYEUPRJNVQU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C18701 SMILE Clc1ccc(c(Cl)c1)C1(Cn2cncn2)OCCO1 C12H11Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C18701 InChI InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 C12H11Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +C18701 InChIKey AKNQMEBLVAMSNZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18702 SMILE COP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12 C9H10ClN2O5PS 0 Marvin 26.1 7 2026-09-18 +C18702 InChI InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 C9H10ClN2O5PS 0 Marvin 26.1 7 2026-09-18 +C18702 InChIKey VNKBTWQZTQIWDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18703 SMILE 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26.1 7 2026-09-18 +C18710 InChIKey UAMBJRMXUKZHCK-PRUFDSPOSA-M Marvin 26.1 7 2026-09-18 +C18711 SMILE CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)C(C)=O C52H74O24 0 Marvin 26.1 7 2026-09-18 +C18711 InChI InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 C52H74O24 0 Marvin 26.1 7 2026-09-18 +C18711 InChIKey GXBYLUZTDNFHPE-HBTOKZPTSA-N Marvin 26.1 7 2026-09-18 +C18712 SMILE O.O.[Cu++] CuH4O2 2 Marvin 26.1 7 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InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 C9H22O4P2S4 0 Marvin 26.1 7 2026-09-18 +C18725 InChIKey RIZMRRKBZQXFOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18726 SMILE CC(C[NH+]1CCCCC1)Cc1ccc(cc1)C(C)(C)C C19H32N 1 Marvin 26.1 7 2026-09-18 +C18726 InChI InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1 C19H32N 1 Marvin 26.1 7 2026-09-18 +C18726 InChIKey MGNFYQILYYYUBS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18727 SMILE CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1 C20H22N2O 0 Marvin 26.1 7 2026-09-18 +C18727 InChI InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 C20H22N2O 0 Marvin 26.1 7 2026-09-18 +C18727 InChIKey DMYHGDXADUDKCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18728 SMILE [SnH3+].CC([O-])=O.[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 C20H18O2Sn 0 Marvin 26.1 7 2026-09-18 +C18728 InChI InChI=1S/3C6H5.C2H4O2.Sn.3H/c3*1-2-4-6-5-3-1;1-2(3)4;;;;/h3*1-5H;1H3,(H,3,4);;;;/q;;;;+1;;;/p-1 C20H18O2Sn 0 Marvin 26.1 7 2026-09-18 +C18728 InChIKey MIGKYGYAZOKFKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18729 SMILE O.[SnH3+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 C18H17OSn 1 Marvin 26.1 7 2026-09-18 +C18729 InChI InChI=1S/3C6H5.H2O.Sn.3H/c3*1-2-4-6-5-3-1;;;;;/h3*1-5H;1H2;;;;/q;;;;+1;;; C18H17OSn 1 Marvin 26.1 7 2026-09-18 +C18729 InChIKey NEMWKJDHCBHVMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18730 SMILE CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C12H13ClF3N3O4 0 Marvin 26.1 7 2026-09-18 +C18730 InChI InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3 C12H13ClF3N3O4 0 Marvin 26.1 7 2026-09-18 +C18730 InChIKey MNFMIVVPXOGUMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18731 SMILE CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1 C14H13F4N3O2S 0 Marvin 26.1 7 2026-09-18 +C18731 InChI InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 C14H13F4N3O2S 0 Marvin 26.1 7 2026-09-18 +C18731 InChIKey IANUJLZYFUDJIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18732 SMILE [O-]C(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C16H8ClF3NO7 -1 Marvin 26.1 7 2026-09-18 +C18732 InChI InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)/p-1 C16H8ClF3NO7 -1 Marvin 26.1 7 2026-09-18 +C18732 InChIKey DHAHEVIQIYRFRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18733 SMILE C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 C16H15F2N3Si 0 Marvin 26.1 7 2026-09-18 +C18733 InChI InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 C16H15F2N3Si 0 Marvin 26.1 7 2026-09-18 +C18733 InChIKey FQKUGOMFVDPBIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18734 SMILE OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F C16H13F2N3O 0 Marvin 26.1 7 2026-09-18 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InChIKey QBEXFUOWUYCXNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18741 SMILE CCSC(=O)COc1ccc(Cl)cc1C C11H13ClO2S 0 Marvin 26.1 7 2026-09-18 +C18741 InChI InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3 C11H13ClO2S 0 Marvin 26.1 7 2026-09-18 +C18741 InChIKey AZFKQCNGMSSWDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18742 SMILE CC(Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C18742 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C18742 InChIKey WNTGYJSOUMFZEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18743 SMILE CC([O-])=[NH+]c1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C C11H12F3N2O3S -1 Marvin 26.1 7 2026-09-18 +C18743 InChI InChI=1S/C11H12F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5H,1-3H3,(H,15,17)/q-1 C11H12F3N2O3S -1 Marvin 26.1 7 2026-09-18 +C18743 InChIKey RXHRQEINDBBYKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18744 SMILE CC1OC(C)OC(C)OC(C)O1 C8H16O4 0 Marvin 26.1 7 2026-09-18 +C18744 InChI InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3 C8H16O4 0 Marvin 26.1 7 2026-09-18 +C18744 InChIKey GKKDCARASOJPNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18745 SMILE COC(=O)C(\C)=C\OP(=S)(OC)OC C7H13O5PS 0 Marvin 26.1 7 2026-09-18 +C18745 InChI InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+ C7H13O5PS 0 Marvin 26.1 7 2026-09-18 +C18745 InChIKey NTAHCMPOMKHKEU-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +C18746 SMILE CN=C([O-])Sc1ccc(OS(C)(=O)=O)cc1 C9H10NO4S2 -1 Marvin 26.1 7 2026-09-18 +C18746 InChI InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)/p-1 C9H10NO4S2 -1 Marvin 26.1 7 2026-09-18 +C18746 InChIKey IXJOSTZEBSTPAG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18747 SMILE CN=C([O-])Oc1cccc(C)c1 C9H10NO2 -1 Marvin 26.1 7 2026-09-18 +C18747 InChI InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/p-1 C9H10NO2 -1 Marvin 26.1 7 2026-09-18 +C18747 InChIKey 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InChI InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3 C22H21ClN2O5 0 Marvin 26.1 7 2026-09-18 +C18764 InChIKey BBKDWPHJZANJGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18765 SMILE [Na+].O=[Cl-](=O)=O ClNaO3 0 Marvin 26.1 7 2026-09-18 +C18765 InChI InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 ClNaO3 0 Marvin 26.1 7 2026-09-18 +C18765 InChIKey YZHUMGUJCQRKBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18766 SMILE CC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F C10H5F17NO2S -1 Marvin 26.1 7 2026-09-18 +C18766 InChI InChI=1S/C10H5F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h2H2,1H3/q-1 C10H5F17NO2S -1 Marvin 26.1 7 2026-09-18 +C18766 InChIKey GZYUVBCGSYCWQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18767 SMILE [O-]C(=O)c1c(Cl)ccc(Cl)c1Cl C7H2Cl3O2 -1 Marvin 26.1 7 2026-09-18 +C18767 InChI 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COc1cc(Cl)nc(N=C([O-])NS(=O)(=O)c2ccccc2C([O-])=O)n1 C13H9ClN4O6S -2 Marvin 26.1 7 2026-09-18 +C18777 InChI InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)/p-2 C13H9ClN4O6S -2 Marvin 26.1 7 2026-09-18 +C18777 InChIKey RIUXZHMCCFLRBI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18778 SMILE C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 C25H24O9 0 Marvin 26.1 7 2026-09-18 +C18778 InChI InChI=1S/C25H24O9/c1-9-5-11-7-14(28)20-22(18(11)13(27)6-9)25(32)19-12(26)3-4-16(21(19)24(20)31)34-17-8-15(29)23(30)10(2)33-17/h3-6,10,14-15,17,23,26-30H,7-8H2,1-2H3/t10-,14-,15-,17+,23-/m1/s1 C25H24O9 0 Marvin 26.1 7 2026-09-18 +C18778 InChIKey KFUXKXHMNCBEOS-XNZPQWAXSA-N Marvin 26.1 7 2026-09-18 +C18779 SMILE [O-]C(=O)c1nc(Cl)ccc1Cl C6H2Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C18779 InChI InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/p-1 C6H2Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C18779 InChIKey HUBANNPOLNYSAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18780 SMILE CCSC(=O)N(CC)C1CCCCC1 C11H21NOS 0 Marvin 26.1 7 2026-09-18 +C18780 InChI InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 C11H21NOS 0 Marvin 26.1 7 2026-09-18 +C18780 InChIKey DFCAFRGABIXSDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18781 SMILE CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1[NH+]=C([S-])NC(C)(C)C C23H32N2OS 0 Marvin 26.1 7 2026-09-18 +C18781 InChI InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) C23H32N2OS 0 Marvin 26.1 7 2026-09-18 +C18781 InChIKey WOWBFOBYOAGEEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18782 SMILE ClC(Cl)C(=O)N(CC=C)CC=C C8H11Cl2NO 0 Marvin 26.1 7 2026-09-18 +C18782 InChI InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2 C8H11Cl2NO 0 Marvin 26.1 7 2026-09-18 +C18782 InChIKey YRMLFORXOOIJDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18783 SMILE CN(C)C([O-])=[NH+]c1ccc(N2N=C(OC2=O)C(C)(C)C)c(Cl)c1 C15H19ClN4O3 0 Marvin 26.1 7 2026-09-18 +C18783 InChI InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) C15H19ClN4O3 0 Marvin 26.1 7 2026-09-18 +C18783 InChIKey DHWRNDJOGMTCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18784 SMILE CCCCc1c(C)nc(nc1O)N(C)C C11H19N3O 0 Marvin 26.1 7 2026-09-18 +C18784 InChI InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) C11H19N3O 0 Marvin 26.1 7 2026-09-18 +C18784 InChIKey CJHXCRMKMMBYJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18785 SMILE CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C11H13F3N4O4 0 Marvin 26.1 7 2026-09-18 +C18785 InChI InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3 C11H13F3N4O4 0 Marvin 26.1 7 2026-09-18 +C18785 InChIKey OFDYMSKSGFSLLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18786 SMILE CC1C[NH+](CC(C)O1)C1CCCCCCCCCCC1 C18H36NO 1 Marvin 26.1 7 2026-09-18 +C18786 InChI InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3/p+1 C18H36NO 1 Marvin 26.1 7 2026-09-18 +C18786 InChIKey JMXKCYUTURMERF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18787 SMILE CC(C[NH+]1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C C20H34NO 1 Marvin 26.1 7 2026-09-18 +C18787 InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/t15?,16-,17+ C20H34NO 1 Marvin 26.1 7 2026-09-18 +C18787 InChIKey RYAUSSKQMZRMAI-ALOPSCKCSA-O Marvin 26.1 7 2026-09-18 +C18788 SMILE C[C@@H](N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C([O-])=O C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 +C18788 InChI InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1 C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 +C18788 InChIKey YQVMVCCFZCMYQB-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +C18789 SMILE CCOP([O-])(=O)C([O-])=N C3H6NO4P -2 Marvin 26.1 7 2026-09-18 +C18789 InChI InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)/p-2 C3H6NO4P -2 Marvin 26.1 7 2026-09-18 +C18789 InChIKey UCHDFLNGIZUADY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18790 SMILE CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 +C18790 InChI InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 +C18790 InChIKey INISTDXBRIBGOC-XMMISQBUSA-N Marvin 26.1 7 2026-09-18 +C18791 SMILE CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 C18H19ClN2O2 0 Marvin 26.1 7 2026-09-18 +C18791 InChI InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) C18H19ClN2O2 0 Marvin 26.1 7 2026-09-18 +C18791 InChIKey CNKHSLKYRMDDNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18792 SMILE CN(C([O-])=[NH+]C(C)(C)c1ccccc1)c1ccccc1 C17H20N2O 0 Marvin 26.1 7 2026-09-18 +C18792 InChI InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20) C17H20N2O 0 Marvin 26.1 7 2026-09-18 +C18792 InChIKey FMINYZXVCTYSNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18793 SMILE CON(C)C(=O)Nc1ccc(Br)cc1 C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 +C18793 InChI InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 +C18793 InChIKey WLFDQEVORAMCIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18794 SMILE CON(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C18794 InChI InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C18794 InChIKey LKJPSUCKSLORMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18795 SMILE CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O C17H25NO2 0 Marvin 26.1 7 2026-09-18 +C18795 InChI InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3 C17H25NO2 0 Marvin 26.1 7 2026-09-18 +C18795 InChIKey WLLGXSLBOPFWQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18796 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 +C18796 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 +C18796 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +C18797 SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 +C18798 SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=NC(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 +C18798 InChI InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H9,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19?,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 +C18798 InChIKey CDZYMIMBOQKLDJ-JBUMLGOFSA-J Marvin 26.1 7 2026-09-18 +C18799 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 +C18799 InChI InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H9,37,39,40,41,42,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 +C18799 InChIKey PQADQNOTYWOPEF-XVKAKHOPSA-J Marvin 26.1 7 2026-09-18 +C18800 SMILE Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl C14H16ClNO3 0 Marvin 26.1 7 2026-09-18 +C18800 InChI InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 C14H16ClNO3 0 Marvin 26.1 7 2026-09-18 +C18800 InChIKey OWDLFBLNMPCXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18801 SMILE CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl C13H15Cl2N3 0 Marvin 26.1 7 2026-09-18 +C18801 InChI InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 C13H15Cl2N3 0 Marvin 26.1 7 2026-09-18 +C18801 InChIKey WKBPZYKAUNRMKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18802 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2O C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 +C18802 InChI InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H9,36,38,39,41,42,45,46,47,48,52,53,54,55,56,57)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 +C18802 InChIKey MRUDMAUFRHOMKJ-HXBMNFMZSA-J Marvin 26.1 7 2026-09-18 +C18803 SMILE CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1 C19H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C18803 InChI InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 C19H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 +C18803 InChIKey JTZCTMAVMHRNTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18804 SMILE CO\N=C(\Cc1cccnc1)c1ccc(Cl)cc1Cl C14H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18804 InChI InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14- C14H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18804 InChIKey CKPCAYZTYMHQEX-JXAWBTAJSA-N Marvin 26.1 7 2026-09-18 +C18805 SMILE [Na+].COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1 C13H10ClN2NaO4S 0 Marvin 26.1 7 2026-09-18 +C18805 InChI InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1 C13H10ClN2NaO4S 0 Marvin 26.1 7 2026-09-18 +C18805 InChIKey CNILNQMBAHKMFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18806 SMILE [O-]C(=O)c1c(Cl)ccc2cc(Cl)cnc12 C10H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C18806 InChI InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1 C10H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C18806 InChIKey FFSSWMQPCJRCRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18807 SMILE CCOC(=O)OC1=C(C([O-])=N[C@@]11CC[C@@H](CC1)OC)c1cc(C)ccc1C C21H26NO5 -1 Marvin 26.1 7 2026-09-18 +C18807 InChI InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/p-1/t15-,21+ C21H26NO5 -1 Marvin 26.1 7 2026-09-18 +C18807 InChIKey CLSVJBIHYWPGQY-GGYDESQDSA-M Marvin 26.1 7 2026-09-18 +C18808 SMILE [Na+].[O-]C(=O)C(Cl)(Cl)Cl C2Cl3NaO2 0 Marvin 26.1 7 2026-09-18 +C18808 InChI InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1 C2Cl3NaO2 0 Marvin 26.1 7 2026-09-18 +C18808 InChIKey SAQSTQBVENFSKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18809 SMILE COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 C16H20O6P2S3 0 Marvin 26.1 7 2026-09-18 +C18809 InChI InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3 C16H20O6P2S3 0 Marvin 26.1 7 2026-09-18 +C18809 InChIKey WWJZWCUNLNYYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18810 SMILE CCN=C1[N-]C(NC(C)(C)C)=[NH+]C(Cl)=N1 C9H16ClN5 0 Marvin 26.1 7 2026-09-18 +C18810 InChI InChI=1S/C9H15ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H-,11,12,13,14,15)/q-1/p+1 C9H16ClN5 0 Marvin 26.1 7 2026-09-18 +C18810 InChIKey BNFYOTNDSQIDAQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18811 SMILE CCN=C1N=C([N-]C(NC(C)(C)C)=[NH+]1)SC C10H19N5S 0 Marvin 26.1 7 2026-09-18 +C18811 InChI InChI=1S/C10H18N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H-,11,12,13,14,15)/q-1/p+1 C10H19N5S 0 Marvin 26.1 7 2026-09-18 +C18811 InChIKey KNGGFYWDJZXXQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18812 SMILE [O-]C(Nc1cnns1)=[NH+]c1ccccc1 C9H8N4OS 0 Marvin 26.1 7 2026-09-18 +C18812 InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C9H8N4OS 0 Marvin 26.1 7 2026-09-18 +C18812 InChIKey HFCYZXMHUIHAQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18813 SMILE CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl C10H16Cl3NOS 0 Marvin 26.1 7 2026-09-18 +C18813 InChI InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 C10H16Cl3NOS 0 Marvin 26.1 7 2026-09-18 +C18813 InChIKey MWBPRDONLNQCFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18814 SMILE CCN=C1[N-]C(=[NH+]C(Cl)=N1)N(CC)CC C9H16ClN5 0 Marvin 26.1 7 2026-09-18 +C18814 InChI InChI=1S/C9H15ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3/q-1/p+1 C9H16ClN5 0 Marvin 26.1 7 2026-09-18 +C18814 InChIKey IUKVCQQAOFLVCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18815 SMILE CC1(C)CC\C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H20ClN3O 0 Marvin 26.1 7 2026-09-18 +C18815 InChI InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9- 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InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 C15H16F5NO2S2 0 Marvin 26.1 7 2026-09-18 +C18826 InChIKey YUBJPYNSGLJZPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18827 SMILE CCN(CC(C)=C)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C13H14F3N3O4 0 Marvin 26.1 7 2026-09-18 +C18827 InChI InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 C13H14F3N3O4 0 Marvin 26.1 7 2026-09-18 +C18827 InChIKey PTFJIKYUEPWBMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18828 SMILE CCCCC1=C(C)NC(N=C1[O-])=[NH+]CC C11H19N3O 0 Marvin 26.1 7 2026-09-18 +C18828 InChI InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) C11H19N3O 0 Marvin 26.1 7 2026-09-18 +C18828 InChIKey BBXXLROWFHWFQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18829 SMILE CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C C13H18O5S 0 Marvin 26.1 7 2026-09-18 +C18829 InChI InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 C13H18O5S 0 Marvin 26.1 7 2026-09-18 +C18829 InChIKey IRCMYGHHKLLGHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18830 SMILE CCCCN(CCC(=O)OCC)C(C)=O C11H21NO3 0 Marvin 26.1 7 2026-09-18 +C18830 InChI InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 C11H21NO3 0 Marvin 26.1 7 2026-09-18 +C18830 InChIKey VZRKEAFHFMSHCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18831 SMILE CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl C12H8Cl5N3O2 0 Marvin 26.1 7 2026-09-18 +C18831 InChI InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3 C12H8Cl5N3O2 0 Marvin 26.1 7 2026-09-18 +C18831 InChIKey GMBRUAIJEFRHFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18832 SMILE Clc1cc(Cl)nc(n1)-c1ccccc1 C10H6Cl2N2 0 Marvin 26.1 7 2026-09-18 +C18832 InChI InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H C10H6Cl2N2 0 Marvin 26.1 7 2026-09-18 +C18832 InChIKey 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CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@H]1OC C46H80N2O15 2 Marvin 26.1 7 2026-09-18 +C18844 InChI InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/p+2/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1 C46H80N2O15 2 Marvin 26.1 7 2026-09-18 +C18844 InChIKey HSZLKTCKAYXVBX-LYIMTGTFSA-P Marvin 26.1 7 2026-09-18 +C18845 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO12 1 Marvin 26.1 7 2026-09-18 +C18845 InChI InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/p+1/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO12 1 Marvin 26.1 7 2026-09-18 +C18845 InChIKey QABCJBNUVVMWAL-QBPANRIESA-O Marvin 26.1 7 2026-09-18 +C18846 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO11 1 Marvin 26.1 7 2026-09-18 +C18846 InChI InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO11 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H30O5/c1-12-8-6-7-9-17(21)13(2)10-14(3)20(24)15(4)18(22)11-19(23)25-16(12)5/h6-9,12-16,20,24H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13+,14-,15-,16+,20-/m0/s1 C20H30O5 0 Marvin 26.1 7 2026-09-18 +C18848 InChIKey LCZVAZIKJSPLAY-GLVZILGKSA-N Marvin 26.1 7 2026-09-18 +C18849 SMILE CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C16H12ClF4N3O4 0 Marvin 26.1 7 2026-09-18 +C18849 InChI InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 C16H12ClF4N3O4 0 Marvin 26.1 7 2026-09-18 +C18849 InChIKey PWNAWOCHVWERAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18850 SMILE COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F C12H8F3N5O3S 0 Marvin 26.1 7 2026-09-18 +C18850 InChI InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 C12H8F3N5O3S 0 Marvin 26.1 7 2026-09-18 +C18850 InChIKey QZXATCCPQKOEIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18851 SMILE [Na+].COC1=NN(C([O-])=NS(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C C12H10F3N4NaO6S 0 Marvin 26.1 7 2026-09-18 +C18851 InChI InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1 C12H10F3N4NaO6S 0 Marvin 26.1 7 2026-09-18 +C18851 InChIKey UOUXAYAIONPXDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18852 SMILE Cc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F C12H9F2N5O2S 0 Marvin 26.1 7 2026-09-18 +C18852 InChI InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 C12H9F2N5O2S 0 Marvin 26.1 7 2026-09-18 +C18852 InChIKey RXCPQSJAVKGONC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18853 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 +C18853 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 +C18853 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18854 SMILE [O-]C(=O)C(F)(F)C(F)F C3HF4O2 -1 Marvin 26.1 7 2026-09-18 +C18854 InChI InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)/p-1 C3HF4O2 -1 Marvin 26.1 7 2026-09-18 +C18854 InChIKey PXRROZVNOOEPPZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18855 SMILE [Na].COC(=O)c1ccc(nc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1)C(F)(F)F C15H13F3N5NaO7S -1 Marvin 26.1 7 2026-09-18 +C18855 InChI InChI=1S/C15H14F3N5O7S.Na.H/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;;/h4-6H,1-3H3,(H2,20,21,22,23,25);;/p-1 C15H13F3N5NaO7S -1 Marvin 26.1 7 2026-09-18 +C18855 InChIKey NCHPMVGTNJBUGS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18856 SMILE OC1(C([O-])=O)c2ccccc2-c2ccccc12 C14H9O3 -1 Marvin 26.1 7 2026-09-18 +C18856 InChI InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)/p-1 C14H9O3 -1 Marvin 26.1 7 2026-09-18 +C18856 InChIKey GXAMYUGOODKVRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18857 SMILE CN1C=C(C(=O)C(=C1)c1cccc(c1)C(F)(F)F)c1ccccc1 C19H14F3NO 0 Marvin 26.1 7 2026-09-18 +C18857 InChI InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 C19H14F3NO 0 Marvin 26.1 7 2026-09-18 +C18857 InChIKey YWBVHLJPRPCRSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18858 SMILE Nc1c(Cl)c(F)nc(OCC([O-])=O)c1Cl C7H4Cl2FN2O3 -1 Marvin 26.1 7 2026-09-18 +C18858 InChI InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)/p-1 C7H4Cl2FN2O3 -1 Marvin 26.1 7 2026-09-18 +C18858 InChIKey MEFQWPUMEMWTJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18859 SMILE [O-]C(=O)CSc1cc(\N=C2/SC(=O)N3CCCCN23)c(F)cc1Cl C14H12ClFN3O3S2 -1 Marvin 26.1 7 2026-09-18 +C18859 InChI InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)/p-1/b17-13- C14H12ClFN3O3S2 -1 Marvin 26.1 7 2026-09-18 +C18859 InChIKey XWROTTLWMHCFEC-LGMDPLHJSA-M Marvin 26.1 7 2026-09-18 +C18860 SMILE ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O C9H4Cl3NO2S 0 Marvin 26.1 7 2026-09-18 +C18860 InChI InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H C9H4Cl3NO2S 0 Marvin 26.1 7 2026-09-18 +C18860 InChIKey HKIOYBQGHSTUDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18861 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1 C16H7Cl2F6N2O3 -1 Marvin 26.1 7 2026-09-18 +C18861 InChI InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)/p-1 C16H7Cl2F6N2O3 -1 Marvin 26.1 7 2026-09-18 +C18861 InChIKey RGNPBRKPHBKNKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18862 SMILE CCOC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)C C17H30O2 0 Marvin 26.1 7 2026-09-18 +C18862 InChI InChI=1S/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8+,16-13+ C17H30O2 0 Marvin 26.1 7 2026-09-18 +C18862 InChIKey FYQGBXGJFWXIPP-UEVLXMDPSA-N Marvin 26.1 7 2026-09-18 +C18863 SMILE CCCCCCCCSCCO C10H22OS 0 Marvin 26.1 7 2026-09-18 +C18863 InChI InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3 C10H22OS 0 Marvin 26.1 7 2026-09-18 +C18863 InChIKey KXPXKNBDCUOENF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18864 SMILE CC(C)C1(C)NC(=NC1=O)c1ncccc1C([O-])=O C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 +C18864 InChI InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1 C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 +C18864 InChIKey CLQMBPJKHLGMQK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18865 SMILE CCc1cnc(C2=NC(=O)C(C)(N2)C(C)C)c(c1)C([O-])=O C15H18N3O3 -1 Marvin 26.1 7 2026-09-18 +C18865 InChI InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/p-1 C15H18N3O3 -1 Marvin 26.1 7 2026-09-18 +C18865 InChIKey XVOKUMIPKHGGTN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18866 SMILE CC(C)OC([O-])=N[C@@H](C(C)C)C([O-])=NC(C)c1ccc(C)cc1 C18H26N2O3 -2 Marvin 26.1 7 2026-09-18 +C18866 InChI InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/p-2/t14?,16-/m0/s1 C18H26N2O3 -2 Marvin 26.1 7 2026-09-18 +C18866 InChIKey NWUWYYSKZYIQAE-WMCAAGNKSA-L Marvin 26.1 7 2026-09-18 +C18867 SMILE COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl C14H13Cl2N5O4S 0 Marvin 26.1 7 2026-09-18 +C18867 InChI InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 C14H13Cl2N5O4S 0 Marvin 26.1 7 2026-09-18 +C18867 InChIKey VGHPMIFEKOFHHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18868 SMILE CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 C17H21NO2 0 Marvin 26.1 7 2026-09-18 +C18868 InChI InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 C17H21NO2 0 Marvin 26.1 7 2026-09-18 +C18868 InChIKey WXZVAROIGSFCFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18869 SMILE [O-]C(=O)c1ccccc1C([O-])=[NH+]c1cccc2ccccc12 C18H12NO3 -1 Marvin 26.1 7 2026-09-18 +C18869 InChI InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1 C18H12NO3 -1 Marvin 26.1 7 2026-09-18 +C18869 InChIKey JXTHEWSKYLZVJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18870 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 +C18870 InChI InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 +C18870 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +C18871 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 +C18871 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 +C18871 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +C18872 SMILE C[Se+](C)C C3H9Se 1 Marvin 26.1 7 2026-09-18 +C18872 InChI InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 C3H9Se 1 Marvin 26.1 7 2026-09-18 +C18872 InChIKey BWJVPBNHAHLFAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18873 SMILE CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C C14H17NO6 0 Marvin 26.1 7 2026-09-18 +C18873 InChI InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 C14H17NO6 0 Marvin 26.1 7 2026-09-18 +C18873 InChIKey VJAWBEFMCIINFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18874 SMILE CNC1=C(Cl)C(=O)N(N=C1)c1cccc(c1)C(F)(F)F C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-18 +C18874 InChI InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-18 +C18874 InChIKey NVGOPFQZYCNLDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18875 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 C17H8ClF8N2O4 -1 Marvin 26.1 7 2026-09-18 +C18875 InChI InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/p-1 C17H8ClF8N2O4 -1 Marvin 26.1 7 2026-09-18 +C18875 InChIKey NJPPVKZQTLUDBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18876 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F C17H6Cl2F9N2O3 -1 Marvin 26.1 7 2026-09-18 +C18876 InChI InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/p-1 C17H6Cl2F9N2O3 -1 Marvin 26.1 7 2026-09-18 +C18876 InChIKey YTYGAJLZOJPJGH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18877 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O C12H18N4O6S 0 Marvin 26.1 7 2026-09-18 +C18877 InChI InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) C12H18N4O6S 0 Marvin 26.1 7 2026-09-18 +C18877 InChIKey UNAHYJYOSSSJHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18878 SMILE N#C\C(=N\OCC1OCCO1)c1ccccc1 C12H12N2O3 0 Marvin 26.1 7 2026-09-18 +C18878 InChI InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11- C12H12N2O3 0 Marvin 26.1 7 2026-09-18 +C18878 InChIKey WFVUIONFJOAYPK-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 +C18879 SMILE [Cu++].Oc1cccc2cccnc12.Oc1cccc2cccnc12 C18H14CuN2O2 2 Marvin 26.1 7 2026-09-18 +C18879 InChI InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2 C18H14CuN2O2 2 Marvin 26.1 7 2026-09-18 +C18879 InChIKey YXLXNENXOJSQEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18880 SMILE CCCCOCCOCCOCc1cc2OCOc2cc1CCC C19H30O5 0 Marvin 26.1 7 2026-09-18 +C18880 InChI InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 C19H30O5 0 Marvin 26.1 7 2026-09-18 +C18880 InChIKey FIPWRIJSWJWJAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18881 SMILE CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C15H11ClF3NO4 0 Marvin 26.1 7 2026-09-18 +C18881 InChI InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 C15H11ClF3NO4 0 Marvin 26.1 7 2026-09-18 +C18881 InChIKey OQMBBFQZGJFLBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18882 SMILE CCCC(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C13H18ClNO 0 Marvin 26.1 7 2026-09-18 +C18882 InChI InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16) C13H18ClNO 0 Marvin 26.1 7 2026-09-18 +C18882 InChIKey WGVWLKXZBUVUAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18883 SMILE [O-]C(NS(=O)(=O)c1ccccc1C([O-])=O)=Nc1nc(OC(F)F)cc(OC(F)F)n1 C14H8F4N4O7S -2 Marvin 26.1 7 2026-09-18 +C18883 InChI InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)/p-2 C14H8F4N4O7S -2 Marvin 26.1 7 2026-09-18 +C18883 InChIKey GPGLBXMQFQQXDV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18884 SMILE CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C13H17F3N4O4 0 Marvin 26.1 7 2026-09-18 +C18884 InChI InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 C13H17F3N4O4 0 Marvin 26.1 7 2026-09-18 +C18884 InChIKey RSVPPPHXAASNOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18885 SMILE CCCOC([O-])=NCCC[NH+](C)C C9H20N2O2 0 Marvin 26.1 7 2026-09-18 +C18885 InChI InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) C9H20N2O2 0 Marvin 26.1 7 2026-09-18 +C18885 InChIKey WZZLDXDUQPOXNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18886 SMILE C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C C22H22ClN3O5 0 Marvin 26.1 7 2026-09-18 +C18886 InChI InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 C22H22ClN3O5 0 Marvin 26.1 7 2026-09-18 +C18886 InChIKey FROBCXTULYFHEJ-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +C18887 SMILE CC(C)OC([O-])=[NH+]c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +C18887 InChI InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 +C18887 InChIKey VXPLXMJHHKHSOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18888 SMILE OC(CN1NC=NC1=S)(Cc1ccccc1Cl)C1(Cl)CC1 C14H15Cl2N3OS 0 Marvin 26.1 7 2026-09-18 +C18888 InChI InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) C14H15Cl2N3OS 0 Marvin 26.1 7 2026-09-18 +C18888 InChIKey MNHVNIJQQRJYDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18889 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(cnn2C)C([O-])=O)n1 C12H12N6O7S -2 Marvin 26.1 7 2026-09-18 +C18889 InChI InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)/p-2 C12H12N6O7S -2 Marvin 26.1 7 2026-09-18 +C18889 InChIKey VXMNDQDDWDDKOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18890 SMILE CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C([O-])=O C16H16N3O6 -1 Marvin 26.1 7 2026-09-18 +C18890 InChI InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)/p-1/b19-9+ C16H16N3O6 -1 Marvin 26.1 7 2026-09-18 +C18890 InChIKey DEIKMOQTJBGGAX-DJKKODMXSA-M Marvin 26.1 7 2026-09-18 +C18891 SMILE Cc1cnc2c(C([O-])=O)c(Cl)ccc2c1 C11H7ClNO2 -1 Marvin 26.1 7 2026-09-18 +C18891 InChI InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)/p-1 C11H7ClNO2 -1 Marvin 26.1 7 2026-09-18 +C18891 InChIKey ALZOLUNSQWINIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18892 SMILE Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 C15H8Cl2FNO 0 Marvin 26.1 7 2026-09-18 +C18892 InChI InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H C15H8Cl2FNO 0 Marvin 26.1 7 2026-09-18 +C18892 InChIKey WRPIRSINYZBGPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18893 SMILE C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C9H16NO5Se -1 Marvin 26.1 7 2026-09-18 +C18893 InChI InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/p-1/t5-,6-,7+,8-,9+/m1/s1 C9H16NO5Se -1 Marvin 26.1 7 2026-09-18 +C18893 InChIKey AZZZNYGPGINRNT-ZEBDFXRSSA-M Marvin 26.1 7 2026-09-18 +C18894 SMILE CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@H]4C5CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]6CC[C@@H]([C@@H](C)O6)[NH+](C)C)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC C42H70NO10 1 Marvin 26.1 7 2026-09-18 +C18894 InChI InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/p+1/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 C42H70NO10 1 Marvin 26.1 7 2026-09-18 +C18894 InChIKey GOENIMGKWNZVDA-OAMCMWGQSA-O Marvin 26.1 7 2026-09-18 +C18895 SMILE Cc1cc(C)nc(N=C([O-])NS(=O)(=O)c2ccccc2C([O-])=O)n1 C14H12N4O5S -2 Marvin 26.1 7 2026-09-18 +C18895 InChI InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)/p-2 C14H12N4O5S -2 Marvin 26.1 7 2026-09-18 +C18895 InChIKey FZMKKCQHDROFNI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18896 SMILE CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C C15H23NO 0 Marvin 26.1 7 2026-09-18 +C18896 InChI InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 C15H23NO 0 Marvin 26.1 7 2026-09-18 +C18896 InChIKey RJKCKKDSSSRYCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18897 SMILE [O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4NO2 0 Marvin 26.1 7 2026-09-18 +C18897 InChI InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H C6HCl4NO2 0 Marvin 26.1 7 2026-09-18 +C18897 InChIKey XQTLDIFVVHJORV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18898 SMILE CCC(C)N(C(C)CC)C(=O)SCc1ccccc1 C16H25NOS 0 Marvin 26.1 7 2026-09-18 +C18898 InChI InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3 C16H25NOS 0 Marvin 26.1 7 2026-09-18 +C18898 InChIKey PHSUVQBHRAWOQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18899 SMILE CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1 C10H13Cl2FN2O2S2 0 Marvin 26.1 7 2026-09-18 +C18899 InChI InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3 C10H13Cl2FN2O2S2 0 Marvin 26.1 7 2026-09-18 +C18899 InChIKey HYVWIQDYBVKITD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18900 SMILE COc1nc(C)nc(n1)N(C)C([O-])=NS(=O)(=O)c1ccccc1C([O-])=O C14H13N5O6S -2 Marvin 26.1 7 2026-09-18 +C18900 InChI InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)/p-2 C14H13N5O6S -2 Marvin 26.1 7 2026-09-18 +C18900 InChIKey BQZXUHDXIARLEO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18901 SMILE COC(=O)c1cccc(C)c1S(=O)(=O)NC([O-])=Nc1nc(OCC(F)(F)F)nc(n1)N(C)C C17H18F3N6O6S -1 Marvin 26.1 7 2026-09-18 +C18901 InChI InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/p-1 C17H18F3N6O6S -1 Marvin 26.1 7 2026-09-18 +C18901 InChIKey IMEVJVISCHQJRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18902 SMILE C[Se]([O-])=O CH3O2Se -1 Marvin 26.1 7 2026-09-18 +C18902 InChI InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/p-1 CH3O2Se -1 Marvin 26.1 7 2026-09-18 +C18902 InChIKey UEQANLFPOFICBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18903 SMILE CCC(C)(N=C(O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl C14H16Cl3NO2 0 Marvin 26.1 7 2026-09-18 +C18903 InChI InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) C14H16Cl3NO2 0 Marvin 26.1 7 2026-09-18 +C18903 InChIKey SOUGWDPPRBKJEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18904 SMILE C[Se]CC(=O)C([O-])=O C4H5O3Se -1 Marvin 26.1 7 2026-09-18 +C18904 InChI InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3Se -1 Marvin 26.1 7 2026-09-18 +C18904 InChIKey KCHPIRYOQIGZLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18905 SMILE C[Se](=O)C[C@H]([NH3+])C([O-])=O C4H9NO3Se 0 Marvin 26.1 7 2026-09-18 +C18905 InChI InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 C4H9NO3Se 0 Marvin 26.1 7 2026-09-18 +C18905 InChIKey WEFKWJANOGARQD-BUKSALPDSA-N Marvin 26.1 7 2026-09-18 +C18906 SMILE CN=C([O-])O\N=C\C(C)(C)S(C)(=O)=O C7H13N2O4S -1 Marvin 26.1 7 2026-09-18 +C18906 InChI InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/p-1/b9-5+ C7H13N2O4S -1 Marvin 26.1 7 2026-09-18 +C18906 InChIKey YRRKLBAKDXSTNC-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 +C18907 SMILE [O-]C(=[NH+]c1ccccc1)c1ccccc1I C13H10INO 0 Marvin 26.1 7 2026-09-18 +C18907 InChI InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) C13H10INO 0 Marvin 26.1 7 2026-09-18 +C18907 InChIKey LJOZMWRYMKECFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18908 SMILE [O-]C=NC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl C9H6Cl5N2O -1 Marvin 26.1 7 2026-09-18 +C18908 InChI InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)/p-1 C9H6Cl5N2O -1 Marvin 26.1 7 2026-09-18 +C18908 InChIKey REEFSLKDEDEWAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18909 SMILE Clc1cccc(c1)N(C1CCOC1=O)C(=O)C1CC1 C14H14ClNO3 0 Marvin 26.1 7 2026-09-18 +C18909 InChI InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 C14H14ClNO3 0 Marvin 26.1 7 2026-09-18 +C18909 InChIKey KRZUZYJEQBXUIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18910 SMILE NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)NC(=[NH2+])N=C1O C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 +C18910 InChI InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 +C18910 InChIKey ACIVVGBVOVHFPQ-RPDRRWSUSA-M Marvin 26.1 7 2026-09-18 +C18911 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 +C18911 InChI InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 +C18911 InChIKey SVZWVVFMSSSVKX-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +C18912 SMILE CON(C1CCCCC1)C(=O)c1cc(C)oc1C C14H21NO3 0 Marvin 26.1 7 2026-09-18 +C18912 InChI InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 C14H21NO3 0 Marvin 26.1 7 2026-09-18 +C18912 InChIKey QTDRLOKFLJJHTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18913 SMILE Cc1ccccc1C(O)=[NH+]c1ccccc1 C14H14NO 1 Marvin 26.1 7 2026-09-18 +C18913 InChI InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)/p+1 C14H14NO 1 Marvin 26.1 7 2026-09-18 +C18913 InChIKey MZNCVTCEYXDDIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18914 SMILE CC1=C(CCCO1)C([O-])=[NH+]c1ccccc1 C13H15NO2 0 Marvin 26.1 7 2026-09-18 +C18914 InChI InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15) C13H15NO2 0 Marvin 26.1 7 2026-09-18 +C18914 InChIKey YPCALTGLHFLNGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18915 SMILE Oc1ccccc1C([O-])=[NH+]c1ccccc1 C13H11NO2 0 Marvin 26.1 7 2026-09-18 +C18915 InChI InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) C13H11NO2 0 Marvin 26.1 7 2026-09-18 +C18915 InChIKey WKEDVNSFRWHDNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18916 SMILE CCCCOC(N=C([O-])c1ccccc1O)C(Cl)(Cl)Cl C13H15Cl3NO3 -1 Marvin 26.1 7 2026-09-18 +C18916 InChI InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)/p-1 C13H15Cl3NO3 -1 Marvin 26.1 7 2026-09-18 +C18916 InChIKey NHTFLYKPEGXOAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18917 SMILE COC([O-])=[NH+]c1nc2ccccc2n1C(O)=NCCCCCC#N C16H19N5O3 0 Marvin 26.1 7 2026-09-18 +C18917 InChI InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23) C16H19N5O3 0 Marvin 26.1 7 2026-09-18 +C18917 InChIKey MKZGVGOBXZJKGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18918 SMILE CCOC([O-])=NC([S-])=[NH+]c1ccccc1[NH+]=C([S-])N=C([O-])OCC C14H16N4O4S2 -2 Marvin 26.1 7 2026-09-18 +C18918 InChI InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)/p-2 C14H16N4O4S2 -2 Marvin 26.1 7 2026-09-18 +C18918 InChIKey YFNCATAIYKQPOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18919 SMILE FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H14Cl2F3N3O2 0 Marvin 26.1 7 2026-09-18 +C18919 InChI InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m1/s1 C15H14Cl2F3N3O2 0 Marvin 26.1 7 2026-09-18 +C18919 InChIKey ULCWZQJLFZEXCS-KGLIPLIRSA-N Marvin 26.1 7 2026-09-18 +C18920 SMILE FC(F)(F)c1nc2cc(Cl)cnc2[nH]1 C7H3ClF3N3 0 Marvin 26.1 7 2026-09-18 +C18920 InChI InChI=1S/C7H3ClF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14) C7H3ClF3N3 0 Marvin 26.1 7 2026-09-18 +C18920 InChIKey QJYOCYOOZHULNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18921 SMILE COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C12H11Cl2NO4 0 Marvin 26.1 7 2026-09-18 +C18921 InChI InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3 C12H11Cl2NO4 0 Marvin 26.1 7 2026-09-18 +C18921 InChIKey FTCOKXNKPOUEFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18922 SMILE COC(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+]([O-])=O)[N+]([O-])=O C16H22N2O7 0 Marvin 26.1 7 2026-09-18 +C18922 InChI InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3 C16H22N2O7 0 Marvin 26.1 7 2026-09-18 +C18922 InChIKey ODOSVAWLEGXOPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18923 SMILE CN(C)C(=S)SCN1CCOCC1 C8H16N2OS2 0 Marvin 26.1 7 2026-09-18 +C18923 InChI InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3 C8H16N2OS2 0 Marvin 26.1 7 2026-09-18 +C18923 InChIKey MPKTWNYCNKUVKZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18924 SMILE ON=C1C=CC(C=C1)=NN=C(O)c1ccccc1 C13H11N3O2 0 Marvin 26.1 7 2026-09-18 +C18924 InChI InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)/b14-11-,16-12- C13H11N3O2 0 Marvin 26.1 7 2026-09-18 +C18924 InChIKey MQIVNMHALJNFMG-RVFWBLQRSA-N Marvin 26.1 7 2026-09-18 +C18925 SMILE CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O C12H14NO4PS 0 Marvin 26.1 7 2026-09-18 +C18925 InChI InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3 C12H14NO4PS 0 Marvin 26.1 7 2026-09-18 +C18925 InChIKey MTBZIGHNGSTDJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18926 SMILE CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl C14H11Cl4O4P 0 Marvin 26.1 7 2026-09-18 +C18926 InChI InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3 C14H11Cl4O4P 0 Marvin 26.1 7 2026-09-18 +C18926 InChIKey HEMINMLPKZELPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18927 SMILE CN(C)P(=O)(N(C)C)N1[N-]C(=NC1=[NH2+])c1ccccc1 C12H19N6OP 0 Marvin 26.1 7 2026-09-18 +C18927 InChI InChI=1S/C12H18N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H-,13,14,15)/q-1/p+1 C12H19N6OP 0 Marvin 26.1 7 2026-09-18 +C18927 InChIKey WGNIXAZWBXZMAM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C18928 SMILE CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C11H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C18928 InChI InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3 C11H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 +C18928 InChIKey JDZSMXLTQNHBRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18929 SMILE CC1=NOC(=O)\C1=N/[N-]c1ccccc1Cl C10H7ClN3O2 -1 Marvin 26.1 7 2026-09-18 +C18929 InChI InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5H,1H3,(H,12,14,15)/p-1 C10H7ClN3O2 -1 Marvin 26.1 7 2026-09-18 +C18929 InChIKey CCGRINJGEWVIKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18930 SMILE CCCCS\C(SCc1ccc(cc1)C(C)(C)C)=N/c1cccnc1 C21H28N2S2 0 Marvin 26.1 7 2026-09-18 +C18930 InChI InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+ C21H28N2S2 0 Marvin 26.1 7 2026-09-18 +C18930 InChIKey ZZVVDIVWGXTDRQ-BSYVCWPDSA-N Marvin 26.1 7 2026-09-18 +C18931 SMILE Clc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N C13H5Cl2N3 0 Marvin 26.1 7 2026-09-18 +C18931 InChI InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H C13H5Cl2N3 0 Marvin 26.1 7 2026-09-18 +C18931 InChIKey OVZITGHGWBXFEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18932 SMILE OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18932 InChI InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 +C18932 InChIKey MYUPFXPCYUISAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18933 SMILE ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O C6Cl4O2 0 Marvin 26.1 7 2026-09-18 +C18933 InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C6Cl4O2 0 Marvin 26.1 7 2026-09-18 +C18933 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18934 SMILE Cc1nc(C)c(s1)C([O-])=[NH+]c1ccccc1 C12H12N2OS 0 Marvin 26.1 7 2026-09-18 +C18934 InChI InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15) C12H12N2OS 0 Marvin 26.1 7 2026-09-18 +C18934 InChIKey UDSJPFPDKCMYBD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18935 SMILE ClC1=NC(Cl)=NC([N-]1)=Nc1ccccc1Cl C9H4Cl3N4 -1 Marvin 26.1 7 2026-09-18 +C18935 InChI InChI=1S/C9H4Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H/q-1 C9H4Cl3N4 -1 Marvin 26.1 7 2026-09-18 +C18935 InChIKey RDYZZARBJODTFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18936 SMILE Clc1c(Cl)c(Cl)c2nccnc2c1Cl C8H2Cl4N2 0 Marvin 26.1 7 2026-09-18 +C18936 InChI InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H C8H2Cl4N2 0 Marvin 26.1 7 2026-09-18 +C18936 InChIKey NHTGQOXRZFUGJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18937 SMILE [Na+].CN(C)c1ccc(cc1)N=NS([O-])(=O)=O C8H10N3NaO3S 0 Marvin 26.1 7 2026-09-18 +C18937 InChI InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1 C8H10N3NaO3S 0 Marvin 26.1 7 2026-09-18 +C18937 InChIKey IWDQPCIQCXRBQP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18938 SMILE CC(=O)OC[C-]([C@@H](OC(C)=O)c1ccccc1)[N+]([O-])=O C13H14NO6 -1 Marvin 26.1 7 2026-09-18 +C18938 InChI InChI=1S/C13H14NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3/q-1/t13-/m0/s1 C13H14NO6 -1 Marvin 26.1 7 2026-09-18 +C18938 InChIKey DZYGKMMOPLCUBT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C18939 SMILE FC(F)(F)c1cccc(c1)C(c1ccccc1)(c1ccccc1)n1cncn1 C22H16F3N3 0 Marvin 26.1 7 2026-09-18 +C18939 InChI InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H C22H16F3N3 0 Marvin 26.1 7 2026-09-18 +C18939 InChIKey LXMQMMSGERCRSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18940 SMILE CC([O-])=O.CCCCCCCCCCCCCCCCCC1=[NH+]CCN1 C22H44N2O2 0 Marvin 26.1 7 2026-09-18 +C18940 InChI InChI=1S/C20H40N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20;1-2(3)4/h2-19H2,1H3,(H,21,22);1H3,(H,3,4) C22H44N2O2 0 Marvin 26.1 7 2026-09-18 +C18940 InChIKey DYMNZCGFRHLNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18941 SMILE Clc1cc(Br)c(OC(=O)C=C)c2ncccc12 C12H7BrClNO2 0 Marvin 26.1 7 2026-09-18 +C18941 InChI InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2 C12H7BrClNO2 0 Marvin 26.1 7 2026-09-18 +C18941 InChIKey YDNLKBDXQCHOTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18942 SMILE COC([O-])=[NH+]c1nc2ccccc2n1C(O)=NCCSC C13H16N4O3S 0 Marvin 26.1 7 2026-09-18 +C18942 InChI InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19) C13H16N4O3S 0 Marvin 26.1 7 2026-09-18 +C18942 InChIKey ZCAHBOURBFRXOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18943 SMILE CCSC([O-])=NCCC[NH+](C)C C8H18N2OS 0 Marvin 26.1 7 2026-09-18 +C18943 InChI InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) C8H18N2OS 0 Marvin 26.1 7 2026-09-18 +C18943 InChIKey YRRBXJLFCBCKNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18944 SMILE [O-]S([O-])(=O)=O.CC(=O)c1ccc(O)c2ncccc12.CC(=O)c1ccc(O)c2ncccc12 C22H18N2O8S -2 Marvin 26.1 7 2026-09-18 +C18944 InChI InChI=1S/2C11H9NO2.H2O4S/c2*1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11;1-5(2,3)4/h2*2-6,14H,1H3;(H2,1,2,3,4)/p-2 C22H18N2O8S -2 Marvin 26.1 7 2026-09-18 +C18944 InChIKey CDEWHBGYSWJUFP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18945 SMILE CCS(=O)c1sc(C#N)c(Cl)c1C#N C8H5ClN2OS2 0 Marvin 26.1 7 2026-09-18 +C18945 InChI InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3 C8H5ClN2OS2 0 Marvin 26.1 7 2026-09-18 +C18945 InChIKey GNOOAFGERMHQJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18946 SMILE S=C1Sc2nc3ccccc3nc2S1 C9H4N2S3 0 Marvin 26.1 7 2026-09-18 +C18946 InChI InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H C9H4N2S3 0 Marvin 26.1 7 2026-09-18 +C18946 InChIKey ILERPRJWJPJZDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18947 SMILE CN=C([O-])Oc1cc(C)c(N(CC=C)CC=C)c(C)c1 C16H21N2O2 -1 Marvin 26.1 7 2026-09-18 +C18947 InChI InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)/p-1 C16H21N2O2 -1 Marvin 26.1 7 2026-09-18 +C18947 InChIKey FBEHFRAORPEGFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18948 SMILE CCCC(C)c1cccc(OC([O-])=NC)c1.CCC(CC)c1cccc(OC([O-])=NC)c1 C26H36N2O4 -2 Marvin 26.1 7 2026-09-18 +C18948 InChI InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15)/p-2 C26H36N2O4 -2 Marvin 26.1 7 2026-09-18 +C18948 InChIKey MYTVVMGUDBRCDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C18949 SMILE CN=C([O-])Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C C16H24NO2 -1 Marvin 26.1 7 2026-09-18 +C18949 InChI InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)/p-1 C16H24NO2 -1 Marvin 26.1 7 2026-09-18 +C18949 InChIKey SLZWBCGZQRRUNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18950 SMILE CN=C([O-])Oc1ccc(C)c(C)c1Cl C10H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +C18950 InChI InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)/p-1 C10H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +C18950 InChIKey FNAAOMSRAVKQGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18951 SMILE COC(CCl)Oc1ccccc1OC([O-])=NC C11H13ClNO4 -1 Marvin 26.1 7 2026-09-18 +C18951 InChI InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)/p-1 C11H13ClNO4 -1 Marvin 26.1 7 2026-09-18 +C18951 InChIKey PITWUHDDNUVBPT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18952 SMILE CN=C([O-])Oc1cc(C)c([NH+](C)C)c(C)c1 C12H18N2O2 0 Marvin 26.1 7 2026-09-18 +C18952 InChI InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15) C12H18N2O2 0 Marvin 26.1 7 2026-09-18 +C18952 InChIKey YNEVBPNZHBAYOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18953 SMILE CN=C([O-])Oc1ccccc1C1OCCO1 C11H12NO4 -1 Marvin 26.1 7 2026-09-18 +C18953 InChI InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)/p-1 C11H12NO4 -1 Marvin 26.1 7 2026-09-18 +C18953 InChIKey SDKQRNRRDYRQKY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18954 SMILE CN=C([O-])O\N=C\C(C)(C)CCC#N C9H14N3O2 -1 Marvin 26.1 7 2026-09-18 +C18954 InChI InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/p-1/b12-7+ C9H14N3O2 -1 Marvin 26.1 7 2026-09-18 +C18954 InChIKey FWISWWONCDDGEX-KPKJPENVSA-M Marvin 26.1 7 2026-09-18 +C18955 SMILE CCCC(=O)CN=C([O-])Oc1cc(C)cc(c1)C(C)C C16H22NO3 -1 Marvin 26.1 7 2026-09-18 +C18955 InChI InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)/p-1 C16H22NO3 -1 Marvin 26.1 7 2026-09-18 +C18955 InChIKey GGRLUNQHANDPSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18956 SMILE CN=C([O-])Oc1cc(C)cc(c1)C(C)C C12H16NO2 -1 Marvin 26.1 7 2026-09-18 +C18956 InChI InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)/p-1 C12H16NO2 -1 Marvin 26.1 7 2026-09-18 +C18956 InChIKey DTAPQAJKAFRNJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18957 SMILE CN=C([O-])Oc1cc(C)cc(C)c1C C11H14NO2 -1 Marvin 26.1 7 2026-09-18 +C18957 InChI InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)/p-1 C11H14NO2 -1 Marvin 26.1 7 2026-09-18 +C18957 InChIKey NYOKZHDTNBDPOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C18958 SMILE ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl C8H5BrCl6 0 Marvin 26.1 7 2026-09-18 +C18958 InChI InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2 C8H5BrCl6 0 Marvin 26.1 7 2026-09-18 +C18958 InChIKey DAASOABUJRMZAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18959 SMILE ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl C9H6Cl8 0 Marvin 26.1 7 2026-09-18 +C18959 InChI InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2 C9H6Cl8 0 Marvin 26.1 7 2026-09-18 +C18959 InChIKey FUZORIOHZSVKAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18960 SMILE ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C9H4Cl8O 0 Marvin 26.1 7 2026-09-18 +C18960 InChI InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H C9H4Cl8O 0 Marvin 26.1 7 2026-09-18 +C18960 InChIKey LRWHHSXTGZSMSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18961 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6 0 Marvin 26.1 7 2026-09-18 +C18961 InChI InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10+,11+/m1/s1 C12H8Cl6 0 Marvin 26.1 7 2026-09-18 +C18961 InChIKey QBYJBZPUGVGKQQ-KCHUEWMZSA-N Marvin 26.1 7 2026-09-18 +C18962 SMILE CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl C17H12Cl10O4 0 Marvin 26.1 7 2026-09-18 +C18962 InChI InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3 C17H12Cl10O4 0 Marvin 26.1 7 2026-09-18 +C18962 InChIKey POSKOXIJDWDKPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C18963 SMILE COCCN=C([O-])CSP(=S)(OC)OC C7H15NO4PS2 -1 Marvin 26.1 7 2026-09-18 +C18963 InChI InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)/p-1 C7H15NO4PS2 -1 Marvin 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[Na+].[Na+].F[Si--](F)(F)(F)(F)F F6Na2Si 0 Marvin 26.1 7 2026-09-18 +C19040 InChI InChI=1S/F6Si.2Na/c1-7(2,3,4,5)6;;/q-2;2*+1 F6Na2Si 0 Marvin 26.1 7 2026-09-18 +C19040 InChIKey TWGUZEUZLCYTCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19041 SMILE FC(F)(F)\N=C1/S\C(=N/C(F)(F)F)\C(=N/c2ccccc2)\N1c1ccccc1 C17H10F6N4S 0 Marvin 26.1 7 2026-09-18 +C19041 InChI InChI=1S/C17H10F6N4S/c18-16(19,20)25-14-13(24-11-7-3-1-4-8-11)27(12-9-5-2-6-10-12)15(28-14)26-17(21,22)23/h1-10H/b24-13+,25-14-,26-15- C17H10F6N4S 0 Marvin 26.1 7 2026-09-18 +C19041 InChIKey KVKHBPGBGOVMBN-PWLVHAGJSA-N Marvin 26.1 7 2026-09-18 +C19042 SMILE CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C C18H28O2 0 Marvin 26.1 7 2026-09-18 +C19042 InChI InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ C18H28O2 0 Marvin 26.1 7 2026-09-18 +C19042 InChIKey FZRBKIRIBLNOAM-WHVZTFIZSA-N Marvin 26.1 7 2026-09-18 +C19043 SMILE ClCC(=O)N(CC=C)CC=C C8H12ClNO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14) C10H9Cl2NO 0 Marvin 26.1 7 2026-09-18 +C19046 InChIKey VCBRBUKGTWLJOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19047 SMILE CC(C)C[NH+]=C([O-])N1CC[NH+]=C1[O-] C8H15N3O2 0 Marvin 26.1 7 2026-09-18 +C19047 InChI InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13) C8H15N3O2 0 Marvin 26.1 7 2026-09-18 +C19047 InChIKey SBYAVOHNDJTVPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19048 SMILE [O-]C(=NC1=C(Cl)C(=O)c2ccccc2C1=O)C(Cl)Cl C12H5Cl3NO3 -1 Marvin 26.1 7 2026-09-18 +C19048 InChI InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)/p-1 C12H5Cl3NO3 -1 Marvin 26.1 7 2026-09-18 +C19048 InChIKey ZIEWAMOXCOLNSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19049 SMILE [O-]C(=[NH+]c1ccc(Cl)c(Cl)c1)C1CC1 C10H9Cl2NO 0 Marvin 26.1 7 2026-09-18 +C19049 InChI InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14) C10H9Cl2NO 0 Marvin 26.1 7 2026-09-18 +C19049 InChIKey PLQDLOBGKJCDSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19050 SMILE CC(C)COCN(C(=O)CCl)c1c(C)cccc1C C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 +C19050 InChI InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 +C19050 InChIKey BIQOEDQVNIYWPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19051 SMILE CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC C16H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C19051 InChI InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 C16H22ClNO3 0 Marvin 26.1 7 2026-09-18 +C19051 InChIKey WFKSADNZWSKCRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19052 SMILE CC(N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C([O-])=O C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 +C19052 InChI InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1 C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 +C19052 InChIKey YQVMVCCFZCMYQB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19053 SMILE CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1 C13H18ClNO 0 Marvin 26.1 7 2026-09-18 +C19053 InChI InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) C13H18ClNO 0 Marvin 26.1 7 2026-09-18 +C19053 InChIKey KXGYBSNVFXBPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19054 SMILE Cc1cc(ccc1[N-]S(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1 C14H11F3NO4S2 -1 Marvin 26.1 7 2026-09-18 +C19054 InChI InChI=1S/C14H11F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9H,1H3/q-1 C14H11F3NO4S2 -1 Marvin 26.1 7 2026-09-18 +C19054 InChIKey FLRVXUUPNBCDRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19055 SMILE [K+].F[As-](F)(F)(F)(F)F AsF6K 0 Marvin 26.1 7 2026-09-18 +C19055 InChI InChI=1S/AsF6.K/c2-1(3,4,5,6)7;/q-1;+1 AsF6K 0 Marvin 26.1 7 2026-09-18 +C19055 InChIKey DITNVAZRXJOPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19056 SMILE Nc1cc(Cl)cc(C([O-])=O)c1Cl C7H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C19056 InChI InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)/p-1 C7H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +C19056 InChIKey HSSBORCLYSCBJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19057 SMILE COc1c(Cl)cc(Cl)c(Cl)c1C([O-])=O C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-18 +C19057 InChI InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)/p-1 C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-18 +C19057 InChIKey WCLDITPGPXSPGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19058 SMILE C[NH+]=C([O-])Nc1nc2ccccc2s1 C9H9N3OS 0 Marvin 26.1 7 2026-09-18 +C19058 InChI InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13) C9H9N3OS 0 Marvin 26.1 7 2026-09-18 +C19058 InChIKey DTCJYIIKPVRVDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19059 SMILE [O-]C(OCC#CCCl)=[NH+]c1cccc(Cl)c1 C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C19059 InChI InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C19059 InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19060 SMILE CC(OC([O-])=[NH+]c1cccc(Cl)c1)C#C C11H10ClNO2 0 Marvin 26.1 7 2026-09-18 +C19060 InChI InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14) C11H10ClNO2 0 Marvin 26.1 7 2026-09-18 +C19060 InChIKey ULBXWWGWDPVHAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19061 SMILE CCN(C(=O)Oc1cccc(c1)[NH+]=C([O-])OC(C)C)c1ccccc1 C19H22N2O4 0 Marvin 26.1 7 2026-09-18 +C19061 InChI InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) C19H22N2O4 0 Marvin 26.1 7 2026-09-18 +C19061 InChIKey PWEOEHNGYFXZLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19062 SMILE COC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C8H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C19062 InChI InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12) C8H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +C19062 InChIKey WOZQBERUBLYCEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19063 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O C15H23N3O4 0 Marvin 26.1 7 2026-09-18 +C19063 InChI InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3 C15H23N3O4 0 Marvin 26.1 7 2026-09-18 +C19063 InChIKey NEKOXWSIMFDGMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19064 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(C)(=O)=O)[N+]([O-])=O C13H19N3O6S 0 Marvin 26.1 7 2026-09-18 +C19064 InChI InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3 C13H19N3O6S 0 Marvin 26.1 7 2026-09-18 +C19064 InChIKey UMKANAFDOQQUKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19065 SMILE CCCN(CC1CC1)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C14H16F3N3O4 0 Marvin 26.1 7 2026-09-18 +C19065 InChI InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3 C14H16F3N3O4 0 Marvin 26.1 7 2026-09-18 +C19065 InChIKey ITVQAKZNYJEWKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19066 SMILE COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O C13H9Cl2NO4 0 Marvin 26.1 7 2026-09-18 +C19066 InChI InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3 C13H9Cl2NO4 0 Marvin 26.1 7 2026-09-18 +C19066 InChIKey DXXVCXKMSWHGTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19067 SMILE [K+].[O-]C#N CKNO 0 Marvin 26.1 7 2026-09-18 +C19067 InChI InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1 CKNO 0 Marvin 26.1 7 2026-09-18 +C19067 InChIKey GKKCIDNWFBPDBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19068 SMILE CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O C13H16N2O6 0 Marvin 26.1 7 2026-09-18 +C19068 InChI InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3 C13H16N2O6 0 Marvin 26.1 7 2026-09-18 +C19068 InChIKey GZJNBGYLANALSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19069 SMILE [O-]c1c(Br)cc(\C=N\Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1Br C13H6Br2N3O6 -1 Marvin 26.1 7 2026-09-18 +C19069 InChI InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/p-1/b16-6+ C13H6Br2N3O6 -1 Marvin 26.1 7 2026-09-18 +C19069 InChIKey XTFNPKDYCLFGPV-OMCISZLKSA-M Marvin 26.1 7 2026-09-18 +C19070 SMILE CC(Oc1cccc(Oc2ccc(Cl)cc2)c1)C([O-])=O C15H12ClO4 -1 Marvin 26.1 7 2026-09-18 +C19070 InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-13-3-2-4-14(9-13)20-12-7-5-11(16)6-8-12/h2-10H,1H3,(H,17,18)/p-1 C15H12ClO4 -1 Marvin 26.1 7 2026-09-18 +C19070 InChIKey MVJSHNOLKGWVHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19071 SMILE [O-]S(=O)(=O)OCCOc1ccc(Cl)cc1Cl C8H7Cl2O5S -1 Marvin 26.1 7 2026-09-18 +C19071 InChI InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)/p-1 C8H7Cl2O5S -1 Marvin 26.1 7 2026-09-18 +C19071 InChIKey HJEINPVZRDJRBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19072 SMILE CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl C11H9Cl5O3 0 Marvin 26.1 7 2026-09-18 +C19072 InChI InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3 C11H9Cl5O3 0 Marvin 26.1 7 2026-09-18 +C19072 InChIKey KMHZPJNVPCAUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19073 SMILE CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1 C17H16Cl2N2O4 0 Marvin 26.1 7 2026-09-18 +C19073 InChI InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3 C17H16Cl2N2O4 0 Marvin 26.1 7 2026-09-18 +C19073 InChIKey ANFHKXSOSRDDRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19074 SMILE CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 C12H13ClN2O 0 Marvin 26.1 7 2026-09-18 +C19074 InChI InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) C12H13ClN2O 0 Marvin 26.1 7 2026-09-18 +C19074 InChIKey BYYMILHAKOURNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19075 SMILE CN(C)C([O-])=[NH+]c1cccc(Oc2ccc(Cl)cc2)c1 C15H15ClN2O2 0 Marvin 26.1 7 2026-09-18 +C19075 InChI InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-4-3-5-14(10-12)20-13-8-6-11(16)7-9-13/h3-10H,1-2H3,(H,17,19) C15H15ClN2O2 0 Marvin 26.1 7 2026-09-18 +C19075 InChIKey IUNBHEGRIBDSIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19076 SMILE COc1ccc(Oc2cccc(c2)[NH+]=C([O-])N(C)C)cc1 C16H18N2O3 0 Marvin 26.1 7 2026-09-18 +C19076 InChI InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-5-4-6-15(11-12)21-14-9-7-13(20-3)8-10-14/h4-11H,1-3H3,(H,17,19) C16H18N2O3 0 Marvin 26.1 7 2026-09-18 +C19076 InChIKey YJVUGZMEFMKALF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19077 SMILE [O-]C(=O)C(Cl)(Cl)Cl.CN(C)C([O-])=[NH+]c1ccccc1 C11H12Cl3N2O3 -1 Marvin 26.1 7 2026-09-18 +C19077 InChI InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)/p-1 C11H12Cl3N2O3 -1 Marvin 26.1 7 2026-09-18 +C19077 InChIKey XDWSZOWLJIWERG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19079 SMILE CC(=C)[C@@H]1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +C19079 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +C19079 InChIKey ZZVPZXLETLTSEB-HNHGDDPOSA-N Marvin 26.1 7 2026-09-18 +C19081 SMILE CC(=C)[C@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C19081 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C19081 InChIKey CCEFMUBVSUDRLG-IDKOKCKLSA-N Marvin 26.1 7 2026-09-18 +C19082 SMILE CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C19082 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +C19082 InChIKey WKZWTZTZWGWEGE-IVZWLZJFSA-N Marvin 26.1 7 2026-09-18 +C19083 SMILE CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C19083 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C19083 InChIKey JEQLRDRDFLXSHY-WCBMZHEXSA-N Marvin 26.1 7 2026-09-18 +C19084 SMILE CC(=C)[C@H]1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +C19084 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +C19084 InChIKey ZZVPZXLETLTSEB-PEHGTWAWSA-N Marvin 26.1 7 2026-09-18 +C19086 SMILE CN(C)C([S-])=[NH+]c1cccc(C)c1 C10H14N2S 0 Marvin 26.1 7 2026-09-18 +C19086 InChI InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13) C10H14N2S 0 Marvin 26.1 7 2026-09-18 +C19086 InChIKey MMCJEAKINANSOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19087 SMILE CN(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +C19087 InChI InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +C19087 InChIKey BMLIZLVNXIYGCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19088 SMILE [O-]C(=O)C(Cl)(Cl)Cl.CN(C)C(=O)Nc1ccc(Cl)cc1 C11H11Cl4N2O3 -1 Marvin 26.1 7 2026-09-18 +C19088 InChI InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)/p-1 C11H11Cl4N2O3 -1 Marvin 26.1 7 2026-09-18 +C19088 InChIKey DUQGREMIROGTTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19089 SMILE CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 +C19089 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 +C19089 InChIKey CDHBAZHPEVDWMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19090 SMILE CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 C16H14Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C19090 InChI InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3 C16H14Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +C19090 InChIKey QQXXYTVEGCOZRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19091 SMILE [O-]c1c(Cl)c(F)nc(F)c1Cl C5Cl2F2NO -1 Marvin 26.1 7 2026-09-18 +C19091 InChI InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)/p-1 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Marvin 26.1 7 2026-09-18 +C19411 SMILE Nc1ccc(cc1)-c1ccccc1N C12H12N2 0 Marvin 26.1 7 2026-09-18 +C19411 InChI InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2 C12H12N2 0 Marvin 26.1 7 2026-09-18 +C19411 InChIKey RDMFEHLCCOQUMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19412 SMILE CC([O-])=[NH+]c1ccc(cc1)\N=N\c1cc(C)ccc1O C15H15N3O2 0 Marvin 26.1 7 2026-09-18 +C19412 InChI InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+ C15H15N3O2 0 Marvin 26.1 7 2026-09-18 +C19412 InChIKey PXOZAFXVEWKXED-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C19413 SMILE OCCN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1F C17H14ClFN2O3 0 Marvin 26.1 7 2026-09-18 +C19413 InChI InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2 C17H14ClFN2O3 0 Marvin 26.1 7 2026-09-18 +C19413 InChIKey VOJLELRQLPENHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19414 SMILE [O-]C(=O)CCC([O-])=O.C[NH+](C)CCOC(C)(c1ccccc1)c1ccccn1 C21H27N2O5 -1 Marvin 26.1 7 2026-09-18 +C19414 InChI InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/p-1 C21H27N2O5 -1 Marvin 26.1 7 2026-09-18 +C19414 InChIKey KBAUFVUYFNWQFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19415 SMILE CCOc1ccc(NC([O-])=[NH2+])cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 +C19415 InChI InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12) C9H12N2O2 0 Marvin 26.1 7 2026-09-18 +C19415 InChIKey GGLIEWRLXDLBBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19416 SMILE Oc1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C22OC(=O)c3ccccc23)c1Br C20H7Br4O5 -1 Marvin 26.1 7 2026-09-18 +C19416 InChI InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H/p-1 C20H7Br4O5 -1 Marvin 26.1 7 2026-09-18 +C19416 InChIKey DBZJJPROPLPMSN-UHFFFAOYSA-M Marvin 26.1 7 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26.1 7 2026-09-18 +C19420 InChIKey GOXQRTZXKQZDDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19421 SMILE CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)#SC(=S)N(CC)CC C20H40N4S8Se 0 Marvin 26.1 7 2026-09-18 +C19421 InChI InChI=1S/C20H40N4S8Se/c1-9-21(10-2)17(25)29-33(30-18(26)22(11-3)12-4,31-19(27)23(13-5)14-6)32-20(28)24(15-7)16-8/h9-16H2,1-8H3 C20H40N4S8Se 0 Marvin 26.1 7 2026-09-18 +C19421 InChIKey VNYKETBBOXBLET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19422 SMILE [Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 C34H24N6Na4O14S4 0 Marvin 26.1 7 2026-09-18 +C19422 InChI InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;; C34H24N6Na4O14S4 0 Marvin 26.1 7 2026-09-18 +C19422 InChIKey ATNOAWAQFYGAOY-GPTZEZBUSA-J Marvin 26.1 7 2026-09-18 +C19423 SMILE [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(=O)C=C1S([O-])(=O)=O)c1ccc(cc1)N(CC)Cc1cccc(c1)S([O-])(=O)=O C37H33N2Na2O10S3 -1 Marvin 26.1 7 2026-09-18 +C19423 InChI InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-3 C37H33N2Na2O10S3 -1 Marvin 26.1 7 2026-09-18 +C19423 InChIKey QPCNRONGKYSWHB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C19425 SMILE c1ccc-2c(c1)-c1cccc3cccc-2c13 C16H10 0 Marvin 26.1 7 2026-09-18 +C19425 InChI InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H C16H10 0 Marvin 26.1 7 2026-09-18 +C19425 InChIKey GVEPBJHOBDJJJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19426 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC1CO1 C21H38O3 0 Marvin 26.1 7 2026-09-18 +C19426 InChI InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9- C21H38O3 0 Marvin 26.1 7 2026-09-18 +C19426 InChIKey VWYIWOYBERNXLX-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +C19427 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC1CO1 C21H40O3 0 Marvin 26.1 7 2026-09-18 +C19427 InChI InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3 C21H40O3 0 Marvin 26.1 7 2026-09-18 +C19427 InChIKey OUQGOXCIUOCDNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19428 SMILE [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1 C37H35N2Na2O6S2 1 Marvin 26.1 7 2026-09-18 +C19428 InChI InChI=1S/C37H36N2O6S2.2Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);;/q;2*+1/p-1 C37H35N2Na2O6S2 1 Marvin 26.1 7 2026-09-18 +C19428 InChIKey SYLHZUASBDQZLR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19429 SMILE OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO C12H19N3O5 0 Marvin 26.1 7 2026-09-18 +C19429 InChI InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2 C12H19N3O5 0 Marvin 26.1 7 2026-09-18 +C19429 InChIKey MIWUTEVJIISHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19430 SMILE Nc1ccc(NCCO)c(c1)[N+]([O-])=O C8H11N3O3 0 Marvin 26.1 7 2026-09-18 +C19430 InChI InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2 C8H11N3O3 0 Marvin 26.1 7 2026-09-18 +C19430 InChIKey GZGZVOLBULPDFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19431 SMILE OCCNc1ccc(cc1OCCO)[N+]([O-])=O C10H14N2O5 0 Marvin 26.1 7 2026-09-18 +C19431 InChI InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2 C10H14N2O5 0 Marvin 26.1 7 2026-09-18 +C19431 InChIKey PNENOUKIPPERMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19432 SMILE CS([O-])(=O)=O.CC[NH+](CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12 C21H28N2O5S2 0 Marvin 26.1 7 2026-09-18 +C19432 InChI InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4) C21H28N2O5S2 0 Marvin 26.1 7 2026-09-18 +C19432 InChIKey LOEQGPPJCCUXEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19433 SMILE Oc1ccc(cc1)\N=N\c1ccccc1 C12H10N2O 0 Marvin 26.1 7 2026-09-18 +C19433 InChI InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+ C12H10N2O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3 C20H16O 0 Marvin 26.1 7 2026-09-18 +C19489 InChIKey UZKWBBZEYBCHIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19490 SMILE Cc1c2ccccc2c(C)c2c3C=C[C@H](O)[C@@H](O)c3ccc12 C20H18O2 0 Marvin 26.1 7 2026-09-18 +C19490 InChI InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1 C20H18O2 0 Marvin 26.1 7 2026-09-18 +C19490 InChIKey YZIIKMBFHLJAFT-ICSRJNTNSA-N Marvin 26.1 7 2026-09-18 +C19491 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-18 +C19491 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 +C19491 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-18 +C19493 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl C42H50Cl4N2O4 0 Marvin 26.1 7 2026-09-18 +C19493 InChI InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1 C42H50Cl4N2O4 0 Marvin 26.1 7 2026-09-18 +C19493 InChIKey LRSFXIJGHRPOQQ-VZRQQIPSSA-N Marvin 26.1 7 2026-09-18 +C19494 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 +C19494 InChI InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 +C19494 InChIKey FGCWBPCTOOOWAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19495 SMILE CO\C(=C\C([O-])=O)C(=O)C(C)=C C8H9O4 -1 Marvin 26.1 7 2026-09-18 +C19495 InChI InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/p-1/b6-4+ C8H9O4 -1 Marvin 26.1 7 2026-09-18 +C19495 InChIKey VOUGEZYPVGAPBB-GQCTYLIASA-M Marvin 26.1 7 2026-09-18 +C19496 SMILE ClC(Cl)C(Cl)(Cl)Cl C2HCl5 0 Marvin 26.1 7 2026-09-18 +C19496 InChI InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H C2HCl5 0 Marvin 26.1 7 2026-09-18 +C19496 InChIKey BNIXVQGCZULYKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19497 SMILE c1cc2cccc3c4cccc5cccc(c(c1)c23)c45 C20H12 0 Marvin 26.1 7 2026-09-18 +C19497 InChI InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H C20H12 0 Marvin 26.1 7 2026-09-18 +C19497 InChIKey CSHWQDPOILHKBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19498 SMILE [O-]C(=[NH2+])NNc1ccccc1 C7H9N3O 0 Marvin 26.1 7 2026-09-18 +C19498 InChI InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) C7H9N3O 0 Marvin 26.1 7 2026-09-18 +C19498 InChIKey AVKHCKXGKPAGEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19499 SMILE Nc1ccc(N)cc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 +C19499 InChI InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 +C19499 InChIKey CBCKQZAAMUWICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19500 SMILE c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12 C22H14 0 Marvin 26.1 7 2026-09-18 +C19500 InChI InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H C22H14 0 Marvin 26.1 7 2026-09-18 +C19500 InChIKey GBROPGWFBFCKAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19510 SMILE [Na+].[Na+].Cc1cc(C)c(cc1\N=N\c1cc([O-])c2ccccc2c1S([O-])(=O)=O)S([O-])(=O)=O C18H13N2Na2O7S2 -1 Marvin 26.1 7 2026-09-18 +C19510 InChI InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(28(22,23)24)9-14(10)19-20-15-8-16(21)12-5-3-4-6-13(12)18(15)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-3/b20-19+;; C18H13N2Na2O7S2 -1 Marvin 26.1 7 2026-09-18 +C19510 InChIKey UBCRUPQPEJKSMS-LLIZZRELSA-K Marvin 26.1 7 2026-09-18 +C19511 SMILE [K+].OCCN(CCO)C([S-])=S C5H10KNO2S2 0 Marvin 26.1 7 2026-09-18 +C19511 InChI InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1 C5H10KNO2S2 0 Marvin 26.1 7 2026-09-18 +C19511 InChIKey JGNZPIJKQREYSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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-1 Marvin 26.1 7 2026-09-18 +C19514 InChIKey YNTOKMNHRPSGFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19515 SMILE C[C@@H]1C[C@@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C)C3(CC3)[C@@](C)(O)C2C1=O C20H30O8 0 Marvin 26.1 7 2026-09-18 +C19515 InChI InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1 C20H30O8 0 Marvin 26.1 7 2026-09-18 +C19515 InChIKey GPHSJPVUEZFIDE-VGFVQWJBSA-N Marvin 26.1 7 2026-09-18 +C19516 SMILE O=C1Oc2cc3occc3cc2-c2ccncc12 C14H7NO3 0 Marvin 26.1 7 2026-09-18 +C19516 InChI InChI=1S/C14H7NO3/c16-14-11-7-15-3-1-9(11)10-5-8-2-4-17-12(8)6-13(10)18-14/h1-7H C14H7NO3 0 Marvin 26.1 7 2026-09-18 +C19516 InChIKey PMLPQOIOSQFFPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19517 SMILE [Cl-].CCN(CC)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(CC)CC C28H30ClN2O3 -1 Marvin 26.1 7 2026-09-18 +C19517 InChI InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H/p-1 C28H30ClN2O3 -1 Marvin 26.1 7 2026-09-18 +C19517 InChIKey PYWVYCXTNDRMGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19518 SMILE CCn1nc(C)c2[NH+]=C([O-])CN=C(c12)c1ccccc1 C15H16N4O 0 Marvin 26.1 7 2026-09-18 +C19518 InChI InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20) C15H16N4O 0 Marvin 26.1 7 2026-09-18 +C19518 InChIKey YFHYNLHGFKXAIQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19520 SMILE Cc1ccccc1\N=N\c1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1 C24H20N4O 0 Marvin 26.1 7 2026-09-18 +C19520 InChI InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+ C24H20N4O 0 Marvin 26.1 7 2026-09-18 +C19520 InChIKey RCTGMCJBQGBLKT-PAMTUDGESA-N Marvin 26.1 7 2026-09-18 +C19521 SMILE [Cl-].NNC([O-])=[NH2+] CH5ClN3O -1 Marvin 26.1 7 2026-09-18 +C19521 InChI InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H/p-1 CH5ClN3O -1 Marvin 26.1 7 2026-09-18 +C19521 InChIKey XHQYBDSXTDXSHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19523 SMILE [Na+].O=[Cl-]=O ClNaO2 0 Marvin 26.1 7 2026-09-18 +C19523 InChI InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 ClNaO2 0 Marvin 26.1 7 2026-09-18 +C19523 InChIKey UKLNMMHNWFDKNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19524 SMILE O=C1CCC(=O)O1 C4H4O3 0 Marvin 26.1 7 2026-09-18 +C19524 InChI InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 C4H4O3 0 Marvin 26.1 7 2026-09-18 +C19524 InChIKey RINCXYDBBGOEEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19525 SMILE Oc1ccc2ccccc2c1\N=N\c1ccccc1 C16H12N2O 0 Marvin 26.1 7 2026-09-18 +C19525 InChI InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+ C16H12N2O 0 Marvin 26.1 7 2026-09-18 +C19525 InChIKey MRQIXHXHHPWVIL-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C19526 SMILE Cc1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1 C18H16N2O 0 Marvin 26.1 7 2026-09-18 +C19526 InChI InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+ C18H16N2O 0 Marvin 26.1 7 2026-09-18 +C19526 InChIKey JBTHDAVBDKKSRW-FMQUCBEESA-N Marvin 26.1 7 2026-09-18 +C19527 SMILE Oc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1 C22H16N4O 0 Marvin 26.1 7 2026-09-18 +C19527 InChI InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+ C22H16N4O 0 Marvin 26.1 7 2026-09-18 +C19527 InChIKey FHNINJWBTRXEBC-QSZPNPOGSA-N Marvin 26.1 7 2026-09-18 +C19528 SMILE Nc1ccc(\N=N\c2cccc3ccccc23)c(N)c1 C16H14N4 0 Marvin 26.1 7 2026-09-18 +C19528 InChI InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+ C16H14N4 0 Marvin 26.1 7 2026-09-18 +C19528 InChIKey AHWMWMNEYBHQNL-FMQUCBEESA-N Marvin 26.1 7 2026-09-18 +C19529 SMILE CCNc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1 C24H21N5 0 Marvin 26.1 7 2026-09-18 +C19529 InChI InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+ C24H21N5 0 Marvin 26.1 7 2026-09-18 +C19529 InChIKey VKWNTWQXVLKCSG-ZDXBJJIESA-N Marvin 26.1 7 2026-09-18 +C19530 SMILE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 +C19530 InChI InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 +C19530 InChIKey ASWVTGNCAZCNNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19531 SMILE [Na+].[Na+].Oc1ccc2cc(ccc2c1\N=N\c1ccc(cc1)S([O-])(=O)=O)S([O-])(=O)=O C16H10N2Na2O7S2 0 Marvin 26.1 7 2026-09-18 +C19531 InChI InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;; C16H10N2Na2O7S2 0 Marvin 26.1 7 2026-09-18 +C19531 InChIKey OIQPTROHQCGFEF-QIKYXUGXSA-L Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 +C19537 InChI InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2 C12H22O6 0 Marvin 26.1 7 2026-09-18 +C19537 InChIKey UMILHIMHKXVDGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19538 SMILE Cc1coc2c(C)cc3C(C)=CC(=O)Oc3c12 C14H12O3 0 Marvin 26.1 7 2026-09-18 +C19538 InChI InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3 C14H12O3 0 Marvin 26.1 7 2026-09-18 +C19538 InChIKey ZARUKNQGJBWWBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19539 SMILE Cc1cc(C)c(N)cc1C C9H13N 0 Marvin 26.1 7 2026-09-18 +C19539 InChI InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3 C9H13N 0 Marvin 26.1 7 2026-09-18 +C19539 InChIKey BMIPMKQAAJKBKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19540 SMILE Cc1cc(C)c(N)c(C)c1 C9H13N 0 Marvin 26.1 7 2026-09-18 +C19540 InChI InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3 C9H13N 0 Marvin 26.1 7 2026-09-18 +C19540 InChIKey KWVPRPSXBZNOHS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 +C19676 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C19676 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 +C19677 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 +C19677 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +C19677 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 +C19678 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +C19678 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +C19678 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-18 +C19679 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-18 +C19679 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +C19679 InChIKey DCNMIDLYWOTSGK-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +C19680 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-18 +C19680 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-18 +C19680 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19681 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-18 +C19681 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-18 +C19681 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19682 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C19682 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +C19682 InChIKey VYSXESTVCZRDBA-LNGKRSAJSA-H Marvin 26.1 7 2026-09-18 +C19683 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C19683 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C19683 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 +C19684 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC(O)C1O C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C19684 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15?,16-,19?,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C19684 InChIKey FZYRZXMIVBMRTC-JKRHTJORSA-I Marvin 26.1 7 2026-09-18 +C19685 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 +C19685 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 +C19685 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 +C19686 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +C19686 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +C19686 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C19687 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C19687 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +C19687 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +C19688 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 +C19688 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 +C19688 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19689 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 +C19689 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 +C19689 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +C19690 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 +C19690 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 +C19690 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +C19691 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C18H31NO2S 0 Marvin 26.1 7 2026-09-18 +C19691 InChI InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 C18H31NO2S 0 Marvin 26.1 7 2026-09-18 +C19691 InChIKey SYSLNQMKLROGCL-BCYUYYMPSA-N Marvin 26.1 7 2026-09-18 +C19693 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +C19693 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +C19693 InChIKey HBMHMFJOSVCMFQ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C19694 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 +C19694 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 +C19694 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +C19697 SMILE OCl ClHO 0 Marvin 26.1 7 2026-09-18 +C19697 InChI InChI=1S/ClHO/c1-2/h2H ClHO 0 Marvin 26.1 7 2026-09-18 +C19697 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19698 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 +C19698 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 +C19698 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C19699 SMILE [O-]C1=NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +C19699 InChI InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/p-1 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +C19699 InChIKey ZGCSNRKSJLVANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19700 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +C19700 InChI InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/p-1/t12-,21-,22+,23-,26-/m1/s1 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +C19700 InChIKey NNPBOGAWNUIKAO-RJZBGXQMSA-M Marvin 26.1 7 2026-09-18 +C19701 SMILE CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +C19701 InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/p-1/t13-,22-,23-,24-,27-/m1/s1 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +C19701 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-M Marvin 26.1 7 2026-09-18 +C19702 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 +C19702 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 +C19702 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-18 +C19703 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 +C19703 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 +C19703 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-18 +C19704 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(CC(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 +C19704 InChI InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1 C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 +C19704 InChIKey QUHVVVWAQMRCSJ-IXXPHHLHSA-L Marvin 26.1 7 2026-09-18 +C19705 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(C(=O)C(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 +C19705 InChI InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 +C19705 InChIKey RHKAAOSSVJEZNU-LHYWXDRZSA-L Marvin 26.1 7 2026-09-18 +C19706 SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C19706 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +C19706 InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +C19707 SMILE CC(C)(O)[C@@H]1Cc2c(O1)ccc1C=CC(=O)Oc21 C14H14O4 0 Marvin 26.1 7 2026-09-18 +C19707 InChI InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 C14H14O4 0 Marvin 26.1 7 2026-09-18 +C19707 InChIKey YRAQEMCYCSSHJG-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +C19708 SMILE C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +C19708 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19708 InChIKey YONHOSLUBQJXPR-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 +C19711 SMILE C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +C19711 InChI InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C19711 InChIKey QRPWLSKPROEDAH-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 +C19712 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-18 +C19712 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-18 +C19712 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +C19714 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +C19714 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-18 +C19714 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 +C19715 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +C19715 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +C19715 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +C19716 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C19716 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C19716 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +C19717 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 +C19717 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 +C19717 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +C19719 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +C19719 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +C19719 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +C19720 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +C19720 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +C19720 InChIKey WXBLSQNZKMJACT-PIRUYWTCSA-F Marvin 26.1 7 2026-09-18 +C19721 SMILE Oc1ccc([nH]1)C([O-])=O C5H4NO3 -1 Marvin 26.1 7 2026-09-18 +C19721 InChI InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-18 +C19721 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19724 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 +C19724 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 +C19724 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +C19725 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +C19725 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +C19725 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-18 +C19726 SMILE CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +C19726 InChI InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C19726 InChIKey LEWIUXKKQXGQRR-XCEZYFHXSA-N Marvin 26.1 7 2026-09-18 +C19727 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +C19727 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +C19727 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19728 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H40O 0 Marvin 26.1 7 2026-09-18 +C19728 InChI InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H40O 0 Marvin 26.1 7 2026-09-18 +C19728 InChIKey DFMMVLFMMAQXHZ-DOKBYWHISA-N Marvin 26.1 7 2026-09-18 +C19729 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=O C10H12O2 0 Marvin 26.1 7 2026-09-18 +C19729 InChI InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+ C10H12O2 0 Marvin 26.1 7 2026-09-18 +C19729 InChIKey PPJGVKZRXCHMCC-LNFQZQFXSA-N Marvin 26.1 7 2026-09-18 +C19730 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C20H24O2 0 Marvin 26.1 7 2026-09-18 +C19730 InChI InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C20H24O2 0 Marvin 26.1 7 2026-09-18 +C19730 InChIKey YHCIKUXPWFLCFN-QHUUTLAPSA-N Marvin 26.1 7 2026-09-18 +C19731 SMILE CC1=C(C=O)C(C)(C)C[C@H](O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C19731 InChI InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +C19731 InChIKey SWPMTVXRLXPNDP-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +C19732 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C19732 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C19732 InChIKey NTWLPZMPTFQYQI-FLZFTVBESA-N Marvin 26.1 7 2026-09-18 +C19733 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C19733 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C19733 InChIKey ZEGUWBQDYDXBNS-FVFJQADASA-N Marvin 26.1 7 2026-09-18 +C19734 SMILE C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C19734 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19734 InChIKey SPCXZDDGSGTVAW-XIDUGBJDSA-N Marvin 26.1 7 2026-09-18 +C19735 SMILE CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +C19735 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19735 InChIKey YMBFCQPIMVLNIU-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 +C19736 SMILE CC(C)=CCC[C@]1(C)[C@@H]2CC3[C@@H](C2)C13C C15H24 0 Marvin 26.1 7 2026-09-18 +C19736 InChI InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13?,14+,15?/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19736 InChIKey KWFJIXPIFLVMPM-HTXFPXQUSA-N Marvin 26.1 7 2026-09-18 +C19737 SMILE CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +C19737 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19737 InChIKey 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InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H58 0 Marvin 26.1 7 2026-09-18 +C19759 InChIKey ATCICVFRSJQYDV-IFJQPPEWSA-N Marvin 26.1 7 2026-09-18 +C19760 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +C19760 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +C19760 InChIKey VWFJDQUYCIWHTN-FBXUGWQNSA-K Marvin 26.1 7 2026-09-18 +C19761 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-18 +C19761 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-18 +C19761 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-18 +C19762 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-18 +C19762 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-18 +C19762 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-18 +C19763 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 +C19763 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 +C19763 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-18 +C19764 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C\C=C(/C)\C=C\C=C(\C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-18 +C19764 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H60 0 Marvin 26.1 7 2026-09-18 +C19764 InChIKey BIWLELKAFXRPDE-LMARSQGMSA-N Marvin 26.1 7 2026-09-18 +C19765 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-18 +C19765 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 +C19765 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-18 +C19766 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 +C19766 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 +C19766 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +C19767 SMILE CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +C19767 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 +C19767 InChIKey OLFAGKNOXHVNHG-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +C19768 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 +C19768 InChI InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 +C19768 InChIKey IYSNPOMTKFZDHZ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +C19769 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-18 +C19769 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-18 +C19769 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-18 +C19770 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +C19770 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +C19770 InChIKey NMEMTQKUEVNSPV-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 +C19771 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 +C19771 InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20?,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 +C19771 InChIKey NFWZJXFBUKDGOX-CAXDFTLSSA-H Marvin 26.1 7 2026-09-18 +C19772 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +C19772 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +C19772 InChIKey WADQQVAMGZIDFQ-ZMDJJFASSA-L Marvin 26.1 7 2026-09-18 +C19773 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C19773 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C19773 InChIKey QIGJYVCQYDKYDW-LBGGPIGOSA-N Marvin 26.1 7 2026-09-18 +C19774 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-18 +C19774 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-18 +C19774 InChIKey VKSIIEJIUCAGDU-INGYFCGZSA-M Marvin 26.1 7 2026-09-18 +C19775 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C19775 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +C19775 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-18 +C19776 SMILE OP([O-])(=O)OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C5H6O11P2 -2 Marvin 26.1 7 2026-09-18 +C19777 SMILE [NH3+][C@H]1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +C19777 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 +C19777 InChIKey QJPWUUJVYOJNMH-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +C19778 SMILE [O-]C(=N)[C@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +C19778 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +C19778 InChIKey BRYCUMKDWMEGMK-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +C19779 SMILE [NH3+]CCC(O)=N C3H9N2O 1 Marvin 26.1 7 2026-09-18 +C19779 InChI InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C3H9N2O 1 Marvin 26.1 7 2026-09-18 +C19779 InChIKey RSDOASZYYCOXIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C19780 SMILE [O-]C(=O)[C@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +C19780 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +C19780 InChIKey JSSXHAMIXJGYCS-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +C19781 SMILE [O-]C(=N)[C@@H]1CCC[NH2+]1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 +C19781 InChI InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 +C19781 InChIKey VLJNHYLEOZPXFW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C19782 SMILE [O-]C(=N)[C@@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +C19782 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +C19782 InChIKey BRYCUMKDWMEGMK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C19783 SMILE [O-]C(=O)[C@@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +C19783 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +C19783 InChIKey JSSXHAMIXJGYCS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C19784 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +C19784 InChI InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/p-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +C19784 InChIKey MRKTUVZZZRUSQR-JPUVNKLSSA-M Marvin 26.1 7 2026-09-18 +C19785 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C19H34N8O8 0 Marvin 26.1 7 2026-09-18 +C19785 InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 C19H34N8O8 0 Marvin 26.1 7 2026-09-18 +C19785 InChIKey NRAUADCLPJTGSF-VLSXYIQESA-N Marvin 26.1 7 2026-09-18 +C19786 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-18 +C19786 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-18 +C19786 InChIKey AJUBASUIRHJEOK-AQLSXGMYSA-O Marvin 26.1 7 2026-09-18 +C19787 SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 +C19787 InChI InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 +C19787 InChIKey GXYLOXCSJFJFKA-IOSLPCCCSA-N Marvin 26.1 7 2026-09-18 +C19788 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C19788 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C19788 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19789 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-18 +C19789 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-18 +C19789 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19790 SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 +C19791 SMILE OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +C19791 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +C19791 InChIKey RJDBNSZFZDWPFL-CECBSOHTSA-K Marvin 26.1 7 2026-09-18 +C19792 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 +C19792 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 +C19792 InChIKey DDXCFDOPXBPUJC-CECBSOHTSA-M Marvin 26.1 7 2026-09-18 +C19793 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-18 +C19793 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-18 +C19793 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-18 +C19794 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +C19794 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +C19794 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-18 +C19795 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 +C19795 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 +C19795 InChIKey CNYVJTJLUKKCGM-RGGGOQHISA-N Marvin 26.1 7 2026-09-18 +C19796 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +C19796 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +C19796 InChIKey MCTZMXCUYPDYNE-AHHFARBASA-N Marvin 26.1 7 2026-09-18 +C19797 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-18 +C19797 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-18 +C19797 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-18 +C19798 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-18 +C19798 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-18 +C19798 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-18 +C19799 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 +C19799 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 +C19799 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-18 +C19800 SMILE OCc1cccc(Oc2ccccc2)c1 C13H12O2 0 Marvin 26.1 7 2026-09-18 +C19800 InChI InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C13H12O2 0 Marvin 26.1 7 2026-09-18 +C19800 InChIKey KGANAERDZBAECK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19801 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)C2C1)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC4 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19801 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22?,23?,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19801 InChIKey MCSMMGJCXCBSKD-KTLHYBCNSA-N Marvin 26.1 7 2026-09-18 +C19802 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H](NC([*])=O)C(=O)N[*] C12H19N3O8 0 Marvin 26.1 7 2026-09-18 +C19803 SMILE C[C@@H](O)[C@H](NC([*])=O)C(=O)N[*] C5H8N2O3 0 Marvin 26.1 7 2026-09-18 +C19804 SMILE C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](NC([*])=O)C(=O)N[*] C13H21N3O8 0 Marvin 26.1 7 2026-09-18 +C19805 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-18 +C19805 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-18 +C19805 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-18 +C19806 SMILE [O-]C(=O)CC(CC([O-])=O)C([O-])=O C6H5O6 -3 Marvin 26.1 7 2026-09-18 +C19806 InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O6 -3 Marvin 26.1 7 2026-09-18 +C19806 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C19807 SMILE COc1cc(cc(OC)c1OC)C1=CC(=O)c2c(O)cc([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C19807 InChI InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +C19807 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19808 SMILE COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O8 0 Marvin 26.1 7 2026-09-18 +C19808 InChI InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H18O8 0 Marvin 26.1 7 2026-09-18 +C19808 InChIKey LPRNQMUKVDHCFX-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 +C19809 SMILE [O-]C(=N)[C@@H]1CCCC[NH2+]1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +C19809 InChI InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +C19809 InChIKey XIMBESZRBTVIOD-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +C19810 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +C19810 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C19810 InChIKey NIRMOOCHGJGPKG-RKOGWWSCSA-N Marvin 26.1 7 2026-09-18 +C19811 SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C29H39O2 0 Marvin 26.1 7 2026-09-18 +C19812 SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)C=O C14H17O 0 Marvin 26.1 7 2026-09-18 +C19813 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +C19813 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +C19813 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-18 +C19814 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +C19814 InChI InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C19814 InChIKey DTIVNEHSCKVQIB-IYWMVGAKSA-N Marvin 26.1 7 2026-09-18 +C19815 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C19815 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C19815 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-18 +C19816 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@H](C)[C@H]2CCC(=C)C=C12 C20H32 0 Marvin 26.1 7 2026-09-18 +C19816 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C19816 InChIKey DTMNMDQQDKQKIE-INDMIFKZSA-N Marvin 26.1 7 2026-09-18 +C19817 SMILE C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3 C20H34O 0 Marvin 26.1 7 2026-09-18 +C19817 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +C19817 InChIKey FZSRMADKTOBCNT-LZHQGQFHSA-N Marvin 26.1 7 2026-09-18 +C19818 SMILE CC(C)C1CCC(=C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 +C19818 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C10H16 0 Marvin 26.1 7 2026-09-18 +C19818 InChIKey LFJQCDVYDGGFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19819 SMILE C[C@H](CCC=C(C)C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +C19819 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22?,24?,25?,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19819 InChIKey WSPRAEIJBDUDRX-UPBIWNDXSA-N Marvin 26.1 7 2026-09-18 +C19820 SMILE CC(C)=CCC\C(C)=C1\CC[C@@]2(C)C1CCC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +C19820 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23?,24?,25?,26-,28-,29-,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19820 InChIKey CKYVHRSYUPJCLG-BIUZNXKKSA-N Marvin 26.1 7 2026-09-18 +C19821 SMILE OCC1(O)OCC=CC1=O C6H8O4 0 Marvin 26.1 7 2026-09-18 +C19821 InChI InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C6H8O4 0 Marvin 26.1 7 2026-09-18 +C19821 InChIKey FUJVJJBVXLPRQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19822 SMILE OC[C@H]1OCC(=O)C(O)=C1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +C19822 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +C19822 InChIKey XUKJGZOHRVCEJL-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C19823 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C19823 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C19823 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-18 +C19824 SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +C19825 SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +C19826 SMILE OC[C@@H]1CC(=O)C(O)=CO1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +C19826 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +C19826 InChIKey ZXCYXCIWKAILMP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +C19827 SMILE CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C19827 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 +C19827 InChIKey HHZKKFXQEIBVEV-CXXUKANQSA-M Marvin 26.1 7 2026-09-18 +C19828 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 +C19828 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +C19828 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-18 +C19829 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 +C19829 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +C19829 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-18 +C19830 SMILE [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 +C19830 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 +C19830 InChIKey XBTXTLKLSHACSS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +C19831 SMILE [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 +C19831 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 +C19831 InChIKey AQGCSVBPRRQXIN-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +C19832 SMILE C[C@@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +C19832 InChI InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26-,27-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19832 InChIKey DGAGPZOBTQYNRE-NQCQTZSJSA-N Marvin 26.1 7 2026-09-18 +C19833 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19833 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19833 InChIKey QMUXVPRGNJLGRT-PNTWTTAKSA-N Marvin 26.1 7 2026-09-18 +C19834 SMILE CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H50 0 Marvin 26.1 7 2026-09-18 +C19834 InChI InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 +C19834 InChIKey SEXOMBPXHYAKHY-YCJSVCQFSA-N Marvin 26.1 7 2026-09-18 +C19835 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +C19835 InChI InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19835 InChIKey CIDHBCQEXDUWEB-HJSIMFEZSA-N Marvin 26.1 7 2026-09-18 +C19836 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C19836 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +C19836 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-18 +C19837 SMILE [O-]C(=O)c1c[nH]c2ccccc12 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +C19837 InChI InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +C19837 InChIKey KMAKOBLIOCQGJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19838 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +C19838 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +C19838 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-18 +C19839 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 +C19839 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 +C19839 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-18 +C19840 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-18 +C19840 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-18 +C19840 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-18 +C19841 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-18 +C19841 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-18 +C19841 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-18 +C19843 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +C19843 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +C19843 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +C19844 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 +C19844 InChI InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 +C19844 InChIKey LLMLSUSAKZVFOA-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 +C19845 SMILE [O-]C(=O)CCCCCC(=O)S[*] C7H10O3S -1 Marvin 26.1 7 2026-09-18 +C19846 SMILE COC(=O)CCCCCC(=O)S[*] C8H13O3S 0 Marvin 26.1 7 2026-09-18 +C19848 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 +C19848 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 +C19848 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-18 +C19850 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +C19850 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +C19850 InChIKey SYTZKXOAVUXHFS-MFXOAIQNSA-O Marvin 26.1 7 2026-09-18 +C19851 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 +C19851 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 +C19851 InChIKey NPSPRYXPOGPCPM-KEOHHSTQSA-L Marvin 26.1 7 2026-09-18 +C19852 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +C19852 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +C19852 InChIKey NTXGVHCCXVHYCL-RTRZQXHFSA-K Marvin 26.1 7 2026-09-18 +C19854 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 +C19854 InChI InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 +C19854 InChIKey BZESDHPZHQIIGZ-LNZPCPEVSA-K Marvin 26.1 7 2026-09-18 +C19855 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +C19855 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +C19855 InChIKey USQFNTGHPUIHAS-KQIVHAJBSA-L Marvin 26.1 7 2026-09-18 +C19856 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +C19856 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +C19856 InChIKey HHYLATBINJGPSB-DJAXFCFISA-L Marvin 26.1 7 2026-09-18 +C19857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +C19857 InChI InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +C19857 InChIKey XFMBRXXBELNQLT-OAHMHHMFSA-K Marvin 26.1 7 2026-09-18 +C19863 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H52O2 0 Marvin 26.1 7 2026-09-18 +C19863 InChI InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +C19863 InChIKey YDNYDUBBAZTLTQ-LIVJDELJSA-N Marvin 26.1 7 2026-09-18 +C19864 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 +C19864 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 +C19864 InChIKey RLLPVAHGXHCWKJ-PKOBYXMFSA-N Marvin 26.1 7 2026-09-18 +C19865 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C42H67O14 -1 Marvin 26.1 7 2026-09-18 +C19865 InChI InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 C42H67O14 -1 Marvin 26.1 7 2026-09-18 +C19865 InChIKey OKIHRVKXRCAJFQ-AHBDIROXSA-M Marvin 26.1 7 2026-09-18 +C19866 SMILE CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C39H69N2O18 0 Marvin 26.1 7 2026-09-18 +C19867 SMILE C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C26H33O9 -1 Marvin 26.1 7 2026-09-18 +C19867 InChI InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 C26H33O9 -1 Marvin 26.1 7 2026-09-18 +C19867 InChIKey ZVGODNZUEWDIPM-YXRLTKITSA-M Marvin 26.1 7 2026-09-18 +C19868 SMILE C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C32H44O14 0 Marvin 26.1 7 2026-09-18 +C19868 InChI InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1 C32H44O14 0 Marvin 26.1 7 2026-09-18 +C19868 InChIKey QBZWPZHDUZGTLS-IIDMIUPYSA-N Marvin 26.1 7 2026-09-18 +C19869 SMILE C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C32H43O14 -1 Marvin 26.1 7 2026-09-18 +C19869 InChI InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 C32H43O14 -1 Marvin 26.1 7 2026-09-18 +C19869 InChIKey VULLCGFNYWDRHL-YJOFKXFJSA-M Marvin 26.1 7 2026-09-18 +C19870 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C88H138O35P2 -4 Marvin 26.1 7 2026-09-18 +C19870 InChI InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 C88H138O35P2 -4 Marvin 26.1 7 2026-09-18 +C19870 InChIKey RIYSMWRELQLQLB-JFOSXXDBSA-J Marvin 26.1 7 2026-09-18 +C19872 SMILE CC1=NC=C(CN=C[O-])C(=[NH2+])[N-]1 C7H9N4O -1 Marvin 26.1 7 2026-09-18 +C19872 InChI InChI=1S/C7H9N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H2-,8,9,10,11,12)/q-1 C7H9N4O -1 Marvin 26.1 7 2026-09-18 +C19872 InChIKey ROONIIHRPLCJLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19873 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 +C19873 InChI InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19?,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 +C19873 InChIKey GIHKVCBPOTYEGP-ONRHPJNDSA-N Marvin 26.1 7 2026-09-18 +C19874 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-18 +C19874 InChI InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19?,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O7 0 Marvin 26.1 7 2026-09-18 +C19874 InChIKey WPKOZIBAIWHRJZ-OCTQOMDMSA-N Marvin 26.1 7 2026-09-18 +C19875 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +C19875 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +C19875 InChIKey CYXUODONHIAJMC-SGONGESZSA-E Marvin 26.1 7 2026-09-18 +C19876 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 +C19876 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 +C19876 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-18 +C19877 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 +C19877 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 +C19877 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-18 +C19878 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C19878 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C19878 InChIKey SDADNVAZGVDAIM-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 +C19879 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +C19879 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +C19879 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-18 +C19880 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C19880 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C19880 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 +C19881 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 +C19881 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 +C19881 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-18 +C19882 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C19882 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +C19882 InChIKey SDADNVAZGVDAIM-NNPWBXLPSA-L Marvin 26.1 7 2026-09-18 +C19883 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C89H157N3O40P2 -6 Marvin 26.1 7 2026-09-18 +C19883 InChI InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-6/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1 C89H157N3O40P2 -6 Marvin 26.1 7 2026-09-18 +C19883 InChIKey QIVGFRSPDCVBFZ-FMIAHSSQSA-H Marvin 26.1 7 2026-09-18 +C19884 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C73H135N3O26P2 -4 Marvin 26.1 7 2026-09-18 +C19884 InChI InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-4/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1 C73H135N3O26P2 -4 Marvin 26.1 7 2026-09-18 +C19884 InChIKey TYGQMXOPLFWYPM-ISFHUDAKSA-J Marvin 26.1 7 2026-09-18 +C19885 SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +C19886 SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7 -2 Marvin 26.1 7 2026-09-18 +C19887 SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10P -3 Marvin 26.1 7 2026-09-18 +C19888 SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6 -1 Marvin 26.1 7 2026-09-18 +C19889 SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5 0 Marvin 26.1 7 2026-09-18 +C19890 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 +C19890 InChI InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-6/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1 C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 +C19890 InChIKey LXMYMRJTVHRJDS-QKIYZXJESA-H Marvin 26.1 7 2026-09-18 +C19891 SMILE O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +C19891 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +C19891 InChIKey CDAISMWEOUEBRE-LKPKBOIGSA-N Marvin 26.1 7 2026-09-18 +C19892 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H46O 0 Marvin 26.1 7 2026-09-18 +C19892 InChI InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C35H46O 0 Marvin 26.1 7 2026-09-18 +C19892 InChIKey FTQSFEZUHZHOAT-BRZOAGJPSA-N Marvin 26.1 7 2026-09-18 +C19893 SMILE CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +C19893 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C19893 InChIKey WMOPMQRJLLIEJV-DOMZBBRYSA-N Marvin 26.1 7 2026-09-18 +C19894 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 +C19894 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-18 +C19894 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-18 +C19895 SMILE COc1ccc(cc1)C1CC(=O)c2ccccc2O1 C16H14O3 0 Marvin 26.1 7 2026-09-18 +C19895 InChI InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3 C16H14O3 0 Marvin 26.1 7 2026-09-18 +C19895 InChIKey QIUYUYOXCGBABP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19896 SMILE Oc1ccc(cc1)C1CC(=O)c2ccccc2O1 C15H12O3 0 Marvin 26.1 7 2026-09-18 +C19896 InChI InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 C15H12O3 0 Marvin 26.1 7 2026-09-18 +C19896 InChIKey ZLHVIYHWWQYJID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19897 SMILE OC1=NCC\C(=C2\NC(=[NH2+])N=C2[O-])c2cc[nH]c12 C11H11N5O2 0 Marvin 26.1 7 2026-09-18 +C19897 InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6- C11H11N5O2 0 Marvin 26.1 7 2026-09-18 +C19897 InChIKey JYRJOQGKGMHTOO-VURMDHGXSA-N Marvin 26.1 7 2026-09-18 +C19898 SMILE O[C@@]12CC\C=C\CCCC[NH+]3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCC[NH+]4[C@@H]21)C3 C36H46N4O 2 Marvin 26.1 7 2026-09-18 +C19898 InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/p+2/b4-1+,13-7-/t26-,30-,34+,35-,36-/m0/s1 C36H46N4O 2 Marvin 26.1 7 2026-09-18 +C19898 InChIKey FUCSLKWLLSEMDQ-SHIWRGCWSA-P Marvin 26.1 7 2026-09-18 +C19899 SMILE COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)[C@@H](OC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](C(C)C)[NH+](C)C)C(C)C)C(C)C C45H68N6O9 0 Marvin 26.1 7 2026-09-18 +C19899 InChI InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32?,33-,36-,37-,38-,39-/m0/s1 C45H68N6O9 0 Marvin 26.1 7 2026-09-18 +C19899 InChIKey LQKSHSFQQRCAFW-CTESYDLCSA-N Marvin 26.1 7 2026-09-18 +C19900 SMILE CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C C27H40O4 0 Marvin 26.1 7 2026-09-18 +C19900 InChI InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1 C27H40O4 0 Marvin 26.1 7 2026-09-18 +C19900 InChIKey ADWFEADZGIHPDE-VYGQJASISA-N Marvin 26.1 7 2026-09-18 +C19901 SMILE C\C(CC\C=C(/C)CCC1=C(C)CCCC1(C)C)=C/CCC1=CC(=O)OC1O C25H38O3 0 Marvin 26.1 7 2026-09-18 +C19901 InChI InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+ C25H38O3 0 Marvin 26.1 7 2026-09-18 +C19901 InChIKey JPWPYTMXSXYUPG-QZPYEDBESA-N Marvin 26.1 7 2026-09-18 +C19902 SMILE CC(C)[C@H]1CC(O)O[C@H](C1)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O7 0 Marvin 26.1 7 2026-09-18 +C19902 InChI InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 C29H48O7 0 Marvin 26.1 7 2026-09-18 +C19902 InChIKey IRHVLQMEQPABHG-GHFTVTFTSA-N Marvin 26.1 7 2026-09-18 +C19903 SMILE CC(C)CCC(=C)COC(=O)[C@@H](O)C\C=C/C[C@H]1O[C@@H]2C[C@H](OC(=O)\C=C/C=C/C[C@@H]3C[C@@H](O)[C@H](C)[C@@H](O3)\C=C(/C)\C=C/C\C=C\2)[C@]1(C)CO C41H60O9 0 Marvin 26.1 7 2026-09-18 +C19903 InChI InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9-,17-10+,20-12-,29-23+/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1 C41H60O9 0 Marvin 26.1 7 2026-09-18 +C19903 InChIKey XYYABYHBQHRGAT-QMGAAPKKSA-N Marvin 26.1 7 2026-09-18 +C19904 SMILE C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC([O-])=N2)OC(=O)\C=C(C)/CC\C=C/1 C20H28NO5S -1 Marvin 26.1 7 2026-09-18 +C19904 InChI InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/p-1/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1 C20H28NO5S -1 Marvin 26.1 7 2026-09-18 +C19904 InChIKey NSHPHXHGRHSMIK-JRIKCGFMSA-M Marvin 26.1 7 2026-09-18 +C19905 SMILE COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 C19H20N2O2 0 Marvin 26.1 7 2026-09-18 +C19905 InChI InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ C19H20N2O2 0 Marvin 26.1 7 2026-09-18 +C19905 InChIKey RPYWXZCFYPVCNQ-RVDMUPIBSA-N Marvin 26.1 7 2026-09-18 +C19907 SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-18 +C19907 InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-18 +C19907 InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19908 SMILE CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C19908 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19908 InChIKey WLNGPDPILFYWKF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C19909 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +C19909 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +C19909 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 +C19910 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +C19910 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11-/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +C19910 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-L Marvin 26.1 7 2026-09-18 +C19911 SMILE [O-]C(=O)C[NH2+]CC([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +C19911 InChI InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +C19911 InChIKey NBZBKCUXIYYUSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19912 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OCC(CO[*])O[*] C25H41NO7P -1 Marvin 26.1 7 2026-09-18 +C19913 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCOP([O-])([O-])=O C22H36NO5P -2 Marvin 26.1 7 2026-09-18 +C19913 InChI InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H36NO5P -2 Marvin 26.1 7 2026-09-18 +C19913 InChIKey PZPHIQQEQWCEGG-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 +C19914 SMILE CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)C([NH3+])(CO)C([O-])=O C21H39NO6 0 Marvin 26.1 7 2026-09-18 +C19914 InChI InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 C21H39NO6 0 Marvin 26.1 7 2026-09-18 +C19914 InChIKey ZZIKIHCNFWXKDY-GNTQXERDSA-N Marvin 26.1 7 2026-09-18 +C19915 SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 +C19915 InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 +C19915 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19916 SMILE CC(C)(Cl)[C@H](Br)CCC(Cl)(CBr)C(Cl)=C C10H15Br2Cl3 0 Marvin 26.1 7 2026-09-18 +C19916 InChI InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1 C10H15Br2Cl3 0 Marvin 26.1 7 2026-09-18 +C19916 InChIKey OVLCIYBVQSJPKK-PSASIEDQSA-N Marvin 26.1 7 2026-09-18 +C19917 SMILE C[C@H]1C\C(C)=C\C=C/C(=O)O[C@@H](Cc2nc(cs2)[C@@H](C)C[C@@H]([NH3+])CC(=O)O1)\C=C(/C)\C=C\C(\C)=C\C[NH+](C)C C31H47N3O4S 2 Marvin 26.1 7 2026-09-18 +C19917 InChI InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/p+2/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1 C31H47N3O4S 2 Marvin 26.1 7 2026-09-18 +C19917 InChIKey DSPNTLCJTJBXTD-IRNRRZNASA-P Marvin 26.1 7 2026-09-18 +C19918 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +C19918 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C19918 InChIKey MLVSYGCURCOSKP-FXCPCPCLSA-N Marvin 26.1 7 2026-09-18 +C19919 SMILE [Cl-].Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N C20H19ClN4 0 Marvin 26.1 7 2026-09-18 +C19919 InChI InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H C20H19ClN4 0 Marvin 26.1 7 2026-09-18 +C19919 InChIKey OARRHUQTFTUEOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19920 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 +C19920 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H54O2 0 Marvin 26.1 7 2026-09-18 +C19920 InChIKey HNYJHQMUSVNWPV-DRCJTWAYSA-N Marvin 26.1 7 2026-09-18 +C19921 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +C19921 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-18 +C19921 InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N Marvin 26.1 7 2026-09-18 +C19928 SMILE OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C(\[S-])=C(/S)c1[c-]nc2[N-]C(=[NH2+])N=C([O-])c2n1 C20H18N10O13P2S2 -6 Marvin 26.1 7 2026-09-18 +C19928 InChI InChI=1S/C20H21N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h4,6-7,10-11,18,31-33H,2-3H2,(H8-2,21,22,23,25,26,27,28,29,34,35,36,37,38,39,46,47)/q-3/p-3/t6?,7-,10-,11-,18-/m1/s1 C20H18N10O13P2S2 -6 Marvin 26.1 7 2026-09-18 +C19928 InChIKey ZOJDJMQWUMTPCQ-CQMDFURTSA-K Marvin 26.1 7 2026-09-18 +C19929 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C19929 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +C19929 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C19930 SMILE CC(C)(C)C12COP(=S)(OC1)OC2 C8H15O3PS 0 Marvin 26.1 7 2026-09-18 +C19930 InChI InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3 C8H15O3PS 0 Marvin 26.1 7 2026-09-18 +C19930 InChIKey VTBHBNXGFPTBJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19931 SMILE C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C19931 InChI InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +C19931 InChIKey XIMPCXFLDSKALH-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 +C19932 SMILE C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +C19932 InChI InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +C19932 InChIKey GDXJMOGWONJRHL-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 +C19933 SMILE COC1=C(CO)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H24O4 0 Marvin 26.1 7 2026-09-18 +C19933 InChI InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+ C18H24O4 0 Marvin 26.1 7 2026-09-18 +C19933 InChIKey FAKIZFXTXMMNRM-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 +C19934 SMILE COC1=C(C=O)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H22O4 0 Marvin 26.1 7 2026-09-18 +C19934 InChI InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C18H22O4 0 Marvin 26.1 7 2026-09-18 +C19934 InChIKey KINNIEOBQSTCFI-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 +C19935 SMILE [N-]=[N+]=[N-] N3 -1 Marvin 26.1 7 2026-09-18 +C19935 InChI InChI=1S/N3/c1-3-2/q-1 N3 -1 Marvin 26.1 7 2026-09-18 +C19935 InChIKey IVRMZWNICZWHMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19936 SMILE CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C19936 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +C19936 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-18 +C19937 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C19937 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C19937 InChIKey YONQBPOWOZLKHS-HLGVZOAESA-M Marvin 26.1 7 2026-09-18 +C19938 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)CC123 C15H24O 0 Marvin 26.1 7 2026-09-18 +C19938 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15?/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C19938 InChIKey UUWZJPBRBCIXLA-HJIFLFLRSA-N Marvin 26.1 7 2026-09-18 +C19939 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)CC123 C15H22O 0 Marvin 26.1 7 2026-09-18 +C19939 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15?/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +C19939 InChIKey JWMGZDVPJPOYGL-HJIFLFLRSA-N Marvin 26.1 7 2026-09-18 +C19942 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C19942 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +C19942 InChIKey UBUHIKQRNDOKCZ-JABDUKPASA-N Marvin 26.1 7 2026-09-18 +C19943 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +C19943 InChI InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +C19943 InChIKey UKAIYBGRLWQHDQ-KWRVYEIKSA-N Marvin 26.1 7 2026-09-18 +C19944 SMILE Cc1ccc(O)cc1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +C19944 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +C19944 InChIKey ZWXONJFCJAGEBA-BXWFABGCSA-N Marvin 26.1 7 2026-09-18 +C19945 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C19945 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/b4-3-/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C19945 InChIKey IFFFDKYRRUVOFP-KIOIQADTSA-H Marvin 26.1 7 2026-09-18 +C19946 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC=O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C19946 InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/b4-3-/t18-,22-,23-,24+,28-/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +C19946 InChIKey XYGQIZWAZKPGNV-ZVEAYUPDSA-I Marvin 26.1 7 2026-09-18 +C19947 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C19947 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C19947 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 +C19948 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C19948 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +C19948 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-18 +C19949 SMILE Oc1nc(ccc1[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C13H12N2O7 -2 Marvin 26.1 7 2026-09-18 +C19949 InChI InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-2/t6-,7+,10-/m0/s1 C13H12N2O7 -2 Marvin 26.1 7 2026-09-18 +C19949 InChIKey CWXNEBSQRIECMV-PJKMHFRUSA-L Marvin 26.1 7 2026-09-18 +C19950 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4NC[C@H](O4)[C@]3(C)[C@H]1CC2 C19H31NO2 0 Marvin 26.1 7 2026-09-18 +C19950 InChI InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19H31NO2 0 Marvin 26.1 7 2026-09-18 +C19950 InChIKey HJCSQOSWSRPBOU-XTXNWKRWSA-N Marvin 26.1 7 2026-09-18 +C19951 SMILE C[C@@]12CC(=O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4NC[C@H](O4)[C@]3(C)[C@H]1CC2 C19H29NO2 0 Marvin 26.1 7 2026-09-18 +C19951 InChI InChI=1S/C19H29NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11,13-17,20H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19H29NO2 0 Marvin 26.1 7 2026-09-18 +C19951 InChIKey XWTQFFNBWQHSFL-ZZOJTZHCSA-N Marvin 26.1 7 2026-09-18 +C19952 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@]2(C)[C@@]32CO2)C=C1C C22H32O8 0 Marvin 26.1 7 2026-09-18 +C19952 InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22+/m0/s1 C22H32O8 0 Marvin 26.1 7 2026-09-18 +C19952 InChIKey PNKLMTPXERFKEN-ZIOSACBISA-N Marvin 26.1 7 2026-09-18 +C19953 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\C(=O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H34NO5 -1 Marvin 26.1 7 2026-09-18 +C19953 InChI InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1 C29H34NO5 -1 Marvin 26.1 7 2026-09-18 +C19953 InChIKey ZMAODHOXRBLOQO-TZVKRXPSSA-M Marvin 26.1 7 2026-09-18 +C19954 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H36NO5 -1 Marvin 26.1 7 2026-09-18 +C19954 InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C29H36NO5 -1 Marvin 26.1 7 2026-09-18 +C19954 InChIKey GBOGMAARMMDZGR-TYHYBEHESA-M Marvin 26.1 7 2026-09-18 +C19955 SMILE CC\C(C)=C(\N=C(/[O-])[C@@H]1C=CCN1C(=O)[C@H]1N=C([O-])[C@@H](N=C([O-])[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(O[C@]1(C)CC)c2)C(C)=C)/C(/O)=[NH+]\C(=C\C([O-])=O)\C([O-])=O C36H42ClN6O12 -3 Marvin 26.1 7 2026-09-18 +C19955 InChI InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/p-3/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 C36H42ClN6O12 -3 Marvin 26.1 7 2026-09-18 +C19955 InChIKey FAFRRYBYQKPKSY-AJSRVUJESA-K Marvin 26.1 7 2026-09-18 +C19956 SMILE C[C@@]1(CO)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1(CC1)[C@@](C)(O)C2=O C15H22O6 0 Marvin 26.1 7 2026-09-18 +C19956 InChI InChI=1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 C15H22O6 0 Marvin 26.1 7 2026-09-18 +C19956 InChIKey ICXBWQYPMZJOAM-OMRNGCIESA-N Marvin 26.1 7 2026-09-18 +C19957 SMILE COC(=O)CN=C([O-])CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)C(CO)CC[C@@H](O)C(C)(C)O)C1(C)C C39H64NO11 -1 Marvin 26.1 7 2026-09-18 +C19957 InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/p-1/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C39H64NO11 -1 Marvin 26.1 7 2026-09-18 +C19957 InChIKey XCIUFBDNARZOSJ-HNHLWXLESA-M Marvin 26.1 7 2026-09-18 +C19958 SMILE COC(=O)CN=C([O-])CC(C)(O)CC(=O)O[C@@H]1C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)C(CO)CC[C@@H](O)C(C)(C)O)C(C)(C)[C@H]1O C39H64NO11 -1 Marvin 26.1 7 2026-09-18 +C19958 InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)/p-1/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C39H64NO11 -1 Marvin 26.1 7 2026-09-18 +C19958 InChIKey YKNPFZYHSXIFMX-HNHLWXLESA-M Marvin 26.1 7 2026-09-18 +C19959 SMILE ON1C=CC([O-])=C(O)C1=C1C([O-])=C(O)C=C[N+]1=O C10H7N2O6 -1 Marvin 26.1 7 2026-09-18 +C19959 InChI InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,17H,(H3-,13,14,15,16,18)/p-1 C10H7N2O6 -1 Marvin 26.1 7 2026-09-18 +C19959 InChIKey QYTYKLBKEMBXRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C19960 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C19960 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C19960 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-18 +C19961 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +C19961 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +C19961 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-18 +C19962 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +C19962 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H30O 0 Marvin 26.1 7 2026-09-18 +C19962 InChIKey FPIPGXGPPPQFEQ-HWCYFHEPSA-N Marvin 26.1 7 2026-09-18 +C19963 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 +C19963 InChI InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +C19963 InChIKey VHFDWNJLUATPID-AHKHSGQUSA-N Marvin 26.1 7 2026-09-18 +C19964 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +C19964 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +C19964 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-18 +C19965 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H37O20 -1 Marvin 26.1 7 2026-09-18 +C19965 InChI InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1 C24H37O20 -1 Marvin 26.1 7 2026-09-18 +C19965 InChIKey JMDPLHPAGLYHCI-DPADXCMISA-M Marvin 26.1 7 2026-09-18 +C19966 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-18 +C19966 InChI InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 +C19966 InChIKey CWVRQJBCBCTFLT-XXFCETQUSA-N Marvin 26.1 7 2026-09-18 +C19967 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +C19967 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +C19967 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 +C19968 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +C19968 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +C19968 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +C19969 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +C19969 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +C19969 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-18 +C19970 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C19970 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C19970 InChIKey GEQDRKVFKBSPSW-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +C19971 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +C19971 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +C19971 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-18 +C19972 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +C19972 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +C19972 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-18 +C19973 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19973 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C19973 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-18 +C19974 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@]1(C)CCC[C@@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C19974 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C19974 InChIKey FUQAYSQLAOJBBC-MYZSUADSSA-N Marvin 26.1 7 2026-09-18 +C19975 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1\CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +C19975 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +C19975 InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-H Marvin 26.1 7 2026-09-18 +C19976 SMILE CC(C)[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H15NO6 -2 Marvin 26.1 7 2026-09-18 +C19976 InChI InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8+/m1/s1 C10H15NO6 -2 Marvin 26.1 7 2026-09-18 +C19976 InChIKey OEZFTGUQNATVAL-SVRRBLITSA-L Marvin 26.1 7 2026-09-18 +C19977 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=[NH2+])C(=C1)C([O-])=O C11H14N2O6 0 Marvin 26.1 7 2026-09-18 +C19977 InChI InChI=1S/C11H14N2O6/c12-6-1-2-13(3-5(6)11(17)18)10-9(16)8(15)7(4-14)19-10/h1-3,7-10,12,14-16H,4H2,(H,17,18)/t7-,8-,9-,10-/m1/s1 C11H14N2O6 0 Marvin 26.1 7 2026-09-18 +C19977 InChIKey FYEBWHCXONMZDU-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-18 +C19978 SMILE Oc1ccc(cc1)C(\C([O-])=O)=C1/OC(=O)C(=C1[O-])C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@@]13C1=C([O-])\C(OC1=O)=C(/C([O-])=O)c1ccc(O)cc1 C36H18O17 -4 Marvin 26.1 7 2026-09-18 +C19978 InChI InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)/p-4/b27-19+,28-20+/t18-,22+,23-,29+,35+,36-/m0/s1 C36H18O17 -4 Marvin 26.1 7 2026-09-18 +C19978 InChIKey SVYYSNVOFSSGHF-VYMFFPAYSA-J Marvin 26.1 7 2026-09-18 +C19979 SMILE [O-]C(=O)C(=C1/OCO/C/1=C(\C([O-])=O)c1ccccc1)\c1ccccc1 C19H12O6 -2 Marvin 26.1 7 2026-09-18 +C19979 InChI InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/p-2/b16-14-,17-15- C19H12O6 -2 Marvin 26.1 7 2026-09-18 +C19979 InChIKey KEGGPAWMZOAQMC-RYOQUFEFSA-L Marvin 26.1 7 2026-09-18 +C19980 SMILE COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1O)c23 C19H19NO4 0 Marvin 26.1 7 2026-09-18 +C19980 InChI InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-18 +C19980 InChIKey ZMNSHBTYBQNBPV-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +C19981 SMILE COc1cc2CC[C@H](N=C[O-])C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C21H22NO6 -1 Marvin 26.1 7 2026-09-18 +C19981 InChI InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/p-1/t15-/m0/s1 C21H22NO6 -1 Marvin 26.1 7 2026-09-18 +C19981 InChIKey HDSXDWASQCHADG-HNNXBMFYSA-M Marvin 26.1 7 2026-09-18 +C19982 SMILE CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1ccccc31 C19H25N2O3 1 Marvin 26.1 7 2026-09-18 +C19982 InChI InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/p+1/t11-,12+,14-,15+,17-,19+/m1/s1 C19H25N2O3 1 Marvin 26.1 7 2026-09-18 +C19982 InChIKey LDBVYQSHIPCQPT-CTSQFDBHSA-O Marvin 26.1 7 2026-09-18 +C19983 SMILE CC[C@@H](O)[C@H]1CCCC[NH2+]1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +C19983 InChI InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m1/s1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +C19983 InChIKey VCCAAURNBULZRR-HTQZYQBOSA-O Marvin 26.1 7 2026-09-18 +C19984 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1OC(C)=O C32H48O9 0 Marvin 26.1 7 2026-09-18 +C19984 InChI InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1 C32H48O9 0 Marvin 26.1 7 2026-09-18 +C19984 InChIKey UYQMTWMXBKEHJQ-IVHDSYOHSA-N Marvin 26.1 7 2026-09-18 +C19985 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23 C20H22NO4 1 Marvin 26.1 7 2026-09-18 +C19985 InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/p+1/t14-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-18 +C19985 InChIKey WSVWKHTVFGTTKJ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +C19986 SMILE C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C35H52O15 0 Marvin 26.1 7 2026-09-18 +C19986 InChI InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-/m0/s1 C35H52O15 0 Marvin 26.1 7 2026-09-18 +C19986 InChIKey CAYUJEAJKPLCAV-TZOZDROWSA-N Marvin 26.1 7 2026-09-18 +C19987 SMILE CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O C32H48O9 0 Marvin 26.1 7 2026-09-18 +C19987 InChI InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 C32H48O9 0 Marvin 26.1 7 2026-09-18 +C19987 InChIKey JLPDBLFIVFSOCC-XYXFTTADSA-N Marvin 26.1 7 2026-09-18 +C19988 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 C23H32O6 0 Marvin 26.1 7 2026-09-18 +C19988 InChI InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 C23H32O6 0 Marvin 26.1 7 2026-09-18 +C19988 InChIKey ODJLBQGVINUMMR-HZXDTFASSA-N Marvin 26.1 7 2026-09-18 +C19989 SMILE 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InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8+,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1 C29H46O7 0 Marvin 26.1 7 2026-09-18 +C20009 InChIKey LZLQZSMXUGFMJF-OMEQKXGASA-N Marvin 26.1 7 2026-09-18 +C20010 SMILE Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)N3CCC[C@H]3C([O-])=NCCCNC(=O)c3ccc(cc3)C(N)=[NH2+])c2n1 C34H36Cl2N6O5S 0 Marvin 26.1 7 2026-09-18 +C20010 InChI InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1 C34H36Cl2N6O5S 0 Marvin 26.1 7 2026-09-18 +C20010 InChIKey XUHBBTKJWIBQMY-MHZLTWQESA-N Marvin 26.1 7 2026-09-18 +C20011 SMILE C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS([O-])(=O)=O)[C@@](C)(CCCOS([O-])(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@]4(C)[C@H](O)[C@@H]3O[C@H]12)C(C)(O)\C=C\C(=C)CC=C C56H82O21S2 -2 Marvin 26.1 7 2026-09-18 +C20011 InChI InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/p-2/b17-13+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51-,52+,53+,54-,55+,56-/m0/s1 C56H82O21S2 -2 Marvin 26.1 7 2026-09-18 +C20011 InChIKey RVOXLHZDVJPIKK-SMEADMTJSA-L Marvin 26.1 7 2026-09-18 +C20012 SMILE C[C@@H]1CCO[C@](O)([C@@H]2C[C@H]3OC(=O)[C@H](C)[C@@H]4CCC[C@@]5(CC[C@H](O5)[C@H](O)[C@@]5(C)CC(=O)[C@H](O5)[C@H]5C[C@]6(C)CC[C@@](O6)(O5)[C@H]5CC[C@](C)(C[C@@H](C)\C=C(/C)\C=C\[C@H]3O2)O5)O4)[C@@H]1O C47H70O14 0 Marvin 26.1 7 2026-09-18 +C20012 InChI InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1 C47H70O14 0 Marvin 26.1 7 2026-09-18 +C20012 InChIKey PTKFEDGHUVZLPL-LLUYWJARSA-N Marvin 26.1 7 2026-09-18 +C20013 SMILE C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C([O-])=NCCS([O-])(=O)=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 C52H73NO17S -2 Marvin 26.1 7 2026-09-18 +C20013 InChI InChI=1S/C52H75NO17S/c1-26-17-32-37(24-50(6)39(63-32)22-36-46(69-50)27(2)18-44(55)65-36)62-31-11-13-49(5)40(66-45(26)31)23-41-51(7,70-49)25-43-48(4,68-41)12-9-10-30-33(64-43)20-35-34(61-30)21-42-52(8,67-35)38(54)19-29(60-42)16-28(3)47(56)53-14-15-71(57,58)59/h9-10,18,26,29-43,45-46,54H,3,11-17,19-25H2,1-2,4-8H3,(H,53,56)(H,57,58,59)/p-2/b10-9-/t26-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-,42-,43-,45-,46-,48+,49-,50+,51+,52+/m1/s1 C52H73NO17S -2 Marvin 26.1 7 2026-09-18 +C20013 InChIKey LUNOZQKEODBLAF-BTMAFXPRSA-L Marvin 26.1 7 2026-09-18 +C20014 SMILE C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(CO)CS(=O)CC([NH3+])C([O-])=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 C53H79NO17S 0 Marvin 26.1 7 2026-09-18 +C20014 InChI InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-/t26-,28?,29-,30?,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1 C53H79NO17S 0 Marvin 26.1 7 2026-09-18 +C20014 InChIKey JQZZSWFXESQFCL-BRWIRKPWSA-N Marvin 26.1 7 2026-09-18 +C20015 SMILE C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC2CC[C@@]3(C)O[C@@]4(C)C[C@H]5OC6CC7O[C@@]8(C)[C@@H](O)CC(CC(=O)CCl)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 C49H69ClO14 0 Marvin 26.1 7 2026-09-18 +C20015 InChI InChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27?,28-,29?,30+,31?,32+,33?,34+,35?,36+,37-,38+,39-,40-,41-,43-,44?,45+,46-,47+,48+,49+/m1/s1 C49H69ClO14 0 Marvin 26.1 7 2026-09-18 +C20015 InChIKey LLWZTLRNRYPFBO-BLKWTHGMSA-N Marvin 26.1 7 2026-09-18 +C20016 SMILE C[C@@]12CC[C@@H]3O[C@H](CC\C=C/C=C)[C@@](C)(O)CC[C@H]3O[C@H]1C[C@H]1O[C@H](CC(=C)C=O)C[C@H](O)[C@@H]1O2 C28H42O7 0 Marvin 26.1 7 2026-09-18 +C20016 InChI InChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1 C28H42O7 0 Marvin 26.1 7 2026-09-18 +C20016 InChIKey HINDCSLBLBWIIV-HWFPZXRZSA-N Marvin 26.1 7 2026-09-18 +C20017 SMILE C[C@H](O)[C@@]12OCC\C(=C/C(=O)OC[C@]34CCC(C)=C[C@H]3O[C@@H]3CC(OC(=O)\C=C\C=C\1)[C@@]4(C)[C@]31CO1)[C@H]2O C29H36O9 0 Marvin 26.1 7 2026-09-18 +C20017 InChI InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1 C29H36O9 0 Marvin 26.1 7 2026-09-18 +C20017 InChIKey MUACSCLQRGEGOE-MOCAONITSA-N Marvin 26.1 7 2026-09-18 +C20018 SMILE OC1(O)CCN2C(=[NH2+])N[C@@H](COC([O-])=NS([O-])(=O)=O)[C@@H]3NC(=[NH2+])N[C@@]123 C10H17N7O7S 0 Marvin 26.1 7 2026-09-18 +C20018 InChI InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1 C10H17N7O7S 0 Marvin 26.1 7 2026-09-18 +C20018 InChIKey JKKCSFJSULZNDN-HGRQIUPRSA-N Marvin 26.1 7 2026-09-18 +C20019 SMILE ON1[C@@H](COC([O-])=NS([O-])(=O)=O)[C@@H]2NC(=[NH2+])N[C@@]22N(CCC2(O)O)C1=[NH2+] C10H17N7O8S 0 Marvin 26.1 7 2026-09-18 +C20019 InChI InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)/t4-,5-,10-/m0/s1 C10H17N7O8S 0 Marvin 26.1 7 2026-09-18 +C20019 InChIKey ALRRPAKWGUBPBK-HGRQIUPRSA-N Marvin 26.1 7 2026-09-18 +C20020 SMILE OC1(O)C(CN2C(=[NH2+])N[C@@H](COC([O-])=NS([O-])(=O)=O)[C@@H]3NC(=[NH2+])N[C@@]123)OS([O-])(=O)=O C10H16N7O11S2 -1 Marvin 26.1 7 2026-09-18 +C20020 InChI InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/p-1/t3-,4?,5-,9-/m0/s1 C10H16N7O11S2 -1 Marvin 26.1 7 2026-09-18 +C20020 InChIKey OKSSKVHGKYJNLL-NNSMWTFNSA-M Marvin 26.1 7 2026-09-18 +C20021 SMILE OC[C@@H]1NC(=[NH2+])N2CCC(O)(O)[C@]22NC(=[NH2+])N[C@@H]12 C9H18N6O3 2 Marvin 26.1 7 2026-09-18 +C20021 InChI InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/p+2/t4-,5-,9-/m0/s1 C9H18N6O3 2 Marvin 26.1 7 2026-09-18 +C20021 InChIKey VRRIYZJUSNMZMP-PJPYAQQDSA-P Marvin 26.1 7 2026-09-18 +C20022 SMILE OC[C@H]1[C@@H]2NC(=[NH2+])N[C@@]22N(C[C@@H](OS([O-])(=O)=O)C2(O)O)C(=N)N1O C9H16N6O8S 0 Marvin 26.1 7 2026-09-18 +C20022 InChI InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1 C9H16N6O8S 0 Marvin 26.1 7 2026-09-18 +C20022 InChIKey AXKNFGCPJPRVCA-WVBYAZCYSA-N Marvin 26.1 7 2026-09-18 +C20023 SMILE CC1CC=C(C)C2C=C3CC4CCN=C(CC\C=C(/C)\C=C\C(O)CCC5OC(CC(O)C5O)C(O)\C(C)=C\C(C1)OC(=O)CC1CC(O)C(O1)C(O)CC(=C)CCCC1OC(CC(O)C1O)C3)C24C C56H85NO13 0 Marvin 26.1 7 2026-09-18 +C20023 InChI 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C[C@H](C[C@H]1O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]2C[C@@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](C[NH3+])C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CCC(=C)\C=C/C[C@@H](O)[C@@H](O)[C@H](O)C\C=C\C=C/[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CC[C@H](O)\C=C\[C@H](C)[C@@H](O)C[C@]2(O)O[C@@H](C[C@@H](O)[C@H]2O)C(O)[C@@H](O)CCCCCCC[C@@]23C[C@@H](C)C[C@@](C)(O2)[C@@H](CCCCCCC[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)CC[C@H](O)C(\[O-])=N\C=C\C(\O)=N\CCCO)[C@H](O)[C@@H](O)[C@@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O C127H219N3O53 0 Marvin 26.1 7 2026-09-18 +C20028 InChI 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C127H219N3O53 0 Marvin 26.1 7 2026-09-18 +C20028 InChIKey QJZSVGZHSZCZHY-YNRYLGGCSA-N Marvin 26.1 7 2026-09-18 +C20029 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC([O-])=N1)C([O-])=NCC([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCSC)C([O-])=N C54H74N13O15S -11 Marvin 26.1 7 2026-09-18 +C20029 InChI InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/p-11/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 C54H74N13O15S -11 Marvin 26.1 7 2026-09-18 +C20029 InChIKey AYLPVIWBPZMVSH-FCKMLYJASA-C Marvin 26.1 7 2026-09-18 +C20030 SMILE C[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=NCC([O-])=N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CO)C([O-])=N C40H45N8O10 -5 Marvin 26.1 7 2026-09-18 +C20030 InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p-5/t23-,29+,30+,31+,32+,33+/m1/s1 C40H45N8O10 -5 Marvin 26.1 7 2026-09-18 +C20030 InChIKey FHZPGIUBXYVUOY-VWGYHWLBSA-I Marvin 26.1 7 2026-09-18 +C20031 SMILE CCCC[C@@H](C)\C=C1/C[NH+]2CCC[C@H]2[C@@](C)(O)C1 C16H30NO 1 Marvin 26.1 7 2026-09-18 +C20031 InChI InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/p+1/b14-10-/t13-,15+,16+/m1/s1 C16H30NO 1 Marvin 26.1 7 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CCCC[C@@H](C)\C=C1/C[NH+]2CCC[C@H]2[C@@](C)(O)[C@@H]1O C16H30NO2 1 Marvin 26.1 7 2026-09-18 +C20034 InChI InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/p+1/b13-10+/t12-,14+,15-,16-/m1/s1 C16H30NO2 1 Marvin 26.1 7 2026-09-18 +C20034 InChIKey LWXKAVPXEDNHLL-VRUXTKGDSA-O Marvin 26.1 7 2026-09-18 +C20035 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H](O)C2=O)C1=COC(=O)C=C1 C24H32O6 0 Marvin 26.1 7 2026-09-18 +C20035 InChI InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 C24H32O6 0 Marvin 26.1 7 2026-09-18 +C20035 InChIKey JGDCRWYOMWSTFC-AZGSIFHYSA-N Marvin 26.1 7 2026-09-18 +C20036 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1 C24H32O5 0 Marvin 26.1 7 2026-09-18 +C20036 InChI InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 C24H32O5 0 Marvin 26.1 7 2026-09-18 +C20036 InChIKey JMNQTHQLNRILMH-OBBGIPBRSA-N Marvin 26.1 7 2026-09-18 +C20044 SMILE CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO C17H22O2 0 Marvin 26.1 7 2026-09-18 +C20044 InChI InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 C17H22O2 0 Marvin 26.1 7 2026-09-18 +C20044 InChIKey UPXPHJXYZGEBCW-SRFVWEJJSA-N Marvin 26.1 7 2026-09-18 +C20045 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O7 0 Marvin 26.1 7 2026-09-18 +C20045 InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C27H33N3O7 0 Marvin 26.1 7 2026-09-18 +C20045 InChIKey LRXYHMMJJCTUMY-GWXUGYLUSA-N Marvin 26.1 7 2026-09-18 +C20046 SMILE COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C C22H20O8 0 Marvin 26.1 7 2026-09-18 +C20046 InChI InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3 C22H20O8 0 Marvin 26.1 7 2026-09-18 +C20046 InChIKey RPSLZGPKLQLZGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20048 SMILE CC(C)C[C@@H]1N=C([O-])C(C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@@H]2CCCN2C(=O)[C@H](C)N=C([O-])[C@H](CCCC[NH3+])N=C([O-])C2CSSCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])[C@H](C)N=C([O-])[C@H](CSSCC([NH3+])C([O-])=NC(CC([O-])=N)C([O-])=N2)N=C1[O-])C([O-])=NC(CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N)[C@H](C)O C79H115N31O24S4 -16 Marvin 26.1 7 2026-09-18 +C20048 InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/p-16/t36-,37?,38-,39-,41?,42-,43?,44?,45?,46-,47-,48-,49-,50?,51-,52?,53?,54-,59-/m0/s1 C79H115N31O24S4 -16 Marvin 26.1 7 2026-09-18 +C20048 InChIKey YVIIHEKJCKCXOB-TUCDZDCPSA-A Marvin 26.1 7 2026-09-18 +C20050 SMILE C[C@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C60H88N20O14 -4 Marvin 26.1 7 2026-09-18 +C20050 InChI InChI=1S/C60H92N20O14/c1-34(82)47(77-48(84)37(61)18-8-24-68-58(62)63)53(89)73-38(19-9-25-69-59(64)65)54(90)80-29-13-23-45(80)56(92)79-28-11-21-43(79)51(87)71-32-46(83)72-40(30-35-14-4-2-5-15-35)49(85)76-42(33-81)55(91)78-27-12-22-44(78)52(88)75-41(31-36-16-6-3-7-17-36)50(86)74-39(57(93)94)20-10-26-70-60(66)67/h2-7,14-17,34,37-45,47,81-82H,8-13,18-33,61H2,1H3,(H,71,87)(H,72,83)(H,73,89)(H,74,86)(H,75,88)(H,76,85)(H,77,84)(H,93,94)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/p-4/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C60H88N20O14 -4 Marvin 26.1 7 2026-09-18 +C20050 InChIKey IQYXIVGCMIDGBR-WRBAKOPXSA-J Marvin 26.1 7 2026-09-18 +C20052 SMILE CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=NCCCC[NH2+]CCCNCCC[NH3+] C23H41N5O3 0 Marvin 26.1 7 2026-09-18 +C20052 InChI InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1 C23H41N5O3 0 Marvin 26.1 7 2026-09-18 +C20052 InChIKey VRQNABCCOFCGJL-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +C20059 SMILE CC(C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@]12C C22H33NO2 0 Marvin 26.1 7 2026-09-18 +C20059 InChI InChI=1S/C22H33NO2/c1-12(2)20-17(24)10-16-14-6-5-13-9-19-23-11-18(25-19)22(13,4)15(14)7-8-21(16,20)3/h10,12-15,18-20,23H,5-9,11H2,1-4H3/t13-,14-,15+,18+,19+,20+,21+,22+/m1/s1 C22H33NO2 0 Marvin 26.1 7 2026-09-18 +C20059 InChIKey YVWOGPJZTKNLJO-BYXPGVIDSA-N Marvin 26.1 7 2026-09-18 +C20060 SMILE C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9CC(=O)[C@]9%11CO[C@@]%12(OC(C)(C)C[C@H]%12O)[C@@H](C)[C@H]9CC=C%10%11)Cc8nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@@]13O)O[C@](C)(CO)C[C@H]2O C54H74N2O10 0 Marvin 26.1 7 2026-09-18 +C20060 InChI InChI=1S/C54H74N2O10/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-63-53(26)43(60)22-46(3,4)65-53)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,62)27(2)54(64-45)44(61)23-47(5,24-57)66-54/h14,19,26-32,34-35,41,43-45,57-58,60-62H,9-13,15-18,20-25H2,1-8H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54-/m0/s1 C54H74N2O10 0 Marvin 26.1 7 2026-09-18 +C20060 InChIKey HHBSFXFIMWLBAI-QEEYNDHBSA-N Marvin 26.1 7 2026-09-18 +C20061 SMILE CC1[C@H]2[C@H](C[C@@]3(C4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](C[C@H](O)C9C8C[C@@H](O)[C@@]8(C)C9=C[C@@H]9O[C@]%10(CC[C@](C)(O)CO%10)[C@@H](C)[C@]89O)Cc7nc6C[C@]5(C)[C@H]4CC3=O)[C@@]2(C)O)O[C@]11CCC(C)(C)O1 C54H76N2O10 0 Marvin 26.1 7 2026-09-18 +C20061 InChI InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26?,27-,28+,29-,30?,31+,32?,38+,39+,40-,42+,43?,44+,46+,47+,48+,49-,50+,51+,52+,53-,54-/m1/s1 C54H76N2O10 0 Marvin 26.1 7 2026-09-18 +C20061 InChIKey FHCSEAYKGLTPDJ-YBTWLSCUSA-N Marvin 26.1 7 2026-09-18 +C20062 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C20062 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C20062 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-18 +C20070 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5c(Cl)cc6[nH]c4c1c6c5[C@]23O C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 +C20070 InChI InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 +C20070 InChIKey JDUWHZOLEDOQSR-JKPSMKLGSA-N Marvin 26.1 7 2026-09-18 +C20073 SMILE C[C@@]12CCCc3coc(c13)C(=O)c1cc3C(=O)C=CC(=O)c3cc21 C20H14O4 0 Marvin 26.1 7 2026-09-18 +C20073 InChI InChI=1S/C20H14O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h4-5,7-9H,2-3,6H2,1H3/t20-/m0/s1 C20H14O4 0 Marvin 26.1 7 2026-09-18 +C20073 InChIKey HDONDRKCXFRHQQ-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 +C20082 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +C20082 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +C20082 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-18 +C20083 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +C20083 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +C20083 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-18 +C20084 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@@H](N=C([O-])C(C)N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CO)N=C([O-])CN=C([O-])CN=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCC([O-])=N1)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1N=C(C)[O-])C([O-])=N[C@@H](CC(C)C)C([O-])=O C88H122N20O37 -18 Marvin 26.1 7 2026-09-18 +C20084 InChI InChI=1S/C88H140N20O37/c1-8-40(4)65(83(137)104-53(86(140)141)30-39(2)3)106-79(133)51(31-44-17-19-45(114)20-18-44)103-82(136)56-16-13-29-108(56)85(139)50(15-10-12-28-90)101-75(129)46(14-9-11-27-89)100-84(138)66(42(6)142-87-67(95-43(7)113)72(69(124)58(38-112)143-87)145-88-71(126)70(125)68(123)57(37-111)144-88)107-73(127)41(5)94-78(132)52(32-59(91)115)102-80(134)54(35-109)97-62(118)34-92-61(117)33-93-74(128)47(22-25-63(119)120)98-77(131)49(23-26-64(121)122)99-81(135)55(36-110)105-76(130)48-21-24-60(116)96-48/h17-20,39-42,46-58,65-72,87-88,109-112,114,123-126H,8-16,21-38,89-90H2,1-7H3,(H2,91,115)(H,92,117)(H,93,128)(H,94,132)(H,95,113)(H,96,116)(H,97,118)(H,98,131)(H,99,135)(H,100,138)(H,101,129)(H,102,134)(H,103,136)(H,104,137)(H,105,130)(H,106,133)(H,107,127)(H,119,120)(H,121,122)(H,140,141)/p-18/t40-,41?,42+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,65-,66-,67?,68-,69-,70-,71+,72+,87-,88-/m0/s1 C88H122N20O37 -18 Marvin 26.1 7 2026-09-18 +C20084 InChIKey UTQHLYJFMFKSGI-UBINZTMLSA-A Marvin 26.1 7 2026-09-18 +C20093 SMILE C[N+](C)(CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C36H61N12O6 -1 Marvin 26.1 7 2026-09-18 +C20093 InChI InChI=1S/C36H62N12O6/c1-48(2,20-10-18-43-34(53)26(38)12-9-17-45-36(40)41)19-7-4-11-25(37)33(52)42-15-5-3-6-16-44-35(54)28(22-30(39)50)47-31(51)21-24-23-46-27-13-8-14-29(49)32(24)27/h8,13-14,23,25-26,28,46H,3-7,9-12,15-22,37-38H2,1-2H3,(H10-,39,40,41,42,43,44,45,47,49,50,51,52,53,54)/p-1 C36H61N12O6 -1 Marvin 26.1 7 2026-09-18 +C20093 InChIKey PASGEHUZOLMKLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20094 SMILE C[NH+](CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C35H59N12O6 -1 Marvin 26.1 7 2026-09-18 +C20094 InChI InChI=1S/C35H60N12O6/c1-47(19-9-17-42-33(52)25(37)11-8-16-44-35(39)40)18-6-3-10-24(36)32(51)41-14-4-2-5-15-43-34(53)27(21-29(38)49)46-30(50)20-23-22-45-26-12-7-13-28(48)31(23)26/h7,12-13,22,24-25,27,45,48H,2-6,8-11,14-21,36-37H2,1H3,(H2,38,49)(H,41,51)(H,42,52)(H,43,53)(H,46,50)(H4,39,40,44)/p-1 C35H59N12O6 -1 Marvin 26.1 7 2026-09-18 +C20094 InChIKey FYFIQPOMCZFNLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20095 SMILE NC(=[NH2+])NCCCC([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12 C31H53N11O5 0 Marvin 26.1 7 2026-09-18 +C20095 InChI InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40) C31H53N11O5 0 Marvin 26.1 7 2026-09-18 +C20095 InChIKey ONYMEUPDKAAGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20096 SMILE C[N+](C)(CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2ccccc12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C36H61N12O5 -1 Marvin 26.1 7 2026-09-18 +C20096 InChI InChI=1S/C36H62N12O5/c1-48(2,21-11-19-43-34(52)28(38)14-10-18-45-36(40)41)20-9-6-13-27(37)33(51)42-16-7-3-8-17-44-35(53)30(23-31(39)49)47-32(50)22-25-24-46-29-15-5-4-12-26(25)29/h4-5,12,15,24,27-28,30,46H,3,6-11,13-14,16-23,37-38H2,1-2H3,(H9-,39,40,41,42,43,44,45,47,49,50,51,52,53)/p-1 C36H61N12O5 -1 Marvin 26.1 7 2026-09-18 +C20096 InChIKey UNHFNVOAPLSORH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20097 SMILE [NH3+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1c[nH]c2ccccc12 C19H25N5O3 -2 Marvin 26.1 7 2026-09-18 +C20097 InChI InChI=1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p-2/t16-/m0/s1 C19H25N5O3 -2 Marvin 26.1 7 2026-09-18 +C20097 InChIKey OGOAWQZTZZGJEU-INIZCTEOSA-L Marvin 26.1 7 2026-09-18 +C20121 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-18 +C20121 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-18 +C20121 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-18 +C20122 SMILE c1ccc2c(c1)ccc1cc3ccc4ccccc4c3nc21 C21H13N 0 Marvin 26.1 7 2026-09-18 +C20122 InChI InChI=1S/C21H13N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-13H C21H13N 0 Marvin 26.1 7 2026-09-18 +C20122 InChIKey BTVBCAKHMZHLFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20123 SMILE [O-]C(=O)C(Br)Br C2HBr2O2 -1 Marvin 26.1 7 2026-09-18 +C20123 InChI InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C2HBr2O2 -1 Marvin 26.1 7 2026-09-18 +C20123 InChIKey SIEILFNCEFEENQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20124 SMILE c1ccc2c(c1)sc1c2ccc2ccccc12 C16H10S 0 Marvin 26.1 7 2026-09-18 +C20124 InChI InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H C16H10S 0 Marvin 26.1 7 2026-09-18 +C20124 InChIKey YEUHHUCOSQOCIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20125 SMILE c1ccc2c(c1)sc1ccccc21 C12H8S 0 Marvin 26.1 7 2026-09-18 +C20125 InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8S 0 Marvin 26.1 7 2026-09-18 +C20125 InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20126 SMILE C[NH2+]C(C)C(=O)c1ccc2OCOc2c1 C11H14NO3 1 Marvin 26.1 7 2026-09-18 +C20126 InChI InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1 C11H14NO3 1 Marvin 26.1 7 2026-09-18 +C20126 InChIKey VKEQBMCRQDSRET-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20127 SMILE CC([NH3+])Cc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 +C20127 InChI InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 +C20127 InChIKey QSQQQURBVYWZKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20128 SMILE CCC\C=C/C=C/CCCCCCCCC=O C16H28O 0 Marvin 26.1 7 2026-09-18 +C20128 InChI InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+ C16H28O 0 Marvin 26.1 7 2026-09-18 +C20128 InChIKey OSFASEAZCNYZBW-SCFJQAPRSA-N Marvin 26.1 7 2026-09-18 +C20129 SMILE CC(=O)C[C@H](C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 +C20129 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 +C20129 InChIKey PJVWKTKQMONHTI-HNNXBMFYSA-M Marvin 26.1 7 2026-09-18 +C20130 SMILE CC[C@]1(N=C([O-])N(C)C1=O)c1ccccc1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-18 +C20130 InChI InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/p-1/t12-/m0/s1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-18 +C20130 InChIKey GMHKMTDVRCWUDX-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +C20131 SMILE CC(OC(C)=O)C(=O)OCC[N+](C)(C)C C10H20NO4 1 Marvin 26.1 7 2026-09-18 +C20131 InChI InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1 C10H20NO4 1 Marvin 26.1 7 2026-09-18 +C20131 InChIKey SRZGFCNCQUMTCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20132 SMILE C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC([O-])=[NH+]c1c(O)ccc(C([O-])=O)c1O)C(=O)C=C4 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 +C20132 InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 +C20132 InChIKey CSOMAHTTWTVBFL-OFBLZTNGSA-M Marvin 26.1 7 2026-09-18 +C20133 SMILE O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C17H18O4 0 Marvin 26.1 7 2026-09-18 +C20133 InChI InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1 C17H18O4 0 Marvin 26.1 7 2026-09-18 +C20133 InChIKey JQRWWSPNQHLXDY-GVDBMIGSSA-N Marvin 26.1 7 2026-09-18 +C20134 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H32ClNO6 0 Marvin 26.1 7 2026-09-18 +C20134 InChI InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 C25H32ClNO6 0 Marvin 26.1 7 2026-09-18 +C20134 InChIKey GJTIYVOPSZQHSS-SKFVYDBLSA-N Marvin 26.1 7 2026-09-18 +C20135 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 +C20135 InChI InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 +C20135 InChIKey FDXIJEQRVYBNHT-NMOHGNPQSA-N Marvin 26.1 7 2026-09-18 +C20136 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 +C20136 InChI InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/p-1/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 +C20136 InChIKey LWEZDLMHKGUTCV-BNPWFJPTSA-M Marvin 26.1 7 2026-09-18 +C20137 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 +C20137 InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 +C20137 InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-M Marvin 26.1 7 2026-09-18 +C20138 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 +C20138 InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 +C20138 InChIKey BOYNDXJJKZMFBK-PRWXLFGZSA-M Marvin 26.1 7 2026-09-18 +C20139 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 +C20139 InChI InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/p-1/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33-,36+,37+/m1/s1 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 +C20139 InChIKey ULDWTSQHEYEWRZ-CBEYZXOKSA-M Marvin 26.1 7 2026-09-18 +C20140 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@@H]2O[C@H](CO)[C@@H](OC([O-])=N)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 +C20140 InChI InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/p-2/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 +C20140 InChIKey PULZTTSKUYCAPJ-GGHJJXNBSA-L Marvin 26.1 7 2026-09-18 +C20141 SMILE c1ccc2nc3ccccc3cc2c1 C13H9N 0 Marvin 26.1 7 2026-09-18 +C20141 InChI InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H C13H9N 0 Marvin 26.1 7 2026-09-18 +C20141 InChIKey DZBUGLKDJFMEHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20142 SMILE O=C1c2ccccc2Nc2ccccc12 C13H9NO 0 Marvin 26.1 7 2026-09-18 +C20142 InChI InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C13H9NO 0 Marvin 26.1 7 2026-09-18 +C20142 InChIKey FZEYVTFCMJSGMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20143 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +C20143 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +C20143 InChIKey CXUORUGFOXGJNY-XVENTEFESA-N Marvin 26.1 7 2026-09-18 +C20144 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O2 0 Marvin 26.1 7 2026-09-18 +C20144 InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H24O2 0 Marvin 26.1 7 2026-09-18 +C20144 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 +C20145 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H32 0 Marvin 26.1 7 2026-09-18 +C20145 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C20145 InChIKey DQUHDYWUEKWRLN-HPUSYDDDSA-N Marvin 26.1 7 2026-09-18 +C20146 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1CC3 C20H32O 0 Marvin 26.1 7 2026-09-18 +C20146 InChI InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +C20146 InChIKey KMRGROLDAASNIW-JGFIGGHZSA-N Marvin 26.1 7 2026-09-18 +C20147 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +C20147 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +C20147 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 +C20148 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-18 +C20148 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +C20148 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 +C20149 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C20149 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C20149 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-18 +C20150 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +C20150 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +C20150 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-18 +C20151 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O4 0 Marvin 26.1 7 2026-09-18 +C20151 InChI InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C22H34O4 0 Marvin 26.1 7 2026-09-18 +C20151 InChIKey KHXOPJUQEGBFTQ-WDHPPJNLSA-N Marvin 26.1 7 2026-09-18 +C20152 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-18 +C20152 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 +C20152 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-18 +C20153 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 +C20153 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 +C20153 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-18 +C20154 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +C20154 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-18 +C20154 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +C20155 SMILE [O-]c1nc2c(NC(=[NH2+])N=C2[O-])[nH]1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 +C20155 InChI InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/p-1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 +C20155 InChIKey CLGFIVUFZRGQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20156 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +C20156 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +C20156 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 +C20157 SMILE c1ccc2c(c1)[nH]c1c[nH+]ccc21 C11H9N2 1 Marvin 26.1 7 2026-09-18 +C20157 InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/p+1 C11H9N2 1 Marvin 26.1 7 2026-09-18 +C20157 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20158 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 +C20158 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +C20158 InChIKey KPOGKOXAZMFZNM-ATPOGHATSA-N Marvin 26.1 7 2026-09-18 +C20159 SMILE CC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20159 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20159 InChIKey OZQAPQSEYFAMCY-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +C20160 SMILE CC(O)C(N=C([O-])C1N=C([O-])C(N=C([O-])C(CCC[NH3+])N=C([O-])C(Cc2c[nH]c3ccccc23)N=C([O-])C(Cc2ccc(O)cc2)N=C([O-])C(CSSC1(C)C)N=C([O-])C([NH3+])Cc1ccccc1)C(C)O)C([O-])=N C50H61N11O11S2 -6 Marvin 26.1 7 2026-09-18 +C20160 InChI InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/p-6 C50H61N11O11S2 -6 Marvin 26.1 7 2026-09-18 +C20160 InChIKey PZWWYAHWHHNCHO-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +C20161 SMILE C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +C20161 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20161 InChIKey ADIDQIZBYUABQK-RWMBFGLXSA-N Marvin 26.1 7 2026-09-18 +C20162 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C20162 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20162 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-18 +C20163 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20163 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20163 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 +C20164 SMILE CC1(C)SSC(C)(C)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)C([O-])=NCC([O-])=[NH+][C@@H](Cc2ccccc2)C([O-])=N[C@H]1C([O-])=O C30H36N5O7S2 -3 Marvin 26.1 7 2026-09-18 +C20164 InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/p-3/t20-,21-,23-,24-/m0/s1 C30H36N5O7S2 -3 Marvin 26.1 7 2026-09-18 +C20164 InChIKey MCMMCRYPQBNCPH-WMIMKTLMSA-K Marvin 26.1 7 2026-09-18 +C20165 SMILE CC(C)C[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])[C@@H](CO)N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C33H41N6O10 -5 Marvin 26.1 7 2026-09-18 +C20165 InChI InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/p-5/t19-,23+,24+,25+,26-,28+/m1/s1 C33H41N6O10 -5 Marvin 26.1 7 2026-09-18 +C20165 InChIKey PKSODCLCMBUCPW-LVNBQDLPSA-I Marvin 26.1 7 2026-09-18 +C20166 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O C26H26NO4 1 Marvin 26.1 7 2026-09-18 +C20166 InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C26H26NO4 1 Marvin 26.1 7 2026-09-18 +C20166 InChIKey ZHVWWEYETMPAMX-IFKAHUTRSA-O Marvin 26.1 7 2026-09-18 +C20167 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@]35O)=C\c1ccccc1 C27H28NO4 1 Marvin 26.1 7 2026-09-18 +C20167 InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/p+1/b19-12+/t21-,25+,26+,27-/m1/s1 C27H28NO4 1 Marvin 26.1 7 2026-09-18 +C20167 InChIKey WXOUFNFMPVMGFZ-BDQAUFNLSA-O Marvin 26.1 7 2026-09-18 +C20168 SMILE C[NH+]1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c1cccc(O)c1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 +C20168 InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m0/s1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 +C20168 InChIKey LEPBHAAYNPPRRA-WMZHIEFXSA-O Marvin 26.1 7 2026-09-18 +C20169 SMILE C[NH+]1CC[C@]2(Cc3nc4ccccc4cc3C[C@@H]2C1)c1cccc(O)c1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 +C20169 InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m1/s1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 +C20169 InChIKey LEPBHAAYNPPRRA-XXBNENTESA-O Marvin 26.1 7 2026-09-18 +C20170 SMILE O=C(N=C=S)c1ccccc1 C8H5NOS 0 Marvin 26.1 7 2026-09-18 +C20170 InChI InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H C8H5NOS 0 Marvin 26.1 7 2026-09-18 +C20170 InChIKey CPEKAXYCDKETEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20171 SMILE Oc1ccccc1N1CC=C([NH+]=C1[O-])c1cccc(c1)[N+]([O-])=O C16H13N3O4 0 Marvin 26.1 7 2026-09-18 +C20171 InChI InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21) C16H13N3O4 0 Marvin 26.1 7 2026-09-18 +C20171 InChIKey RCEFMOGVOYEGJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20172 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)C2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 +C20172 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13?,14+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C20172 InChIKey KONGRWVLXLWGDV-XWBCKKLOSA-N Marvin 26.1 7 2026-09-18 +C20173 SMILE CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C20173 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20173 InChIKey WRHGORWNJGOVQY-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 +C20174 SMILE C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +C20174 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20174 InChIKey YHAJBLWYOIUHHM-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 +C20175 SMILE C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C20175 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20175 InChIKey VPDZRSSKICPUEY-JEPMYXAXSA-N Marvin 26.1 7 2026-09-18 +C20176 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 +C20176 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 +C20176 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +C20177 SMILE C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +C20177 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20177 InChIKey UCQHFDKBUHCAFR-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 +C20178 SMILE C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +C20178 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20178 InChIKey UCQHFDKBUHCAFR-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 +C20179 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20179 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20179 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +C20180 SMILE CC1=CC=C(CC1)[C@]1(C)CCCC1(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C20180 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20180 InChIKey DYQFFTPJVWEYMH-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C20181 SMILE C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H26O 0 Marvin 26.1 7 2026-09-18 +C20181 InChI InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C20181 InChIKey BLGPPSRDEKNCLT-CDWXYHGHSA-N Marvin 26.1 7 2026-09-18 +C20182 SMILE CC(C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C20182 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20182 InChIKey FUCYIEXQVQJBKY-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +C20183 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +C20183 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +C20183 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +C20184 SMILE CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +C20184 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +C20184 InChIKey LHYHMMRYTDARSZ-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 +C20185 SMILE C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-18 +C20185 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +C20185 InChIKey VJVMMXUPZGOBSN-URKRXPPWSA-N Marvin 26.1 7 2026-09-18 +C20186 SMILE CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C20186 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C20186 InChIKey CVXOCQUHJDKXHR-JFKQHRMJSA-M Marvin 26.1 7 2026-09-18 +C20187 SMILE C\C(CC[C@@H]1C(=C)CC[C@H](O)C1(C)C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20187 InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20187 InChIKey OPDQSNQDIGJUIR-FEHKDBFISA-N Marvin 26.1 7 2026-09-18 +C20188 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20188 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20188 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-18 +C20189 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20189 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20189 InChIKey FPGOBAVTXMFTQR-LXERUMJASA-N Marvin 26.1 7 2026-09-18 +C20190 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +C20190 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +C20190 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-18 +C20191 SMILE C[C@@H]1CC[C@]2(C)CCC(C)=C(CC[C@H]3C(C)=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-18 +C20191 InChI InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20191 InChIKey BMTRRCREWLAQBX-CHJNBIAGSA-N Marvin 26.1 7 2026-09-18 +C20192 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +C20192 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20192 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-18 +C20193 SMILE CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20193 InChI InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20193 InChIKey BVMWOSNBDNNUBA-NBANTFJXSA-N Marvin 26.1 7 2026-09-18 +C20194 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20194 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20194 InChIKey JOCIRBSYAYKMEF-YDPPSCFKSA-N Marvin 26.1 7 2026-09-18 +C20195 SMILE C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +C20195 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20195 InChIKey DICCPNLDOZNSML-CEEMYSEHSA-N Marvin 26.1 7 2026-09-18 +C20196 SMILE COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 C23H28O8 0 Marvin 26.1 7 2026-09-18 +C20196 InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 C23H28O8 0 Marvin 26.1 7 2026-09-18 +C20196 InChIKey OBSYBRPAKCASQB-AGQYDFLVSA-N Marvin 26.1 7 2026-09-18 +C20197 SMILE C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C C22H30O6 0 Marvin 26.1 7 2026-09-18 +C20197 InChI InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 C22H30O6 0 Marvin 26.1 7 2026-09-18 +C20197 InChIKey BOJKFRKNLSCGHY-HXGSDTCMSA-N Marvin 26.1 7 2026-09-18 +C20198 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +C20198 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +C20198 InChIKey WYJWVZZCMBUPSP-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 +C20199 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-18 +C20199 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-18 +C20199 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-18 +C20200 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20200 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +C20200 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-18 +C20201 SMILE COC1=C(C=O)C(=O)OC(=C1)[C@@H]1[C@@H](C)C=C[C@H]2CCCC[C@@H]12 C18H22O4 0 Marvin 26.1 7 2026-09-18 +C20201 InChI InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-18 +C20201 InChIKey AWQLNKJBXASXDU-SFDCBXKLSA-N Marvin 26.1 7 2026-09-18 +C20202 SMILE CN(C)c1ccc(cc1)N=C1c2ccc(cc2Nc2cc(ccc12)[NH+]=C([O-])CC[NH+]1CCCC1)[NH+]=C([O-])CC[NH+]1CCCC1 C35H45N7O2 2 Marvin 26.1 7 2026-09-18 +C20202 InChI InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/p+2 C35H45N7O2 2 Marvin 26.1 7 2026-09-18 +C20202 InChIKey RKPYSYRMIXRZJT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +C20203 SMILE COc1cc(COC(=O)CCCC\C=C\C(C)C)ccc1O C18H26O4 0 Marvin 26.1 7 2026-09-18 +C20203 InChI InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+ C18H26O4 0 Marvin 26.1 7 2026-09-18 +C20203 InChIKey ZICNYIDDNJYKCP-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 +C20204 SMILE CS\C=C\C(\O)=N\CCO C6H11NO2S 0 Marvin 26.1 7 2026-09-18 +C20204 InChI InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ C6H11NO2S 0 Marvin 26.1 7 2026-09-18 +C20204 InChIKey NBRCIHAGNJRRRI-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 +C20205 SMILE C[C@@H]1CC[C@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@H](OC(C)=O)c1ccoc1 C22H28O5 0 Marvin 26.1 7 2026-09-18 +C20205 InChI InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19-,21+,22-/m1/s1 C22H28O5 0 Marvin 26.1 7 2026-09-18 +C20205 InChIKey DZAYTXGDCMMRGZ-MHMMHEKKSA-N Marvin 26.1 7 2026-09-18 +C20206 SMILE CCCC(=O)C1=C([O-])C(C)(C)C([O-])=C(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)CCC)C2=O)C1=O C25H28O8 -4 Marvin 26.1 7 2026-09-18 +C20206 InChI InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h30-33H,7-11H2,1-6H3/p-4 C25H28O8 -4 Marvin 26.1 7 2026-09-18 +C20206 InChIKey BTEFKZZSPZYUSO-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +C20207 SMILE CC(C)CC(=O)c1c(O)c(C)c(O)c(C=O)c1O C13H16O5 0 Marvin 26.1 7 2026-09-18 +C20207 InChI InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3 C13H16O5 0 Marvin 26.1 7 2026-09-18 +C20207 InChIKey NGJANBBWZSMYRM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20208 SMILE C[C@@]1(CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C20208 InChI InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,16-,18-,19-,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +C20208 InChIKey REZQHIIQALKSCD-WKSOIMLMSA-M Marvin 26.1 7 2026-09-18 +C20209 SMILE OC1=C(OC(=CC1=O)C([O-])=O)C([O-])=O C7H2O7 -2 Marvin 26.1 7 2026-09-18 +C20209 InChI InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/p-2 C7H2O7 -2 Marvin 26.1 7 2026-09-18 +C20209 InChIKey ZEGRKMXCOCRTCS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20210 SMILE COc1cc([O-])c2C(=O)C=C(C)Oc2c1 C11H9O4 -1 Marvin 26.1 7 2026-09-18 +C20210 InChI InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3/p-1 C11H9O4 -1 Marvin 26.1 7 2026-09-18 +C20210 InChIKey SUTUBQHKZRNZRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20211 SMILE COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O C20H24O3 0 Marvin 26.1 7 2026-09-18 +C20211 InChI InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3 C20H24O3 0 Marvin 26.1 7 2026-09-18 +C20211 InChIKey TXELARZTKDBEKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20212 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C20212 InChI InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,17+,18+,19+,20-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +C20212 InChIKey QFVOYBUQQBFCRH-VQSWZGCSSA-M Marvin 26.1 7 2026-09-18 +C20213 SMILE CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC1=C[C@H](C)OC1=O C35H64O7 0 Marvin 26.1 7 2026-09-18 +C20213 InChI InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 C35H64O7 0 Marvin 26.1 7 2026-09-18 +C20213 InChIKey XNODZYPOIPVPRF-CGWDHHCXSA-N Marvin 26.1 7 2026-09-18 +C20214 SMILE C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C\C=C3/[C@H](O)COC3=O)C(=C)CC[C@H]12 C20H30O5 0 Marvin 26.1 7 2026-09-18 +C20214 InChI InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 C20H30O5 0 Marvin 26.1 7 2026-09-18 +C20214 InChIKey BOJKULTULYSRAS-OTESTREVSA-N Marvin 26.1 7 2026-09-18 +C20215 SMILE COc1cc(CN=C([O-])CCCC\C=C\CC(C)C)ccc1O C19H28NO3 -1 Marvin 26.1 7 2026-09-18 +C20215 InChI InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/p-1/b7-5+ C19H28NO3 -1 Marvin 26.1 7 2026-09-18 +C20215 InChIKey JZNZUOZRIWOBGG-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 +C20216 SMILE COc1cc(CN=C([O-])CCCCCC(C)C)ccc1O C17H26NO3 -1 Marvin 26.1 7 2026-09-18 +C20216 InChI InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)/p-1 C17H26NO3 -1 Marvin 26.1 7 2026-09-18 +C20216 InChIKey VQEONGKQWIFHMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20217 SMILE CCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +C20217 InChI InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +C20217 InChIKey REOZWEGFPHTFEI-JKSUJKDBSA-N Marvin 26.1 7 2026-09-18 +C20218 SMILE CCCCCc1cc2O[C@H]3[C@H]([C@@H](CC[C@]3(C)O)C(C)=C)c2c(O)c1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C20218 InChI InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +C20218 InChIKey RBEAVAMWZAJWOI-MTOHEIAKSA-N Marvin 26.1 7 2026-09-18 +C20219 SMILE CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +C20219 InChI InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ C21H32O2 0 Marvin 26.1 7 2026-09-18 +C20219 InChIKey QXACEHWTBCFNSA-SFQUDFHCSA-N Marvin 26.1 7 2026-09-18 +C20220 SMILE Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(O)=NN1CCCCC1 C22H21Cl2IN4O 0 Marvin 26.1 7 2026-09-18 +C20220 InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) C22H21Cl2IN4O 0 Marvin 26.1 7 2026-09-18 +C20220 InChIKey BUZAJRPLUGXRAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20221 SMILE 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ISAOCJYIOMOJEB-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +C20229 SMILE C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 +C20229 InChI InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H24O 0 Marvin 26.1 7 2026-09-18 +C20229 InChIKey NLCQRJBYGGWZRQ-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 +C20230 SMILE CC(C)[C@@]12C[C@@H]1C(=C)CC2 C10H16 0 Marvin 26.1 7 2026-09-18 +C20230 InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +C20230 InChIKey NDVASEGYNIMXJL-NXEZZACHSA-N Marvin 26.1 7 2026-09-18 +C20231 SMILE [O-]OC(=O)\C=C/NC([O-])=[NH2+] C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C20231 InChI InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/p-1/b2-1- C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C20231 InChIKey AJFKXWQDHFYKFK-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +C20232 SMILE C\C(=C\NC([O-])=[NH2+])C(=O)OO C5H8N2O4 0 Marvin 26.1 7 2026-09-18 +C20232 InChI InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2- C5H8N2O4 0 Marvin 26.1 7 2026-09-18 +C20232 InChIKey GHIKATUDZMBUJC-IHWYPQMZSA-N Marvin 26.1 7 2026-09-18 +C20233 SMILE OC1[C@H]2C[C@@H](CN3[C@@H]2CCCC3=O)[C@@H]2CCCC[NH+]12 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +C20233 InChI InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11-,12-,13+,15?/m0/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 +C20233 InChIKey LCORZQTZVFOPGT-BVIXPPBVSA-O Marvin 26.1 7 2026-09-18 +C20234 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-18 +C20234 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-18 +C20234 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20235 SMILE CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O C11H19O7P2 -3 Marvin 26.1 7 2026-09-18 +C20235 InChI InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ C11H19O7P2 -3 Marvin 26.1 7 2026-09-18 +C20235 InChIKey PRUWPPRJQIGKNB-ZHACJKMWSA-K Marvin 26.1 7 2026-09-18 +C20236 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +C20236 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +C20236 InChIKey GUBGYTABKSRVRQ-OKIQBEFVSA-N Marvin 26.1 7 2026-09-18 +C20237 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +C20237 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +C20249 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-18 +C20249 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-18 +C20249 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +C20250 SMILE C\C(=C\N)C(=O)OO C4H7NO3 0 Marvin 26.1 7 2026-09-18 +C20250 InChI InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2- C4H7NO3 0 Marvin 26.1 7 2026-09-18 +C20250 InChIKey DYYSAMFOJRGAMQ-IHWYPQMZSA-N Marvin 26.1 7 2026-09-18 +C20251 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +C20251 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +C20251 InChIKey VYEGBDHSGHXOGT-QFYCRYKCSA-N Marvin 26.1 7 2026-09-18 +C20252 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 +C20252 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +C20252 InChIKey SQGZFRITSMYKRH-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 +C20253 SMILE N\C=C/C([O-])=O C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +C20253 InChI InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +C20253 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +C20254 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +C20254 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +C20254 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +C20258 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +C20258 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +C20258 InChIKey DVTPRYHENFBCII-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 +C20259 SMILE CO[C@@H]1\C=C/C=C(C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-18 +C20259 InChI InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/p-1/b11-9-,19-10+/t20-,21+,25+,26-,27-,31?,34+,35+/m1/s1 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-18 +C20259 InChIKey ANZJBCHSOXCCRQ-GCRZMMRQSA-M Marvin 26.1 7 2026-09-18 +C20260 SMILE CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +C20260 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C20260 InChIKey USMNOWBWPHYOEA-XKSSXDPKSA-N Marvin 26.1 7 2026-09-18 +C20261 SMILE CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 +C20261 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +C20261 InChIKey DZVXRFMREAADPP-JXUBOQSCSA-N Marvin 26.1 7 2026-09-18 +C20262 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 +C20262 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-18 +C20262 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 +C20263 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +C20263 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +C20263 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-18 +C20264 SMILE C[C@H](O)[C@@H](O)C1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +C20264 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4?,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +C20264 InChIKey FNKQXYHWGSIFBK-QERKPNDOSA-O Marvin 26.1 7 2026-09-18 +C20266 SMILE [NH3+]CCCC[NH+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 C21H29N5 2 Marvin 26.1 7 2026-09-18 +C20266 InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/t19-/m0/s1 C21H29N5 2 Marvin 26.1 7 2026-09-18 +C20266 InChIKey WVLHHLRVNDMIAR-IBGZPJMESA-P Marvin 26.1 7 2026-09-18 +C20267 SMILE CC1=NC=C(CN)C(=[NH2+])N1 C6H11N4 1 Marvin 26.1 7 2026-09-18 +C20267 InChI InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C6H11N4 1 Marvin 26.1 7 2026-09-18 +C20267 InChIKey OZOHTVFCSKFMLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20268 SMILE COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O C18H20O5 0 Marvin 26.1 7 2026-09-18 +C20268 InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- C18H20O5 0 Marvin 26.1 7 2026-09-18 +C20268 InChIKey HVXBOLULGPECHP-WAYWQWQTSA-N Marvin 26.1 7 2026-09-18 +C20269 SMILE COC1=C\C(=C\C=C)C=CC1=O C10H10O2 0 Marvin 26.1 7 2026-09-18 +C20269 InChI InChI=1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3/b8-4+ C10H10O2 0 Marvin 26.1 7 2026-09-18 +C20269 InChIKey CDFKJSCCQGJMHM-XBXARRHUSA-N Marvin 26.1 7 2026-09-18 +C20270 SMILE C\C(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +C20270 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +C20270 InChIKey ZDGVATANBJCRHY-NUKBDRAPSA-K Marvin 26.1 7 2026-09-18 +C20271 SMILE CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C C10H13O3 -1 Marvin 26.1 7 2026-09-18 +C20271 InChI InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C10H13O3 -1 Marvin 26.1 7 2026-09-18 +C20271 InChIKey UJJNLVMCZZZXFW-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C20272 SMILE CC(C)[C@@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C20272 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20272 InChIKey QMAYBMKBYCGXDH-ZNMIVQPWSA-N Marvin 26.1 7 2026-09-18 +C20273 SMILE CC(C)[C@@H]1CCC(=C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C20273 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20273 InChIKey WRHGORWNJGOVQY-ZNMIVQPWSA-N Marvin 26.1 7 2026-09-18 +C20274 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CCC(=C)C2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 +C20274 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20274 InChIKey UPVZPMJSRSWJHQ-XIQJJJERSA-N Marvin 26.1 7 2026-09-18 +C20275 SMILE CC(C)[C@@H]1CC[C@]2(C)C3CCC(C13)C2=C C15H24 0 Marvin 26.1 7 2026-09-18 +C20275 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15?/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20275 InChIKey VOBBUADSYROGAT-DYQPHDICSA-N Marvin 26.1 7 2026-09-18 +C20276 SMILE C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C35H56 0 Marvin 26.1 7 2026-09-18 +C20276 InChI InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C35H56 0 Marvin 26.1 7 2026-09-18 +C20276 InChIKey JNKLTDAEXGOBGE-NLSUEFBUSA-N Marvin 26.1 7 2026-09-18 +C20277 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C20277 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +C20277 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-18 +C20278 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-18 +C20278 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-18 +C20278 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-18 +C20279 SMILE C[C@H](CC=O)[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H23N3O4 0 Marvin 26.1 7 2026-09-18 +C20279 InChI InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1 C12H23N3O4 0 Marvin 26.1 7 2026-09-18 +C20279 InChIKey OCTWUEBQDSGHFM-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +C20280 SMILE Oc1ccc2c(\N=N\c3ccccc3)c(O)ccc2c1 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 +C20280 InChI InChI=1S/C16H12N2O2/c19-13-7-8-14-11(10-13)6-9-15(20)16(14)18-17-12-4-2-1-3-5-12/h1-10,19-20H/b18-17+ C16H12N2O2 0 Marvin 26.1 7 2026-09-18 +C20280 InChIKey JVWRDWIVNBPMRR-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C20281 SMILE Oc1ccc(cc1)\N=N\c1c(O)ccc2ccccc12 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 +C20281 InChI InChI=1S/C16H12N2O2/c19-13-8-6-12(7-9-13)17-18-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,19-20H/b18-17+ C16H12N2O2 0 Marvin 26.1 7 2026-09-18 +C20281 InChIKey VFCMIQSRZVLDRW-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C20282 SMILE Oc1ccc(cc1)\N=N\c1c(O)ccc2cc(O)ccc12 C16H12N2O3 0 Marvin 26.1 7 2026-09-18 +C20282 InChI InChI=1S/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H/b18-17+ C16H12N2O3 0 Marvin 26.1 7 2026-09-18 +C20282 InChIKey AKAPJADGYIGRPD-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C20283 SMILE Oc1ccc(cc1O)\N=N\c1c(O)ccc2ccccc12 C16H12N2O3 0 Marvin 26.1 7 2026-09-18 +C20283 InChI InChI=1S/C16H12N2O3/c19-13-8-6-11(9-15(13)21)17-18-16-12-4-2-1-3-10(12)5-7-14(16)20/h1-9,19-21H/b18-17+ C16H12N2O3 0 Marvin 26.1 7 2026-09-18 +C20283 InChIKey SBQMYKDRQXVKJM-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +C20284 SMILE N#[N+]c1ccccc1 C6H5N2 1 Marvin 26.1 7 2026-09-18 +C20284 InChI InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1 C6H5N2 1 Marvin 26.1 7 2026-09-18 +C20284 InChIKey CIZVQWNPBGYCGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20285 SMILE CC([O-])=[NH+]c1ccc(cc1)-c1ccccc1 C14H13NO 0 Marvin 26.1 7 2026-09-18 +C20285 InChI InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16) C14H13NO 0 Marvin 26.1 7 2026-09-18 +C20285 InChIKey SVLDILRDQOVJED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20286 SMILE Cn1c(NO)nc2ncc(cc12)-c1ccccc1 C13H12N4O 0 Marvin 26.1 7 2026-09-18 +C20286 InChI InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16) C13H12N4O 0 Marvin 26.1 7 2026-09-18 +C20286 InChIKey DCVWQAGUQFBCTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20287 SMILE CC(=O)ONc1nc2ncc(cc2n1C)-c1ccccc1 C15H14N4O2 0 Marvin 26.1 7 2026-09-18 +C20287 InChI InChI=1S/C15H14N4O2/c1-10(20)21-18-15-17-14-13(19(15)2)8-12(9-16-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17,18) C15H14N4O2 0 Marvin 26.1 7 2026-09-18 +C20287 InChIKey OVPSYMLYTZOTQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20288 SMILE Cn1c(NOS([O-])(=O)=O)nc2ncc(cc12)-c1ccccc1 C13H11N4O4S -1 Marvin 26.1 7 2026-09-18 +C20288 InChI InChI=1S/C13H12N4O4S/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-21-22(18,19)20/h2-8H,1H3,(H,14,15,16)(H,18,19,20)/p-1 C13H11N4O4S -1 Marvin 26.1 7 2026-09-18 +C20288 InChIKey LPVOGSWZCYNQGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20289 SMILE Cn1c(NO)nc2c1ccc1ncccc21 C11H10N4O 0 Marvin 26.1 7 2026-09-18 +C20289 InChI InChI=1S/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14) C11H10N4O 0 Marvin 26.1 7 2026-09-18 +C20289 InChIKey QYFQSQCBYZOECM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20290 SMILE CC(=O)ONc1nc2c(ccc3ncccc23)n1C C13H12N4O2 0 Marvin 26.1 7 2026-09-18 +C20290 InChI InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16) C13H12N4O2 0 Marvin 26.1 7 2026-09-18 +C20290 InChIKey ZNLLBBZONQYLII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20291 SMILE Cc1cnc2ccc3n(C)c(NO)nc3c2n1 C11H11N5O 0 Marvin 26.1 7 2026-09-18 +C20291 InChI InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15) C11H11N5O 0 Marvin 26.1 7 2026-09-18 +C20291 InChIKey FVNCCTJGBOTWTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20292 SMILE C[N+](C)(C)C C4H12N 1 Marvin 26.1 7 2026-09-18 +C20292 InChI InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1 C4H12N 1 Marvin 26.1 7 2026-09-18 +C20292 InChIKey QEMXHQIAXOOASZ-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ C40H58O2 0 Marvin 26.1 7 2026-09-18 +C20332 InChIKey LAMXZCLZRAUDED-WDJSDFAOSA-N Marvin 26.1 7 2026-09-18 +C20333 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 +C20333 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 +C20333 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-18 +C20334 SMILE OCCCCC(O)CO C6H14O3 0 Marvin 26.1 7 2026-09-18 +C20334 InChI InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2 C6H14O3 0 Marvin 26.1 7 2026-09-18 +C20334 InChIKey ZWVMLYRJXORSEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20335 SMILE CC(O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 +C20335 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +C20335 InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20336 SMILE [NH4+].[NH4+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1S([O-])(=O)=O C37H42N4O9S3 0 Marvin 26.1 7 2026-09-18 +C20336 InChI InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3 C37H42N4O9S3 0 Marvin 26.1 7 2026-09-18 +C20336 InChIKey HMEKVHWROSNWPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20337 SMILE [Na+].[Na+].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S([O-])(=O)=O)c3C(=O)c4ccccc4C(=O)c23)c(c1)S([O-])(=O)=O C28H20N2Na2O8S2 0 Marvin 26.1 7 2026-09-18 +C20337 InChI InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 C28H20N2Na2O8S2 0 Marvin 26.1 7 2026-09-18 +C20337 InChIKey FPAYXBWMYIMERV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20338 SMILE CCCCCCCCCCC(CO)CCCCCCCC C20H42O 0 Marvin 26.1 7 2026-09-18 +C20338 InChI InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3 C20H42O 0 Marvin 26.1 7 2026-09-18 +C20338 InChIKey LEACJMVNYZDSKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20339 SMILE CN(C)C(C)=O C4H9NO 0 Marvin 26.1 7 2026-09-18 +C20339 InChI InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 C4H9NO 0 Marvin 26.1 7 2026-09-18 +C20339 InChIKey FXHOOIRPVKKKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20340 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C24H41O7 -1 Marvin 26.1 7 2026-09-18 +C20340 InChI InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/p-1/t19-,23+/m0/s1 C24H41O7 -1 Marvin 26.1 7 2026-09-18 +C20340 InChIKey LITUBCVUXPBCGA-WMZHIEFXSA-M Marvin 26.1 7 2026-09-18 +C20341 SMILE [Na+].[Na+].OC(CC([O-])=O)C([O-])=O C4H4Na2O5 0 Marvin 26.1 7 2026-09-18 +C20341 InChI InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2 C4H4Na2O5 0 Marvin 26.1 7 2026-09-18 +C20341 InChIKey WPUMTJGUQUYPIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20342 SMILE CC(C)COC(=O)c1ccc(O)cc1 C11H14O3 0 Marvin 26.1 7 2026-09-18 +C20342 InChI InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3 C11H14O3 0 Marvin 26.1 7 2026-09-18 +C20342 InChIKey XPJVKCRENWUEJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20343 SMILE CC(C)OC(=O)c1ccc(O)cc1 C10H12O3 0 Marvin 26.1 7 2026-09-18 +C20343 InChI InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 +C20343 InChIKey CMHMMKSPYOOVGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20344 SMILE [Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1\N=N\c1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O C20H11N2Na3O10S3 0 Marvin 26.1 7 2026-09-18 +C20344 InChI InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;; C20H11N2Na3O10S3 0 Marvin 26.1 7 2026-09-18 +C20344 InChIKey SWGJCIMEBVHMTA-ZRUFZDNISA-K Marvin 26.1 7 2026-09-18 +C20345 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 +C20345 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 +C20345 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20346 SMILE [Na+].[Na+].Nc1cc(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C16H11N3Na2O7S2 0 Marvin 26.1 7 2026-09-18 +C20346 InChI InChI=1S/C16H13N3O7S2.2Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b19-18+;; C16H11N3Na2O7S2 0 Marvin 26.1 7 2026-09-18 +C20346 InChIKey LQJVOKWHGUAUHK-BUFQOAPZSA-L Marvin 26.1 7 2026-09-18 +C20347 SMILE [Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=C2C=C(I)C(=O)C(I)=C2Oc2c(I)c([O-])c(I)cc12 C20H2Cl4I4Na2O5 0 Marvin 26.1 7 2026-09-18 +C20347 InChI InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2 C20H2Cl4I4Na2O5 0 Marvin 26.1 7 2026-09-18 +C20347 InChIKey UWBXIFCTIZXXLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20348 SMILE [Na+].CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c3ccc(cc3[o+]c2c1)N(CC)CC C27H29N2NaO7S2 0 Marvin 26.1 7 2026-09-18 +C20348 InChI InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C27H29N2NaO7S2 0 Marvin 26.1 7 2026-09-18 +C20348 InChIKey SXQCTESRRZBPHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20349 SMILE [Na+].[Na+].[O-]S(=O)(=O)c1cc(c2[nH+]c(ccc2c1)[C-]1C(=O)c2ccccc2C1=O)S([O-])(=O)=O C18H9NNa2O8S2 0 Marvin 26.1 7 2026-09-18 +C20349 InChI InChI=1S/C18H10NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8H,(H,22,23,24)(H,25,26,27);;/q-1;2*+1/p-1 C18H9NNa2O8S2 0 Marvin 26.1 7 2026-09-18 +C20349 InChIKey USTGTCBGFHFTIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20350 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H28N3O7 3 Marvin 26.1 7 2026-09-18 +C20350 InChI InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H28N3O7 3 Marvin 26.1 7 2026-09-18 +C20350 InChIKey AWRLKTYNEGEURZ-JCLMPDJQSA-Q Marvin 26.1 7 2026-09-18 +C20351 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H24N2O8 2 Marvin 26.1 7 2026-09-18 +C20351 InChI InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H24N2O8 2 Marvin 26.1 7 2026-09-18 +C20351 InChIKey NINNJPOSRPHVPI-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 +C20352 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C55H89O11P2 -3 Marvin 26.1 7 2026-09-18 +C20352 InChI InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H89O11P2 -3 Marvin 26.1 7 2026-09-18 +C20352 InChIKey NUWRQHMMPHBACN-VSQGLHABSA-K Marvin 26.1 7 2026-09-18 +C20353 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +C20353 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +C20353 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 +C20354 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 +C20354 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 +C20354 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-18 +C20355 SMILE CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC C27H50O6 0 Marvin 26.1 7 2026-09-18 +C20355 InChI InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3 C27H50O6 0 Marvin 26.1 7 2026-09-18 +C20355 InChIKey DGSZGZSCHSQXFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20356 SMILE CC(C)CCCCCCCCCCCCCCC([O-])=O C18H35O2 -1 Marvin 26.1 7 2026-09-18 +C20356 InChI InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/p-1 C18H35O2 -1 Marvin 26.1 7 2026-09-18 +C20356 InChIKey XDOFQFKRPWOURC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20357 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +C20357 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +C20357 InChIKey KCAODEOZHCZEBC-TUHJILAWSA-J Marvin 26.1 7 2026-09-18 +C20358 SMILE [Na+].[Na+].[Na+].[Ca++].CCOc1ccc(CC(CN(CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O)[NH+](CC([O-])=O)CC([O-])=O)cc1 C23H30CaN3Na3O11 2 Marvin 26.1 7 2026-09-18 +C20358 InChI InChI=1S/C23H33N3O11.Ca.3Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;+2;3*+1/p-3 C23H30CaN3Na3O11 2 Marvin 26.1 7 2026-09-18 +C20358 InChIKey NAHFLJIBOXGAOE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +C20359 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 +C20359 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-4/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 +C20359 InChIKey RRAQYLXLCYIZBB-HHKCBAECSA-J Marvin 26.1 7 2026-09-18 +C20360 SMILE [Na+].CC(=C)CS([O-])(=O)=O C4H7NaO3S 0 Marvin 26.1 7 2026-09-18 +C20360 InChI InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1 C4H7NaO3S 0 Marvin 26.1 7 2026-09-18 +C20360 InChIKey SZHIIIPPJJXYRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20361 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +C20361 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +C20361 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20362 SMILE CCC1=C(O)C(=O)C=CO1 C7H8O3 0 Marvin 26.1 7 2026-09-18 +C20362 InChI InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-18 +C20362 InChIKey YIKYNHJUKRTCJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20363 SMILE O=C1OCCO1 C3H4O3 0 Marvin 26.1 7 2026-09-18 +C20363 InChI InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 C3H4O3 0 Marvin 26.1 7 2026-09-18 +C20363 InChIKey KMTRUDSVKNLOMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20364 SMILE OC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 +C20364 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5-/m1/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +C20364 InChIKey CIWBSHSKHKDKBQ-DUZGATOHSA-M Marvin 26.1 7 2026-09-18 +C20365 SMILE CCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC C28H54O2 0 Marvin 26.1 7 2026-09-18 +C20365 InChI InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15- C28H54O2 0 Marvin 26.1 7 2026-09-18 +C20365 InChIKey SASYSVUEVMOWPL-NXVVXOECSA-N Marvin 26.1 7 2026-09-18 +C20366 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-18 +C20366 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-18 +C20366 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +C20367 SMILE [O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-18 +C20367 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3+ C7H3NO7 -2 Marvin 26.1 7 2026-09-18 +C20367 InChIKey WQSLVSOAROUIFS-MVJNYCIBSA-L Marvin 26.1 7 2026-09-18 +C20368 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 +C20368 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 +C20368 InChIKey YRIPSPRNAZBQAG-VSQGLHABSA-M Marvin 26.1 7 2026-09-18 +C20369 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O C55H88O8P -1 Marvin 26.1 7 2026-09-18 +C20369 InChI InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C55H88O8P -1 Marvin 26.1 7 2026-09-18 +C20369 InChIKey UXICLCQXEMXOGQ-JOAXIEPRSA-M Marvin 26.1 7 2026-09-18 +C20370 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 +C20370 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 +C20370 InChIKey YRIPSPRNAZBQAG-VFEJOPGXSA-M Marvin 26.1 7 2026-09-18 +C20371 SMILE COC(=O)[C@@H]1C2CCC(CC1=O)[NH+]2C C10H16NO3 1 Marvin 26.1 7 2026-09-18 +C20371 InChI InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6?,7?,9-/m1/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 +C20371 InChIKey WXEMSGQRTGSYOG-QXUHLLMWSA-O Marvin 26.1 7 2026-09-18 +C20372 SMILE COC(=O)CC(=O)CC(=O)S[*] C6H7O4S 0 Marvin 26.1 7 2026-09-18 +C20373 SMILE COC(=O)CC(O)CC(=O)S[*] C6H9O4S 0 Marvin 26.1 7 2026-09-18 +C20374 SMILE COC(=O)C\C=C\C(=O)S[*] C6H7O3S 0 Marvin 26.1 7 2026-09-18 +C20375 SMILE COC(=O)CCCC(=O)S[*] C6H9O3S 0 Marvin 26.1 7 2026-09-18 +C20376 SMILE COC(=O)CCCC(=O)CC(=O)S[*] C8H11O4S 0 Marvin 26.1 7 2026-09-18 +C20377 SMILE COC(=O)CCCC(O)CC(=O)S[*] C8H13O4S 0 Marvin 26.1 7 2026-09-18 +C20378 SMILE COC(=O)CCC\C=C\C(=O)S[*] C8H11O3S 0 Marvin 26.1 7 2026-09-18 +C20379 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +C20379 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +C20379 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 +C20380 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O C17H19O6 -1 Marvin 26.1 7 2026-09-18 +C20380 InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+ C17H19O6 -1 Marvin 26.1 7 2026-09-18 +C20380 InChIKey HPNSFSBZBAHARI-RUDMXATFSA-M Marvin 26.1 7 2026-09-18 +C20381 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-18 +C20381 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-18 +C20381 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20382 SMILE [O-]c1[nH]cc[nH+]1 C3H4N2O 0 Marvin 26.1 7 2026-09-18 +C20382 InChI InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-18 +C20382 InChIKey AICIYIDUYNFPRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20383 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C23H27O12 -1 Marvin 26.1 7 2026-09-18 +C20383 InChI InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/p-1/b9-4+/t16-,17-,18+,20-,23+/m0/s1 C23H27O12 -1 Marvin 26.1 7 2026-09-18 +C20383 InChIKey QBMSTEZXAMABFF-UEARNRKISA-M Marvin 26.1 7 2026-09-18 +C20384 SMILE [O-]C(=O)CC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +C20384 InChI InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/p-1/t4-,5-,7-/m0/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +C20384 InChIKey QDFGCLSCEPNVQP-VPLCAKHXSA-M Marvin 26.1 7 2026-09-18 +C20385 SMILE [O-]C(=O)[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C6H7N2O3S -1 Marvin 26.1 7 2026-09-18 +C20385 InChI InChI=1S/C6H8N2O3S/c9-5(10)4-3-2(1-12-4)7-6(11)8-3/h2-4H,1H2,(H,9,10)(H2,7,8,11)/p-1/t2-,3-,4+/m0/s1 C6H7N2O3S -1 Marvin 26.1 7 2026-09-18 +C20385 InChIKey ZYTPHRLFUPVWJX-YVZJFKFKSA-M Marvin 26.1 7 2026-09-18 +C20386 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1=O C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 +C20386 InChI InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 +C20386 InChIKey KCSKCIQYNAOBNQ-YBSFLMRUSA-M Marvin 26.1 7 2026-09-18 +C20387 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1(=O)=O C10H15N2O5S -1 Marvin 26.1 7 2026-09-18 +C20387 InChI InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O5S -1 Marvin 26.1 7 2026-09-18 +C20387 InChIKey QPFQYMONYBAUCY-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 +C20388 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 +C20388 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 +C20388 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-18 +C20389 SMILE [Br-].CCCCCCCCCCCC[N+](C)(C)C C15H34BrN 0 Marvin 26.1 7 2026-09-18 +C20389 InChI InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1 C15H34BrN 0 Marvin 26.1 7 2026-09-18 +C20389 InChIKey XJWSAJYUBXQQDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20390 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 +C20390 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 +C20390 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-18 +C20394 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C20394 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +C20394 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +C20395 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)C1=O)C([O-])=O C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C20395 InChI InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1 C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 +C20395 InChIKey FQYJGWJSECSVLP-AZKAKUJRSA-I Marvin 26.1 7 2026-09-18 +C20396 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-18 +C20396 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-18 +C20396 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20397 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-18 +C20397 InChI InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C15H17O5 -1 Marvin 26.1 7 2026-09-18 +C20397 InChIKey UUDKOVSZNMZKND-BDAURDKOSA-M Marvin 26.1 7 2026-09-18 +C20398 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C([O-])=O C15H17O4 -1 Marvin 26.1 7 2026-09-18 +C20398 InChI InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C15H17O4 -1 Marvin 26.1 7 2026-09-18 +C20398 InChIKey VDWJABPVVAYLBS-BPYAMOTFSA-M Marvin 26.1 7 2026-09-18 +C20399 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +C20399 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +C20399 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 +C20400 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-18 +C20400 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15?/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 +C20400 InChIKey QNHNMKVZFMGGJB-OXJFZGGMSA-M Marvin 26.1 7 2026-09-18 +C20402 SMILE C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +C20402 InChI InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +C20402 InChIKey ZMLAXRVFMBEJIF-GCTGHDABSA-M Marvin 26.1 7 2026-09-18 +C20403 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +C20403 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15?/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +C20403 InChIKey IZHNAGBQRXWHMT-DEWKPKHESA-M Marvin 26.1 7 2026-09-18 +C20404 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +C20404 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15?/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +C20404 InChIKey DCFDRCCHOOORSB-QCMHXBKZSA-M Marvin 26.1 7 2026-09-18 +C20405 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3[C@@H](O)C(C)(C)CC123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +C20405 InChI InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15?/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +C20405 InChIKey WBLTVUMJMJIOGQ-WPGHWDGSSA-M Marvin 26.1 7 2026-09-18 +C20406 SMILE CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +C20406 InChI InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 +C20406 InChIKey SEEZIOZEUUMJME-FOWTUZBSSA-M Marvin 26.1 7 2026-09-18 +C20407 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-18 +C20407 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-18 +C20407 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-18 +C20408 SMILE C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +C20408 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +C20408 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-18 +C20409 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +C20409 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +C20409 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-18 +C20410 SMILE C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O C17H22N2O2 0 Marvin 26.1 7 2026-09-18 +C20410 InChI InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C17H22N2O2 0 Marvin 26.1 7 2026-09-18 +C20410 InChIKey QQMWUGXCTSAHLX-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +C20411 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-18 +C20411 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C31H52 0 Marvin 26.1 7 2026-09-18 +C20411 InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N Marvin 26.1 7 2026-09-18 +C20412 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-18 +C20412 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C32H54 0 Marvin 26.1 7 2026-09-18 +C20412 InChIKey LYHFPFHWBXEUPX-AHFVBISTSA-N Marvin 26.1 7 2026-09-18 +C20413 SMILE CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H47N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C20413 InChI InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H47N7O20P3S -5 Marvin 26.1 7 2026-09-18 +C20413 InChIKey VHFNTMSJVWRHBO-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +C20414 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-18 +C20414 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-18 +C20414 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20415 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +C20415 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +C20415 InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 +C20416 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 +C20416 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 +C20416 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-18 +C20417 SMILE CCCCCc1cc(O)cc(O)c1C([O-])=O C12H15O4 -1 Marvin 26.1 7 2026-09-18 +C20417 InChI InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1 C12H15O4 -1 Marvin 26.1 7 2026-09-18 +C20417 InChIKey SXFKFRRXJUJGSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20418 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +C20418 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +C20418 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-18 +C20419 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +C20419 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +C20419 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-18 +C20420 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +C20420 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 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CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O16P4 -5 Marvin 26.1 7 2026-09-18 +C20422 InChI InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 C6H11O16P4 -5 Marvin 26.1 7 2026-09-18 +C20422 InChIKey UXNHAIRVTPGNPL-KVTDHHQDSA-I Marvin 26.1 7 2026-09-18 +C20423 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +C20423 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +C20423 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-18 +C20424 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +C20424 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +C20424 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-18 +C20425 SMILE CC1=C(C=O)C(C)(C)CCC1 C10H16O 0 Marvin 26.1 7 2026-09-18 +C20425 InChI InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +C20425 InChIKey MOQGCGNUWBPGTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20426 SMILE C\C(\C=C\C([O-])=O)=C/C=C/C=C(\C)/C=C/C([O-])=O C14H14O4 -2 Marvin 26.1 7 2026-09-18 +C20426 InChI InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/p-2/b4-3+,9-7+,10-8+,11-5+,12-6+ C14H14O4 -2 Marvin 26.1 7 2026-09-18 +C20426 InChIKey UXBCAWHJMZPSBQ-HBPHNZTASA-L Marvin 26.1 7 2026-09-18 +C20427 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C20427 InChI InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-4/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1 C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C20427 InChIKey XKBQJSBUHZIVDD-SKYXNNIUSA-J Marvin 26.1 7 2026-09-18 +C20428 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +C20428 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +C20428 InChIKey QPRQNCDEPWLQRO-GQSKFBJNSA-N Marvin 26.1 7 2026-09-18 +C20429 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +C20429 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +C20429 InChIKey QPRQNCDEPWLQRO-IRVDFSNZSA-N Marvin 26.1 7 2026-09-18 +C20430 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-18 +C20430 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-18 +C20430 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-18 +C20431 SMILE C[C@@H]1[C@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +C20431 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +C20431 InChIKey HKSHEXWQPGOEAT-OODIPLFNSA-N Marvin 26.1 7 2026-09-18 +C20432 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C30H50 0 Marvin 26.1 7 2026-09-18 +C20432 InChI InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30?/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 +C20432 InChIKey LRCNPQXZCZKGDI-BWVPLTABSA-N Marvin 26.1 7 2026-09-18 +C20433 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 +C20433 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31?/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 +C20433 InChIKey FJYZTSTYDFHWJY-XTXCCEEPSA-N Marvin 26.1 7 2026-09-18 +C20434 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 +C20434 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31?/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 +C20434 InChIKey UJRFKENHJISTAF-HZJHGMKZSA-N Marvin 26.1 7 2026-09-18 +C20435 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 +C20435 InChI 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InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-18 +C20496 InChIKey JVROXMCODLRLLV-LCENJUANSA-N Marvin 26.1 7 2026-09-18 +C20497 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 +C20497 InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 +C20497 InChIKey IGGGNUSEBUZFTR-YETNCWQZSA-I Marvin 26.1 7 2026-09-18 +C20498 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 +C20498 InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 +C20498 InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-18 +C20499 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-18 +C20499 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 +C20499 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C20500 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 +C20500 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +C20500 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-18 +C20501 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 +C20501 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +C20501 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 +C20502 SMILE CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H18O8 0 Marvin 26.1 7 2026-09-18 +C20502 InChI InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1 C20H18O8 0 Marvin 26.1 7 2026-09-18 +C20502 InChIKey JJDSVOQKAOJVOK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +C20503 SMILE CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-18 +C20503 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O8 0 Marvin 26.1 7 2026-09-18 +C20503 InChIKey JGXCLZAVTLWCBF-LXGOIASLSA-N Marvin 26.1 7 2026-09-18 +C20504 SMILE CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H17O8 -1 Marvin 26.1 7 2026-09-18 +C20504 InChI InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O8 -1 Marvin 26.1 7 2026-09-18 +C20504 InChIKey HORUZDQRRJSTED-SECBINFHSA-M Marvin 26.1 7 2026-09-18 +C20505 SMILE CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O9 0 Marvin 26.1 7 2026-09-18 +C20505 InChI InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O9 0 Marvin 26.1 7 2026-09-18 +C20505 InChIKey DYJNRRXQVSJBAA-LXGOIASLSA-N Marvin 26.1 7 2026-09-18 +C20506 SMILE CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-18 +C20506 InChI InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O9 -1 Marvin 26.1 7 2026-09-18 +C20506 InChIKey BWYUKBCRHDFWFF-SECBINFHSA-M Marvin 26.1 7 2026-09-18 +C20507 SMILE OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C18H14O8 0 Marvin 26.1 7 2026-09-18 +C20507 InChI InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/t7-,18-/m0/s1 C18H14O8 0 Marvin 26.1 7 2026-09-18 +C20507 InChIKey CMMJVRKBQZHKPV-VIIUKITBSA-N Marvin 26.1 7 2026-09-18 +C20508 SMILE OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C18H16O8 0 Marvin 26.1 7 2026-09-18 +C20508 InChI InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m1/s1 C18H16O8 0 Marvin 26.1 7 2026-09-18 +C20508 InChIKey ZLIRCPWCWHTYNP-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +C20509 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O C18H38N4O11 4 Marvin 26.1 7 2026-09-18 +C20509 InChI InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1 C18H38N4O11 4 Marvin 26.1 7 2026-09-18 +C20509 InChIKey FQALWUBUOWECTR-WSWRBCCJSA-R Marvin 26.1 7 2026-09-18 +C20510 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C C30H48O3 0 Marvin 26.1 7 2026-09-18 +C20510 InChI InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-18 +C20510 InChIKey JCGXIYQLRYPHDG-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 +C20511 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-18 +C20511 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-18 +C20511 InChIKey OTKNPGBTQXVJNH-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 +C20512 SMILE CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +C20512 InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/p-1/t18-,19-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +C20512 InChIKey GLWYBXPXOSKQAW-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +C20513 SMILE CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +C20513 InChI InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/p-1/t18-,19-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +C20513 InChIKey CBQDILZSSFDSDL-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +C20514 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 +C20514 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 +C20514 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +C20515 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 +C20515 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 +C20515 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20516 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 +C20516 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 +C20516 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 +C20517 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C20517 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 +C20517 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +C20518 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -2 Marvin 26.1 7 2026-09-18 +C20518 InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1 C43H87O6P -2 Marvin 26.1 7 2026-09-18 +C20518 InChIKey UKQGAMWGTOTQPC-ALOLAALWSA-L Marvin 26.1 7 2026-09-18 +C20519 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 +C20519 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 +C20519 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +C20520 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C20520 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 +C20520 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-18 +C20521 SMILE CC(C)C[C@@H]1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-18 +C20521 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1 C15H18N2O2 0 Marvin 26.1 7 2026-09-18 +C20521 InChIKey JYJCBJDZVMKEFV-VWLVURMCSA-N Marvin 26.1 7 2026-09-18 +C20522 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C20522 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 +C20522 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20525 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39N 0 Marvin 26.1 7 2026-09-18 +C20525 InChI InChI=1S/C28H39N/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29-28-18-7-6-17-27(26)28/h6-7,11,13,15,17-19,21,29H,8-10,12,14,16,20H2,1-5H3/b23-13+,24-15+,25-19+ C28H39N 0 Marvin 26.1 7 2026-09-18 +C20525 InChIKey NABXYEMKOPGTET-XKFYHEJLSA-N Marvin 26.1 7 2026-09-18 +C20526 SMILE CC(C)=CCC[C@]1(C)O[C@H]1CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39NO 0 Marvin 26.1 7 2026-09-18 +C20526 InChI InChI=1S/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-18 +C20526 InChIKey QYURLADRFYOWFT-FAHBDJPOSA-N Marvin 26.1 7 2026-09-18 +C20527 SMILE CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO 0 Marvin 26.1 7 2026-09-18 +C20527 InChI InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-18 +C20527 InChIKey XOLHQUYGSUGTQA-DFGZTGKASA-N Marvin 26.1 7 2026-09-18 +C20528 SMILE CC(C)(O)[C@@H]1C[C@H]2O[C@@]22[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 +C20528 InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19+,20-,21-,22+,25-,26+,27-/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 +C20528 InChIKey ZUYOYPXENZYYBN-SDVLGWPOSA-N Marvin 26.1 7 2026-09-18 +C20529 SMILE CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO2 0 Marvin 26.1 7 2026-09-18 +C20529 InChI InChI=1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 +C20529 InChIKey MGMVWCQTEHKAMT-LGMOUBFGSA-N Marvin 26.1 7 2026-09-18 +C20530 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 +C20530 InChI InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 +C20530 InChIKey WLAIEIMDXUAGPY-HSECPPETSA-N Marvin 26.1 7 2026-09-18 +C20531 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O C27H33NO3 0 Marvin 26.1 7 2026-09-18 +C20531 InChI InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1 C27H33NO3 0 Marvin 26.1 7 2026-09-18 +C20531 InChIKey GYSZYWSJZCKCBD-LXGUAGHKSA-N Marvin 26.1 7 2026-09-18 +C20532 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C C37H51NO5 0 Marvin 26.1 7 2026-09-18 +C20532 InChI InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1 C37H51NO5 0 Marvin 26.1 7 2026-09-18 +C20532 InChIKey HLCKUKPXCBHDAV-HNOCWHLJSA-N Marvin 26.1 7 2026-09-18 +C20533 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C37H47NO6 0 Marvin 26.1 7 2026-09-18 +C20533 InChI InChI=1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3/t18-,22+,24-,26-,28+,29+,31+,34+,35+,36-,37-/m0/s1 C37H47NO6 0 Marvin 26.1 7 2026-09-18 +C20533 InChIKey WKUCFTWHKWDORS-UQJAYCGQSA-N Marvin 26.1 7 2026-09-18 +C20534 SMILE CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO2 0 Marvin 26.1 7 2026-09-18 +C20534 InChI InChI=1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1 C27H35NO2 0 Marvin 26.1 7 2026-09-18 +C20534 InChIKey FDYCJJJTQUSEOV-HEPDKZGESA-N Marvin 26.1 7 2026-09-18 +C20535 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 +C20535 InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 +C20535 InChIKey FROHWGGMFSFTTA-PEYQONPESA-N Marvin 26.1 7 2026-09-18 +C20536 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 +C20536 InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 +C20536 InChIKey SVYIMXYKHRBHSG-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 +C20542 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)[C@]22O[C@@H]2[C@@H]1O C27H35NO4 0 Marvin 26.1 7 2026-09-18 +C20542 InChI InChI=1S/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3/t14-,18+,19-,20+,22-,23+,25-,26+,27-/m0/s1 C27H35NO4 0 Marvin 26.1 7 2026-09-18 +C20542 InChIKey HQCFFTUWLGPTOV-AUKBYRCRSA-N Marvin 26.1 7 2026-09-18 +C20543 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C27H35NO5 0 Marvin 26.1 7 2026-09-18 +C20543 InChI InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1 C27H35NO5 0 Marvin 26.1 7 2026-09-18 +C20543 InChIKey AKOANWZRKXOJTC-ZWNZASDISA-N Marvin 26.1 7 2026-09-18 +C20545 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C32H43NO5 0 Marvin 26.1 7 2026-09-18 +C20545 InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H43NO5 0 Marvin 26.1 7 2026-09-18 +C20545 InChIKey GLVMTITYOKYZRQ-JSVBYLJXSA-N Marvin 26.1 7 2026-09-18 +C20546 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 +C20546 InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 +C20546 InChIKey WUOATFFODCBZBE-SCGIUCFSSA-N Marvin 26.1 7 2026-09-18 +C20548 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C37H49NO7 0 Marvin 26.1 7 2026-09-18 +C20548 InChI InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21+,23-,25-,27+,29-,30+,34+,35+,36-,37-/m0/s1 C37H49NO7 0 Marvin 26.1 7 2026-09-18 +C20548 InChIKey GIHSQRKLXKCZNX-FHDNRYQMSA-N Marvin 26.1 7 2026-09-18 +C20549 SMILE CC(=O)OC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C39H51NO8 0 Marvin 26.1 7 2026-09-18 +C20549 InChI InChI=1S/C39H51NO8/c1-18(41)46-35(6,7)31-29(43)32-39(47-32)25(45-31)13-14-36(8)37(9)19(12-15-38(36,39)44)16-22-26-21-17-23-27(34(4,5)48-33(23,2)3)28(42)20(21)10-11-24(26)40-30(22)37/h10-11,19,23,25,27,29,31-32,40,43-44H,12-17H2,1-9H3/t19-,23+,25-,27-,29+,31-,32+,36+,37+,38-,39-/m0/s1 C39H51NO8 0 Marvin 26.1 7 2026-09-18 +C20549 InChIKey VNMQQZRCEWTMBA-RBWQMGEFSA-N Marvin 26.1 7 2026-09-18 +C20550 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C42H57NO7 0 Marvin 26.1 7 2026-09-18 +C20550 InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 C42H57NO7 0 Marvin 26.1 7 2026-09-18 +C20550 InChIKey XERCMAQJPCQQAO-OKQVYEMSSA-N Marvin 26.1 7 2026-09-18 +C20551 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)[C@@H]8[C@@H](Cc7c65)C(C)(C)OC8(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 +C20551 InChI InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 +C20551 InChIKey HGBZMCXKHKZYBF-WZGHVFPCSA-N Marvin 26.1 7 2026-09-18 +C20552 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33C(O[C@@H]2C(C)(C)O1)=CC[C@]1(C)[C@]2(C)[C@H](Cc4c2[nH]c2ccccc42)CC[C@@]31O C32H39NO5 0 Marvin 26.1 7 2026-09-18 +C20552 InChI InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H39NO5 0 Marvin 26.1 7 2026-09-18 +C20552 InChIKey LUGOSEHTWGECJM-KYKWBTGESA-N Marvin 26.1 7 2026-09-18 +C20553 SMILE CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3 C27H31NO3 0 Marvin 26.1 7 2026-09-18 +C20553 InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 C27H31NO3 0 Marvin 26.1 7 2026-09-18 +C20553 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N Marvin 26.1 7 2026-09-18 +C20554 SMILE CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +C20554 InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +C20554 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N Marvin 26.1 7 2026-09-18 +C20555 SMILE CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +C20555 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +C20555 InChIKey YVDJBQQJIDPRKP-SLUQHKSNSA-N Marvin 26.1 7 2026-09-18 +C20558 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 +C20558 InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21-,22-,24-,26-,27+/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 +C20558 InChIKey FROHWGGMFSFTTA-JJDIRLSQSA-N Marvin 26.1 7 2026-09-18 +C20559 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-18 +C20559 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-18 +C20559 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +C20560 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-18 +C20560 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-18 +C20560 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +C20561 SMILE CC(C)=CCc1cc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@H](O[C@H]6CC[C@]5(C)[C@@]34C)C(C)(C)O)c2cc1CC=C(C)C C37H49NO4 0 Marvin 26.1 7 2026-09-18 +C20561 InChI InChI=1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1 C37H49NO4 0 Marvin 26.1 7 2026-09-18 +C20561 InChIKey YMPSZJNRZBHLRI-OGYDQXLWSA-N Marvin 26.1 7 2026-09-18 +C20562 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 +C20562 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 +C20562 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-18 +C20563 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 +C20563 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 +C20563 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +C20564 SMILE COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C32H41N3O7 0 Marvin 26.1 7 2026-09-18 +C20564 InChI InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1 C32H41N3O7 0 Marvin 26.1 7 2026-09-18 +C20564 InChIKey ACGHJVZDNQZJOV-BMOJZYMJSA-N Marvin 26.1 7 2026-09-18 +C20565 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +C20565 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +C20565 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 +C20566 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C20566 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +C20566 InChIKey FBQANDYMCCZFCT-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +C20567 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 +C20567 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 +C20567 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 +C20568 SMILE OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 +C20568 InChI InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m0/s1 C10H18O9 0 Marvin 26.1 7 2026-09-18 +C20568 InChIKey YKHKYDDELRYDNQ-WGLSOIFHSA-N Marvin 26.1 7 2026-09-18 +C20569 SMILE OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +C20569 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +C20569 InChIKey HMFHBZSHGGEWLO-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 +C20570 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 +C20570 InChI InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10+/m0/s1 C10H18O9 0 Marvin 26.1 7 2026-09-18 +C20570 InChIKey HANDMAIZTZRPTQ-PMOQGPMASA-N Marvin 26.1 7 2026-09-18 +C20571 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C15H26O13 0 Marvin 26.1 7 2026-09-18 +C20571 InChI InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1 C15H26O13 0 Marvin 26.1 7 2026-09-18 +C20571 InChIKey OUGBMVAQMSBUQH-AVVLTFFASA-N Marvin 26.1 7 2026-09-18 +C20572 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H34O17 0 Marvin 26.1 7 2026-09-18 +C20572 InChI InChI=1S/C20H34O17/c21-1-5-9(22)14(27)18(35-5)32-3-7-11(24)16(29)20(37-7)33-4-8-12(25)15(28)19(36-8)31-2-6-10(23)13(26)17(30)34-6/h5-30H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17?,18+,19+,20+/m0/s1 C20H34O17 0 Marvin 26.1 7 2026-09-18 +C20572 InChIKey SSTRHYGKXBFFON-KDVZLBJDSA-N Marvin 26.1 7 2026-09-18 +C20573 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C([O-])=O C22H35O19 -1 Marvin 26.1 7 2026-09-18 +C20573 InChI InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19?,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-18 +C20573 InChIKey DWUMRQPTCMDVJD-NREUCUKASA-M Marvin 26.1 7 2026-09-18 +C20574 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4- C8H7O6 -3 Marvin 26.1 7 2026-09-18 +C20581 InChIKey WXZASCSXAMHFCX-PLNGDYQASA-K Marvin 26.1 7 2026-09-18 +C20582 SMILE [O-]C(=O)CCCC\C(=C\C([O-])=O)C([O-])=O C9H9O6 -3 Marvin 26.1 7 2026-09-18 +C20582 InChI InChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b6-5- C9H9O6 -3 Marvin 26.1 7 2026-09-18 +C20582 InChIKey NGULBISQWGMRGK-WAYWQWQTSA-K Marvin 26.1 7 2026-09-18 +C20583 SMILE Oc1cc(O)c2C(=O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3C(=O)c2c1 C18H10O7 0 Marvin 26.1 7 2026-09-18 +C20583 InChI InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/t7-,18+/m0/s1 C18H10O7 0 Marvin 26.1 7 2026-09-18 +C20583 InChIKey SJNDYXPJRUTLNW-ULCDLSAGSA-N Marvin 26.1 7 2026-09-18 +C20584 SMILE 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InChI InChI=1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1 C28H37NO3 0 Marvin 26.1 7 2026-09-18 +C20587 InChIKey AYNSNFZADBZRGD-QEXKWOBCSA-N Marvin 26.1 7 2026-09-18 +C20588 SMILE Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c([O-])c(Br)c1 C19H5Br8O5S -1 Marvin 26.1 7 2026-09-18 +C20588 InChI InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H/p-1 C19H5Br8O5S -1 Marvin 26.1 7 2026-09-18 +C20588 InChIKey QPMIVFWZGPTDPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20589 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C6H12NO9P -2 Marvin 26.1 7 2026-09-18 +C20589 InChI InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1 C6H12NO9P -2 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +C20591 InChIKey VRGWBRLULZUWAJ-UEWDWXLZSA-N Marvin 26.1 7 2026-09-18 +C20592 SMILE [O-]C1=CC(=O)C1=O C4HO3 -1 Marvin 26.1 7 2026-09-18 +C20592 InChI InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H/p-1 C4HO3 -1 Marvin 26.1 7 2026-09-18 +C20592 InChIKey KGPQKNJSZNXOPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20593 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=C[C@H]1O C27H35NO4 0 Marvin 26.1 7 2026-09-18 +C20593 InChI InChI=1S/C27H35NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20-21,23,28-31H,9-13H2,1-4H3/t15-,20+,21-,23-,25+,26+,27+/m0/s1 C27H35NO4 0 Marvin 26.1 7 2026-09-18 +C20593 InChIKey KIGDQFBCIVWTLT-ICMCZUSISA-N Marvin 26.1 7 2026-09-18 +C20594 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc(CC=C(C)C)c(CC=C(C)C)c54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C42H59NO5 0 Marvin 26.1 7 2026-09-18 +C20594 InChI InChI=1S/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1 C42H59NO5 0 Marvin 26.1 7 2026-09-18 +C20594 InChIKey UGMIZDAXWBVEKZ-VBESAKQLSA-N Marvin 26.1 7 2026-09-18 +C20595 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@@H]6O[C@@H](OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C C42H57NO5 0 Marvin 26.1 7 2026-09-18 +C20595 InChI InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1 C42H57NO5 0 Marvin 26.1 7 2026-09-18 +C20595 InChIKey HXQRMKPANJZAHF-GYGPEUFLSA-N Marvin 26.1 7 2026-09-18 +C20596 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)C2=C[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)ccc3[nH]c4c1c23 C37H45NO4 0 Marvin 26.1 7 2026-09-18 +C20596 InChI InChI=1S/C37H45NO4/c1-17(2)31-25(39)16-22-26(41-31)11-12-35(6)36(7)21(10-13-37(22,35)40)32-30-29-24(38-33(30)36)9-8-19-14-18(3)20-15-23(28(20)27(19)29)34(4,5)42-32/h8-9,16,20-21,23,25-26,28,31-32,38-40H,1,3,10-15H2,2,4-7H3/t20-,21+,23+,25-,26+,28+,31-,32+,35-,36-,37-/m1/s1 C37H45NO4 0 Marvin 26.1 7 2026-09-18 +C20596 InChIKey XOASTWITKYDKAJ-PPQPEBMASA-N Marvin 26.1 7 2026-09-18 +C20597 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5ccc6[nH]c4c1c6c5[C@]23O C37H45NO6 0 Marvin 26.1 7 2026-09-18 +C20597 InChI InChI=1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3/t19-,20+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 C37H45NO6 0 Marvin 26.1 7 2026-09-18 +C20597 InChIKey LTCFBVUSILPMGG-BRSLXYMHSA-N Marvin 26.1 7 2026-09-18 +C20598 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)c(Cl)cc3[nH]c4c1c23 C37H44ClNO5 0 Marvin 26.1 7 2026-09-18 +C20598 InChI InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 C37H44ClNO5 0 Marvin 26.1 7 2026-09-18 +C20598 InChIKey YWORPEZTBDVGCS-JCMMWUKFSA-N Marvin 26.1 7 2026-09-18 +C20599 SMILE CC1(C)O[C@@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@@H](CC[C@@]34O)[C@@H]3OC(C)(C)[C@H]4C[C@@H]6C(=C)Cc7c(Cl)cc8[nH]c5c3c8c7[C@]46O)O[C@H]12 C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 +C20599 InChI InChI=1S/C37H44ClNO6/c1-15-12-16-19(38)14-20-23-24-26(43-31(2,3)21-13-18(15)36(21,41)25(16)23)17-8-11-35(40)33(6,34(17,7)28(24)39-20)10-9-22-37(35)30(45-37)27-29(42-22)32(4,5)44-27/h14,17-18,21-22,26-27,29-30,39-41H,1,8-13H2,2-7H3/t17-,18+,21+,22-,26-,27-,29-,30+,33+,34+,35-,36+,37-/m0/s1 C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 +C20599 InChIKey HYLKKEXCEIKCIN-XKRGAXACSA-N Marvin 26.1 7 2026-09-18 +C20600 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4cc6C7=CC(C)(C)OC(C)(C)[C@H]7[C@H](O)c6cc54)CC[C@@]3(O)C2=C[C@H]1O C37H47NO5 0 Marvin 26.1 7 2026-09-18 +C20600 InChI InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3/t19-,27+,28-,29+,30+,31+,35+,36+,37+/m0/s1 C37H47NO5 0 Marvin 26.1 7 2026-09-18 +C20600 InChIKey FYYNBFCZCKFSKS-QSDHUPEDSA-N Marvin 26.1 7 2026-09-18 +C20601 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4cc6C7=CC(C)(C)OC(C)(C)[C@H]7Cc6cc54)CC[C@@]3(O)C2=C[C@H]1O C37H47NO4 0 Marvin 26.1 7 2026-09-18 +C20601 InChI InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26-,29+,30-,31+,35+,36+,37+/m0/s1 C37H47NO4 0 Marvin 26.1 7 2026-09-18 +C20601 InChIKey HVLXXQDJGPKVMK-NCVKUBNTSA-N Marvin 26.1 7 2026-09-18 +C20602 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +C20602 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +C20602 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 +C20603 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-18 +C20603 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-18 +C20603 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-18 +C20604 SMILE COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O3 0 Marvin 26.1 7 2026-09-18 +C20604 InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 C22H25N3O3 0 Marvin 26.1 7 2026-09-18 +C20604 InChIKey DBEYVIGIPJSTOR-FHWLQOOXSA-N Marvin 26.1 7 2026-09-18 +C20605 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O5 0 Marvin 26.1 7 2026-09-18 +C20605 InChI InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1 C22H25N3O5 0 Marvin 26.1 7 2026-09-18 +C20605 InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-N Marvin 26.1 7 2026-09-18 +C20607 SMILE COc1ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 +C20607 InChI InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/p-1/t19-,20-/m0/s1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 +C20607 InChIKey XNRPVPHNDQHWLJ-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 +C20608 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +C20608 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +C20608 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +C20609 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 +C20609 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 +C20609 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20612 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 +C20612 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 +C20612 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 +C20613 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +C20613 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +C20613 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-18 +C20614 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +C20614 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +C20614 InChIKey OHNBRQGGOHMIAP-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 +C20617 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C20617 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C20617 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 +C20618 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C20618 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C20618 InChIKey UUCCUHBMBRNBLG-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 +C20619 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C20619 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +C20619 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 +C20620 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +C20620 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +C20620 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-18 +C20621 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +C20621 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +C20621 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-18 +C20622 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +C20622 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +C20622 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-18 +C20623 SMILE CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O C39H68O2S2 0 Marvin 26.1 7 2026-09-18 +C20623 InChI InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3 C39H68O2S2 0 Marvin 26.1 7 2026-09-18 +C20623 InChIKey UVCQOKDZGIAHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20624 SMILE CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O C39H66O2S2 0 Marvin 26.1 7 2026-09-18 +C20624 InChI InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 C39H66O2S2 0 Marvin 26.1 7 2026-09-18 +C20624 InChIKey GHRWXPXOBGRSHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20625 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +C20625 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +C20625 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-18 +C20626 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +C20626 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88?,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +C20626 InChIKey UQYSJTDLRLYPNU-ABPCESQWSA-J Marvin 26.1 7 2026-09-18 +C20627 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +C20627 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40?,41?,42?,43?,44?,45?,46-,47+,49+,50+,51+/m0/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +C20627 InChIKey JXITWCJAPKTFER-DNLMLEHESA-K Marvin 26.1 7 2026-09-18 +C20628 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-18 +C20628 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38?,39?,40?,41?,42?,43?,44-,45-/m0/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-18 +C20628 InChIKey REWAKYJADCBFMU-CIFIPRASSA-M Marvin 26.1 7 2026-09-18 +C20629 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-18 +C20629 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-18 +C20629 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20630 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-18 +C20630 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-18 +C20630 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-18 +C20631 SMILE [NH3+][C@@H]([C@H](O)C([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C20631 InChI InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +C20631 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 +C20632 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O4 0 Marvin 26.1 7 2026-09-18 +C20632 InChI InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18+,19+,20-/m1/s1 C20H26O4 0 Marvin 26.1 7 2026-09-18 +C20632 InChIKey GKRMJALKMNRHGF-OKBBACTKSA-N Marvin 26.1 7 2026-09-18 +C20633 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-18 +C20633 InChI InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18+,19+,20-/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 +C20633 InChIKey XBDTWBSMNXMGIJ-CPSMVOCUSA-N Marvin 26.1 7 2026-09-18 +C20634 SMILE COC(=O)c1ccccc1N C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C20634 InChI InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +C20634 InChIKey VAMXMNNIEUEQDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20635 SMILE COC(=O)Cc1c[nH]c2ccccc12 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +C20635 InChI InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +C20635 InChIKey KTHADMDGDNYQRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20636 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +C20636 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +C20636 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +C20637 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)cc2OC1=O)C([O-])=O C16H10N2O7 -2 Marvin 26.1 7 2026-09-18 +C20637 InChI InChI=1S/C16H12N2O7/c1-6-9(15(22)23)5-17-11(6)14(21)18-12-13(20)8-3-2-7(19)4-10(8)25-16(12)24/h2-5,17,19-20H,1H3,(H,18,21)(H,22,23)/p-2 C16H10N2O7 -2 Marvin 26.1 7 2026-09-18 +C20637 InChIKey APLLJBJPUGBNAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20638 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +C20638 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +C20638 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-18 +C20639 SMILE [NH3+][C@@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +C20639 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +C20639 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +C20640 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +C20640 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +C20640 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 +C20641 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 +C20641 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 +C20641 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-18 +C20642 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 +C20642 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37?,38?,39?,40?,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 +C20642 InChIKey ZEUIOZPPYUDCRR-RSLURMCMSA-K Marvin 26.1 7 2026-09-18 +C20643 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 +C20643 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 +C20643 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20644 SMILE [NH3+][C@@H](CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-18 +C20644 InChI InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/t3-,4?,6?/m0/s1 C7H12NO9P -2 Marvin 26.1 7 2026-09-18 +C20644 InChIKey OABFYXXSGQYCAM-ZNRXLLLOSA-L Marvin 26.1 7 2026-09-18 +C20645 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C20645 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +C20645 InChIKey QPJVMBTYPHYUOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20646 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +C20646 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +C20646 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C20651 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +C20651 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +C20651 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +C20653 SMILE OC(CC([O-])=O)(Cc1ccccc1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 +C20653 InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2/t11-/m1/s1 C11H10O5 -2 Marvin 26.1 7 2026-09-18 +C20653 InChIKey ZNAJIKYTBCGAQQ-LLVKDONJSA-L Marvin 26.1 7 2026-09-18 +C20654 SMILE OC(C(Cc1ccccc1)C([O-])=O)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 +C20654 InChI InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-18 +C20654 InChIKey SDRCJDXJFGYTRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20657 SMILE C[C@@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 +C20657 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C4H10O2 0 Marvin 26.1 7 2026-09-18 +C20657 InChIKey OWBTYPJTUOEWEK-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 +C20658 SMILE CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +C20658 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +C20658 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +C20663 SMILE [*]NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC([*])=O C7H9N4O2 1 Marvin 26.1 7 2026-09-18 +C20664 SMILE CC1(C)C2CCC1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C20664 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +C20664 InChIKey VZPAJODTZAAANV-CCNFQMFXSA-K Marvin 26.1 7 2026-09-18 +C20666 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +C20666 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +C20666 InChIKey PKYGGJJSPHKEPX-SOSDAJRSSA-J Marvin 26.1 7 2026-09-18 +C20667 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +C20667 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +C20667 InChIKey ULCYRFMKALIVKM-BIBXUMTPSA-J Marvin 26.1 7 2026-09-18 +C20668 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +C20668 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 +C20668 InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-18 +C20669 SMILE Nc1ccc(Cl)cc1O C6H6ClNO 0 Marvin 26.1 7 2026-09-18 +C20669 InChI InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C6H6ClNO 0 Marvin 26.1 7 2026-09-18 +C20669 InChIKey FZCQMIRJCGWWCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20670 SMILE [NH3+]\C(=C\C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 +C20670 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 +C20670 InChIKey YEIFVAPTZWXPNE-GRSRPBPQSA-N Marvin 26.1 7 2026-09-18 +C20672 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 +C20672 InChI InChI=1S/C18H27N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 +C20672 InChIKey LYAUULHYMIMPRX-XEDXKBCUSA-K Marvin 26.1 7 2026-09-18 +C20673 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +C20673 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +C20673 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C20674 SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +C20674 InChI InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +C20674 InChIKey OGHAROSJZRTIOK-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +C20675 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C20676 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 +C20677 SMILE Oc1ccc(\C=C\C(\[O-])=N\[C@H]2CCOC2=O)cc1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 +C20677 InChI InChI=1S/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/p-1/b6-3+/t11-/m0/s1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 +C20677 InChIKey CCIXZFJYFQJTGK-GQOHGMTASA-M Marvin 26.1 7 2026-09-18 +C20678 SMILE 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OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C20680 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +C20680 InChIKey WPAMZTWLKIDIOP-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 +C20681 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +C20681 InChI InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ C20H34O 0 Marvin 26.1 7 2026-09-18 +C20681 InChIKey IQDXAJNQKSIPGB-HQSZAHFGSA-N Marvin 26.1 7 2026-09-18 +C20682 SMILE C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C20682 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +C20682 InChIKey NPFKVELMLMVECN-LEBCEQFGSA-K Marvin 26.1 7 2026-09-18 +C20683 SMILE [*]CCC(=O)S[*] C3H4OS 0 Marvin 26.1 7 2026-09-18 +C20684 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 +C20684 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 +C20684 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +C20685 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +C20685 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +C20685 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +C20686 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C20686 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +C20686 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +C20687 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +C20687 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +C20687 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +C20689 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C29H33NO10 0 Marvin 26.1 7 2026-09-18 +C20689 InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 C29H33NO10 0 Marvin 26.1 7 2026-09-18 +C20689 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N Marvin 26.1 7 2026-09-18 +C20690 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +C20690 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +C20690 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-18 +C20692 SMILE C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H36O 0 Marvin 26.1 7 2026-09-18 +C20692 InChI InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- C27H36O 0 Marvin 26.1 7 2026-09-18 +C20692 InChIKey PJEHRCCPERVGEC-OLTPUEGQSA-N Marvin 26.1 7 2026-09-18 +C20693 SMILE C\C(=C\OC1OC(=O)C(C)=C1)\C=C\C1=C(C)CCCC1(C)C C19H26O3 0 Marvin 26.1 7 2026-09-18 +C20693 InChI InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12- C19H26O3 0 Marvin 26.1 7 2026-09-18 +C20693 InChIKey OTIYLZVFQIMLQH-FRGMPSNRSA-N Marvin 26.1 7 2026-09-18 +C20694 SMILE C\C(\C=C\C=O)=C/C=C/O C8H10O2 0 Marvin 26.1 7 2026-09-18 +C20694 InChI InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+ C8H10O2 0 Marvin 26.1 7 2026-09-18 +C20694 InChIKey TYQZWSFEJJSSQR-YUHMVAQCSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ C16H26 0 Marvin 26.1 7 2026-09-18 +C20700 InChIKey CWLVBFJCJXHUCF-RNPYNJAESA-N Marvin 26.1 7 2026-09-18 +C20701 SMILE CC(=O)C=C C4H6O 0 Marvin 26.1 7 2026-09-18 +C20701 InChI InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 C4H6O 0 Marvin 26.1 7 2026-09-18 +C20701 InChIKey FUSUHKVFWTUUBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20702 SMILE CCCCCCCC[C@H](OO)\C=C\CCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +C20702 InChI InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+/t17-/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 +C20702 InChIKey HTIQDCPWTUODDW-VMEIHUARSA-M Marvin 26.1 7 2026-09-18 +C20703 SMILE CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +C20703 InChI 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C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H52O8 0 Marvin 26.1 7 2026-09-18 +C20709 InChI InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H52O8 0 Marvin 26.1 7 2026-09-18 +C20709 InChIKey WXMARHKAXWRNDM-GAMIEDRGSA-N Marvin 26.1 7 2026-09-18 +C20710 SMILE O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C20710 InChI InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m1/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +C20710 InChIKey HEZMWWAKWCSUCB-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 +C20711 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-18 +C20711 InChI 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InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 C54H92O23 0 Marvin 26.1 7 2026-09-18 +C20713 InChIKey GZYPWOGIYAIIPV-JBDTYSNRSA-N Marvin 26.1 7 2026-09-18 +C20714 SMILE CCCCCCCC(=O)CC([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C20714 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +C20714 InChIKey YXTHWTPUTHTODU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20715 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O3 0 Marvin 26.1 7 2026-09-18 +C20715 InChI InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 C30H52O3 0 Marvin 26.1 7 2026-09-18 +C20715 InChIKey PYXFVCFISTUSOO-HKUCOEKDSA-N Marvin 26.1 7 2026-09-18 +C20716 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C30H52O4 0 Marvin 26.1 7 2026-09-18 +C20716 InChI InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 C30H52O4 0 Marvin 26.1 7 2026-09-18 +C20716 InChIKey SHCBCKBYTHZQGZ-CJPZEJHVSA-N Marvin 26.1 7 2026-09-18 +C20717 SMILE CC1OC(C)=C(O)C1=O C6H8O3 0 Marvin 26.1 7 2026-09-18 +C20717 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 +C20717 InChIKey INAXVXBDKKUCGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20718 SMILE CC1=C(O)C(=O)C(=C)O1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C20718 InChI InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 +C20718 InChIKey NPMQEIOINVDLMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20719 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 +C20719 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-7/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 +C20719 InChIKey JHIKFOISFAQTJQ-YZANBJIASA-G Marvin 26.1 7 2026-09-18 +C20720 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 +C20720 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 +C20720 InChIKey QCHYVJAUGVHJHX-PZIRYZLHSA-G Marvin 26.1 7 2026-09-18 +C20721 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +C20724 SMILE CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +C20724 InChI InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20724 InChIKey WXQGPFZDVCRBME-BPLDGKMQSA-N Marvin 26.1 7 2026-09-18 +C20725 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-18 +C20725 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 +C20725 InChIKey RLDVZILFNVRJTL-IWFVLDDISA-N Marvin 26.1 7 2026-09-18 +C20726 SMILE O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C11H13O8P -2 Marvin 26.1 7 2026-09-18 +C20726 InChI InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 +C20726 InChIKey BOXHYNMLHLGCCA-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +C20727 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H]1O C20H17O10 -1 Marvin 26.1 7 2026-09-18 +C20727 InChI InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O10 -1 Marvin 26.1 7 2026-09-18 +C20727 InChIKey RNVUDWOQYYWXBJ-BWYUNELBSA-M Marvin 26.1 7 2026-09-18 +C20728 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +C20729 SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4S 1 Marvin 26.1 7 2026-09-18 +C20730 SMILE C[C@@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H](NC([*])=O)C(=O)N[*] C22H26N6O11P -1 Marvin 26.1 7 2026-09-18 +C20731 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)ccc3[nH]c4c1c23 C37H45NO5 0 Marvin 26.1 7 2026-09-18 +C20731 InChI InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 C37H45NO5 0 Marvin 26.1 7 2026-09-18 +C20731 InChIKey CRPJNVUYZRFGAK-WKAGVDCZSA-N Marvin 26.1 7 2026-09-18 +C20732 SMILE CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H29N2O12S 0 Marvin 26.1 7 2026-09-18 +C20734 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C27H44N4O18 0 Marvin 26.1 7 2026-09-18 +C20735 SMILE [O-]C(=O)[C@H](C[*])NC([*])=O C4H4NO3 -1 Marvin 26.1 7 2026-09-18 +C20736 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-18 +C20736 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 +C20736 InChIKey ZRBFCAALKKNCJG-SJYBZOGZSA-N Marvin 26.1 7 2026-09-18 +C20737 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-18 +C20737 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C27H40O2 0 Marvin 26.1 7 2026-09-18 +C20737 InChIKey DOWCCBNJUZOLRJ-MLAGYPMBSA-N Marvin 26.1 7 2026-09-18 +C20738 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H42O2 0 Marvin 26.1 7 2026-09-18 +C20738 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+ C28H42O2 0 Marvin 26.1 7 2026-09-18 +C20738 InChIKey QFMVWSPTQOCGTB-TUZVQDLTSA-N Marvin 26.1 7 2026-09-18 +C20739 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-18 +C20739 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 +C20739 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-18 +C20740 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-18 +C20740 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-18 +C20740 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-18 +C20741 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-18 +C20741 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-18 +C20741 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-18 +C20742 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H18N5O16P3 -4 Marvin 26.1 7 2026-09-18 +C20742 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H,27,28)(H,29,30)(H2,24,25,26)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H18N5O16P3 -4 Marvin 26.1 7 2026-09-18 +C20742 InChIKey MWTSYRKXRVJILA-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 +C20743 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3 0 Marvin 26.1 7 2026-09-18 +C20744 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +C20744 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +C20744 InChIKey BOPGDPNILDQYTO-OPDHFMQKSA-K Marvin 26.1 7 2026-09-18 +C20745 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +C20745 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +C20745 InChIKey ACFIXJIJDZMPPO-OPDHFMQKSA-I Marvin 26.1 7 2026-09-18 +C20746 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C20746 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C20746 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-H Marvin 26.1 7 2026-09-18 +C20747 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C20747 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +C20747 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-18 +C20748 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C[N+](C)(C)C C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C20748 InChI InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/b7-6+/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C20748 InChIKey WAUPBDVHJXXZGW-HXPULJKESA-J Marvin 26.1 7 2026-09-18 +C20749 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C20749 InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +C20749 InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 +C20750 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +C20750 InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17-,21-,22-,23+,27-/m1/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +C20750 InChIKey BBRISSLDTUHWKG-PVMHLSDZSA-J Marvin 26.1 7 2026-09-18 +C20756 SMILE [O-]C(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 +C20757 SMILE [O-]C(=O)C(S)[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4S -1 Marvin 26.1 7 2026-09-18 +C20758 SMILE CSC([C@H](NC([*])=O)C(=O)N[*])C([O-])=O C6H7N2O4S -1 Marvin 26.1 7 2026-09-18 +C20759 SMILE [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 +C20759 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 +C20759 InChIKey KJTFTWQSEBLIPM-QLRHZSCISA-H Marvin 26.1 7 2026-09-18 +C20760 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-18 +C20760 InChI InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-18 +C20760 InChIKey FERSDKADYZRIAA-CQGKBTLCSA-O Marvin 26.1 7 2026-09-18 +C20764 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])([O-])=O C20H39O4P -2 Marvin 26.1 7 2026-09-18 +C20764 InChI InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/p-2/b20-15+/t18-,19-/m1/s1 C20H39O4P -2 Marvin 26.1 7 2026-09-18 +C20764 InChIKey YRXRHZOKDFCXIB-PYDDKJGSSA-L Marvin 26.1 7 2026-09-18 +C20765 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C20765 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +C20765 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-18 +C20766 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C20766 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C20766 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +C20767 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C20767 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 +C20767 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +C20768 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C20768 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C20768 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-18 +C20770 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-18 +C20770 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +C20770 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20771 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C20771 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +C20771 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +C20772 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-18 +C20772 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-18 +C20772 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +C20773 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C19H19N5O6 0 Marvin 26.1 7 2026-09-18 +C20773 InChI InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1 C19H19N5O6 0 Marvin 26.1 7 2026-09-18 +C20773 InChIKey JSTYUEOJPRFLHR-SCFUHWHPSA-N Marvin 26.1 7 2026-09-18 +C20774 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C20774 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +C20774 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-18 +C20775 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-18 +C20775 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-18 +C20775 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-18 +C20776 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 +C20776 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 +C20776 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-18 +C20777 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +C20777 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +C20777 InChIKey YIYRCZFIJNGYOG-QINBLQPGSA-N Marvin 26.1 7 2026-09-18 +C20778 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +C20778 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +C20778 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 +C20779 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +C20779 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +C20779 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 +C20780 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C36H62O9 0 Marvin 26.1 7 2026-09-18 +C20780 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 +C20780 InChIKey XNGXWSFSJIQMNC-FIYORUNESA-N Marvin 26.1 7 2026-09-18 +C20781 SMILE C[C@H](O)C(=O)CC(=O)C([O-])=O C6H7O5 -1 Marvin 26.1 7 2026-09-18 +C20781 InChI InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C6H7O5 -1 Marvin 26.1 7 2026-09-18 +C20781 InChIKey CQZFXXYDOLONCO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +C20782 SMILE C1O[C@H]1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 +C20782 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 C8H8O 0 Marvin 26.1 7 2026-09-18 +C20782 InChIKey AWMVMTVKBNGEAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +C20783 SMILE CCC C3H8 0 Marvin 26.1 7 2026-09-18 +C20783 InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 C3H8 0 Marvin 26.1 7 2026-09-18 +C20783 InChIKey ATUOYWHBWRKTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20784 SMILE Cc1nc(sc1CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 +C20784 InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t8-,11-,12-,16-/m1/s1 C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 +C20784 InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-L Marvin 26.1 7 2026-09-18 +C20785 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C C35H60O6 0 Marvin 26.1 7 2026-09-18 +C20785 InChI InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H60O6 0 Marvin 26.1 7 2026-09-18 +C20785 InChIKey NPJICTMALKLTFW-OFUAXYCQSA-N Marvin 26.1 7 2026-09-18 +C20786 SMILE COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@@H]2[C@@H]1CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 C34H46O18 0 Marvin 26.1 7 2026-09-18 +C20786 InChI InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1 C34H46O18 0 Marvin 26.1 7 2026-09-18 +C20786 InChIKey FFDULTAFAQRACT-JSGUJALWSA-N Marvin 26.1 7 2026-09-18 +C20787 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-18 +C20787 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 +C20787 InChIKey QZJJDOYZVRUEDY-NRNCYQGDSA-N Marvin 26.1 7 2026-09-18 +C20788 SMILE [NH3+]C(CCSSCCC([NH3+])C([O-])=O)C([O-])=O C8H16N2O4S2 0 Marvin 26.1 7 2026-09-18 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2026-09-18 +C20792 InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- C20H39NO2 0 Marvin 26.1 7 2026-09-18 +C20792 InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +C20793 SMILE CCCCCC(O)CC([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C20793 InChI InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 +C20793 InChIKey NDPLAKGOSZHTPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20795 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)C2=C[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)c(Cl)cc3[nH]c4c1c23 C37H44ClNO4 0 Marvin 26.1 7 2026-09-18 +C20795 InChI InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26+,27+,31-,32+,35-,36-,37-/m1/s1 C37H44ClNO4 0 Marvin 26.1 7 2026-09-18 +C20795 InChIKey BVVRIERIEDMORG-UWOVGSIKSA-N Marvin 26.1 7 2026-09-18 +C20797 SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 +C20797 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 +C20797 InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20798 SMILE OC(CS([O-])(=O)=O)C=O C3H5O5S -1 Marvin 26.1 7 2026-09-18 +C20798 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-18 +C20798 InChIKey GVEIZEMJOBQMCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20799 SMILE CC([O-])=N[C@@H](CSC1=C(N)C(=O)C=C2Oc3ccc(cc3N=C12)C([O-])=O)C([O-])=O C18H12N3O7S -3 Marvin 26.1 7 2026-09-18 +C20799 InChI InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/t10-/m0/s1 C18H12N3O7S -3 Marvin 26.1 7 2026-09-18 +C20799 InChIKey KUPQDUIOULXTJZ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +C20800 SMILE Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C20800 InChI InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +C20800 InChIKey MQHLULPKDLJASZ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C20801 SMILE Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O C10H13NO4 0 Marvin 26.1 7 2026-09-18 +C20801 InChI InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 +C20801 InChIKey BIPUEBQLNUMSEB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +C20802 SMILE C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-18 +C20802 InChI InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-18 +C20802 InChIKey OSCCDBFHNMXNME-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +C20803 SMILE Cc1cccc2c(cccc12)C([O-])=O C12H9O2 -1 Marvin 26.1 7 2026-09-18 +C20803 InChI InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-18 +C20803 InChIKey VLEZTIKHFUAVRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20804 SMILE CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(C)CCCC3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +C20804 InChI InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20804 InChIKey HICYDYJTCDBHMZ-QVHKTLOISA-N Marvin 26.1 7 2026-09-18 +C20805 SMILE Cc1cccc2c(cc(O)cc12)C([O-])=O C12H9O3 -1 Marvin 26.1 7 2026-09-18 +C20805 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-18 +C20805 InChIKey XHCQZAMDSPGKMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20806 SMILE CC(CO)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-18 +C20806 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+ C31H46O3 0 Marvin 26.1 7 2026-09-18 +C20806 InChIKey RYJLHGDNDDQPAO-LYBHJNIJSA-N Marvin 26.1 7 2026-09-18 +C20807 SMILE [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +C20807 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +C20807 InChIKey JZKXXXDKRQWDET-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +C20808 SMILE CC1=NCCC1 C5H9N 0 Marvin 26.1 7 2026-09-18 +C20808 InChI InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3 C5H9N 0 Marvin 26.1 7 2026-09-18 +C20808 InChIKey CTSZPNIMMLSKDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20809 SMILE C[C@@H]1CCC[NH2+]1 C5H12N 1 Marvin 26.1 7 2026-09-18 +C20809 InChI InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1 C5H12N 1 Marvin 26.1 7 2026-09-18 +C20809 InChIKey RGHPCLZJAFCTIK-RXMQYKEDSA-O Marvin 26.1 7 2026-09-18 +C20810 SMILE [NH3+][C@@H](CC(=O)S[*])c1ccc(O)c(Cl)c1 C9H10ClNO2S 1 Marvin 26.1 7 2026-09-18 +C20811 SMILE CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +C20811 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +C20811 InChIKey YMBFCQPIMVLNIU-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +C20813 SMILE CC[C@@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O7S -3 Marvin 26.1 7 2026-09-18 +C20813 InChI InChI=1S/C20H31N3O7S/c1-4-11-12-9-13(15(19(29)30)23(12)18(11)28)31-8-7-21-14(25)5-6-22-17(27)16(26)20(2,3)10-24/h11-12,16,24,26H,4-10H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)/p-3/t11-,12-,16+/m1/s1 C20H28N3O7S -3 Marvin 26.1 7 2026-09-18 +C20813 InChIKey AWQOXZYWBFPMRH-HSMVNMDESA-K Marvin 26.1 7 2026-09-18 +C20814 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H27N3O11S2 -4 Marvin 26.1 7 2026-09-18 +C20814 InChI InChI=1S/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)/p-4/t10-,11+,14-,16-/m0/s1 C20H27N3O11S2 -4 Marvin 26.1 7 2026-09-18 +C20814 InChIKey GRWWKENHBQJAML-VAECKANCSA-J Marvin 26.1 7 2026-09-18 +C20815 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(=C(N2C1=O)C([O-])=O)S(=O)\C=C\N=C(\C)[O-] C13H13N2O9S2 -3 Marvin 26.1 7 2026-09-18 +C20815 InChI InChI=1S/C13H16N2O9S2/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23)/p-3/b4-3+/t6-,8+,10-,25?/m0/s1 C13H13N2O9S2 -3 Marvin 26.1 7 2026-09-18 +C20815 InChIKey OIUMWDNCAIKVGD-CMIIRVISSA-K Marvin 26.1 7 2026-09-18 +C20816 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H15N2O7S2 -1 Marvin 26.1 7 2026-09-18 +C20816 InChI InChI=1S/C11H16N2O7S2/c1-5(20-22(17,18)19)8-6-4-7(21-3-2-12)9(11(15)16)13(6)10(8)14/h5-6,8H,2-4,12H2,1H3,(H,15,16)(H,17,18,19)/p-1/t5-,6+,8-/m0/s1 C11H15N2O7S2 -1 Marvin 26.1 7 2026-09-18 +C20816 InChIKey DQNRXGXUXNFASL-BBVRLYRLSA-M Marvin 26.1 7 2026-09-18 +C20817 SMILE [NH3+]CCSC1C[C@@H]2CC(=O)N2C1C([O-])=O C9H14N2O3S 0 Marvin 26.1 7 2026-09-18 +C20817 InChI InChI=1S/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)/t5-,6?,8?/m1/s1 C9H14N2O3S 0 Marvin 26.1 7 2026-09-18 +C20817 InChIKey WSFRFSBEAWNRAE-SDUJUNFKSA-N Marvin 26.1 7 2026-09-18 +C20818 SMILE CC1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C10H16N2O3S 0 Marvin 26.1 7 2026-09-18 +C20818 InChI InChI=1S/C10H16N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h5-8H,2-4,11H2,1H3,(H,14,15) C10H16N2O3S 0 Marvin 26.1 7 2026-09-18 +C20818 InChIKey RFDLXEYGELAYRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20819 SMILE CCC1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H18N2O3S 0 Marvin 26.1 7 2026-09-18 +C20819 InChI InChI=1S/C11H18N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-9H,2-5,12H2,1H3,(H,15,16) C11H18N2O3S 0 Marvin 26.1 7 2026-09-18 +C20819 InChIKey OJZAYZYCCIMRRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20820 SMILE CC(O)C1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H18N2O4S 0 Marvin 26.1 7 2026-09-18 +C20820 InChI InChI=1S/C11H18N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-9,14H,2-4,12H2,1H3,(H,16,17) C11H18N2O4S 0 Marvin 26.1 7 2026-09-18 +C20820 InChIKey DMEPNWQBJCSHJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20821 SMILE CC1C2CC=C(N2C1=O)C([O-])=O C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +C20821 InChI InChI=1S/C8H9NO3/c1-4-5-2-3-6(8(11)12)9(5)7(4)10/h3-5H,2H2,1H3,(H,11,12)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +C20821 InChIKey ASNMOVGFVCNQKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +C20822 SMILE [NH3+]CCSC1CC2N(C1C([O-])=O)C(=O)C2=C C10H14N2O3S 0 Marvin 26.1 7 2026-09-18 +C20822 InChI InChI=1S/C10H14N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h6-8H,1-4,11H2,(H,14,15) C10H14N2O3S 0 Marvin 26.1 7 2026-09-18 +C20822 InChIKey KSIWNEBGZFZJRN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C20823 SMILE C\C=C1\C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 +C20823 InChI InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h2,7-9H,3-5,12H2,1H3,(H,15,16)/b6-2- C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 +C20823 InChIKey UEEANQLHOGGVHW-KXFIGUGUSA-N Marvin 26.1 7 2026-09-18 +C20824 SMILE [O-][N+](=O)c1ccc2-c3ccccc3C(=O)c3cccc1c23 C17H9NO3 0 Marvin 26.1 7 2026-09-18 +C20824 InChI InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H C17H9NO3 0 Marvin 26.1 7 2026-09-18 +C20824 InChIKey QAJOWHGESRCVLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 diff --git a/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv new file mode 100644 index 00000000..f4dba714 --- /dev/null +++ b/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv @@ -0,0 +1,63666 @@ +external_id type structure formula charge tool tool_version ph generated_on ++-5-oxo-1-2-campholide SMILE CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 ++-5-oxo-1-2-campholide InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 ++-5-oxo-1-2-campholide InChIKey UDJVKSCOEHSXBZ-QUBYGPBYSA-N Marvin 26.1 7 2026-09-18 ++-bornyl-diphosphate SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 ++-bornyl-diphosphate InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 ++-bornyl-diphosphate InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 ++-epi-beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 ++-epi-beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 ++-epi-beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +--5-oxo-1-2-campholide SMILE CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 +--5-oxo-1-2-campholide InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 +--5-oxo-1-2-campholide InChIKey UDJVKSCOEHSXBZ-LDWIPMOCSA-N Marvin 26.1 7 2026-09-18 +--6-HYDROXY-3-OXO-ALPHA-IONOL SMILE C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C13H20O3 0 Marvin 26.1 7 2026-09-18 +--6-HYDROXY-3-OXO-ALPHA-IONOL InChI InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-18 +--6-HYDROXY-3-OXO-ALPHA-IONOL InChIKey KPQMCAKZRXOZLB-KOIHBYQTSA-N Marvin 26.1 7 2026-09-18 +--6-HYDROXY-3-OXO-ALPHA-IONONE SMILE CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C C13H18O3 0 Marvin 26.1 7 2026-09-18 +--6-HYDROXY-3-OXO-ALPHA-IONONE InChI InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1 C13H18O3 0 Marvin 26.1 7 2026-09-18 +--6-HYDROXY-3-OXO-ALPHA-IONONE InChIKey JJRYPZMXNLLZFH-GFUIURDCSA-N Marvin 26.1 7 2026-09-18 +--ABIETADIENE SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-18 +--ABIETADIENE InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +--ABIETADIENE InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 +--CAMPHOR SMILE CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +--CAMPHOR InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +--CAMPHOR InChIKey DSSYKIVIOFKYAU-OIBJUYFYSA-N Marvin 26.1 7 2026-09-18 +--EPHEDRINE SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +--EPHEDRINE InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +--EPHEDRINE InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-18 +--MENTHOL SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O C10H20O 0 Marvin 26.1 7 2026-09-18 +--MENTHOL InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-18 +--MENTHOL InChIKey NOOLISFMXDJSKH-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +--TRANS-ACENAPHTHENE-12-DIOL SMILE O[C@@H]1[C@@H](O)c2cccc3cccc1c23 C12H10O2 0 Marvin 26.1 7 2026-09-18 +--TRANS-ACENAPHTHENE-12-DIOL InChI InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1 C12H10O2 0 Marvin 26.1 7 2026-09-18 +--TRANS-ACENAPHTHENE-12-DIOL InChIKey ARGFAPRYULRPAN-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +--beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 +--beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +--beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +--bornyl-diphosphate SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +--bornyl-diphosphate InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +--bornyl-diphosphate InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +--epi-beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 +--epi-beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +--epi-beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +-CIS-SABINOL SMILE CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +-CIS-SABINOL InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +-CIS-SABINOL InChIKey MDFQXBNVOAKNAY-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 +-SABINONE SMILE CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2 C10H14O 0 Marvin 26.1 7 2026-09-18 +-SABINONE InChI InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +-SABINONE InChIKey PBLWMCQDAGOTPV-SCZZXKLOSA-N Marvin 26.1 7 2026-09-18 +1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H76NO8P 0 Marvin 26.1 7 2026-09-18 +1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE InChI InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-18 +1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE InChIKey XXKFQTJOJZELMD-JICBSJGISA-N Marvin 26.1 7 2026-09-18 +1-2-Beta-D-Glucans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[*])[C@@H](O)[C@@H]1O C42H70O36 0 Marvin 26.1 7 2026-09-18 +1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-18 +1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-18 +1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-N Marvin 26.1 7 2026-09-18 +1-2-Dialkylglycerols SMILE OC[C@@H](CO[*])O[*] C3H6O3 0 Marvin 26.1 7 2026-09-18 +1-2-Diglycerides SMILE OCC(COC([*])=O)OC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +1-2-Mannan SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[*])[C@@H](O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 +1-2DHFLUORENE SMILE Oc1ccc2-c3ccccc3Cc2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 +1-2DHFLUORENE InChI InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 +1-2DHFLUORENE InChIKey ZQLOWXRDVDYRGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-3-7-TRIMETHYLXANTHINE SMILE CN1c2ncn(C)c2C(=O)N(C)C1=O C8H10N4O2 0 Marvin 26.1 7 2026-09-18 +1-3-7-TRIMETHYLXANTHINE InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 C8H10N4O2 0 Marvin 26.1 7 2026-09-18 +1-3-7-TRIMETHYLXANTHINE InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-3-D-xylooligosaccharides SMILE O[C@@H]1CO[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](O)CO[C@@H](O[*])[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O[*] C15H24O13 0 Marvin 26.1 7 2026-09-18 +1-3-Diacylglycerols SMILE OC(COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +1-3-Diglycerides SMILE OC(COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 +1-3-Fucan SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O[*])[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[*])[C@@H](O[*])[C@@H]4O[*])[C@@H]3O[*])[C@@H]2O[*])[C@@H]1O[*] C24H32O17 0 Marvin 26.1 7 2026-09-18 +1-3-alpha-D-Glucans SMILE 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C C28H49NO7P 0 Marvin 26.1 7 2026-09-18 +1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[NH3+] C25H43NO7P 0 Marvin 26.1 7 2026-09-18 +1-ALKYL-GLYCERONE-3-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)COC[*] C4H6O6P -2 Marvin 26.1 7 2026-09-18 +1-ALKYL-SN-GLYCEROL SMILE OC[C@H](O)COC[*] C4H9O3 0 Marvin 26.1 7 2026-09-18 +1-AMINO-PROPAN-2-OL SMILE C[C@@H](O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 +1-AMINO-PROPAN-2-OL InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C3H10NO 1 Marvin 26.1 7 2026-09-18 +1-AMINO-PROPAN-2-OL InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O Marvin 26.1 7 2026-09-18 +1-AMINO-PROPAN-2-ONE-3-PHOSPHATE SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +1-AMINO-PROPAN-2-ONE-3-PHOSPHATE InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +1-AMINO-PROPAN-2-ONE-3-PHOSPHATE InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +1-Acyl-2-Arachidonoyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C24H36O8P -2 Marvin 26.1 7 2026-09-18 +1-Acyl-2-Arachidonoyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC([*])=O C24H37O5 0 Marvin 26.1 7 2026-09-18 +1-Acyl-2-Arachidonoyl-PI-4P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C30H46O16P2 -3 Marvin 26.1 7 2026-09-18 +1-Acyl-2-Arachindonoyl-PIs SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O13P -1 Marvin 26.1 7 2026-09-18 +1-Acyl-2-Lysophosaphatidylserines SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 +1-Acyl-sn-glycero-3-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +1-Acyl-sn-glycerols SMILE OC[C@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 +1-Alkenes SMILE [*]C=C C2H3 0 Marvin 26.1 7 2026-09-18 +1-Alkenyl-2-Acyl-Glycerol-3P SMILE [O-]P([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C6H7O7P -2 Marvin 26.1 7 2026-09-18 +1-Alkenyl-glycerol SMILE OC[C@H](O)CO\C=C\[*] C5H9O3 0 Marvin 26.1 7 2026-09-18 +1-Alkenyl-phosphoglycerol SMILE O[C@H](CO\C=C\[*])COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +1-Alkenylglycerophosphoethanolamines SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C7H15NO6P 0 Marvin 26.1 7 2026-09-18 +1-Alkyl-2-acetyl-sn-glycero-3-phosphates SMILE CC(=O)O[C@H](COC[*])COP([O-])([O-])=O C6H10O7P -2 Marvin 26.1 7 2026-09-18 +1-Alkyl-2-acyl-3D-galactosyl-sn-glycerol SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C10H16O9 0 Marvin 26.1 7 2026-09-18 +1-Alkyl-2-acyl-glycerol SMILE OC[C@@H](COC[*])OC([*])=O C5H8O4 0 Marvin 26.1 7 2026-09-18 +1-Alkyl-2-acyl-glycerol-3-phosphate SMILE [O-]P([O-])(=O)OC[C@@H](COC[*])OC([*])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 +1-Alkyl-2-acyl-glycerol-P-Etn SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C7H14NO7P 0 Marvin 26.1 7 2026-09-18 +1-Alkyl-glycerol-3-phosphate SMILE O[C@H](COC[*])COP([O-])([O-])=O C4H8O6P -2 Marvin 26.1 7 2026-09-18 +1-Alkyl-sn-glycero-3-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[*] C9H21NO6P 0 Marvin 26.1 7 2026-09-18 +1-Alkyl-sn-glycerol-3-phosphate SMILE O[C@H](CO[*])COP([O-])([O-])=O C3H6O6P -2 Marvin 26.1 7 2026-09-18 +1-Alkyl-sn-glycerol-3-phosphates SMILE O[C@H](COC[*])COP([O-])([O-])=O C4H8O6P -2 Marvin 26.1 7 2026-09-18 +1-Alpha-Linolenoyl-L-Phosphatidate SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H34O8P -2 Marvin 26.1 7 2026-09-18 +1-Arachidonoyl-2-Acyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C24H36O8P -2 Marvin 26.1 7 2026-09-18 +1-Arachidonoyl-2-Acyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC([*])=O C24H37O5 0 Marvin 26.1 7 2026-09-18 +1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 +1-Benzopyrans SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1[*] C9H3O 0 Marvin 26.1 7 2026-09-18 +1-CARBOXYCYCLOHEXANOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC(CC1)C([O-])=O C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +1-CARBOXYCYCLOHEXANOYL-COA InChI InChI=1S/C29H46N7O19P3S/c1-29(2,22(39)25(40)32-8-7-18(37)31-9-10-59-28(43)16-5-3-15(4-6-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-17,20-22,26,38-39H,3-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +1-CARBOXYCYCLOHEXANOYL-COA InChIKey UJHYDTBZLMASAV-AZKLLKNGSA-H Marvin 26.1 7 2026-09-18 +1-CARBOXYGLUTAMIC_ACID SMILE [NH3+]C(CC(C([O-])=O)C([O-])=O)C([O-])=O C6H7NO6 -2 Marvin 26.1 7 2026-09-18 +1-CARBOXYGLUTAMIC_ACID InChI InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2 C6H7NO6 -2 Marvin 26.1 7 2026-09-18 +1-CARBOXYGLUTAMIC_ACID InChIKey UHBYWPGGCSDKFX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +1-CARBOXYVINYL-CARBOXYPHOSPHONATE SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 +1-CARBOXYVINYL-CARBOXYPHOSPHONATE InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 +1-CARBOXYVINYL-CARBOXYPHOSPHONATE InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +1-CHLORO-24-DINITROBENZENE SMILE [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O C6H3ClN2O4 0 Marvin 26.1 7 2026-09-18 +1-CHLORO-24-DINITROBENZENE InChI InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H C6H3ClN2O4 0 Marvin 26.1 7 2026-09-18 +1-CHLORO-24-DINITROBENZENE InChIKey VYZAHLCBVHPDDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-Cys-Peroxiredoxin-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +1-Cys-Peroxiredoxin-L-hydroxycysteine SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 +1-Cys-Peroxiredoxin-S-S-G SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7S2 0 Marvin 26.1 7 2026-09-18 +1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE SMILE CC(=O)C(O)C(O)C(O)C(O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-18 +1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2 C7H13O9P -2 Marvin 26.1 7 2026-09-18 +1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE InChIKey QIIZYFWCULOBMW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +1-DEOXYNOJIRIMYCIN SMILE OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +1-DEOXYNOJIRIMYCIN InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +1-DEOXYNOJIRIMYCIN InChIKey LXBIFEVIBLOUGU-JGWLITMVSA-O Marvin 26.1 7 2026-09-18 +1-DEOXYXYLONOJIRIMYCIN SMILE O[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O C5H12NO3 1 Marvin 26.1 7 2026-09-18 +1-DEOXYXYLONOJIRIMYCIN InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1/t3-,4+,5+ C5H12NO3 1 Marvin 26.1 7 2026-09-18 +1-DEOXYXYLONOJIRIMYCIN InChIKey RMCNETIHECSPMZ-SCDXWVJYSA-O Marvin 26.1 7 2026-09-18 +1-ETHYLADENINE SMILE CCn1cnc2ncnc2c1N C7H9N5 0 Marvin 26.1 7 2026-09-18 +1-ETHYLADENINE InChI InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3 C7H9N5 0 Marvin 26.1 7 2026-09-18 +1-ETHYLADENINE InChIKey NLGIGNOZJPHHML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN SMILE OC[C@H]1O[C@@H](O)[C@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O)[C@@H]1O C20H18O9 0 Marvin 26.1 7 2026-09-18 +1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN InChI InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(20(27)29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C20H18O9 0 Marvin 26.1 7 2026-09-18 +1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN InChIKey QWAIGXQWLALUHA-UJXPUUNTSA-N Marvin 26.1 7 2026-09-18 +1-HYDROXYALKYL-SN-GLYCEROL SMILE OC[C@H](O)COC(O)[*] C4H9O4 0 Marvin 26.1 7 2026-09-18 +1-Haloalkanes SMILE [*]C[*] CH2 0 Marvin 26.1 7 2026-09-18 +1-Hydroxy-2-oxolimonenes SMILE CC(=C)C1CCC(C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +1-Hydroxy-2-oxolimonenes InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 +1-Hydroxy-2-oxolimonenes InChIKey JEQLRDRDFLXSHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-Hydroxy-3-Oxo-Steroids SMILE CC12CCC3C(CCC4CC(=O)CC(O)C34C)C1CCC2[*] C19H29O2 0 Marvin 26.1 7 2026-09-18 +1-INDANOL SMILE OC1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-18 +1-INDANOL InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C9H10O 0 Marvin 26.1 7 2026-09-18 +1-INDANOL InChIKey YIAPLDFPUUJILH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-INDANONE SMILE O=C1CCc2ccccc12 C9H8O 0 Marvin 26.1 7 2026-09-18 +1-INDANONE InChI InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-18 +1-INDANONE InChIKey QNXSIUBBGPHDDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-KESTOTRIOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +1-KESTOTRIOSE InChI InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +1-KESTOTRIOSE InChIKey VAWYEUIPHLMNNF-OESPXIITSA-N Marvin 26.1 7 2026-09-18 +1-KETO-2-METHYLVALERATE SMILE CCC(C)(O)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 +1-KETO-2-METHYLVALERATE InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 +1-KETO-2-METHYLVALERATE InChIKey PDGXJDXVGMHUIR-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 +1-L-MYO-INOSITOL-1-P SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +1-L-MYO-INOSITOL-1-P InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +1-L-MYO-INOSITOL-1-P InChIKey INAPMGSXUVUWAF-PTQMNWPWSA-L Marvin 26.1 7 2026-09-18 +1-Linoleoyl-2-Acyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H36O8P -2 Marvin 26.1 7 2026-09-18 +1-Linoleoyl-2-Acyl-Glycerols SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H37O5 0 Marvin 26.1 7 2026-09-18 +1-Linoleoyl-2-acyl-glycerolipids SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H36O5 0 Marvin 26.1 7 2026-09-18 +1-Linoleoyl-L-Phosphatidate SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H36O8P -2 Marvin 26.1 7 2026-09-18 +1-Linoleoyl-PC SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8P 0 Marvin 26.1 7 2026-09-18 +1-Lyso-phospholipids SMILE OC[C@H](COP([O-])(=O)O[*])OC([*])=O C4H6O7P -1 Marvin 26.1 7 2026-09-18 +1-Lysophosphatidates SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 +1-Lysophosphatidylglycerols SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 +1-Lysophosphatidylserines SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 +1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE COn1cc(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)c2ccccc12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey PKKMITFKYRCCOL-JMZFCNQTSA-M Marvin 26.1 7 2026-09-18 +1-METHYL-MYO-INOSITOL SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +1-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 +1-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-AGZHHQKVSA-N Marvin 26.1 7 2026-09-18 +1-METHYLADENINE SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-18 +1-METHYLADENINE InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 +1-METHYLADENINE InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1-METHYLADENOSINE SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=[NH2+] C11H16N5O4 1 Marvin 26.1 7 2026-09-18 +1-METHYLADENOSINE InChI InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O4 1 Marvin 26.1 7 2026-09-18 +1-METHYLADENOSINE InChIKey GFYLSDSUCHVORB-IOSLPCCCSA-O Marvin 26.1 7 2026-09-18 +1-MONOGLYCERIDE SMILE OCC(O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 +1-Methyl-3-Phenylureas SMILE CNC(=O)Nc1ccc([*])c([*])c1 C8H8N2O 0 Marvin 26.1 7 2026-09-18 +1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL SMILE CC(=O)O[C@H](COC[*])COC([*])=O C7H10O5 0 Marvin 26.1 7 2026-09-18 +1-O-ALKYL-2-ACETYL-SN-GLYCEROL SMILE CC(=O)O[C@@H](CO)COC[*] C6H11O4 0 Marvin 26.1 7 2026-09-18 +1-O-GALLOYL-BETA-D-GLUCOSE SMILE OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O10 0 Marvin 26.1 7 2026-09-18 +1-O-GALLOYL-BETA-D-GLUCOSE InChI InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 C13H16O10 0 Marvin 26.1 7 2026-09-18 +1-O-GALLOYL-BETA-D-GLUCOSE InChIKey GDVRUDXLQBVIKP-HQHREHCSSA-N Marvin 26.1 7 2026-09-18 +1-O-SINAPOYL-BETA-D-GLUCOSE SMILE COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C17H22O10 0 Marvin 26.1 7 2026-09-18 +1-O-SINAPOYL-BETA-D-GLUCOSE InChI InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 C17H22O10 0 Marvin 26.1 7 2026-09-18 +1-O-SINAPOYL-BETA-D-GLUCOSE InChIKey XRKBRPFTFKKHEF-DGDBGZAXSA-N Marvin 26.1 7 2026-09-18 +1-O6-O-DIGALLOYL-BETA-D-GLUCOSE SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O C20H20O14 0 Marvin 26.1 7 2026-09-18 +1-O6-O-DIGALLOYL-BETA-D-GLUCOSE InChI InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C20H20O14 0 Marvin 26.1 7 2026-09-18 +1-O6-O-DIGALLOYL-BETA-D-GLUCOSE InChIKey LYGRISUQIZNHGM-IVABAYMNSA-N Marvin 26.1 7 2026-09-18 +1-Oleoyl-2-Acyl-Glycerol-P SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H38O8P -2 Marvin 26.1 7 2026-09-18 +1-Oleoyl-2-Acyl-Glycerols SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H39O5 0 Marvin 26.1 7 2026-09-18 +1-Oleoyl-L-Phosphatidate SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H38O8P -2 Marvin 26.1 7 2026-09-18 +1-Oleoyl-PC SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H51NO8P 0 Marvin 26.1 7 2026-09-18 +1-PALMITOYLGLYCEROL-3-PHOSPHATE SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-18 +1-PALMITOYLGLYCEROL-3-PHOSPHATE InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C19H37O7P -2 Marvin 26.1 7 2026-09-18 +1-PALMITOYLGLYCEROL-3-PHOSPHATE InChIKey YNDYKPRNFWPPFU-GOSISDBHSA-L Marvin 26.1 7 2026-09-18 +1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +1-PHOSPHATIDYL-MYO-INOSITOL SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 +1-PHOSPHATIDYL-MYO-INOSITOL-2-MANNOSE SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C17H26O18P -1 Marvin 26.1 7 2026-09-18 +1-PYROLINE-2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +1-PYROLINE-2-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +1-PYROLINE-2-CARBOXYLATE InChIKey RHTAIKJZSXNELN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +1-Palmitoyl-2-Acyl-Glycerol-P SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C20H36O8P -2 Marvin 26.1 7 2026-09-18 +1-Palmitoyl-2-Acyl-Glycerols SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC([*])=O C20H37O5 0 Marvin 26.1 7 2026-09-18 +1-Phosphatidyl-2-O-D-Ala-Glycerol SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H18NO11P 0 Marvin 26.1 7 2026-09-18 +1-RADYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOLIP SMILE CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID SMILE O[C@H](CO[*])COP([O-])(=O)O[*] C3H6O6P -1 Marvin 26.1 7 2026-09-18 +1-SINAPOYL-D-GLUCOSE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-18 +1-SINAPOYL-D-GLUCOSE InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-18 +1-SINAPOYL-D-GLUCOSE InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-18 +1-Stearoyl-2-Acyl-Glycerol-P SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H40O8P -2 Marvin 26.1 7 2026-09-18 +1-Stearoyl-2-Acyl-Glycerols SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H41O5 0 Marvin 26.1 7 2026-09-18 +1-Stearoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H40O8P -2 Marvin 26.1 7 2026-09-18 +1-Stearoyl-PC SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H53NO8P 0 Marvin 26.1 7 2026-09-18 +1-acyl-2-oleoyl-glyceride SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC([*])=O C22H39O5 0 Marvin 26.1 7 2026-09-18 +1-acyl-2-oleoyl-glycerolipids SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C22H38O5 0 Marvin 26.1 7 2026-09-18 +1-acyl-2-palmitoleoyl-glycerolipids SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 +1-acyl-2-palmitoyl-glycerolipids SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H36O5 0 Marvin 26.1 7 2026-09-18 +1-acyl-2-stearoyl-glycerolipids SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C22H40O5 0 Marvin 26.1 7 2026-09-18 +1-alkyl-23-diacylglycerol SMILE [*]COC[C@H](COC([*])=O)OC([*])=O C6H7O5 0 Marvin 26.1 7 2026-09-18 +1-alpha-Linolenoyl-2-acyl-glycerolipids SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 +1-arachidonoyl-PC SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C29H49NO8P 0 Marvin 26.1 7 2026-09-18 +1-gamma-Linolenoyl-L-Phosphatidate SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H34O8P -2 Marvin 26.1 7 2026-09-18 +1-gamma-linolenoyl-2-acyl-glycerolipids SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 +1-oleoyl-2-acyl-glycerolipids SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H38O5 0 Marvin 26.1 7 2026-09-18 +1-stearidonoyl-2-acyl-glycerolipids SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H32O5 0 Marvin 26.1 7 2026-09-18 +1-stearidonoyl-L-Phosphatidate SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H32O8P -2 Marvin 26.1 7 2026-09-18 +1-stearoyl-2-acyl-glycerolipids SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H40O5 0 Marvin 26.1 7 2026-09-18 +10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O3 0 Marvin 26.1 7 2026-09-18 +10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH InChI InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1 C22H34O3 0 Marvin 26.1 7 2026-09-18 +10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH InChIKey BMPKIAPYMZISRD-PQTWGXLHSA-N Marvin 26.1 7 2026-09-18 +10-DEACETYL-2-DEBENZOYLBACCATIN-III SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C22H32O9 0 Marvin 26.1 7 2026-09-18 +10-DEACETYL-2-DEBENZOYLBACCATIN-III InChI InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C22H32O9 0 Marvin 26.1 7 2026-09-18 +10-DEACETYL-2-DEBENZOYLBACCATIN-III InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N Marvin 26.1 7 2026-09-18 +10-DEACETYLBACCATIN-III SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C29H36O10 0 Marvin 26.1 7 2026-09-18 +10-DEACETYLBACCATIN-III InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C29H36O10 0 Marvin 26.1 7 2026-09-18 +10-DEACETYLBACCATIN-III InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N Marvin 26.1 7 2026-09-18 +10-DEOXYSARPAGINE SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3CO C19H22N2O 0 Marvin 26.1 7 2026-09-18 +10-DEOXYSARPAGINE InChI InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1 C19H22N2O 0 Marvin 26.1 7 2026-09-18 +10-DEOXYSARPAGINE InChIKey VXTDUGOBAOLMED-PQKPIAESSA-N Marvin 26.1 7 2026-09-18 +10-DESACETYLTAXUYUNNANIN-C SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-18 +10-DESACETYLTAXUYUNNANIN-C InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-18 +10-DESACETYLTAXUYUNNANIN-C InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-18 +10-FORMYL-DIHYDROFOLATE-GLU-N SMILE NC1=NC2=C(N=C(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C20H19N7O6 -1 Marvin 26.1 7 2026-09-18 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CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +11-12-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/p-1/b4-3-,8-6-,12-9-,13-10- C20H31O4 -1 Marvin 26.1 7 2026-09-18 +11-12-DiHETE InChIKey DNPZYIPMAWRQQE-BVILWSOJSA-M Marvin 26.1 7 2026-09-18 +11-12-DiHETrE SMILE CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +11-12-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-18 +11-12-DiHETrE InChIKey LRPPQRCHCPFBPE-KROJNAHFSA-M Marvin 26.1 7 2026-09-18 +11-12-methyleneoctadecanoyl-ACPs SMILE CCCCCCC1CC1CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H60N3O9PS 0 Marvin 26.1 7 2026-09-18 +11-13-Eicosadienoates SMILE CCCCCCC=CC=CCCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 +11-13-Eicosadienoates InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10H,2-6,11-19H2,1H3,(H,21,22)/p-1 C20H35O2 -1 Marvin 26.1 7 2026-09-18 +11-13-Eicosadienoates InChIKey UNFHLCKMPAPDAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +11-Beta-Hydroxysteroids1 SMILE CC12C[C@H](O)C3C(CCC4CCCCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 +11-Cis-Retinyl-Esters SMILE C\C(=C/COC([*])=O)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 +11-DCE SMILE ClC(Cl)=C C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +11-DCE InChI InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 C2H2Cl2 0 Marvin 26.1 7 2026-09-18 +11-DCE InChIKey LGXVIGDEPROXKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +11-DEOXY-CORTISOL SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O4 0 Marvin 26.1 7 2026-09-18 +11-DEOXY-CORTISOL InChI 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InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +11-HDoHE InChIKey LTERDCBCHFKFRI-BGKMTWLOSA-M Marvin 26.1 7 2026-09-18 +11-HEPE SMILE CC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +11-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +11-HEPE InChIKey IDEHSDHMEMMYIR-WSAGHCNZSA-M Marvin 26.1 7 2026-09-18 +11-HETE SMILE CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +11-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 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CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +11-O-DEMETHYL-17-O-DEACETYLVINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 +11-O-DEMETHYL-17-O-DEACETYLVINDOLINE InChI InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 +11-O-DEMETHYL-17-O-DEACETYLVINDOLINE InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O Marvin 26.1 7 2026-09-18 +11-Oxosteroids SMILE CC12CC(=O)C3C(CCC4CCCCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 +11-cis-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 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CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H60N3O10PS 0 Marvin 26.1 7 2026-09-18 +11Z-icos-11-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PS 0 Marvin 26.1 7 2026-09-18 +12-20-diHETE SMILE OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +12-20-diHETE InChI InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/p-1/b4-2-,7-3-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +12-20-diHETE InChIKey NUPDGIJXOAHJRW-LNESKJDXSA-M Marvin 26.1 7 2026-09-18 +12-BETA-D-GLUCURONOSYL-D-GLUCURONATE SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 +12-BETA-D-GLUCURONOSYL-D-GLUCURONATE InChI InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 +12-BETA-D-GLUCURONOSYL-D-GLUCURONATE InChIKey IMNADAQGVSDVMI-CCLDAEICSA-L Marvin 26.1 7 2026-09-18 +12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE SMILE COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C28H32O14 0 Marvin 26.1 7 2026-09-18 +12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE InChI InChI=1S/C28H32O14/c1-36-16-9-14(10-17(37-2)23(16)32)5-7-21(30)41-27-26(35)25(34)20(13-29)40-28(27)42-22(31)8-6-15-11-18(38-3)24(33)19(12-15)39-4/h5-12,20,25-29,32-35H,13H2,1-4H3/b7-5+,8-6+/t20-,25-,26+,27-,28+/m1/s1 C28H32O14 0 Marvin 26.1 7 2026-09-18 +12-BIS-O-SINAPOYL-BETA-D-GLUCOSIDE InChIKey KQDOTXAUJBODDM-STUNQXDBSA-N Marvin 26.1 7 2026-09-18 +12-BIS34-DIMETHOXYPHENYLPROPANE-13- SMILE COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1 C19H24O6 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +12-DEHYDRORETICULINIUM SMILE COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +12-DEHYDRORETICULINIUM InChI InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +12-DEHYDRORETICULINIUM InChIKey ZALYXKJOOUDZCC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +12-DEHYDROTETRACYCLINE SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O8 0 Marvin 26.1 7 2026-09-18 +12-DEHYDROTETRACYCLINE InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C22H22N2O8 0 Marvin 26.1 7 2026-09-18 +12-DEHYDROTETRACYCLINE InChIKey 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2026-09-18 +12-DICHLOROETHANE SMILE ClCCCl C2H4Cl2 0 Marvin 26.1 7 2026-09-18 +12-DICHLOROETHANE InChI InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 C2H4Cl2 0 Marvin 26.1 7 2026-09-18 +12-DICHLOROETHANE InChIKey WSLDOOZREJYCGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +12-DIDECANOYLGLYCEROL SMILE CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC C23H44O5 0 Marvin 26.1 7 2026-09-18 +12-DIDECANOYLGLYCEROL InChI InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1 C23H44O5 0 Marvin 26.1 7 2026-09-18 +12-DIDECANOYLGLYCEROL InChIKey GNSDEDOVXZDMKM-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +12-DIHYDROSANTONIN SMILE C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(O)=C(C)C3[C@H]2OC1=O C15H20O3 0 Marvin 26.1 7 2026-09-18 +12-DIHYDROSANTONIN InChI InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,12-13,16H,4,6H2,1-3H3/t8-,10-,12?,13-,15-/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +12-DIHYDROSANTONIN InChIKey KTZIVFXVIOPPCI-UZDABKLJSA-N Marvin 26.1 7 2026-09-18 +12-DIHYDROVOMILENINE SMILE C\C=C1\[C@@H](O)N2[C@H]3CC45[C@@H](Nc6ccccc46)[C@@H]2C[C@H]1C3[C@H]5OC(C)=O C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +12-DIHYDROVOMILENINE InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,18+,19-,20-,21?/m1/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +12-DIHYDROVOMILENINE InChIKey DRMGJVPVCAJMDJ-UYSDZIPHSA-N Marvin 26.1 7 2026-09-18 +12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN SMILE CC1=CC=CC(O)C1(O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 +12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN InChI InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 C8H9O4 -1 Marvin 26.1 7 2026-09-18 +12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN InChIKey LHEBXDITPBTHSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +12-DIHYDROXYDIBENZOTHIOPHENE SMILE Oc1ccc2sc3ccccc3c2c1O C12H8O2S 0 Marvin 26.1 7 2026-09-18 +12-DIHYDROXYDIBENZOTHIOPHENE 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InChIKey LEHAJESKGINQOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +12-HpEPE SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +12-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +12-HpEPE InChIKey HDMYXONNVAOHFR-QGQBRVLBSA-M Marvin 26.1 7 2026-09-18 +12-Hydroxyjasmonate-Sulfates SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 +12-Hydroxyjasmonate-Sulfates InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1- C12H16O7S -2 Marvin 26.1 7 2026-09-18 +12-Hydroxyjasmonate-Sulfates InChIKey MLUJBNROAVANKK-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +12-Hydroxyjasmonates SMILE OCC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +12-Hydroxyjasmonates InChI 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[O-]C(=O)[C@H]([*])NC(=O)CC1CCC(=O)C1C\C=C/CC=O C14H17NO5 -1 Marvin 26.1 7 2026-09-18 +12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 +12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 +12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M Marvin 26.1 7 2026-09-18 +1235-TETRAHYDROXYBENZENE SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-18 +1235-TETRAHYDROXYBENZENE InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-18 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CC[C@H](C)CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +14-Methyl-3-Oxopentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +14-Methyl-Hexadec-2-enoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +14-Methyl-Pentadec-2-enoyl-ACPs SMILE CC(C)CCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +14-Methyl-pentahydroxyuncos-2-4-10-trienoyl-SpnE SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H62N3O14PS 0 Marvin 26.1 7 2026-09-18 +14-Methylhexadecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +14-Methylpentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +14-alpha-methylsteroids SMILE C[C@@]12CCC([*])C1(C)CCC1C2CCC2CCCCC12C C20H33 0 Marvin 26.1 7 2026-09-18 +14a-Hydroxymethylsteroids SMILE CC12CCC3C(CCC4CCCCC34C)[C@]1(CO)CCC2[*] C20H33O 0 Marvin 26.1 7 2026-09-18 +14a-formylsteroids SMILE CC12CCC3C(CCC4CCCCC34C)[C@@]1(CCC2[*])C=O C20H31O 0 Marvin 26.1 7 2026-09-18 +15-ANHYDRO-D-FRUCTOSE SMILE OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +15-ANHYDRO-D-FRUCTOSE InChI InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +15-ANHYDRO-D-FRUCTOSE InChIKey OCLOLUFOLJIQDC-HSUXUTPPSA-N Marvin 26.1 7 2026-09-18 +15-ANHYDRO-D-GLUCITOL SMILE OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +15-ANHYDRO-D-GLUCITOL InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +15-ANHYDRO-D-GLUCITOL InChIKey MPCAJMNYNOGXPB-SLPGGIOYSA-N Marvin 26.1 7 2026-09-18 +15-DIDEOXY-15-IMINO-D-GALACTITOL SMILE OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +15-DIDEOXY-15-IMINO-D-GALACTITOL InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5+,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +15-DIDEOXY-15-IMINO-D-GALACTITOL InChIKey LXBIFEVIBLOUGU-DPYQTVNSSA-O Marvin 26.1 7 2026-09-18 +15-E-alpha-Phycoerythrocyanins SMILE CCC1=C(C)\C(NC1=O)=C/C1=N/C(=C\c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +15-HEPE SMILE CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +15-HEPE InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +15-HEPE InChIKey WLKCSMCLEKGITB-XWJJKCKWSA-M Marvin 26.1 7 2026-09-18 +15-HETE SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +15-HETE InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +15-HETE InChIKey JSFATNQSLKRBCI-USWFWKISSA-M Marvin 26.1 7 2026-09-18 +15-HETrE SMILE CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +15-HETrE InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,11-9-,17-14+ C20H33O3 -1 Marvin 26.1 7 2026-09-18 +15-HETrE InChIKey IUKXMNDGTWTNTP-RHDCIPCHSA-M Marvin 26.1 7 2026-09-18 +15-HPETE SMILE CCCCCC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +15-HPETE InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +15-HPETE InChIKey BFWYTORDSFIVKP-USWFWKISSA-M Marvin 26.1 7 2026-09-18 +15-HpEPE SMILE CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +15-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +15-HpEPE InChIKey FPMFSFWYWZLDKP-XWJJKCKWSA-M Marvin 26.1 7 2026-09-18 +15-Methyl-3-Oxohexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +15-Methyl-Hexadec-2-enoyl-ACPs SMILE CC(C)CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +15-Methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO SMILE CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO InChIKey YGJTUEISKATQSM-USWFWKISSA-M Marvin 26.1 7 2026-09-18 +15-Z-alpha-Phycoerythrocyanins SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +1516-DIHYDROBILIVERDIN SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +1516-DIHYDROBILIVERDIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +1516-DIHYDROBILIVERDIN InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-18 +16-17-DIDEHYDROPROGESTERONE SMILE CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 +16-17-DIDEHYDROPROGESTERONE InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +16-17-DIDEHYDROPROGESTERONE InChIKey VRRHHTISESGZFN-RKFFNLMFSA-N Marvin 26.1 7 2026-09-18 +16-ALPHA-HYDROXYPROGESTERONE SMILE CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +16-ALPHA-HYDROXYPROGESTERONE InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +16-ALPHA-HYDROXYPROGESTERONE InChIKey LOVNYFVWYTXDRE-RMWFXKKMSA-N Marvin 26.1 7 2026-09-18 +16-ALPHA-HYDROXYSTEROID SMILE CC12C[C@H](O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H32O2 0 Marvin 26.1 7 2026-09-18 +16-ALPHA-HYDROXYSTEROID InChI 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InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17+,18+/m1/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 +16-EPIVELLOSIMINE InChIKey MHASSCPGKAMILD-JNPAWNQGSA-N Marvin 26.1 7 2026-09-18 +16-HDoHE SMILE CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +16-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +16-HDoHE InChIKey CSXQXWHAGLIFIH-VUARBJEWSA-M Marvin 26.1 7 2026-09-18 +16-HETE SMILE CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +16-HETE InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +16-HETE InChIKey JEKNPVYFNMZRJG-UFINWASNSA-M Marvin 26.1 7 2026-09-18 +16-HYDROXYPALMITATE SMILE OCCCCCCCCCCCCCCCC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 +16-HYDROXYPALMITATE InChI InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +16-HYDROXYPALMITATE InChIKey UGAGPNKCDRTDHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +16-HYDROXYTABERSONINE SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +16-HYDROXYTABERSONINE InChI InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +16-HYDROXYTABERSONINE InChIKey FXUFRJQCBVSCRZ-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 +16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON InChI InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON InChIKey MLIQIRKAHMVCDD-MMGCJVFTSA-O Marvin 26.1 7 2026-09-18 +16-Methyl-pentahydroxytricos-2-4-6-12-tetraenoyl-SpnE SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)C\C=C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H64N3O14PS 0 Marvin 26.1 7 2026-09-18 +16-OXOSTEROID SMILE CC12CC(=O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-18 +16-OXOSTEROID InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-13,15-17,20H,3-11H2,1-2H3 C19H30O2 0 Marvin 26.1 7 2026-09-18 +16-OXOSTEROID InChIKey WDSIJVKJXHSMCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +16-a-D-Man-16-a-D-Man-Oligosac SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 +16-alpha-D-Mannosyloligosaccharides SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 +16S-rRNA-2-O-methylcytidine1402 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-2-O-methylcytidine1409 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-5-O-methylcytosine1407 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-5-O-methylcytosine967 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-7-methylguanine1405 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 +16S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +16S-rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N1-methyladenine1408 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +16S-rRNA-N2-methylguanine1207 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N2-methylguanine1516 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N2-methylguanine966 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N2methylguanine1516 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N3-MethylUs SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N3-methyluracil1498 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N4-methylcytidine1402 SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N6-dimethyladenine1518-1519 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c([nH+]cnc23)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]1O C24H31N10O16P3 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-N7-methylguanine527 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 +16S-rRNA-Uracil SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-adenine1408 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +16S-rRNA-adenine1518-adenine1519 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-cytidine1402 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-cytidine1409 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-cytosine1407 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-cytosine967 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-guanine-1207 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-guanine-1405 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-guanine-1516 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-guanine-527 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-guanine-966 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-guanine1516 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-pseudouridine516 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-uracil1498 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-uridine516 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +16S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +17-18-DiHETE SMILE CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +17-18-DiHETE InChI InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O4 -1 Marvin 26.1 7 2026-09-18 +17-18-DiHETE InChIKey XYDVGNAQQFWZEF-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 +17-4-hydroxyphenylheptadecanoyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +17-ALPHA-HYDROXYPROGESTERONE SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 +17-ALPHA-HYDROXYPROGESTERONE InChI InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +17-ALPHA-HYDROXYPROGESTERONE InChIKey DBPWSSGDRRHUNT-CEGNMAFCSA-N Marvin 26.1 7 2026-09-18 +17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- SMILE C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- InChIKey MASCESDECGBIBB-HNXXTFFGSA-N Marvin 26.1 7 2026-09-18 +17-Alpha-Hydroxysteroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CC[C@H]2O C19H32O 0 Marvin 26.1 7 2026-09-18 +17-Alpha-Hydroxysteroids InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,19?/m1/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 +17-Alpha-Hydroxysteroids InChIKey QUKZBUCPOSYYFO-BBKYASGISA-N Marvin 26.1 7 2026-09-18 +17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O InChIKey NVKAWKQGWWIWPM-ABEVXSGRSA-N Marvin 26.1 7 2026-09-18 +17-BETA-HYDROXYANDROSTAN-3-ONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 +17-BETA-HYDROXYANDROSTAN-3-ONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +17-BETA-HYDROXYANDROSTAN-3-ONE InChIKey NVKAWKQGWWIWPM-QHDNXLQLSA-N Marvin 26.1 7 2026-09-18 +17-DIAMINOHEPTANE SMILE [NH3+]CCCCCCC[NH3+] C7H20N2 2 Marvin 26.1 7 2026-09-18 +17-DIAMINOHEPTANE InChI InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2/p+2 C7H20N2 2 Marvin 26.1 7 2026-09-18 +17-DIAMINOHEPTANE InChIKey PWSKHLMYTZNYKO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +17-HDoHE SMILE CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +17-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +17-HDoHE InChIKey SWTYBBUBEPPYCX-VIIQGJSXSA-M Marvin 26.1 7 2026-09-18 +17-HETE SMILE CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +17-HETE InChI InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +17-HETE InChIKey OPPIPPRXLIDJKN-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 +17-O-ACETYLNORAJMALINE SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@@H](Nc6ccccc46)[C@@H]2C[C@H]1C3[C@H]5OC(C)=O C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +17-O-ACETYLNORAJMALINE InChI InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12+,15-,16-,17?,18-,19+,20+,21?/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +17-O-ACETYLNORAJMALINE InChIKey VAOXSMUPPRUEKF-ZXDSMUBISA-N Marvin 26.1 7 2026-09-18 +17-O-DEACETYLVINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 +17-O-DEACETYLVINDOLINE InChI InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 +17-O-DEACETYLVINDOLINE InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-18 +17-beta-Hydroxysteroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CC[C@@H]2O C19H32O 0 Marvin 26.1 7 2026-09-18 +17-beta-Hydroxysteroids InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 +17-beta-Hydroxysteroids InChIKey QUKZBUCPOSYYFO-HNLWTILRSA-N Marvin 26.1 7 2026-09-18 +17a-hydroxy-C21-steroids SMILE CC(=O)C1(O)CCC2C3CCC4CC([*])CCC4(C)C3CCC12C C21H33O2 0 Marvin 26.1 7 2026-09-18 +18-2-Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2 0 Marvin 26.1 7 2026-09-18 +18-2-Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2 0 Marvin 26.1 7 2026-09-18 +18-3-Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2 0 Marvin 26.1 7 2026-09-18 +18-3-Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2 0 Marvin 26.1 7 2026-09-18 +18-DIAMINOOCTANE SMILE [NH3+]CCCCCCCC[NH3+] C8H22N2 2 Marvin 26.1 7 2026-09-18 +18-DIAMINOOCTANE InChI InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2 C8H22N2 2 Marvin 26.1 7 2026-09-18 +18-DIAMINOOCTANE InChIKey PWGJDPKCLMLPJW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +18-HEPE SMILE CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +18-HEPE InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +18-HEPE InChIKey LRWYBGFSVUBWMO-UXNZXXPISA-M Marvin 26.1 7 2026-09-18 +18-HETE SMILE CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +18-HETE InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +18-HETE InChIKey PPCHNRUZQWLEMF-XBOCNYGYSA-M Marvin 26.1 7 2026-09-18 +18-HYDROXYCORTICOSTERONE SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21 C21H30O5 0 Marvin 26.1 7 2026-09-18 +18-HYDROXYCORTICOSTERONE InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +18-HYDROXYCORTICOSTERONE InChIKey HFSXHZZDNDGLQN-ZVIOFETBSA-N Marvin 26.1 7 2026-09-18 +18-HYDROXYOLEATE SMILE OCCCCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +18-HYDROXYOLEATE InChI InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1- C18H33O3 -1 Marvin 26.1 7 2026-09-18 +18-HYDROXYOLEATE InChIKey LQUHZVLTTWMBTO-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +18-OXOOLEATE SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCC=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +18-OXOOLEATE InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/p-1/b2-1- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +18-OXOOLEATE InChIKey SNOSCANYFCXCGY-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +18S-N1mN3acp-pseudoU SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O14P2 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-N1-methylpseudouridine SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-N1-methylpseudouridine-1191 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-N6-dimethyladenine1779-1780 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c([nH+]cnc23)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]1O C24H31N10O16P3 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-adenine1779-adenine1780 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-pseudouridine-1191 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-uridine-1191 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +18S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +18S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +18s-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +19-4-hydroxyphenyl-nonadecanoyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PS 0 Marvin 26.1 7 2026-09-18 +19-HEPE SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +19-HEPE InChI InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +19-HEPE InChIKey SQEKYOLLXDEHLF-LJFNSOSFSA-M Marvin 26.1 7 2026-09-18 +19-HETE SMILE CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +19-HETE InChI InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +19-HETE InChIKey XFUXZHQUWPFWPR-TWVHMNNTSA-M Marvin 26.1 7 2026-09-18 +19-HETrE SMILE CC(O)CCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +19-HETrE InChI InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 +19-HETrE InChIKey GXGFNSDOYGEKLT-OFROGHSZSA-M Marvin 26.1 7 2026-09-18 +19-HYDROXYTESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +19-HYDROXYTESTOSTERONE InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +19-HYDROXYTESTOSTERONE InChIKey YLTCTXBDDHSLCS-KOUJMVCDSA-N Marvin 26.1 7 2026-09-18 +19-OXO-TESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O C19H26O3 0 Marvin 26.1 7 2026-09-18 +19-OXO-TESTOSTERONE InChI InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +19-OXO-TESTOSTERONE InChIKey TXNCGXATKOMEQC-KOUJMVCDSA-N Marvin 26.1 7 2026-09-18 +1F2INDANONE SMILE O=C[C-]1C(=O)Cc2ccccc12 C10H7O2 -1 Marvin 26.1 7 2026-09-18 +1F2INDANONE InChI InChI=1S/C10H7O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 +1F2INDANONE InChIKey HPKVURVXAVMCOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +1OXO2YLIDENE SMILE O\C(=C/C=C1/Cc2ccccc2C1=O)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 +1OXO2YLIDENE InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 +1OXO2YLIDENE InChIKey MZXLUQGYWMMWCS-WFMPKDELSA-M Marvin 26.1 7 2026-09-18 +1R2S-EPHEDRINE SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +1R2S-EPHEDRINE InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +1R2S-EPHEDRINE InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-18 +1iNisup6sup-ethenoadenine-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1ncn1ccnc21 C12H11N5O9P2 -2 Marvin 26.1 7 2026-09-18 +2-2-HYDROXYACYLSPHINGOSINE SMILE CCCCCCCCCCCCC\C=C\C(O)[C@H](CO)NC(=O)C(O)[*] C20H38NO4 0 Marvin 26.1 7 2026-09-18 +2-2-METHYLTHIOETHYLMALIC-ACID SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 +2-2-METHYLTHIOETHYLMALIC-ACID InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 +2-2-METHYLTHIOETHYLMALIC-ACID InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C54H89N6O37 1 Marvin 26.1 7 2026-09-18 +2-3-4-Saturated-L-Phosphatidates SMILE [O-]P([O-])(=O)OC[C@@H](COC(=O)CCC[*])OC(=O)CCC[*] C11H17O8P -2 Marvin 26.1 7 2026-09-18 +2-3-Butanediols SMILE CC(O)C(C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 +2-3-Butanediols InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +2-3-Butanediols InChIKey OWBTYPJTUOEWEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE SMILE [NH3+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C10H16N4O3 2 Marvin 26.1 7 2026-09-18 +2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C11H18N4O3 2 Marvin 26.1 7 2026-09-18 +2-3-DAP-SulM SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C[NH3+] C17H33N5O9PS 1 Marvin 26.1 7 2026-09-18 +2-3-DIHYDRODIPICOLINATE SMILE [O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-18 +2-3-DIHYDRODIPICOLINATE InChI InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C7H5NO4 -2 Marvin 26.1 7 2026-09-18 +2-3-DIHYDRODIPICOLINATE InChIKey UWOCFOFVIBZJGH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +2-3-DIHYDROXYBENZOATE SMILE Oc1cccc(C([O-])=O)c1O C7H5O4 -1 Marvin 26.1 7 2026-09-18 +2-3-DIHYDROXYBENZOATE InChI InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 +2-3-DIHYDROXYBENZOATE InChIKey GLDQAMYCGOIJDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-3-DIHYDROXYPHENYL-PROPIONATE SMILE Oc1cccc(CCC([O-])=O)c1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +2-3-DIHYDROXYPHENYL-PROPIONATE InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +2-3-DIHYDROXYPHENYL-PROPIONATE InChIKey QZDSXQJWBGMRLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-3-dihydroxypropane-1-sulfonate SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 +2-3-dihydroxypropane-1-sulfonate InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 +2-3-dihydroxypropane-1-sulfonate InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-4-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H102N7O42 1 Marvin 26.1 7 2026-09-18 +2-5-DIHYDROXYPYRIDINE SMILE Oc1ccc(O)nc1 C5H5NO2 0 Marvin 26.1 7 2026-09-18 +2-5-DIHYDROXYPYRIDINE InChI InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 +2-5-DIHYDROXYPYRIDINE InChIKey CHGPEDOMXOLANF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-5-Diketopiperazines SMILE [*]C1NC(=O)C([*])NC1=O C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3S -1 Marvin 26.1 7 2026-09-18 +2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 +2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 +2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- InChIKey NFWZJXFBUKDGOX-HWCXJHOSSA-H Marvin 26.1 7 2026-09-18 +2-ACETAMIDOFLUORENE SMILE CC([O-])=[NH+]c1ccc-2c(Cc3ccccc-23)c1 C15H13NO 0 Marvin 26.1 7 2026-09-18 +2-ACETAMIDOFLUORENE InChI InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) C15H13NO 0 Marvin 26.1 7 2026-09-18 +2-ACETAMIDOFLUORENE InChIKey CZIHNRWJTSTCEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-ACETO-2-HYDROXY-BUTYRATE SMILE CCC(O)(C(C)=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +2-ACETO-2-HYDROXY-BUTYRATE InChI InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +2-ACETO-2-HYDROXY-BUTYRATE InChIKey VUQLHQFKACOHNZ-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +2-ACETO-LACTATE SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +2-ACETO-LACTATE InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +2-ACETO-LACTATE InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +2-ACYL-GPE SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +2-AEP-Glycoconjugates SMILE [NH3+]CCP([O-])(=O)O[*] C2H7NO3P 0 Marvin 26.1 7 2026-09-18 +2-ALPHA-HYDROXYETHYL-THPP SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 +2-ALPHA-HYDROXYETHYL-THPP InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 +2-ALPHA-HYDROXYETHYL-THPP InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-ALPHA-LACTYL-THPP SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc(CC(O)C([O-])=O)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C15H20N4O10P2S -2 Marvin 26.1 7 2026-09-18 +2-ALPHA-LACTYL-THPP InChI InChI=1S/C15H22N4O10P2S/c1-8-12(3-4-28-31(26,27)29-30(23,24)25)32-13(5-11(20)15(21)22)19(8)7-10-6-17-9(2)18-14(10)16/h6,11,20H,3-5,7H2,1-2H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p-2 C15H20N4O10P2S -2 Marvin 26.1 7 2026-09-18 +2-ALPHA-LACTYL-THPP InChIKey PBCKWCANTYUPCE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI SMILE [NH3+]\C(C([O-])=O)=C(/C=C/C=O)\C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1+,5-4+ C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI InChIKey KACPVQQHDVBVFC-PMRVSPHWSA-M Marvin 26.1 7 2026-09-18 +2-AMINO-3-KETOADIPATE SMILE [NH3+]C(C([O-])=O)C(=O)CCC([O-])=O C6H8NO5 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-3-KETOADIPATE InChI InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 C6H8NO5 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-3-KETOADIPATE InChIKey HXWZRYKURKEOSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE SMILE [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE InChI InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE InChIKey LMKSRFWSQAKTOE-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +2-AMINO-4-CARBOXYPYRIMIDINE SMILE [O-]C(=O)C1=NC(=[NH2+])NC=C1 C5H5N3O2 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-CARBOXYPYRIMIDINE InChI InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8) C5H5N3O2 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-CARBOXYPYRIMIDINE InChIKey GKFPFLBDQJVJIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-AMINO-4-HYDROXYPTERIDINE SMILE Nc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H3N5O 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-4-ALPHA-HYDROXY- SMILE OCC(O)C(O)C1(O)C(O)N(O)C2=C(N1O)C([O-])=NC(=[NH2+])N2 C9H15N5O8 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-4-ALPHA-HYDROXY- InChI InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18) C9H15N5O8 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-4-ALPHA-HYDROXY- InChIKey XWORXFNMQCQKKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-6-123-TRIHYDROXYPROP SMILE OCC(O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H15N5O6 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-6-123-TRIHYDROXYPROP InChI InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) C9H15N5O6 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-6-123-TRIHYDROXYPROP InChIKey KQZRTOGFDRQBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-PENTOATE SMILE CC(=O)CC([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-PENTOATE InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-18 +2-AMINO-4-OXO-PENTOATE InChIKey QUCHWTCTBHQQDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-AMINO-47-DIHYDROXYPTERIDINE SMILE Oc1cnc2C([O-])=NC(=[NH2+])Nc2n1 C6H5N5O2 0 Marvin 26.1 7 2026-09-18 +2-AMINO-47-DIHYDROXYPTERIDINE InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C6H5N5O2 0 Marvin 26.1 7 2026-09-18 +2-AMINO-47-DIHYDROXYPTERIDINE InChIKey GLKCOBIIZKYKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 +2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 +2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +2-AMINO-ETCETERA-DIHYDROXYPTERIDINE SMILE CC(=O)C(=O)C1=NC2=C([N-]C(=[NH2+])N=C2[O-])N(O)C1O C9H8N5O5 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-ETCETERA-DIHYDROXYPTERIDINE InChI InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,16,17)/p-1 C9H8N5O5 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-ETCETERA-DIHYDROXYPTERIDINE InChIKey KVNCRIJPZGYHJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-AMINO-ETCETERA-TRIPHOSPHATE SMILE OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 +2-AMINO-ETCETERA-TRIPHOSPHATE InChI InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)/p-4 C9H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 +2-AMINO-ETCETERA-TRIPHOSPHATE InChIKey LANZWJSPZAYYNO-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +2-AMINO-MUCONATE SMILE [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-MUCONATE InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +2-AMINO-MUCONATE InChIKey ZRHONLCTYUYMIQ-TZFCGSKZSA-M Marvin 26.1 7 2026-09-18 +2-AMINOACRYLATE SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 +2-AMINOACRYLATE InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 +2-AMINOACRYLATE InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-AMINOBENZENESULFONATE SMILE Nc1ccccc1S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-18 +2-AMINOBENZENESULFONATE InChI InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 +2-AMINOBENZENESULFONATE InChIKey ZMCHBSMFKQYNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-AMINOBENZOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 +2-AMINOBENZOYL-COA InChI InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 +2-AMINOBENZOYL-COA InChIKey XLURBJBQJZCJHJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +2-AMINOMALONATE-SEMIALDEHYDE SMILE [NH3+][C@@H](C=O)C([O-])=O C3H5NO3 0 Marvin 26.1 7 2026-09-18 +2-AMINOMALONATE-SEMIALDEHYDE InChI InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C3H5NO3 0 Marvin 26.1 7 2026-09-18 +2-AMINOMALONATE-SEMIALDEHYDE InChIKey XMTCKNXTTXDPJX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +2-AMINOMUCONATE_SEMIALDEHYDE SMILE [NH3+]\C(=C/C=C/C=O)C([O-])=O C6H7NO3 0 Marvin 26.1 7 2026-09-18 +2-AMINOMUCONATE_SEMIALDEHYDE InChI InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3- C6H7NO3 0 Marvin 26.1 7 2026-09-18 +2-AMINOMUCONATE_SEMIALDEHYDE InChIKey QCGTZPZKJPTAEP-WFTYEQLWSA-N Marvin 26.1 7 2026-09-18 +2-AMINOPHENOL SMILE Nc1ccccc1O C6H7NO 0 Marvin 26.1 7 2026-09-18 +2-AMINOPHENOL InChI InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +2-AMINOPHENOL InChIKey CDAWCLOXVUBKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-ARYL-2-METHYLMALONATE SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4 -1 Marvin 26.1 7 2026-09-18 +2-ARYLPROPIONATE SMILE CC([*])C(O)=O C3H5O2 0 Marvin 26.1 7 2026-09-18 +2-Acyl-1-lysophosphatidylinositols SMILE OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C10H17O12P -1 Marvin 26.1 7 2026-09-18 +2-Acyl-glycero-3-phosphoethanolamine SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +2-Acyl-sn-glycerol-3-phosphates SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 +2-Acylglycero-Phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +2-Alkyl-3-hydroxy-fatty-acids SMILE O[C@@H]([*])[C@@H]([*])C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 +2-Alkyl-Dinitrophenol-Derivatives SMILE [O-]c1c(C[*])cc(cc1[N+]([O-])=O)[N+]([O-])=O C7H4N2O5 -1 Marvin 26.1 7 2026-09-18 +2-Amino-3-sulfanylprop-2-enoate-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\N)=C/S C17H29N4O9PS2 0 Marvin 26.1 7 2026-09-18 +2-Amino-4OH-Hexamino-Hydroxybenzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO)c1 C27H45N5O14PS 1 Marvin 26.1 7 2026-09-18 +2-Amino-4OH-Hexamino-P-benzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H](CO)OP([O-])([O-])=O)c1 C27H44N5O17P2S -1 Marvin 26.1 7 2026-09-18 +2-Aminoadipyl-LYS2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[C@H]([NH3+])C([O-])=O C20H35N4O11PS 0 Marvin 26.1 7 2026-09-18 +2-Aminobutyrate SMILE CCC([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +2-Aminobutyrate InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +2-Aminobutyrate InChIKey QWCKQJZIFLGMSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-Aminodecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H46N4O9PS 1 Marvin 26.1 7 2026-09-18 +2-Aminoprop-2-Enoyl-Protein SMILE NC(=C)C([*])=O C3H4NO 0 Marvin 26.1 7 2026-09-18 +2-Arachidonoyl-Phosphatidylinositols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C30H45O19P3 -5 Marvin 26.1 7 2026-09-18 +2-Arylethylamines SMILE [NH3+]CC[*] C2H7N 1 Marvin 26.1 7 2026-09-18 +2-BETA-D-GLUCOSYL-SN-GLYCEROL SMILE OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 +2-BETA-D-GLUCOSYL-SN-GLYCEROL InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 +2-BETA-D-GLUCOSYL-SN-GLYCEROL InChIKey AQTKXCPRNZDOJU-SYHAXYEDSA-N Marvin 26.1 7 2026-09-18 +2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH SMILE OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH InChIKey PLJAVYDLNJODGD-VMQOHUEUSA-L Marvin 26.1 7 2026-09-18 +2-BROMOETHYLAMINE SMILE [NH3+]CCBr C2H7BrN 1 Marvin 26.1 7 2026-09-18 +2-BROMOETHYLAMINE InChI InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2/p+1 C2H7BrN 1 Marvin 26.1 7 2026-09-18 +2-BROMOETHYLAMINE InChIKey IZQAUUVBKYXMET-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +2-BROMOPORPHOBILINOGEN SMILE [NH3+]Cc1[nH]c(Br)c(CCC([O-])=O)c1CC([O-])=O C10H12BrN2O4 -1 Marvin 26.1 7 2026-09-18 +2-BROMOPORPHOBILINOGEN InChI InChI=1S/C10H13BrN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)/p-1 C10H12BrN2O4 -1 Marvin 26.1 7 2026-09-18 +2-BROMOPORPHOBILINOGEN InChIKey KBACDURQNLFTOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-BUTYNE-14-DIOL SMILE OCC#CCO C4H6O2 0 Marvin 26.1 7 2026-09-18 +2-BUTYNE-14-DIOL InChI InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 C4H6O2 0 Marvin 26.1 7 2026-09-18 +2-BUTYNE-14-DIOL InChIKey DLDJFQGPPSQZKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-Benzopyrans SMILE [*]C1OC([*])c2c([*])c([*])c([*])c([*])c2C1[*] C9H3O 0 Marvin 26.1 7 2026-09-18 +2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-18 +2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-18 +2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +2-CARBOXY-D-ARABINITOL SMILE OC[C@@H](O)[C@@H](O)C(O)(CO)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +2-CARBOXY-D-ARABINITOL InChI InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +2-CARBOXY-D-ARABINITOL InChIKey XONDRGRALZTVKD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 +2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 +2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6+/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 +2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE InChIKey UJTMIRNFEXKGMS-KODRXGBYSA-K Marvin 26.1 7 2026-09-18 +2-CARBOXYMUCONATE SMILE [O-]C(=O)\C=C\C=C(C([O-])=O)C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-18 +2-CARBOXYMUCONATE InChI InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1+ C7H3O6 -3 Marvin 26.1 7 2026-09-18 +2-CARBOXYMUCONATE InChIKey SLUDRBHRUDRZJZ-HNQUOIGGSA-K Marvin 26.1 7 2026-09-18 +2-CH2-GLUTARATE SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +2-CH2-GLUTARATE InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 +2-CH2-GLUTARATE InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-CHLOROETHANOL SMILE OCCCl C2H5ClO 0 Marvin 26.1 7 2026-09-18 +2-CHLOROETHANOL InChI InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 C2H5ClO 0 Marvin 26.1 7 2026-09-18 +2-CHLOROETHANOL InChIKey SZIFAVKTNFCBPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-CHLOROETHYLAMINE SMILE [NH3+]CCCl C2H7ClN 1 Marvin 26.1 7 2026-09-18 +2-CHLOROETHYLAMINE InChI InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2/p+1 C2H7ClN 1 Marvin 26.1 7 2026-09-18 +2-CHLOROETHYLAMINE InChIKey VKPPFDPXZWFDFA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +2-CHLOROMALEYLACETATE SMILE [O-]C(=O)CC(=O)\C=C(\Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +2-CHLOROMALEYLACETATE InChI InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +2-CHLOROMALEYLACETATE InChIKey QOHGUQUQCPIROQ-DAFODLJHSA-L Marvin 26.1 7 2026-09-18 +2-CIS6-TRANS-FARNESOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-18 +2-CIS6-TRANS-FARNESOL InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-18 +2-CIS6-TRANS-FARNESOL InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-18 +2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE SMILE [O-]C(=O)C[C@]1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE InChIKey WGZZDRVKIXVYEI-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +2-CL-MUCONATE SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 +2-CL-MUCONATE InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 +2-CL-MUCONATE InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 +2-COUMARATE SMILE Oc1ccccc1\C=C\C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 +2-COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 +2-COUMARATE InChIKey PMOWTIHVNWZYFI-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 +2-Carboxy-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC[*])C([O-])=O C26H37N7O19P3S -4 Marvin 26.1 7 2026-09-18 +2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE SMILE CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE InChI InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 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+2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- SMILE O\C(=C\C=C\C(=O)c1ccccc1C([O-])=O)C([O-])=O C13H8O6 -2 Marvin 26.1 7 2026-09-18 +2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- InChI InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3+,11-7+ C13H8O6 -2 Marvin 26.1 7 2026-09-18 +2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- InChIKey LROHOEZLJWAKQY-ACIWFXKJSA-L Marvin 26.1 7 2026-09-18 +2-HYDROXY-CHOLESTEROL SMILE CC(C)CCCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +2-HYDROXY-CHOLESTEROL InChI InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +2-HYDROXY-CHOLESTEROL InChIKey MCKLJFJEQRYRQT-APGJSSKUSA-N Marvin 26.1 7 2026-09-18 +2-HYDROXY-ESTRADIOL SMILE CC12CCC3C(CCc4cc(O)c(O)cc34)C1CCC2O C18H24O3 0 Marvin 26.1 7 2026-09-18 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Nc1nc(O)nc2n(cnc12)C1CC(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE InChIKey UOACBPRDWRDEHJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +2-HYDROXYFORMONONETIN SMILE COc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +2-HYDROXYFORMONONETIN InChI InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +2-HYDROXYFORMONONETIN InChIKey XKHHKXCBFHUOHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-HYDROXYGLUTARIC_ACID SMILE OC(CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +2-HYDROXYGLUTARIC_ACID InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +2-HYDROXYGLUTARIC_ACID InChIKey HWXBTNAVRSUOJR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-HYDROXYGLUTARYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +2-HYDROXYGLUTARYL-COA InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +2-HYDROXYGLUTARYL-COA InChIKey ITRSBJZNLOYNNR-WZZMXTMRSA-H Marvin 26.1 7 2026-09-18 +2-HYDROXYISOFLAVANONE SMILE O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +2-HYDROXYISOFLAVANONE InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +2-HYDROXYISOFLAVANONE InChIKey YACUBWOKTPOMNW-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE SMILE C\C([O-])=N\C=C(\C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-18 +2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3/b5-2- C8H8NO6 -3 Marvin 26.1 7 2026-09-18 +2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE InChIKey BHXUWJPOOLFBAP-DJWKRKHSSA-K Marvin 26.1 7 2026-09-18 +2-HYDROXYMETHYL-4-OXOBUTANOATE SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +2-HYDROXYMETHYL-4-OXOBUTANOATE InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +2-HYDROXYMETHYL-4-OXOBUTANOATE InChIKey QZXWGGGNYORFOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-HYDROXYPHYTANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-HYDROXYPHYTANOYL-COA InChI InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-HYDROXYPHYTANOYL-COA InChIKey WNVFJMYPVBOLKV-YLNUKALLSA-I Marvin 26.1 7 2026-09-18 +2-HYDROXYPYRIDINE SMILE Oc1ccccn1 C5H5NO 0 Marvin 26.1 7 2026-09-18 +2-HYDROXYPYRIDINE InChI InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) C5H5NO 0 Marvin 26.1 7 2026-09-18 +2-HYDROXYPYRIDINE InChIKey UBQKCCHYAOITMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-HYDROXYSUCCINAMATE SMILE OC(CC([O-])=N)C([O-])=O C4H5NO4 -2 Marvin 26.1 7 2026-09-18 +2-HYDROXYSUCCINAMATE InChI InChI=1S/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-2 C4H5NO4 -2 Marvin 26.1 7 2026-09-18 +2-HYDROXYSUCCINAMATE InChIKey RTTYFXMXRFYCHM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-Halobenzoate SMILE [O-]C(=O)c1ccccc1[*] C7H4O2 -1 Marvin 26.1 7 2026-09-18 +2-Hexadecenoyl-ACPs SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +2-Hexadecenoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +2-Hydroxy-2-methylbutyronitriles SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 +2-Hydroxy-2-methylbutyronitriles InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3 C5H9NO 0 Marvin 26.1 7 2026-09-18 +2-Hydroxy-2-methylbutyronitriles InChIKey VMEHOTODTPXCKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-Hydroxy-Fatty-Acids SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +2-Hydroxy-carboxylates SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +2-Hydroxyflavanones SMILE Oc1cc(O)c2C(=O)C([*])C(O)(Oc2c1)c1c([*])c([*])c([*])c([*])c1[*] C15H6O5 0 Marvin 26.1 7 2026-09-18 +2-Hydroxyglutaryl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 +2-Hydroxyglutaryl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 +2-Hydroxyglutaryl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-Hydroxyisoflavones SMILE Oc1c([*])c([*])c([*])c([*])c1C1=C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15HO3 0 Marvin 26.1 7 2026-09-18 +2-IODOPHENOL SMILE Oc1ccccc1I C6H5IO 0 Marvin 26.1 7 2026-09-18 +2-IODOPHENOL InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5IO 0 Marvin 26.1 7 2026-09-18 +2-IODOPHENOL InChIKey KQDJTBPASNJQFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-IODOPHENOL-METHYL-ETHER SMILE COc1ccccc1I C7H7IO 0 Marvin 26.1 7 2026-09-18 +2-IODOPHENOL-METHYL-ETHER InChI InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C7H7IO 0 Marvin 26.1 7 2026-09-18 +2-IODOPHENOL-METHYL-ETHER InChIKey DVQWNQBEUKXONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-KETO-3-DEOXY-6-P-GLUCONATE SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +2-KETO-3-DEOXY-6-P-GLUCONATE InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +2-KETO-3-DEOXY-6-P-GLUCONATE InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 +2-KETO-3-DEOXY-D-GLUCARATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 +2-KETO-3-DEOXY-D-GLUCARATE InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 +2-KETO-3-DEOXY-D-GLUCARATE InChIKey QUURPCHWPQNNGL-OKKQSCSOSA-L Marvin 26.1 7 2026-09-18 +2-KETO-3-METHYL-VALERATE SMILE CC[C@H](C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +2-KETO-3-METHYL-VALERATE InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +2-KETO-3-METHYL-VALERATE InChIKey JVQYSWDUAOAHFM-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +2-KETO-4-HYDROXY-5-AMINO-VALERATE SMILE [NH3+]CC(O)CC(=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +2-KETO-4-HYDROXY-5-AMINO-VALERATE InChI InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10) C5H9NO4 0 Marvin 26.1 7 2026-09-18 +2-KETO-4-HYDROXY-5-AMINO-VALERATE InChIKey ICMJZHFYQVZYQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-KETO-6-ACETAMIDOCAPROATE SMILE CC([O-])=NCCCCC(=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +2-KETO-6-ACETAMIDOCAPROATE InChI InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +2-KETO-6-ACETAMIDOCAPROATE InChIKey NGCXIFFZXAZRAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-KETO-6-AMINO-CAPROATE SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +2-KETO-6-AMINO-CAPROATE InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 +2-KETO-6-AMINO-CAPROATE InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-KETO-GLUTARAMATE SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +2-KETO-GLUTARAMATE InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 +2-KETO-GLUTARAMATE InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-KETO-ISOVALERATE SMILE CC(C)C(=O)C([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-18 +2-KETO-ISOVALERATE InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +2-KETO-ISOVALERATE InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-KETO-L-GULONOLACTONE SMILE OCC(O)C1OC(=O)C(=O)C1O C6H8O6 0 Marvin 26.1 7 2026-09-18 +2-KETO-L-GULONOLACTONE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2 C6H8O6 0 Marvin 26.1 7 2026-09-18 +2-KETO-L-GULONOLACTONE InChIKey KRGQEOSDQHTZMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-KETOGLUTARATE SMILE [O-]C(=O)CCC(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 +2-KETOGLUTARATE InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-18 +2-KETOGLUTARATE InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-LYSOPHOSPHATIDYLETHANOLAMINES SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 +2-Lyso-N-Acyl-Plasmalogens SMILE O[C@H](CO\C=C\[*])COP([O-])(=O)OCCNC([*])=O C8H13NO7P -1 Marvin 26.1 7 2026-09-18 +2-Lyso-N-Arachidonoyl-Plasmalogens SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C27H44NO7P -1 Marvin 26.1 7 2026-09-18 +2-Lyso-Plasmalogens SMILE O[C@H](CO\C=C\[*])COP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 +2-Lyso-Plasmanyl-Phospholipids SMILE O[C@H](COC[*])COP([O-])(=O)O[*] C4H8O6P -1 Marvin 26.1 7 2026-09-18 +2-Lyso-phospholipids SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[*] C4H6O7P -1 Marvin 26.1 7 2026-09-18 +2-Lysophosphatidylcholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 +2-Lysophosphatidylglycerols SMILE OC[C@H](O)COP([O-])(=O)OC[C@H](O)COC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 +2-Lysoplasmanylcholine SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[*] C9H21NO6P 0 Marvin 26.1 7 2026-09-18 +2-MERCAPTOETHANOL SMILE OCCS C2H6OS 0 Marvin 26.1 7 2026-09-18 +2-MERCAPTOETHANOL InChI InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C2H6OS 0 Marvin 26.1 7 2026-09-18 +2-MERCAPTOETHANOL InChIKey DGVVWUTYPXICAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-METHOXY-ESTRADIOL-17B SMILE COc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCc2cc1O C19H26O3 0 Marvin 26.1 7 2026-09-18 +2-METHOXY-ESTRADIOL-17B InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15?,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +2-METHOXY-ESTRADIOL-17B InChIKey CQOQDQWUFQDJMK-WRWXEFHESA-N Marvin 26.1 7 2026-09-18 +2-METHOXYETHANOL SMILE COCCO C3H8O2 0 Marvin 26.1 7 2026-09-18 +2-METHOXYETHANOL InChI InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-18 +2-METHOXYETHANOL InChIKey XNWFRZJHXBZDAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-METHOXYETHYLAMINE SMILE COCC[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 +2-METHOXYETHYLAMINE InChI InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-18 +2-METHOXYETHYLAMINE InChIKey ASUDFOJKTJLAIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +2-METHYL-3-HYDROXY-BUTYRYL-COA SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-METHYL-3-HYDROXY-BUTYRYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-METHYL-3-HYDROXY-BUTYRYL-COA InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-18 +2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-18 +2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H46O2 0 Marvin 26.1 7 2026-09-18 +2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE InChIKey MBWXNTAXLNYFJB-NKFFZRIASA-N Marvin 26.1 7 2026-09-18 +2-METHYL-6-SOLANYL-14-BENZOQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 +2-METHYL-6-SOLANYL-14-BENZOQUINONE InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-18 +2-METHYL-6-SOLANYL-14-BENZOQUINONE InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 +2-METHYL-ACETO-ACETYL-COA SMILE CC(C(C)=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-METHYL-ACETO-ACETYL-COA InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13?,15-,18-,19-,20+,24-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-METHYL-ACETO-ACETYL-COA InChIKey NHNODHRSCRALBF-NQNBQJKNSA-I Marvin 26.1 7 2026-09-18 +2-METHYL-BUTYRYL-COA SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +2-METHYL-BUTYRYL-COA InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +2-METHYL-BUTYRYL-COA InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-18 +2-METHYL-L-SERINE SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +2-METHYL-L-SERINE InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +2-METHYL-L-SERINE InChIKey CDUUKBXTEOFITR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +2-METHYLMALEATE SMILE C\C(=C\C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +2-METHYLMALEATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C5H4O4 -2 Marvin 26.1 7 2026-09-18 +2-METHYLMALEATE InChIKey HNEGQIOMVPPMNR-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +2-METHYLPROPANAL-O-METHYLOXIME SMILE CO\N=C\C(C)C C5H11NO 0 Marvin 26.1 7 2026-09-18 +2-METHYLPROPANAL-O-METHYLOXIME InChI InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+ C5H11NO 0 Marvin 26.1 7 2026-09-18 +2-METHYLPROPANAL-O-METHYLOXIME InChIKey BWDHKWDASNPZLC-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 +2-METHYLPROPANAL-OXIME SMILE CC(C)\C=N\O C4H9NO 0 Marvin 26.1 7 2026-09-18 +2-METHYLPROPANAL-OXIME InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C4H9NO 0 Marvin 26.1 7 2026-09-18 +2-METHYLPROPANAL-OXIME InChIKey SYJPAKDNFZLSMV-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37- SMILE CSc1nc(NCC=C(C)C)c2ncn([*])c2n1 C11H14N5S 0 Marvin 26.1 7 2026-09-18 +2-MT-N6-L-THR-carbamoyladenine37-tRNAs SMILE CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C([O-])=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c2n1 C16H19N6O14P2S -3 Marvin 26.1 7 2026-09-18 +2-Me-Branched-234-Sat-FA SMILE CC(CC[*])C([O-])=O C5H8O2 -1 Marvin 26.1 7 2026-09-18 +2-Me-Branched-234-Sat-FALD SMILE CC(CC[*])C=O C5H9O 0 Marvin 26.1 7 2026-09-18 +2-Me-Branched-234-Sat-Fatty-Acyl-CoA SMILE CC(CC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 +2-Methoxy-6-Polyprenyl-14-Benzoquinols SMILE COc1cc(O)cc(C\C=C(/C)C[*])c1O C12H15O3 0 Marvin 26.1 7 2026-09-18 +2-Methoxy-6-polyprenyl-phenols SMILE COc1cccc(C\C=C(/C)C[*])c1O C12H15O2 0 Marvin 26.1 7 2026-09-18 +2-Methyl-2E-enoyl-CoA SMILE C\C(=C/C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +2-Methylcyclopropane-1-carboxyl-CurA-ACPI-Domain SMILE C[C@H]1C[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O9PS 0 Marvin 26.1 7 2026-09-18 +2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C46H76N5O32 1 Marvin 26.1 7 2026-09-18 +2-NITROTOLUENE SMILE Cc1ccccc1[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 +2-NITROTOLUENE InChI InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 +2-NITROTOLUENE InChIKey PLAZTCDQAHEYBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-NUCLEOTIDYLGENTAMICIN SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H]([*])[C@H]([*])[C@H]2[*])[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H]1O[C@H]1OC[C@@H]([*])[C@H]([*])[C@H]1O C22H34N2O11P 1 Marvin 26.1 7 2026-09-18 +2-O-ALPHA-MANNOSYL-D-GLYCERATE SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 +2-O-ALPHA-MANNOSYL-D-GLYCERATE InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 +2-O-ALPHA-MANNOSYL-D-GLYCERATE InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-18 +2-O-CAFFEOYLGLUCARATE SMILE O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O C15H14O11 -2 Marvin 26.1 7 2026-09-18 +2-O-CAFFEOYLGLUCARATE InChI InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C15H14O11 -2 Marvin 26.1 7 2026-09-18 +2-O-CAFFEOYLGLUCARATE InChIKey OMIXKOJEIRRAJW-CDEBNWADSA-L Marvin 26.1 7 2026-09-18 +2-O-MeCytidine4-tRNAGLY-GCC SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-MeGuan-34-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-Methylcytidine-32-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-Methylcytidine-34-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-Methylguanosine18 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-Methyluridine-Containing-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +2-O-Methyluridine32-tRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +2-O-Methyluridine44-tRNASer SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +2-O-acetyl-Rhamnogalacturns SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](O)[C@H]3OC(C)=O)C([O-])=O)[C@H](O)[C@H]2OC(C)=O)C([O-])=O)[C@H](O)[C@H]1O C28H38O23 -2 Marvin 26.1 7 2026-09-18 +2-O-methyl-Nuc-5P SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C6H10O7P -2 Marvin 26.1 7 2026-09-18 +2-O-methylcytidine-56-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-methylguanosine-2922-in-27S-pre-rRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +2-O-methyluridine2479-in-23S-rRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYL-6-HYDROXYPHENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C46H70O2 0 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYL-6-HYDROXYPHENOL InChI InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+ C46H70O2 0 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYL-6-HYDROXYPHENOL InChIKey YNPGYMZVNLIZLD-BQFKTQOQSA-N Marvin 26.1 7 2026-09-18 +2-OCTAPRENYL-6-METHOXYPHENOL SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O2 0 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYL-6-METHOXYPHENOL InChI InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYL-6-METHOXYPHENOL InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 +2-OCTAPRENYLPHENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C46H70O 0 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYLPHENOL InChI InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C46H70O 0 Marvin 26.1 7 2026-09-18 +2-OCTAPRENYLPHENOL InChIKey VUNQJPPPTJIREN-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 +2-OH-3-Methyl-Saturated-Fatty-Acyl-CoA SMILE CC(C[*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3S -3 Marvin 26.1 7 2026-09-18 +2-OH-4-IPCH-1-carboxyl-CoA SMILE CC(=C)C1CCC(C(O)C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-OH-4-IPCH-1-carboxyl-CoA InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-OH-4-IPCH-1-carboxyl-CoA InChIKey MHSFKYBKMYLOCI-IFBDJYIYSA-I Marvin 26.1 7 2026-09-18 +2-OH-Ornithine-Lipids SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C(O)[*])C([O-])=O C11H18N2O6 0 Marvin 26.1 7 2026-09-18 +2-OH-beta-keto-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C(=O)c1ccc(O)cc1O C23H33N4O12PS 0 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETIC-ACID SMILE [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETIC-ACID InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETIC-ACID InChIKey ILGMGHZPXRDCCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETYL-ASP SMILE [O-]C(=O)C[C@H](N=C([O-])CC1C([O-])=[NH+]c2ccccc12)C([O-])=O C14H11N2O6 -3 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETYL-ASP InChI InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-3/t8?,10-/m0/s1 C14H11N2O6 -3 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETYL-ASP InChIKey SDOOMIWSQMGJCL-HTLJXXAVSA-K Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETYL-HEXOSE SMILE OCC1O[C@@H](OC(=O)CC2C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O C16H19NO8 0 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETYL-HEXOSE InChI InChI=1S/C16H19NO8/c18-6-10-12(20)13(21)14(22)16(24-10)25-11(19)5-8-7-3-1-2-4-9(7)17-15(8)23/h1-4,8,10,12-14,16,18,20-22H,5-6H2,(H,17,23)/t8?,10?,12?,13?,14?,16-/m0/s1 C16H19NO8 0 Marvin 26.1 7 2026-09-18 +2-OXINDOLE-3-ACETYL-HEXOSE InChIKey MLVJTFNIARPUAO-NTFJDHGLSA-N Marvin 26.1 7 2026-09-18 +2-OXO-5-METHYLTHIOPENTANOIC-ACID SMILE CSCCCC(=O)C([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-18 +2-OXO-5-METHYLTHIOPENTANOIC-ACID InChI InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-18 +2-OXO-5-METHYLTHIOPENTANOIC-ACID InChIKey MPJMAJLPWRBNBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXOALDEHYDE SMILE [*]C(=O)C=O C2HO2 0 Marvin 26.1 7 2026-09-18 +2-OXOBUT-3-ENANOATE SMILE [O-]C(=O)C(=O)C=C C4H3O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOBUT-3-ENANOATE InChI InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)/p-1 C4H3O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOBUT-3-ENANOATE InChIKey DGUBLKUCHAAUFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXOBUTANOATE SMILE CCC(=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOBUTANOATE InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOBUTANOATE InChIKey TYEYBOSBBBHJIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXOHEXANOATE SMILE CCCCC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOHEXANOATE InChI InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOHEXANOATE InChIKey XNIHZNNZJHYHLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXOPROPYL-COM SMILE CC(=O)CSCCS([O-])(=O)=O C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 +2-OXOPROPYL-COM InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 +2-OXOPROPYL-COM InChIKey CRNXHFXAXBWIRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXOSTEARATE SMILE CCCCCCCCCCCCCCCCC(=O)C([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOSTEARATE InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +2-OXOSTEARATE InChIKey JUCAMRNDACLKGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-OXOSUCCINAMATE SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-18 +2-OXOSUCCINAMATE InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-18 +2-OXOSUCCINAMATE InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2-OXYPHYTANATE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 +2-OXYPHYTANATE InChI InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1/t16-,17-,18+/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 +2-OXYPHYTANATE InChIKey CQJGVSCAFSXDSB-KURKYZTESA-M Marvin 26.1 7 2026-09-18 +2-Octenoyl-ACPs SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +2-Octenoyl-TYPE-I-FAS-ACPs SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +2-Oxo-4-IPCH-1-carboxyl-CoA SMILE CC(=C)C1CCC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C(=O)C1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-Oxo-4-IPCH-1-carboxyl-CoA InChI InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +2-Oxo-4-IPCH-1-carboxyl-CoA InChIKey RTPWRCREAVUAOI-KSYPWXJLSA-I Marvin 26.1 7 2026-09-18 +2-Oxo-Acids SMILE [O-]C(=O)C([*])=O C2O3 -1 Marvin 26.1 7 2026-09-18 +2-Oxo-carboxylates SMILE [O-]C(=O)C([*])=O C2O3 -1 Marvin 26.1 7 2026-09-18 +2-PG SMILE OC[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 +2-PG InChI InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 +2-PG InChIKey GXIURPTVHJPJLF-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +2-PHENYL-2-1-PIPERDINYLPROPANE SMILE CC(C)([NH+]1CCCCC1)c1ccccc1 C14H22N 1 Marvin 26.1 7 2026-09-18 +2-PHENYL-2-1-PIPERDINYLPROPANE InChI InChI=1S/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1 C14H22N 1 Marvin 26.1 7 2026-09-18 +2-PHENYL-2-1-PIPERDINYLPROPANE InChIKey HORGQLWAZQOQNU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 +2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 +2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-18 +2-PHOSPHOASCORBATE SMILE OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7O9P -2 Marvin 26.1 7 2026-09-18 +2-PHOSPHOASCORBATE InChI InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/p-2/t2-,4+/m0/s1 C6H7O9P -2 Marvin 26.1 7 2026-09-18 +2-PHOSPHOASCORBATE InChIKey MIJPAVRNWPDMOR-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-18 +2-PHOSPHONO-3-SULFOPROPRIONATE SMILE OP([O-])(=O)C(C([O-])=O)S([O-])(=O)=O C2H2O8PS -3 Marvin 26.1 7 2026-09-18 +2-PHOSPHONO-3-SULFOPROPRIONATE InChI InChI=1S/C2H5O8PS/c3-1(4)2(11(5,6)7)12(8,9)10/h2H,(H,3,4)(H2,5,6,7)(H,8,9,10)/p-3 C2H2O8PS -3 Marvin 26.1 7 2026-09-18 +2-PHOSPHONO-3-SULFOPROPRIONATE InChIKey VBVRZFXJOVCTGU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +2-PROPENYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(CC=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 +2-PROPENYL-GLUCOSINOLATE InChI InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 +2-PROPENYL-GLUCOSINOLATE InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M Marvin 26.1 7 2026-09-18 +2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 +2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 +2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-PYRAZOLINE SMILE C1CC=NN1 C3H6N2 0 Marvin 26.1 7 2026-09-18 +2-PYRAZOLINE InChI InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2 C3H6N2 0 Marvin 26.1 7 2026-09-18 +2-PYRAZOLINE InChIKey MCGBIXXDQFWVDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-Palmitoleoyl-L-Phosphatidate SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C20H34O8P -2 Marvin 26.1 7 2026-09-18 +2-Palmitoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C20H36O8P -2 Marvin 26.1 7 2026-09-18 +2-Phenyloxirane SMILE C1OC1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 +2-Phenyloxirane InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C8H8O 0 Marvin 26.1 7 2026-09-18 +2-Phenyloxirane InChIKey AWMVMTVKBNGEAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-Polyprenyl-Phenol SMILE C\C(C[*])=C/Cc1ccccc1O C11H13O 0 Marvin 26.1 7 2026-09-18 +2-Prime-Phosphate-Terminated-RNAs SMILE O[C@@H]1[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +2-Prime-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +2-R-HYDROXYPROPYL-COM SMILE C[C@@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +2-R-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +2-R-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +2-S-HYDROXYPROPYL-COM SMILE C[C@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +2-S-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +2-S-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +2-Stearoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H40O8P -2 Marvin 26.1 7 2026-09-18 +2-THIOURIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=S C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +2-THIOURIDINE InChI InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +2-THIOURIDINE InChIKey GJTBSTBJLVYKAU-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +2-TRANS6-TRANS-FARNESAL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O C15H24O 0 Marvin 26.1 7 2026-09-18 +2-TRANS6-TRANS-FARNESAL InChI InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C15H24O 0 Marvin 26.1 7 2026-09-18 +2-TRANS6-TRANS-FARNESAL InChIKey YHRUHBBTQZKMEX-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 +2-TRANS6-TRANS-FARNESOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-18 +2-TRANS6-TRANS-FARNESOL InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 +2-TRANS6-TRANS-FARNESOL InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 +2-Thiocytosine-32-In-tRNAs SMILE NC1=NC(=S)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O10P2S -2 Marvin 26.1 7 2026-09-18 +2-UNDECANONE SMILE CCCCCCCCCC(C)=O C11H22O 0 Marvin 26.1 7 2026-09-18 +2-UNDECANONE InChI InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 C11H22O 0 Marvin 26.1 7 2026-09-18 +2-UNDECANONE InChIKey KYWIYKKSMDLRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2-UREIDO-PROPIONATE SMILE C[C@@H](NC([O-])=[NH2+])C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +2-UREIDO-PROPIONATE InChI InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +2-UREIDO-PROPIONATE InChIKey LUSWEUMSEVLFEQ-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +2-acyl-sn-glycero-3-phosphoglycerol SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 +2-acylphloroglucinol-1-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 0 Marvin 26.1 7 2026-09-18 +2-acylphloroglucinol-2-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 0 Marvin 26.1 7 2026-09-18 +2-aminomalonyl-semialdehyde-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 +2-arachidonoyl-PC SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C29H49NO8P 0 Marvin 26.1 7 2026-09-18 +2-carboxyl-cerotoyl-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C([*])=O C27H50O3 -1 Marvin 26.1 7 2026-09-18 +2-hydroxy-3-oxopropanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)C=O C17H28N3O11PS 0 Marvin 26.1 7 2026-09-18 +2-hydroxy-4-1H-quinolone SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +2-hydroxy-4-1H-quinolone InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +2-hydroxy-4-1H-quinolone InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2-hydroxyacyl-glutathiones SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8S -1 Marvin 26.1 7 2026-09-18 +2-methylbutanoyl-LovF SMILE CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +2-o-methyladenosine-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +2-oxoglutarate-dehydrogenase-E2-lipoyl-c SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)C[*] C7H16N2O 2 Marvin 26.1 7 2026-09-18 +2-phospho-ligated-tRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]2OP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C10H13O19P4 -5 Marvin 26.1 7 2026-09-18 +2-trans-4-cis-dienoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C/[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +20-Glc-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C42H71O13 0 Marvin 26.1 7 2026-09-18 +20-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C36H61O8 0 Marvin 26.1 7 2026-09-18 +20-Gly-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C36H60O8 0 Marvin 26.1 7 2026-09-18 +20-HDoHE SMILE CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +20-HDoHE InChI InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +20-HDoHE InChIKey YUZXOJOCNGKDNI-LFVREGEGSA-M Marvin 26.1 7 2026-09-18 +20-HYDROXY-3-OXOPREGN-4-EN-21-AL SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O C21H30O3 0 Marvin 26.1 7 2026-09-18 +20-HYDROXY-3-OXOPREGN-4-EN-21-AL InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +20-HYDROXY-3-OXOPREGN-4-EN-21-AL InChIKey HIXLXYQKUSOMDM-FYGMKCHKSA-N Marvin 26.1 7 2026-09-18 +20-HYDROXY-LEUKOTRIENE-E4 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-18 +20-HYDROXY-LEUKOTRIENE-E4 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-18 +20-HYDROXY-LEUKOTRIENE-E4 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-18 +20-OH-LTB4 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +20-OH-LTB4 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +20-OH-LTB4 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 +20A-20B-DIHYDROXY-CHOLESTEROL SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +20A-20B-DIHYDROXY-CHOLESTEROL InChI InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +20A-20B-DIHYDROXY-CHOLESTEROL InChIKey ISBSSBGEYIBVTO-TYKWNDPBSA-N Marvin 26.1 7 2026-09-18 +20S22S25S-2225-EPOXYFUROST SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@](C)(CO)O1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +20S22S25S-2225-EPOXYFUROST InChI InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +20S22S25S-2225-EPOXYFUROST InChIKey NELZMZLNTYWIPD-MLBSDYKWSA-N Marvin 26.1 7 2026-09-18 +20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1 C33H52O9 0 Marvin 26.1 7 2026-09-18 +20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE InChI InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1 C33H52O9 0 Marvin 26.1 7 2026-09-18 +20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE InChIKey QJEQHVALLZCTGC-HPNIRRCESA-N Marvin 26.1 7 2026-09-18 +21-HDoHE SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +21-HDoHE InChI InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +21-HDoHE InChIKey IXAMNXQQWDOFMN-NZONWQNASA-M Marvin 26.1 7 2026-09-18 +21-Hydroxysteroids SMILE CC12CCC3C(CCC4CC([*])CCC34C)C1CCC2C(=O)CO C21H33O2 0 Marvin 26.1 7 2026-09-18 +21S-rRNA-2-O-methyluridine2791 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +21S-rRNA-Pseudouridine-2819 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +21S-rRNA-Uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +21S-rRNA-uridine-2791 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +21S-rRNA-uridine-2819 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +21S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23-24-Dihydrocucurbitacins SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H45O8 0 Marvin 26.1 7 2026-09-18 +23-DHB-MxcF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +23-DIHYDROGOSSYPETIN SMILE OC1C(Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-18 +23-DIHYDROGOSSYPETIN InChI InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H C15H12O8 0 Marvin 26.1 7 2026-09-18 +23-DIHYDROGOSSYPETIN InChIKey ZHPLPRUARZZBET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +23-DIMERCAPTOPROPAN-1-OL SMILE OCC(S)CS C3H8OS2 0 Marvin 26.1 7 2026-09-18 +23-DIMERCAPTOPROPAN-1-OL InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8OS2 0 Marvin 26.1 7 2026-09-18 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InChIKey ZMAKHBFMBBEKBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O C31H46O3 0 Marvin 26.1 7 2026-09-18 +23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ InChI InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1 C31H46O3 0 Marvin 26.1 7 2026-09-18 +23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ InChIKey KUTXFBIHPWIDJQ-HBDFACPTSA-N Marvin 26.1 7 2026-09-18 +23-PENTANEDIONE SMILE CCC(=O)C(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-18 +23-PENTANEDIONE InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 +23-PENTANEDIONE InChIKey TZMFJUDUGYTVRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +23-cyclic-nucloetide-PO4 SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 +23-dehydro-decanoyl-HmqF-Proteins SMILE CCCCCC\C=C\CC(=O)S[*] C10H17OS 0 Marvin 26.1 7 2026-09-18 +23-dihydroxybenzoyl-DhbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +23-dihydroxybenzoyl-acp SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +2346-TETRAHYDROXYBENZOPHENONE SMILE Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O C13H10O5 0 Marvin 26.1 7 2026-09-18 +2346-TETRAHYDROXYBENZOPHENONE InChI InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H C13H10O5 0 Marvin 26.1 7 2026-09-18 +2346-TETRAHYDROXYBENZOPHENONE InChIKey QWRYPHZJTWQLFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +236-TRICHLOROHYDROQUINONE SMILE Oc1cc(Cl)c([O-])c(Cl)c1Cl C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-18 +236-TRICHLOROHYDROQUINONE InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H/p-1 C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-18 +236-TRICHLOROHYDROQUINONE InChIKey ZIIRLFNUZROIBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +23DHB-EntB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +23S-RRNA-N2-METHYLGUANINE2445 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-8-dimethyladenine2503 SMILE Cc1nc2c(N)[nH+]c(C)nc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H16N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-O-methyladenosine1067 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-O-methylcytidine1920 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-O-methylcytidine2498 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-O-methylguanosine2251 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-O-methyluridine2552 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-2-methyladenine2503 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-5-Methyl-Uridines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-5-methylcytosine1962 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-5-methyluracil1939 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-5-methyluracil747 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-8-methyladenine2503 SMILE Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N1-methylguanine745 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N1-methylguanine748 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N2-methylguanine1835 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N3-methylpseudouridine1915 SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N6-dimethyladenine2085 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H15N5O10P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N6-m-adenine1618 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N6-methyladenine-2030 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N6-methyladenine1618 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-N7-methylguanine-2069 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-Pseudourdines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-adenine-1618 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-adenine-2030 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-adenine-2085 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-adenine-2503 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-adenosine-1067 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +23S-rRNA-cytidine-1920 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-cytidine-2498 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-cytosine-1962 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-cytosine-2501 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-guanine-1835 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-guanine-2069 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-guanine-2445 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-guanine-2551 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-guanine-745 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-guanine-748 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine1911-1915-1917 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine1915 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine2457 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine2604 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine2605 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine746 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-pseudouridine955-2504-2580 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uracil-1939 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uracil-747 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine-2552 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine1911-1915-1917 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine2457 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine2604 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine2605 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine746 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridine955-2504-2580 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +23S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +24-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H102N7O42 1 Marvin 26.1 7 2026-09-18 +24-246-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C78H128N9O52 1 Marvin 26.1 7 2026-09-18 +24-26-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C70H115N8O47 1 Marvin 26.1 7 2026-09-18 +24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC SMILE [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC InChI InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC InChIKey RNYNGUYSDYOCLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +24-DICHLOROBENZOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 +24-DICHLOROBENZOYL-COA InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 +24-DICHLOROBENZOYL-COA InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +24-DICHLOROPHENOL SMILE Oc1ccc(Cl)cc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 +24-DICHLOROPHENOL InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 +24-DICHLOROPHENOL InChIKey HFZWRUODUSTPEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +24-DIHYDROXYPTERIDINE SMILE Oc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H2N4O2 0 Marvin 26.1 7 2026-09-18 +24-ETC-14-BENZOXAZIN-GLUCOSIDE SMILE COc1ccc2N(O)C(=O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 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[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O C6H3N3O6 0 Marvin 26.1 7 2026-09-18 +246-TRINITROBENZENE InChI InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H C6H3N3O6 0 Marvin 26.1 7 2026-09-18 +246-TRINITROBENZENE InChIKey UATJOMSPNYCXIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +24DINH2-PENTANOATE SMILE C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +24DINH2-PENTANOATE InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +24DINH2-PENTANOATE InChIKey PCEJMSIIDXUDSN-IUYQGCFVSA-O Marvin 26.1 7 2026-09-18 +24R-24-METHYLCYCLOARTA-825-DIEN-3-BET SMILE C[C@H](CC[C@@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 +24R-24-METHYLCYCLOARTA-825-DIEN-3-BET InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +24R-24-METHYLCYCLOARTA-825-DIEN-3-BET InChIKey IXHACUTUTOCSJE-CUIMAKJMSA-N Marvin 26.1 7 2026-09-18 +25-DDOL SMILE O[C@H]1C=C(Cl)[C@@H](O)C=C1Cl C6H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +25-DDOL InChI InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6-/m0/s1 C6H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +25-DDOL InChIKey CPXFTNFOQXXRBF-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +25-DIAMINOPENTANOATE SMILE [NH3+]CCCC([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +25-DIAMINOPENTANOATE InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +25-DIAMINOPENTANOATE InChIKey AHLPHDHHMVZTML-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +25-DICHLORO-CISCIS-MUCONATE SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +25-DICHLORO-CISCIS-MUCONATE InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 +25-DICHLORO-CISCIS-MUCONATE InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-18 +25-DICHLOROHYDROQUINONE SMILE Oc1cc(Cl)c(O)cc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +25-DICHLOROHYDROQUINONE InChI InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +25-DICHLOROHYDROQUINONE InChIKey AYNPIRVEWMUJDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +25-DICHLOROPHENOL SMILE Oc1cc(Cl)ccc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 +25-DICHLOROPHENOL InChI InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 +25-DICHLOROPHENOL InChIKey RANCECPPZPIPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +25-DIDEHYDRO-D-GLUCONATE SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +25-DIDEHYDRO-D-GLUCONATE InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +25-DIDEHYDRO-D-GLUCONATE InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 +256-TRIHYDROXY-56-DIHYDROQUINOLINE SMILE OC1C=Cc2nc(O)ccc2C1O C9H9NO3 0 Marvin 26.1 7 2026-09-18 +256-TRIHYDROXY-56-DIHYDROQUINOLINE InChI InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-18 +256-TRIHYDROXY-56-DIHYDROQUINOLINE InChIKey HPQLNKXDNOVXAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 +25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET InChIKey ZNEIIZNXGCIAAL-TXUJEBAWSA-N Marvin 26.1 7 2026-09-18 +25S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +25S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +25S-rRNA-N1-methyladenine-2142 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +25S-rRNA-N1-methyladenine-645 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +25S-rRNA-N3-methyl-uracil-2634 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +25S-rRNA-N3-methyl-uracil-2843 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +25S-rRNA-adenine-2142 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +25S-rRNA-adenine-645 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +25S-rRNA-uracil-2634 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +25S-rRNA-uracil-2843 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +25S-rRNA-uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +26-DICHLORO-P-HYDROQUINONE SMILE Oc1cc(Cl)c(O)c(Cl)c1 C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +26-DICHLORO-P-HYDROQUINONE InChI InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +26-DICHLORO-P-HYDROQUINONE InChIKey QQAHQUBHRBQWBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE SMILE Oc1cc(F)c(CC(=O)C([O-])=O)c(F)c1 C9H5F2O4 -1 Marvin 26.1 7 2026-09-18 +26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6F2O4/c10-6-1-4(12)2-7(11)5(6)3-8(13)9(14)15/h1-2,12H,3H2,(H,14,15)/p-1 C9H5F2O4 -1 Marvin 26.1 7 2026-09-18 +26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE InChIKey STRRCIVAFFJFDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +26-DIOXO-6-PHENYLHEXANOATE SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 +26-DIOXO-6-PHENYLHEXANOATE InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 +26-DIOXO-6-PHENYLHEXANOATE InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +27-Hydroxy-Steroids SMILE CC(C1CCC2C1CCC1C2CCC2CCCCC12)C1CC(C)=C(CO)C(=O)O1 C26H40O3 0 Marvin 26.1 7 2026-09-18 +27-Hydroxy-Steroids InChI InChI=1S/C26H40O3/c1-15-13-25(29-26(28)24(15)14-27)16(2)18-9-10-23-20(18)11-12-21-19-6-4-3-5-17(19)7-8-22(21)23/h16-23,25,27H,3-14H2,1-2H3 C26H40O3 0 Marvin 26.1 7 2026-09-18 +27-Hydroxy-Steroids InChIKey XPGOCGHAUVDXHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +27-hydroxy-octacosanoyl-ACP SMILE CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H80N3O10PS 0 Marvin 26.1 7 2026-09-18 +28-Homobrassinosteroid-Sulfates SMILE CC[C@@H](C(C)C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C29H46O6 0 Marvin 26.1 7 2026-09-18 +28-Homocastasterone-Sulfates SMILE CC[C@@H](C(C)C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C29H46O5 0 Marvin 26.1 7 2026-09-18 +28S-rRNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 +28S-rRNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 +28S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +28S-rRNA-Containing-GA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)N1 C20H23N10O17P3 -2 Marvin 26.1 7 2026-09-18 +28S-rRNA-adenine-4324 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +28S-rRNA-adenine-4328 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +28S-rRNA-containing-aPurinic-Sites SMILE O[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C5H8O11P2 -2 Marvin 26.1 7 2026-09-18 +2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 +2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 +2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +2CH2-3CH3-SUCC SMILE C[C@@H](C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +2CH2-3CH3-SUCC InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2/t4-/m1/s1 C6H6O4 -2 Marvin 26.1 7 2026-09-18 +2CH2-3CH3-SUCC InChIKey IZFHMLDRUVYBGK-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +2Cys-Peroxiredoxins-With-HydroxyCys SMILE OSC[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H](CS)C([*])=O C10H15N4O5S2 1 Marvin 26.1 7 2026-09-18 +2E-11Z-icosa-2-11-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H60N3O9PS 0 Marvin 26.1 7 2026-09-18 +2E-5Z-tetradeca-2-5-dienoyl-ACPs SMILE CCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +2E-7Z-hexadeca-2-7-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 +2E-9Z-octadeca-2-9-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +2E-Unsaturated-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 +2E-Unsaturated-Fatty-Acyl-Adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)\C=C\[*])[C@@H](O)[C@H]1O C13H15N5O8P 0 Marvin 26.1 7 2026-09-18 +2E-Unsaturated-Long-Chain-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCC[*] C27H47N3O9PS 0 Marvin 26.1 7 2026-09-18 +2E-unsaturated-long-chain-fatty-acid SMILE [O-]C(=O)\C=C\CCCCCCCCCC[*] C13H22O2 -1 Marvin 26.1 7 2026-09-18 +2F1INDANONE SMILE O=C[C-]1Cc2ccccc2C1=O C10H7O2 -1 Marvin 26.1 7 2026-09-18 +2F1INDANONE InChI InChI=1S/C10H7O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 +2F1INDANONE InChIKey FUPBKAOJZPDZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2H6OH2-4DIENOATE SMILE CC(=O)\C=C/C=C(/O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +2H6OH2-4DIENOATE InChI InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2-,6-4+ C7H7O4 -1 Marvin 26.1 7 2026-09-18 +2H6OH2-4DIENOATE InChIKey HVZGWILTESYJSP-MGLVMYNNSA-M Marvin 26.1 7 2026-09-18 +2INDANONE SMILE O=C1Cc2ccccc2C1 C9H8O 0 Marvin 26.1 7 2026-09-18 +2INDANONE InChI InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-18 +2INDANONE InChIKey UMJJFEIKYGFCAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +2K-4CH3-PENTANOATE SMILE CC(C)CC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +2K-4CH3-PENTANOATE InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +2K-4CH3-PENTANOATE InChIKey BKAJNAXTPSGJCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +2K-ADIPATE SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +2K-ADIPATE InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +2K-ADIPATE InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +2OXO1YLIDENE SMILE O\C(=C/C=C1\C(=O)Cc2ccccc12)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 +2OXO1YLIDENE InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/p-1/b10-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 +2OXO1YLIDENE InChIKey XWPYRLHJCKHRRG-IEESQIRDSA-M Marvin 26.1 7 2026-09-18 +2Prime-O-methyl-3Prime-Terminated-sRNAs SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C6H10O7P -1 Marvin 26.1 7 2026-09-18 +2R-2-Hydroxyl-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +2R-3R-Dihydroflavonols SMILE O[C@@H]1[C@H](Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 +2R-3R-Flavan-3-O-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([C@H]3Oc4c([*])c([*])c([*])c([*])c4C[C@H]3O)c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H16O8 0 Marvin 26.1 7 2026-09-18 +2R-3S-Flavan-3-O-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([C@H]3Oc4c([*])c([*])c([*])c([*])c4C[C@@H]3O)c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H16O8 0 Marvin 26.1 7 2026-09-18 +2R-HYDROPEROXY-FATTY-ACIDS SMILE OO[C@H]([*])C([O-])=O C2H2O4 -1 Marvin 26.1 7 2026-09-18 +2R-HYDROXY-FATTY-ACIDS SMILE O[C@H](CC[*])C([O-])=O C4H6O3 -1 Marvin 26.1 7 2026-09-18 +2R-Hydroxy-Fatty-Acids SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +2R-hydroxy-carboxylates SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +2S-3R-Flavan-3-ols SMILE O[C@@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 +2S-3S-Flavan-3-ols SMILE O[C@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 +2S-Flavanones SMILE [*]c1c([*])c([*])c([C@@H]2CC(=O)c3c([*])c([*])c([*])c([*])c3O2)c([*])c1[*] C15H3O2 0 Marvin 26.1 7 2026-09-18 +2Z-Unsaturated-Long-Chain-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCCCCCCCCC[*] C27H47N3O9PS 0 Marvin 26.1 7 2026-09-18 +2prime-hydroxyisoflavanones SMILE Oc1c([*])c([*])c([*])c([*])c1[C@@H]1C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15H3O3 0 Marvin 26.1 7 2026-09-18 +2primeO-MethylU-Containing-23SrRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +2primeO-Methylcytosine-Containing-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +3-2-CARBOXYPHENYLCATECHOL SMILE Oc1cccc(c1O)-c1ccccc1C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 +3-2-CARBOXYPHENYLCATECHOL InChI InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C13H9O4 -1 Marvin 26.1 7 2026-09-18 +3-2-CARBOXYPHENYLCATECHOL InChIKey ZEPICJFODWLEJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-2-METHYLTHIOETHYLMALIC-ACID SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 +3-2-METHYLTHIOETHYLMALIC-ACID InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 +3-2-METHYLTHIOETHYLMALIC-ACID InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-3-HAAs SMILE O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O C8H11O5 -1 Marvin 26.1 7 2026-09-18 +3-34-DIHYDROXYPHENYLLACTATE SMILE OC(Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 +3-34-DIHYDROXYPHENYLLACTATE InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +3-34-DIHYDROXYPHENYLLACTATE InChIKey PAFLSMZLRSPALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-4-DIHYDROXYBENZOATE SMILE Oc1ccc(cc1O)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-18 +3-4-DIHYDROXYBENZOATE InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 +3-4-DIHYDROXYBENZOATE InChIKey YQUVCSBJEUQKSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-4DH3-4DH9FLUORENONE SMILE OC1C=CC2=C(C1O)c1ccccc1C2=O C13H10O3 0 Marvin 26.1 7 2026-09-18 +3-4DH3-4DH9FLUORENONE InChI InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C13H10O3 0 Marvin 26.1 7 2026-09-18 +3-4DH3-4DH9FLUORENONE InChIKey NAUFEDHPWOGKDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-4DH3-4DHFLUORENE SMILE O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 C13H12O2 0 Marvin 26.1 7 2026-09-18 +3-4DH3-4DHFLUORENE InChI InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C13H12O2 0 Marvin 26.1 7 2026-09-18 +3-4DH3-4DHFLUORENE InChIKey BEUONYFZDLXHIB-AAEUAGOBSA-N Marvin 26.1 7 2026-09-18 +3-4DHFLUORENE SMILE Oc1ccc2Cc3ccccc3-c2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 +3-4DHFLUORENE InChI InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 +3-4DHFLUORENE InChIKey OOGFPMKHMOAMMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-5-9-Trihydroxy-4-methylundecanoyl-SpnC SMILE CCC(O)CCCC(O)[C@H](C)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O12PS 0 Marvin 26.1 7 2026-09-18 +3-5-ADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +3-5-ADP InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +3-5-ADP InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +3-5-Dihydroxy-Flavanones SMILE Oc1c([*])c(O)c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c1[*] C15H4O4 0 Marvin 26.1 7 2026-09-18 +3-7-9-13-Tetrahydroxy-8-methylpentadec-4-enoyl-SpnD SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O13PS 0 Marvin 26.1 7 2026-09-18 +3-7-DIMETHYLXANTHINE SMILE CN1c2ncn(C)c2C([O-])=NC1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 +3-7-DIMETHYLXANTHINE InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 +3-7-DIMETHYLXANTHINE InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-7-DiOH-2-5-8-8-TetraMe-nonanoyl-AprG SMILE C[C@@H](C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C27H50N3O11PS 0 Marvin 26.1 7 2026-09-18 +3-7-Dihydroxy-2-methylnonanoyl-SpnC SMILE CCC(O)CCCC(O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O11PS 0 Marvin 26.1 7 2026-09-18 +3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN SMILE [*]CCC[C@H](CC([*])=O)OC(=O)CCC[*] C10H15O3 0 Marvin 26.1 7 2026-09-18 +3-ADP-2-PHOSPHOGLYCERATE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 +3-ADP-2-PHOSPHOGLYCERATE InChI InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-4/t5-,6?,8-,9-,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 +3-ADP-2-PHOSPHOGLYCERATE InChIKey FNEVPPRBJBZTAF-MDSCUQPFSA-J Marvin 26.1 7 2026-09-18 +3-ADPGLYCERATE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 +3-ADPGLYCERATE InChI InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 +3-ADPGLYCERATE InChIKey APVQTUURIRQYIT-NRJACJQQSA-L Marvin 26.1 7 2026-09-18 +3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 +3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE InChIKey QGXBDMJGAMFCBF-BNSUEQOYSA-N Marvin 26.1 7 2026-09-18 +3-ALPHA-HYDROXYGLYCYRRHETINATE SMILE CC1(C)[C@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 +3-ALPHA-HYDROXYGLYCYRRHETINATE InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,22-,23?,26-,27+,28+,29-,30-/m1/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 +3-ALPHA-HYDROXYGLYCYRRHETINATE InChIKey MPDGHEJMBKOTSU-IXFRKVTASA-M Marvin 26.1 7 2026-09-18 +3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O C27H46O4 0 Marvin 26.1 7 2026-09-18 +3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 +3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX InChIKey USFJGINJGUIFSY-IUFSEJPUSA-N Marvin 26.1 7 2026-09-18 +3-AMINO-12-PROPANEDIOL SMILE [NH3+]CC(O)CO C3H10NO2 1 Marvin 26.1 7 2026-09-18 +3-AMINO-12-PROPANEDIOL InChI InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1 C3H10NO2 1 Marvin 26.1 7 2026-09-18 +3-AMINO-12-PROPANEDIOL InChIKey KQIGMPWTAHJUMN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +3-AMINO-6-ACETAMIDOHEXANOATE SMILE CC([O-])=NCCCC([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +3-AMINO-6-ACETAMIDOHEXANOATE InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +3-AMINO-6-ACETAMIDOHEXANOATE InChIKey MBZWIPOSTWTKSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-AMINO-ISOBUTYRATE SMILE CC(C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +3-AMINO-ISOBUTYRATE InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +3-AMINO-ISOBUTYRATE InChIKey QCHPKSFMDHPSNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-AMINOPROPYL-METHYL-PHOSPHINATE SMILE CP([O-])(=O)CCC[NH3+] C4H12NO2P 0 Marvin 26.1 7 2026-09-18 +3-AMINOPROPYL-METHYL-PHOSPHINATE InChI InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7) C4H12NO2P 0 Marvin 26.1 7 2026-09-18 +3-AMINOPROPYL-METHYL-PHOSPHINATE InChIKey NHVRIDDXGZPJTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-Ac-3-5-DiOH-6-6-DiMe-Heptanoyl-AprC SMILE CC(C)(C)[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N3O13PS -1 Marvin 26.1 7 2026-09-18 +3-Ac-5-OH-6-6-DiMe-Hept-2-enoyl-AprC SMILE CC(C)(C)[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H41N3O12PS -1 Marvin 26.1 7 2026-09-18 +3-Ac-Heptadec-2-dienoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H59N3O18PS -1 Marvin 26.1 7 2026-09-18 +3-Ac-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H61N3O19PS -1 Marvin 26.1 7 2026-09-18 +3-Ac-Tetrahydroxynonanoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N3O15PS -1 Marvin 26.1 7 2026-09-18 +3-Ac-Tri-OH-Nonenoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H41N3O14PS -1 Marvin 26.1 7 2026-09-18 +3-Acyl-pyruvates SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4 -1 Marvin 26.1 7 2026-09-18 +3-Alpha-L-Fucosyl-NAc-Glycoprotein SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C17H28N2O11 1 Marvin 26.1 7 2026-09-18 +3-Aminosalicyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(N)c1O C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +3-Aryl-Acrylates SMILE [O-]C(=O)C\C=C\[*] C4H4O2 -1 Marvin 26.1 7 2026-09-18 +3-Aryl-Acryloyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +3-B-D-GALACTOSYL-SN-GLYCEROL SMILE OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 +3-B-D-GALACTOSYL-SN-GLYCEROL InChI InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 +3-B-D-GALACTOSYL-SN-GLYCEROL InChIKey NHJUPBDCSOGIKX-NTXXKDEISA-N Marvin 26.1 7 2026-09-18 +3-BENZOYLOXYPROPYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(CCCOC(=O)c2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C17H22NO11S2 -1 Marvin 26.1 7 2026-09-18 +3-BENZOYLOXYPROPYL-GLUCOSINOLATE InChI InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/p-1/b18-12-/t11-,13-,14+,15-,17+/m1/s1 C17H22NO11S2 -1 Marvin 26.1 7 2026-09-18 +3-BENZOYLOXYPROPYL-GLUCOSINOLATE InChIKey CGAALQATDWOQFD-LQCFSIINSA-M Marvin 26.1 7 2026-09-18 +3-BETA-D-GLUCOSYLGLUCOSE SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +3-BETA-D-GLUCOSYLGLUCOSE InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +3-BETA-D-GLUCOSYLGLUCOSE InChIKey QIGJYVCQYDKYDW-NSYYTRPSSA-N Marvin 26.1 7 2026-09-18 +3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE InChIKey AURFZBICLPNKBZ-FZCSVUEKSA-N Marvin 26.1 7 2026-09-18 +3-BETA-HYDROXYANDROST-5-EN-17-ONE SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +3-BETA-HYDROXYANDROST-5-EN-17-ONE InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +3-BETA-HYDROXYANDROST-5-EN-17-ONE InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N Marvin 26.1 7 2026-09-18 +3-BROMOPYRUVATE SMILE [O-]C(=O)C(=O)CBr C3H2BrO3 -1 Marvin 26.1 7 2026-09-18 +3-BROMOPYRUVATE InChI InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 C3H2BrO3 -1 Marvin 26.1 7 2026-09-18 +3-BROMOPYRUVATE InChIKey PRRZDZJYSJLDBS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-Beta-Hydroxysterol-Esters SMILE CC12CCC3C(CCC4C[C@H](CCC34C)OC([*])=O)C1CCC2[*] C20H30O2 0 Marvin 26.1 7 2026-09-18 +3-Beta-Hydroxysterols SMILE CC12CCC3C(CCC4C[C@@H](O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 +3-C-gluc-tautomer-2-hydroxyflavanones SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c1O C21H16O10 0 Marvin 26.1 7 2026-09-18 +3-CARBAMOYLOXYMETHYLCEPHEM SMILE NC(=O)OCC1=C(N2C(SC1)[C@]([*])(NC([*])=O)C2=O)C([O-])=O C10H8N3O6S -1 Marvin 26.1 7 2026-09-18 +3-CARBOXY-3-HYDROXY-ISOCAPROATE SMILE CC(C)C(O)(CC([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +3-CARBOXY-3-HYDROXY-ISOCAPROATE InChI InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 +3-CARBOXY-3-HYDROXY-ISOCAPROATE InChIKey BITYXLXUCSKTJS-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-CHLORO-D-ALANINE SMILE [NH3+][C@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +3-CHLORO-D-ALANINE InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +3-CHLORO-D-ALANINE InChIKey ASBJGPTTYPEMLP-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +3-CHLORO-DL-ALANINE SMILE [NH3+]C(CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +3-CHLORO-DL-ALANINE InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7) C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +3-CHLORO-DL-ALANINE InChIKey ASBJGPTTYPEMLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-CYANOPYRIDINE SMILE N#Cc1cccnc1 C6H4N2 0 Marvin 26.1 7 2026-09-18 +3-CYANOPYRIDINE InChI InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H C6H4N2 0 Marvin 26.1 7 2026-09-18 +3-CYANOPYRIDINE InChIKey GZPHSAQLYPIAIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-DE-H-CARNITINE SMILE C[N+](C)(C)CC(=O)CC([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 +3-DE-H-CARNITINE InChI InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C7H13NO3 0 Marvin 26.1 7 2026-09-18 +3-DE-H-CARNITINE InChIKey YNOWULSFLVIUDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-DEAZAADENINE SMILE [NH2+]=C1NC=Cc2nc[nH]c12 C6H7N4 1 Marvin 26.1 7 2026-09-18 +3-DEAZAADENINE InChI InChI=1S/C6H6N4/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H2,7,8)(H,9,10)/p+1 C6H7N4 1 Marvin 26.1 7 2026-09-18 +3-DEAZAADENINE InChIKey UHUHBFMZVCOEOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +3-DEHYDRO-ALPHA-GLUCOSE SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-DEHYDRO-ALPHA-GLUCOSE InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-DEHYDRO-ALPHA-GLUCOSE InChIKey APIQNBNBIICCON-KCLVSGOISA-N Marvin 26.1 7 2026-09-18 +3-DEHYDRO-SHIKIMATE SMILE O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 +3-DEHYDRO-SHIKIMATE InChI InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1 C7H7O5 -1 Marvin 26.1 7 2026-09-18 +3-DEHYDRO-SHIKIMATE InChIKey SLWWJZMPHJJOPH-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 +3-DEMETHYLSTAUROSPORINE SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 +3-DEMETHYLSTAUROSPORINE InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 +3-DEMETHYLSTAUROSPORINE InChIKey YFYYWLWHOINTHH-FCHZLITKSA-O Marvin 26.1 7 2026-09-18 +3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 +3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 +3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Galactopyranose SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Galactopyranose InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Galactopyranose InChIKey APIQNBNBIICCON-CHTHJEHHSA-N Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Galactosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Glucopyranose SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Glucopyranose InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Glucopyranose InChIKey APIQNBNBIICCON-KCLVSGOISA-N Marvin 26.1 7 2026-09-18 +3-Dehydro-D-Glucosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@@H]1O C6H9O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydro-D-gulosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydropyranoses SMILE OCC1OC(O)C(O)C(=O)C1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydropyranoses InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2 C6H10O6 0 Marvin 26.1 7 2026-09-18 +3-Dehydropyranoses InChIKey APIQNBNBIICCON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-Dehydropyranosides SMILE OCC1OC(O[*])C(O)C(=O)C1O C6H9O6 0 Marvin 26.1 7 2026-09-18 +3-Deoxyoctulosonyl-Lipopolysaccharides SMILE OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O[*] C8H13O8 0 Marvin 26.1 7 2026-09-18 +3-ENOLPYRUVYL-SHIKIMATE-3P SMILE OC1C(CC(=CC1OP(O)(O)O)C([O-])=O)OC(=C)C([O-])=O C10H13O10P -2 Marvin 26.1 7 2026-09-18 +3-ENOLPYRUVYL-SHIKIMATE-3P InChI InChI=1S/C10H15O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11,16-18,21H,1-2H2,(H,12,13)(H,14,15)/p-2 C10H13O10P -2 Marvin 26.1 7 2026-09-18 +3-ENOLPYRUVYL-SHIKIMATE-3P InChIKey QHXVVXFKMCBBML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-ENOLPYRUVYL-SHIKIMATE-5P SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-18 +3-ENOLPYRUVYL-SHIKIMATE-5P InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-18 +3-ENOLPYRUVYL-SHIKIMATE-5P InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-18 +3-ETHYLCATECHOL SMILE CCc1cccc(O)c1O C8H10O2 0 Marvin 26.1 7 2026-09-18 +3-ETHYLCATECHOL InChI InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 +3-ETHYLCATECHOL InChIKey UUCQGNWZASKXNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-Formamidosalicyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(NC=O)c1O C22H31N4O11PS 0 Marvin 26.1 7 2026-09-18 +3-Glc-Phosphatidylglycerol SMILE OC[C@H]1O[C@@H](OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C14H22O15P -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-4-HYDROXYBENZOATE InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-45-DIHYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-45-DIHYDROXYBENZOATE InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 +3-HEXAPRENYL-45-DIHYDROXYBENZOATE InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 +3-HYDROHYDROXYPHOSPHORYLPYRUVATE SMILE [O-]C(=O)C(=O)CP([O-])=O C3H3O5P -2 Marvin 26.1 7 2026-09-18 +3-HYDROHYDROXYPHOSPHORYLPYRUVATE InChI InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C3H3O5P -2 Marvin 26.1 7 2026-09-18 +3-HYDROHYDROXYPHOSPHORYLPYRUVATE InChIKey VHAFWRWGHGSZDL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-HYDROXY-1H-QUINOLIN-4-ONE SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-1H-QUINOLIN-4-ONE InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-1H-QUINOLIN-4-ONE InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE SMILE CC1=C(O)C(=O)c2ccccc2[NH2+]1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE InChI InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p+1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE InChIKey FSCXZVPPDJYLDD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O C31H48O3 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA InChIKey OOJSROHRRKVBFW-MNBFGQJISA-N Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP SMILE OC1(CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=[NH+]c2ccccc12 C14H11N2O7 -3 Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP InChI InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-3/t9-,14?/m0/s1 C14H11N2O7 -3 Marvin 26.1 7 2026-09-18 +3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP InChIKey QMZGZQXNSUNJEY-CUVJYRNJSA-K Marvin 26.1 7 2026-09-18 +3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-18 +3-HYDROXY-3-METHYL-GLUTARYL-COA SMILE CC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXY-3-METHYL-GLUTARYL-COA InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,19-,20-,21+,25-,27+/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXY-3-METHYL-GLUTARYL-COA InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-H Marvin 26.1 7 2026-09-18 +3-HYDROXY-4H-PYRID-4-ONE SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-4H-PYRID-4-ONE InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-4H-PYRID-4-ONE InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-HYDROXY-5917-TRIOXO-45910-DISECOA SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-5917-TRIOXO-45910-DISECOA InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-5917-TRIOXO-45910-DISECOA InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXY-ANTHRANILATE SMILE Nc1c(O)cccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ANTHRANILATE InChI InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ANTHRANILATE InChIKey WJXSWCUQABXPFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXY-BUTYRATE SMILE CC(O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-BUTYRATE InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXY-CISCIS-MUCONATE SMILE O\C(\C=C/C([O-])=O)=C\C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +3-HYDROXY-CISCIS-MUCONATE InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 +3-HYDROXY-CISCIS-MUCONATE InChIKey DLKZGMNZEDNHKO-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 +3-HYDROXY-DOCOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ETCETERA-CARBOXYLATE SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ETCETERA-CARBOXYLATE InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ETCETERA-CARBOXYLATE InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOBUTYRATE SMILE CC(CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOBUTYRATE InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOBUTYRATE InChIKey DBXBTMSZEOQQDU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOBUTYRYL-COA SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOBUTYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOBUTYRYL-COA InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOVALERYL-COA SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOVALERYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXY-ISOVALERYL-COA InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +3-HYDROXY-L-KYNURENINE SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-L-KYNURENINE InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-L-KYNURENINE InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +3-HYDROXY-L-PROLINE SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-L-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +3-HYDROXY-L-PROLINE InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +3-HYDROXY-N-METHYL-S-COCLAURINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-N-METHYL-S-COCLAURINE InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-N-METHYL-S-COCLAURINE InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE SMILE C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE InChIKey ZRJHLGYVUCPZNH-MQWKRIRWSA-O Marvin 26.1 7 2026-09-18 +3-HYDROXY-PROPIONATE SMILE OCCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-PROPIONATE InChI InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXY-PROPIONATE InChIKey ALRHLSYJTWAHJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXY-PROPIONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXY-PROPIONYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXY-PROPIONYL-COA InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN SMILE O[C@H](CCC[*])CC([*])=O C6H10O2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXYADIPYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXYADIPYL-COA InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXYADIPYL-COA InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-18 +3-HYDROXYAMINOPHENOL SMILE ONc1cccc(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXYAMINOPHENOL InChI InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H C6H7NO2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXYAMINOPHENOL InChIKey NAKOPKHXTPVJIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-HYDROXYBENZOATE SMILE Oc1cccc(c1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYBENZOATE InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYBENZOATE InChIKey IJFXRHURBJZNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXYCYCLOHEXANONE SMILE OC1CCCC(=O)C1 C6H10O2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXYCYCLOHEXANONE InChI InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 +3-HYDROXYCYCLOHEXANONE InChIKey TWEVQGUWCLBRMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYL-PROPIONATE SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYL-PROPIONATE InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYL-PROPIONATE InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYLACETATE SMILE Oc1cccc(CC([O-])=O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYLACETATE InChI InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYLACETATE InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc(O)c1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-HYDROXYPHENYLACETYL-COA InChIKey WOPRCGRQVLJGCX-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +3-HYDROXYPIMELYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXYPIMELYL-COA InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-HYDROXYPIMELYL-COA InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-18 +3-HYDROXYPROPYL-GLUCOSINOLATE SMILE OCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYPROPYL-GLUCOSINOLATE InChI InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +3-HYDROXYPROPYL-GLUCOSINOLATE InChIKey WIGYSAIZPJAWDF-GLVDENFASA-M Marvin 26.1 7 2026-09-18 +3-HYDROXYQUININE SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 +3-HYDROXYQUININE InChI InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 +3-HYDROXYQUININE InChIKey BSRUJCFCZKMFMB-YGHPHNMRSA-O Marvin 26.1 7 2026-09-18 +3-Hydroxy-10-Methyldodecanoyl-ACPs SMILE CC[C@H](C)CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-10-Methylundecanoyl-ACPs SMILE CC(C)CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-Methyldodecanoyl-ACPs SMILE CC(C)CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-cis-retinal SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-cis-retinal InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ C20H28O2 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-cis-retinal InChIKey QPRQNCDEPWLQRO-SKVGZCNQSA-N Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-cis-retinol SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-cis-retinol InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-11-cis-retinol InChIKey OBODKGDXEIUEIH-SKVGZCNQSA-N Marvin 26.1 7 2026-09-18 +3-Hydroxy-12-Methyltetradecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-12-Methyltridecanoyl-ACPs SMILE CC(C)CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-13-Methyltetradecanoyl-ACPs SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-14-Methylhexadecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-14-Methylpentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-15-Methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-4-4-Dimethyl-Butanoyl-AprB SMILE CC(C)(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-6-Methylheptanoyl-ACPs SMILE CC(C)CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-6-Methyloctanoyl-ACPs SMILE CC[C@H](C)CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-7-Methyloctanoyl-ACPs SMILE CC(C)CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-8-Methyldecanoyl-ACPs SMILE CC[C@H](C)CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-8-Methylnonanoyl-ACPs SMILE CC(C)CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-9-Methyldecanoyl-ACPs SMILE CC(C)CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-Flavanones SMILE Oc1c([*])c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-L-aspartate SMILE [NH3+][C@@H](C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +3-Hydroxy-L-aspartate InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2?/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +3-Hydroxy-L-aspartate InChIKey YYLQUHNPNCGKJQ-PIKHSQJKSA-M Marvin 26.1 7 2026-09-18 +3-Hydroxy-Terminated-DNAs SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 +3-Hydroxy-octanoyl-ACPs SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxy-octanoyl-TYPE-I-FAS-ACPs SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxybutanoyl-CoAs SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-Hydroxybutanoyl-CoAs InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20?,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-Hydroxybutanoyl-CoAs InChIKey QHHKKMYHDBRONY-LRJFFYKASA-I Marvin 26.1 7 2026-09-18 +3-Hydroxyglutaryl-ACP-methyl-ester SMILE COC(=O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O12PS 0 Marvin 26.1 7 2026-09-18 +3-Hydroxypropanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO C17H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-INDOLEGLYOXAL SMILE O=CC(=O)c1c[nH]c2ccccc12 C10H7NO2 0 Marvin 26.1 7 2026-09-18 +3-INDOLEGLYOXAL InChI InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H C10H7NO2 0 Marvin 26.1 7 2026-09-18 +3-INDOLEGLYOXAL InChIKey KPDBTUMJILFRNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-INDOLYLGLYCOLALDEHYDE SMILE O[C@@H](C=O)c1c[nH]c2ccccc12 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +3-INDOLYLGLYCOLALDEHYDE InChI InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H/t10-/m0/s1 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +3-INDOLYLGLYCOLALDEHYDE InChIKey XKZDNWMDLGQXML-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +3-Isopropenyl-4H-hexano-lactones SMILE CC(=C)C1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 +3-Isopropenyl-4H-hexano-lactones InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-18 +3-Isopropenyl-4H-hexano-lactones InChIKey ZZVPZXLETLTSEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-Isopropenyl-6-oxoheptanoates SMILE CC(=C)C(CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 +3-Isopropenyl-6-oxoheptanoates InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +3-Isopropenyl-6-oxoheptanoates InChIKey NJOIWWRMLFSDTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-K-THR SMILE CC(=O)C([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +3-K-THR InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8) C4H7NO3 0 Marvin 26.1 7 2026-09-18 +3-K-THR InChIKey SAUCHDKDCUROAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-KETO-ADIPATE SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +3-KETO-ADIPATE InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +3-KETO-ADIPATE InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-KETO-ADIPYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-KETO-ADIPYL-COA InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-KETO-ADIPYL-COA InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +3-KETO-L-GULONATE SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +3-KETO-L-GULONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +3-KETO-L-GULONATE InChIKey WTAHRPBPWHCMHW-LWKDLAHASA-M Marvin 26.1 7 2026-09-18 +3-KETOACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C25H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +3-KETOBUTYRATE SMILE CC(=O)CC([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 +3-KETOBUTYRATE InChI InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 +3-KETOBUTYRATE InChIKey WDJHALXBUFZDSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-KETOLACTOSE SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-KETOLACTOSE InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-KETOLACTOSE InChIKey HKKHTABTHSUDBP-ILXILVFVSA-N Marvin 26.1 7 2026-09-18 +3-KETOTHREONATE SMILE OCC(=O)C(O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 +3-KETOTHREONATE InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +3-KETOTHREONATE InChIKey SCSGVVIUUUPOOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-Keto-leucrose SMILE OC[C@H]1O[C@H](O[C@@H]2COC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-Keto-leucrose InChI InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12?/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-Keto-leucrose InChIKey NSMYGWXJKSFLGW-GUQQXNEOSA-N Marvin 26.1 7 2026-09-18 +3-Ketoglutaryl-ACP-methyl-ester SMILE COC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H32N3O12PS 0 Marvin 26.1 7 2026-09-18 +3-Ketomaltose SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-Ketomaltose InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5-,7-,8-,9-,10-,11?,12-/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-Ketomaltose InChIKey HKKHTABTHSUDBP-BTPWMNQDSA-N Marvin 26.1 7 2026-09-18 +3-Ketopalatinose SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-Ketopalatinose InChI InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11+,12?/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 +3-Ketopalatinose InChIKey SODMWHMBALZNSK-WGCULBQYSA-N Marvin 26.1 7 2026-09-18 +3-Ketopimeloyl-ACP-methyl-esters SMILE COC(=O)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N3O12PS 0 Marvin 26.1 7 2026-09-18 +3-MAc-Heptadec-2-dienoyl-BryB-PKS SMILE COC(=O)C\C(C[C@H](O)\C=C\C(C)(C)C(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C\C(=O)OC)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H62N3O18PS 0 Marvin 26.1 7 2026-09-18 +3-MAc-Tri-OH-Nonenoyl-BryA-PKS SMILE COC(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O14PS 0 Marvin 26.1 7 2026-09-18 +3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 +3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 +3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-MERCAPTO-PYRUVATE SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-18 +3-MERCAPTO-PYRUVATE InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-18 +3-MERCAPTO-PYRUVATE InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN SMILE CC(C)CC(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-18 +3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN InChI InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 +3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN InChIKey VSDWHZGJGWMIRN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-METHYL-CROTONYL-COA SMILE CC(C)=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +3-METHYL-CROTONYL-COA InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +3-METHYL-CROTONYL-COA InChIKey BXIPALATIYNHJN-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +3-METHYLBENZOYL-COA SMILE Cc1cccc(c1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +3-METHYLBENZOYL-COA InChI InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +3-METHYLBENZOYL-COA InChIKey BNTJLEDGDXBMSM-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 +3-METHYLBENZYL-ALCOHOL SMILE Cc1cccc(CO)c1 C8H10O 0 Marvin 26.1 7 2026-09-18 +3-METHYLBENZYL-ALCOHOL InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +3-METHYLBENZYL-ALCOHOL InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-METHYLBENZYLSUCCINATE SMILE Cc1cccc(CC(CC([O-])=O)C([O-])=O)c1 C12H12O4 -2 Marvin 26.1 7 2026-09-18 +3-METHYLBENZYLSUCCINATE InChI InChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2 C12H12O4 -2 Marvin 26.1 7 2026-09-18 +3-METHYLBENZYLSUCCINATE InChIKey OHQFGTDAUDLCBG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-METHYLBENZYLSUCCINYL-COA SMILE Cc1cccc(CC(CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c1 C33H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 +3-METHYLBENZYLSUCCINYL-COA InChI InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/t20?,21-,25-,26-,27+,31-/m1/s1 C33H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 +3-METHYLBENZYLSUCCINYL-COA InChIKey OQNWWRUKIDSNIG-ANHZDMDASA-H Marvin 26.1 7 2026-09-18 +3-METHYLENEOXINDOLE SMILE [O-]C1=[NH+]c2ccccc2C1=C C9H7NO 0 Marvin 26.1 7 2026-09-18 +3-METHYLENEOXINDOLE InChI InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +3-METHYLENEOXINDOLE InChIKey IGXUUWYVUGBMFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-METHYLOXINDOLE SMILE CC1C([O-])=[NH+]c2ccccc12 C9H9NO 0 Marvin 26.1 7 2026-09-18 +3-METHYLOXINDOLE InChI InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) C9H9NO 0 Marvin 26.1 7 2026-09-18 +3-METHYLOXINDOLE InChIKey BBZCPUCZKLTAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-METHYLPHENYLITACONYL-COA SMILE Cc1cccc(\C=C(/CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c1 C33H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +3-METHYLPHENYLITACONYL-COA InChI InChI=1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/b20-12+/t21-,25-,26-,27+,31-/m1/s1 C33H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +3-METHYLPHENYLITACONYL-COA InChIKey NUYXAUMLJJDWJX-GUJMCAJJSA-H Marvin 26.1 7 2026-09-18 +3-METHYLSULFINYLPROPYL-GLUCOSINOLATE SMILE CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 +3-METHYLSULFINYLPROPYL-GLUCOSINOLATE InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 +3-METHYLSULFINYLPROPYL-GLUCOSINOLATE InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPANALDOXIME SMILE CSCCC\C=N\O C5H11NOS 0 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPANALDOXIME InChI InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C5H11NOS 0 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPANALDOXIME InChIKey DNYWTMVKWUGHCB-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE InChI InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE InChIKey OYTRJEKRRFSKHF-IIPHORNXSA-N Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYL-GLUCOSINOLATE SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYL-GLUCOSINOLATE InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYL-GLUCOSINOLATE InChIKey ZCZCVJVUJGULMO-IIPHORNXSA-M Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYLHYDROXAMIC-ACID SMILE CSCCCC([S-])=NO C5H10NOS2 -1 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYLHYDROXAMIC-ACID InChI InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 C5H10NOS2 -1 Marvin 26.1 7 2026-09-18 +3-METHYLTHIOPROPYLHYDROXAMIC-ACID InChIKey LQVOUPXXRIMQIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-METHYLXANTHINE SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +3-METHYLXANTHINE InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +3-METHYLXANTHINE InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-Me-2-OH-butanoyl-HctF-PCP1-Domain SMILE CC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate SMILE COc1cc(cc(C\C=C(/C)C[*])c1O)C([O-])=O C13H14O4 -1 Marvin 26.1 7 2026-09-18 +3-Methyl-2-hydroxybutanoyl-HctE-PCP1-Domain SMILE CC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Methyl-Adenines SMILE Cn1cnc(N)c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 +3-Methyl-Adenines InChI InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 +3-Methyl-Adenines InChIKey FSASIHFSFGAIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-Methyl-Saturated-Fatty-Acids SMILE CC(C[*])CC([O-])=O C5H8O2 -1 Marvin 26.1 7 2026-09-18 +3-Methyl-Saturated-Fatty-Acyl-CoA SMILE CC(C[*])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 +3-Monoacylglycerols SMILE OC[C@@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 +3-N-3-carboxypropyl-uridine47-tRNAPhe SMILE [NH3+][C@@H](CCN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O)C([O-])=O C13H17N3O14P2 -2 Marvin 26.1 7 2026-09-18 +3-NITROACRYLATE SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-18 +3-NITROACRYLATE InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-18 +3-NITROACRYLATE InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +3-NITROBENZALDEHYDE SMILE [O-][N+](=O)c1cccc(C=O)c1 C7H5NO3 0 Marvin 26.1 7 2026-09-18 +3-NITROBENZALDEHYDE InChI InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H C7H5NO3 0 Marvin 26.1 7 2026-09-18 +3-NITROBENZALDEHYDE InChIKey ZETIVVHRRQLWFW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-NITROBENZYL-ALCOHOL SMILE OCc1cccc(c1)[N+]([O-])=O C7H7NO3 0 Marvin 26.1 7 2026-09-18 +3-NITROBENZYL-ALCOHOL InChI InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 C7H7NO3 0 Marvin 26.1 7 2026-09-18 +3-NITROBENZYL-ALCOHOL InChIKey CWNPOQFCIIFQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-NITROTOLUENE SMILE Cc1cccc(c1)[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 +3-NITROTOLUENE InChI InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 +3-NITROTOLUENE InChIKey QZYHIOPPLUPUJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- SMILE OC[C@H]1O[C@@H](OC2(CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=[NH+]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C20H21N2O12 -3 Marvin 26.1 7 2026-09-18 +3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- InChI InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/p-3/t10-,11+,14+,15-,16+,18-,20?/m0/s1 C20H21N2O12 -3 Marvin 26.1 7 2026-09-18 +3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- InChIKey ANAVISFXAGVRIA-VSHICFTDSA-K Marvin 26.1 7 2026-09-18 +3-O-L-ALANYL-1-O-PHOSPHATIDYLGLYCEROL SMILE C[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H18NO11P 0 Marvin 26.1 7 2026-09-18 +3-O-acetyl-Rhamnogalacturns SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](OC(C)=O)[C@H]3O)C([O-])=O)[C@H](OC(C)=O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C28H38O23 -2 Marvin 26.1 7 2026-09-18 +3-OCTAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C47H69O3 -1 Marvin 26.1 7 2026-09-18 +3-OCTAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C47H69O3 -1 Marvin 26.1 7 2026-09-18 +3-OCTAPRENYL-4-HYDROXYBENZOATE InChIKey UTIBHEBNILDQKX-LQOKPSQISA-M Marvin 26.1 7 2026-09-18 +3-OH-3-Me-2-hydroxybutanoyl-HctE-PCP1-Domain SMILE CC(C)(O)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O11PS 0 Marvin 26.1 7 2026-09-18 +3-OH-3-Me-2-hydroxybutanoyl-HctF-PCP1-Domain SMILE CC(C)(O)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O11PS 0 Marvin 26.1 7 2026-09-18 +3-OH-Anthocyanidins SMILE [O-]c1cc2c([*])c([*])c([*])c([*])c2[o+]c1-c1c([*])c([*])c([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 +3-OH-BENZALDEHYDE SMILE Oc1cccc(C=O)c1 C7H6O2 0 Marvin 26.1 7 2026-09-18 +3-OH-BENZALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-18 +3-OH-BENZALDEHYDE InChIKey IAVREABSGIHHMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-OH-BENZYL-ALCOHOL SMILE OCc1cccc(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-18 +3-OH-BENZYL-ALCOHOL InChI InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-18 +3-OH-BENZYL-ALCOHOL InChIKey OKVJCVWFVRATSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3-OH-Meromycolyl-ACP-24-to-45 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCC[*] C38H71N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-OH-Meromycolyl-ACP-46-and-up SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C60H115N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-OXO-5-BETA-CHOLANATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-18 +3-OXO-5-BETA-CHOLANATE InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-18 +3-OXO-5-BETA-CHOLANATE InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-M Marvin 26.1 7 2026-09-18 +3-OXO-6-ACETAMIDOHEXANOATE SMILE CC([O-])=NCCCC(=O)CC([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +3-OXO-6-ACETAMIDOHEXANOATE InChI InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 +3-OXO-6-ACETAMIDOHEXANOATE InChIKey GICCYAKQXAHHKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-OXO-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-CHOLYL-COA InChI InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-CHOLYL-COA InChIKey DABYNUYNLLSQQV-QROUSYAVSA-I Marvin 26.1 7 2026-09-18 +3-OXO-DELTA4-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DELTA4-CHOLYL-COA InChI InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DELTA4-CHOLYL-COA InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-I Marvin 26.1 7 2026-09-18 +3-OXO-DELTA4-DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DELTA4-DEOXYCHOLYL-COA InChI InChI=1S/C45H70N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DELTA4-DEOXYCHOLYL-COA InChIKey YHNAADKYQGFQKO-UCJRQDITSA-I Marvin 26.1 7 2026-09-18 +3-OXO-DELTA46-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DELTA46-CHOLYL-COA InChI InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DELTA46-CHOLYL-COA InChIKey XXRCPHNWDYEHBJ-UCJRQDITSA-I Marvin 26.1 7 2026-09-18 +3-OXO-DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DEOXYCHOLYL-COA InChI InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +3-OXO-DEOXYCHOLYL-COA InChIKey DUXMITADCRRTKI-REQADMJUSA-I Marvin 26.1 7 2026-09-18 +3-OXO-EICOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-OXOADIPATE-ENOL-LACTONE SMILE [O-]C(=O)CC1=CCC(=O)O1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +3-OXOADIPATE-ENOL-LACTONE InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +3-OXOADIPATE-ENOL-LACTONE InChIKey ZPEHSARSWGDCEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-OXODODECANOATE SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-18 +3-OXODODECANOATE InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-18 +3-OXODODECANOATE InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-OXOGLYCYRRHETINATE SMILE CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 +3-OXOGLYCYRRHETINATE InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,23?,26-,27+,28+,29-,30-/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 +3-OXOGLYCYRRHETINATE InChIKey QGWDYPREORDRIT-RJHNPDHISA-M Marvin 26.1 7 2026-09-18 +3-OXOPALMITOYL-COA SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-OXOPALMITOYL-COA InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-OXOPALMITOYL-COA InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +3-OXOPIMELOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-OXOPIMELOYL-COA InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +3-OXOPIMELOYL-COA InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +3-OXOPRISTANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-OXOPRISTANOYL-COA InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-OXOPRISTANOYL-COA InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-18 +3-Oxo-5-Alpha-Steroids SMILE CC12CCC3C(CC[C@H]4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +3-Oxo-5-Beta-Steroids SMILE CC12CCC3C(CC[C@@H]4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +3-Oxo-Acyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Oxo-Delta-1-Steroids SMILE CC12CCC3C(CCC4CC(=O)C=CC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 +3-Oxo-Delta-4-Steroids SMILE CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 +3-Oxo-cis-D7-tetraecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Oxo-octanoyl-ACPs SMILE CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Oxo-octanoyl-TYPE-I-FAS-ACPs SMILE CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-Oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 +3-Oxosteroids SMILE CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +3-Oxosteroyl-CoA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-Oxosteroyl-CoA InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,28?,29?,30?,31?,32-,36-,37-,38+,42-,44?,45?/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3-Oxosteroyl-CoA InChIKey URZYEVFFDFMJGU-NQLYPUFXSA-I Marvin 26.1 7 2026-09-18 +3-P-HYDROXYPYRUVATE SMILE [O-]C(=O)C(=O)COP([O-])([O-])=O C3H2O7P -3 Marvin 26.1 7 2026-09-18 +3-P-HYDROXYPYRUVATE InChI InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C3H2O7P -3 Marvin 26.1 7 2026-09-18 +3-P-HYDROXYPYRUVATE InChIKey LFLUCDOSQPJJBE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +3-P-SERINE SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +3-P-SERINE InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +3-P-SERINE InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +3-PHENYLPROPIONATE SMILE [O-]C(=O)CCc1ccccc1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 +3-PHENYLPROPIONATE InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 +3-PHENYLPROPIONATE InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C14H26N2O11P 1 Marvin 26.1 7 2026-09-18 +3-PHOSPHOGLUCARATE SMILE OC(C(O)C([O-])=O)C(OP([O-])([O-])=O)C(O)C([O-])=O C6H7O11P -4 Marvin 26.1 7 2026-09-18 +3-PHOSPHOGLUCARATE InChI InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16)/p-4 C6H7O11P -4 Marvin 26.1 7 2026-09-18 +3-PHOSPHOGLUCARATE InChIKey FJYQVOPLAANXAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +3-PYRIDINESULFONIC-ACID SMILE [O-]S(=O)(=O)c1cccnc1 C5H4NO3S -1 Marvin 26.1 7 2026-09-18 +3-PYRIDINESULFONIC-ACID InChI InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/p-1 C5H4NO3S -1 Marvin 26.1 7 2026-09-18 +3-PYRIDINESULFONIC-ACID InChIKey DVECLMOWYVDJRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-PYRIDYLACETIC-ACID SMILE [O-]C(=O)Cc1cccnc1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +3-PYRIDYLACETIC-ACID InChI InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +3-PYRIDYLACETIC-ACID InChIKey WGNUNYPERJMVRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-Phosphomonucleotides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +3-Phosphopolynucleotides SMILE [O-]P([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C15H18O19P4 -5 Marvin 26.1 7 2026-09-18 +3-Polyrenyl-benzene-1-2-diols SMILE C\C(C[*])=C/Cc1cccc(O)c1O C11H13O2 0 Marvin 26.1 7 2026-09-18 +3-Prime-Nucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 +3-Prime-Phosphate-Terminated-DNAs SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 +3-Prime-Phosphate-Terminated-RNA-DNAs SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*].[O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C30H43O38P7 -8 Marvin 26.1 7 2026-09-18 +3-Prime-Phosphate-Terminated-RNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +3-Prime-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 +3-SULFINOALANINE SMILE [NH3+][C@@H](CS([O-])=O)C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-18 +3-SULFINOALANINE InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4S -1 Marvin 26.1 7 2026-09-18 +3-SULFINOALANINE InChIKey ADVPTQAUNPRNPO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +3-SULFINYL-PYRUVATE SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-18 +3-SULFINYL-PYRUVATE InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-18 +3-SULFINYL-PYRUVATE InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +3-SULFOCATECHOL SMILE Oc1cccc(c1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-18 +3-SULFOCATECHOL InChI InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-18 +3-SULFOCATECHOL InChIKey VZYDKJOUEPFKMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-URACIL-1-YL-L-SERINE SMILE [NH3+][C@@H](CN1C=CC([O-])=NC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +3-URACIL-1-YL-L-SERINE InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +3-URACIL-1-YL-L-SERINE InChIKey FACUYWPMDKTVFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +3-UREIDO-ISOBUTYRATE SMILE C[C@H](CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +3-UREIDO-ISOBUTYRATE InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +3-UREIDO-ISOBUTYRATE InChIKey PHENTZNALBMCQD-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +3-UREIDO-PROPIONATE SMILE [O-]C(=O)CCNC([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +3-UREIDO-PROPIONATE InChI InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +3-UREIDO-PROPIONATE InChIKey JSJWCHRYRHKBBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +3-alpha-Hydroxysteroids SMILE CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 +3-beta-Hydroxysteroids SMILE CC12CCC3C(CCC4C[C@@H](O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 +3-carboxy-3-dimethylammonio-propyl-L-his SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH2+][*])C([*])=O)c[nH]1)C([O-])=O C12H19N4O3 1 Marvin 26.1 7 2026-09-18 +3-deoxy-3-formamido-D-fucopyranose SMILE C[C@H]1OC(O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +3-deoxy-3-formamido-D-fucopyranose InChI InChI=1S/C7H13NO5/c1-3-5(10)4(8-2-9)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4+,5+,6-,7?/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +3-deoxy-3-formamido-D-fucopyranose InChIKey IYLDBIOFUCNULX-TVPFVARWSA-M Marvin 26.1 7 2026-09-18 +3-heptyl-24-dihydroxy-6-methylbenzoyl-pks SMILE CCCCCCCc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H44N3O11PS 0 Marvin 26.1 7 2026-09-18 +3-hydroxy-cis-D7-tetraecenoyl-ACPs SMILE CCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-hydroxy-cis-D9-hexaecenoyl-ACPs SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-hydroxy-gammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-hydroxy-pentanoyl-SpnA SMILE CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-hydroxypimeloyl-ACP-methyl-esters SMILE COC(=O)CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O12PS 0 Marvin 26.1 7 2026-09-18 +3-hydroxyquinaldyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1nc2ccccc2cc1O C24H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +3-methylcrotonoyl-CoA-carboxylase-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +3-methylorsellinoyl-PKS SMILE Cc1cc(O)c(C)c(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H34N3O11PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-C78-alpha-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC C78H149O2 0 Marvin 26.1 7 2026-09-18 +3-oxo-C85-cis-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC C85H165O3 0 Marvin 26.1 7 2026-09-18 +3-oxo-C86-cis-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC C86H165O3 0 Marvin 26.1 7 2026-09-18 +3-oxo-C86-trans-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC C86H167O3 0 Marvin 26.1 7 2026-09-18 +3-oxo-C87-trans-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC C86H165O3 0 Marvin 26.1 7 2026-09-18 +3-oxo-D-glucose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +3-oxo-D-glucose-6-phosphate InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 +3-oxo-D-glucose-6-phosphate InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-18 +3-oxo-D5-steroids SMILE CC12CCC3C(CC=C4CC(=O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 +3-oxo-arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cis-D7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cis-D9-hexadecenoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cis-dodec-5-enoyl-ACPs SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cis-myristol-7-eoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cis-palm-9-eoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-decanoyl-ACPs SMILE CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-decanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-dihomogammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-docosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-dodecanoyl-ACPs SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-dodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-hexanoyl-ACPs SMILE CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-hexanoyl-TYPE-I-FAS-ACPs SMILE CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-icosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-myristoyl-ACPs SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-myristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-octadecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-palmitoyl-ACPs SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-palmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-petroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxo-stearoyl-ACPs SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxoacyl-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +3-oxopimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O C21H33N3O12PS -1 Marvin 26.1 7 2026-09-18 +3-phosphooligo-deoxyribonucleotides SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 +3-phosphooligonucleotides SMILE [O-]P([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H6O9P2 -3 Marvin 26.1 7 2026-09-18 +3-phosphooligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +3-terminal-unsaturated-sugars SMILE O[C@@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])\C=C\C=O C10H14O11P2 -2 Marvin 26.1 7 2026-09-18 +3-vinyl-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C=C):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H28MgN4O3 -1 Marvin 26.1 7 2026-09-18 +33457-PENTAHYDROXY-8-METHOXYFLAVON SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +33457-PENTAHYDROXY-8-METHOXYFLAVON InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +33457-PENTAHYDROXY-8-METHOXYFLAVON InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +334578-HEXAHYDROXYFLAVONE SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +334578-HEXAHYDROXYFLAVONE InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +334578-HEXAHYDROXYFLAVONE InChIKey YRRAGUMVDQQZIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-18 +34-DIHYDROXY-910-SECOANDROSTA-13510 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLACETALDEHYDE SMILE Oc1ccc(CC=O)cc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLACETALDEHYDE InChI InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 C8H8O3 0 Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLACETALDEHYDE InChIKey IADQVXRMSNIUEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)c(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLACETYL-COA InChIKey BWFUCVJSCADRJW-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLPYRUVATE SMILE Oc1ccc(CC(=O)C([O-])=O)cc1O C9H7O5 -1 Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 C9H7O5 -1 Marvin 26.1 7 2026-09-18 +34-DIHYDROXYPHENYLPYRUVATE InChIKey LQQFFJFGLSKYIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +34-DIMETHYLBENZYL-ALCOHOL SMILE Cc1ccc(CO)cc1C C9H12O 0 Marvin 26.1 7 2026-09-18 +34-DIMETHYLBENZYL-ALCOHOL InChI InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +34-DIMETHYLBENZYL-ALCOHOL InChIKey OKGZCXPDJKKZAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +34-Didehydropyranosides SMILE OCC1OC(O[*])C(O)C([O-])=C1O C6H8O6 -1 Marvin 26.1 7 2026-09-18 +34-Dihydroxy-5-Polyprenylbenzoates SMILE C\C(C[*])=C/Cc1cc(cc(O)c1O)C([O-])=O C12H12O4 -1 Marvin 26.1 7 2026-09-18 +345-TRIHYDROXY-367-TRIMETHOXYFLAVO SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(O)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +345-TRIHYDROXY-367-TRIMETHOXYFLAVO InChI InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +345-TRIHYDROXY-367-TRIMETHOXYFLAVO InChIKey BYWLLSQTJBXAPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +345-TRIHYDROXY-37-DIMETHOXYFLAVONE SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(O)c(O)c1 C17H14O7 0 Marvin 26.1 7 2026-09-18 +345-TRIHYDROXY-37-DIMETHOXYFLAVONE InChI InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 +345-TRIHYDROXY-37-DIMETHOXYFLAVONE InChIKey LUJAXSNNYBCFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3457-TETRAHYDROXY-3-METHOXYFLAVONE SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +3457-TETRAHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +3457-TETRAHYDROXY-3-METHOXYFLAVONE InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +35-DIBROMO-4-HYDROXY-BENZOATE SMILE Oc1c(Br)cc(cc1Br)C([O-])=O C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 +35-DIBROMO-4-HYDROXY-BENZOATE InChI InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1 C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 +35-DIBROMO-4-HYDROXY-BENZOATE InChIKey PHWAJJWKNLWZGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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Cc1c(O)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +36-DICHLOROCATECHOL SMILE Oc1c(O)c(Cl)ccc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +36-DICHLOROCATECHOL InChI InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 +36-DICHLOROCATECHOL InChIKey OLCABUKQCUOXNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +36-LACTONE-OF-3-HYDROXYADINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1CCC(=O)O1 C27H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +36-LACTONE-OF-3-HYDROXYADINYL-COA InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1 C27H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +36-LACTONE-OF-3-HYDROXYADINYL-COA InChIKey NTLIHRNVJLBCQK-FOLKQPSDSA-I Marvin 26.1 7 2026-09-18 +36-isoLD1 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39 -2 Marvin 26.1 7 2026-09-18 +37-DIMETHYLOCTA-16-DIEN-3-OL SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 +37-DIMETHYLOCTA-16-DIEN-3-OL InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +37-DIMETHYLOCTA-16-DIEN-3-OL InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3FE-4S SMILE S.S.S.S.[Fe].[Fe].[Fe] Fe3S4 0 Marvin 26.1 7 2026-09-18 +3FE-4S InChI InChI=1S/3Fe.4H2S/h;;;4*1H2 Fe3S4 0 Marvin 26.1 7 2026-09-18 +3FE-4S InChIKey MNFYZZGUEKUSMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H61O8 0 Marvin 26.1 7 2026-09-18 +3GlcGlc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H71O13 0 Marvin 26.1 7 2026-09-18 +3H1INDANONE SMILE OC1CC(=O)c2ccccc12 C9H8O2 0 Marvin 26.1 7 2026-09-18 +3H1INDANONE InChI InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 +3H1INDANONE InChIKey UOBZGMJWBBQSLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +3O-4-dimethyl-5-OH-L-tyr-SfmC SMILE COc1c(C)cc(C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)cc1O C25H40N4O11PS 1 Marvin 26.1 7 2026-09-18 +3OH-4P-OH-ALPHA-KETOBUTYRATE SMILE O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-18 +3OH-4P-OH-ALPHA-KETOBUTYRATE InChI InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C4H4O8P -3 Marvin 26.1 7 2026-09-18 +3OH-4P-OH-ALPHA-KETOBUTYRATE InChIKey MZJFVXDTNBHTKZ-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +3Prime-OH-Terminated-RNAs SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +3Prime-OH-Terminated-sRNAs SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +3R-11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 +3R-11Z-3-hydroxy-icos-11-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-3-HYDROXYOCTANOYL-ACP SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-3-hydroxy13-methyltetradecanoyl-ACPs SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-5Z-3-hydroxy-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-7Z-3-hydroxy-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-9Z-3-hydroxy-octadec-9-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-All-trans-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 +3R-Hydroxyacyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-Hydroxydodecanoyl-ACP SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-Hydroxytetradecanolyl-ACP SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +3R-Isocyanyl-Fatty-Acyl-Adenylate SMILE Nc1[nH]c[nH]c2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[C@@H]([*])[N+]#[C-])[C@@H](O)[C@H]1O C14H17N6O8P -1 Marvin 26.1 7 2026-09-18 +3R-all-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 +3R-hydroxy-Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCC([O-])=O C21H35N3O12PS -1 Marvin 26.1 7 2026-09-18 +3R-hydroxy-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C18H31N3O10PS 0 Marvin 26.1 7 2026-09-18 +3S-11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 +3S-11-cis-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 +3S-CITRYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 +3S-CITRYL-COA InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27+/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 +3S-CITRYL-COA InChIKey IHVFHZGGMJDGGZ-VPXVXCNZSA-G Marvin 26.1 7 2026-09-18 +3S-Hydroxy-2-methylacyl-CoA SMILE CC([C@@H](O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3S -3 Marvin 26.1 7 2026-09-18 +3S-S-3-hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 +3S-all-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 +3Z-PHYCOCYANOBILIN SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C/C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +3Z-PHYCOCYANOBILIN InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +3Z-PHYCOCYANOBILIN InChIKey INPDFIMLLXXDOQ-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 +3Z-PHYCOERYTHROBILIN SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +3Z-PHYCOERYTHROBILIN InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +3Z-PHYCOERYTHROBILIN InChIKey IGJXAXFFKKRFKU-ISRBKNAYSA-K Marvin 26.1 7 2026-09-18 +3Z-PHYTOCHROMOBILIN SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +3Z-PHYTOCHROMOBILIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +3Z-PHYTOCHROMOBILIN InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 +3Z-dodec-3-enoyl-ACPs SMILE CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 +3alpha-hydroxysteroyl-CoA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CCC12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3alpha-hydroxysteroyl-CoA InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,27-,28?,29?,30?,31?,32-,36-,37-,38+,42-,44?,45?/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +3alpha-hydroxysteroyl-CoA InChIKey MHVCMYOMCROIEL-UYHMZKSOSA-I Marvin 26.1 7 2026-09-18 +3b-hydroxy-D5-steroids SMILE CC12CCC3C(CC=C4C[C@@H](O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +3beta-OH-44-dimethyl-sterols SMILE CC12CCC3C(CCC4C(C)(C)[C@@H](O)CCC34C)C1CCC2[*] C21H35O 0 Marvin 26.1 7 2026-09-18 +3beta-OH-4a-carboxy-4b-methyl-sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@@]4(C)C([O-])=O)C1CCC2[*] C21H32O3 -1 Marvin 26.1 7 2026-09-18 +3beta-OH-4b-carboxy-4a-methyl-sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C([O-])=O)C1CCC2[*] C21H32O3 -1 Marvin 26.1 7 2026-09-18 +3beta-OH-4bM-O-4aM-Sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C=O)C1CCC2[*] C21H33O2 0 Marvin 26.1 7 2026-09-18 +3beta-OH-4bMOH-4aM-Sterols SMILE CC12CCC3C(CCC4[C@@](C)(CO)[C@@H](O)CCC34C)C1CCC2[*] C21H35O2 0 Marvin 26.1 7 2026-09-18 +3beta-hydroxy-4alpha-carboxy-sterols SMILE CC12CCC3C(CCC4[C@@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3 -1 Marvin 26.1 7 2026-09-18 +3beta-hydroxy-4beta-carboxy-sterols SMILE CC12CCC3C(CCC4[C@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3 -1 Marvin 26.1 7 2026-09-18 +3prime-Hydroxy-Flavones SMILE Oc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C15HO3 0 Marvin 26.1 7 2026-09-18 +4--FLUOROGLUTAMATE SMILE [NH3+]C(CC(F)C([O-])=O)C([O-])=O C5H7FNO4 -1 Marvin 26.1 7 2026-09-18 +4--FLUOROGLUTAMATE InChI InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/p-1 C5H7FNO4 -1 Marvin 26.1 7 2026-09-18 +4--FLUOROGLUTAMATE InChIKey JPSHPWJJSVEEAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-2prime-dihydroxyisoflavans SMILE OC1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 +4-3-PYRIDYL-BUTANOATE SMILE [O-]C(=O)CCCc1cccnc1 C9H10NO2 -1 Marvin 26.1 7 2026-09-18 +4-3-PYRIDYL-BUTANOATE InChI InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1 C9H10NO2 -1 Marvin 26.1 7 2026-09-18 +4-3-PYRIDYL-BUTANOATE InChIKey MFYZACBRKCFXDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-ACETAMIDOBUTANOYL SMILE CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +4-ACETAMIDOBUTANOYL InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +4-ACETAMIDOBUTANOYL InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +4-ALPHA-METHYL-5-ALPHA SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +4-ALPHA-METHYL-5-ALPHA InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +4-ALPHA-METHYL-5-ALPHA InChIKey LMYZQUNLYGJIHI-SPONXPENSA-N Marvin 26.1 7 2026-09-18 +4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON InChIKey OWKGVPXWOHLTSL-LIUJFMQASA-N Marvin 26.1 7 2026-09-18 +4-AMINO-4-DEOXY-L-ARABINOSE SMILE [NH3+][C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H12NO4 1 Marvin 26.1 7 2026-09-18 +4-AMINO-4-DEOXY-L-ARABINOSE InChI InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5-/m0/s1 C5H12NO4 1 Marvin 26.1 7 2026-09-18 +4-AMINO-4-DEOXY-L-ARABINOSE InChIKey OEVMNXDFKAZCIM-KLVWXMOXSA-O Marvin 26.1 7 2026-09-18 +4-AMINO-4-DEOXY-THF SMILE NC1=C2N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CN=C2NC(=[NH2+])N1 C19H23N8O5 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +4-AMINOBUTANOYL-COA InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 +4-Acetyl-2-keto-compounds SMILE CC(=O)C[C@H]([*])C(C)=O C6H9O2 0 Marvin 26.1 7 2026-09-18 +4-Amino-3-Hydroxydodecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H50N4O10PS 1 Marvin 26.1 7 2026-09-18 +4-Amino-butanoyl-BtrI-Acps SMILE [NH3+]CCCC(=O)S[*] C4H9NOS 1 Marvin 26.1 7 2026-09-18 +4-CARBOXYBENZALDEHYDE SMILE [O-]C(=O)c1ccc(C=O)cc1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 +4-CARBOXYBENZALDEHYDE InChI InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 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InChIKey IVYMIRMKXZAHRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-CHLORORESORCINOL SMILE Oc1ccc(Cl)c(O)c1 C6H5ClO2 0 Marvin 26.1 7 2026-09-18 +4-CHLORORESORCINOL InChI InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H C6H5ClO2 0 Marvin 26.1 7 2026-09-18 +4-CHLORORESORCINOL InChIKey JQVAPEJNIZULEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-COUMAROYLQUINATE SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H17O8 -1 Marvin 26.1 7 2026-09-18 +4-COUMAROYLQUINATE InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C16H17O8 -1 Marvin 26.1 7 2026-09-18 +4-COUMAROYLQUINATE InChIKey BMRSEYFENKXDIS-OTCYKTEZSA-M Marvin 26.1 7 2026-09-18 +4-CYTIDINE-5-DIPHOSPHO-2-C SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +4-CYTIDINE-5-DIPHOSPHO-2-C InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +4-CYTIDINE-5-DIPHOSPHO-2-C InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-18 +4-Chloro-3-methylbut-2-enoyl-CurA-ACPI-Domain SMILE C\C(CCl)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H31ClN3O9PS 0 Marvin 26.1 7 2026-09-18 +4-Chloro-3-methylpent-2-enedioyl-CurA-ACPI-Domain SMILE C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(Cl)C([O-])=O C20H30ClN3O11PS -1 Marvin 26.1 7 2026-09-18 +4-Chloro-HMG-CurA-ACPI-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(Cl)C([O-])=O C20H32ClN3O12PS -1 Marvin 26.1 7 2026-09-18 +4-Cl-L-Threonyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@H](O)CCl C18H32ClN4O10PS 0 Marvin 26.1 7 2026-09-18 +4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S InChIKey BUJZTFINDCQRGP-ZTVLJYEESA-K Marvin 26.1 7 2026-09-18 +4-DIMETHYLAMINOPHENYLAZOBENZENE SMILE CN(C)c1ccc(cc1)\N=N\c1ccccc1 C14H15N3 0 Marvin 26.1 7 2026-09-18 +4-DIMETHYLAMINOPHENYLAZOBENZENE InChI InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+ C14H15N3 0 Marvin 26.1 7 2026-09-18 +4-DIMETHYLAMINOPHENYLAZOBENZENE InChIKey JCYPECIVGRXBMO-FOCLMDBBSA-N Marvin 26.1 7 2026-09-18 +4-DIMETHYLAMINOPHENYLAZOXYBENZENE SMILE CN(C)c1ccc(cc1)\N=[N+](/[O-])c1ccccc1 C14H15N3O 0 Marvin 26.1 7 2026-09-18 +4-DIMETHYLAMINOPHENYLAZOXYBENZENE InChI InChI=1S/C14H15N3O/c1-16(2)13-10-8-12(9-11-13)15-17(18)14-6-4-3-5-7-14/h3-11H,1-2H3/b17-15- C14H15N3O 0 Marvin 26.1 7 2026-09-18 +4-DIMETHYLAMINOPHENYLAZOXYBENZENE InChIKey AVLLFBZLCFQWSX-ICFOKQHNSA-N Marvin 26.1 7 2026-09-18 +4-Dehydro-Cellulose SMILE OC[C@H]1OC([*])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C24H39O20 0 Marvin 26.1 7 2026-09-18 +4-ETHYLBENZYL-ALCOHOL SMILE CCc1ccc(CO)cc1 C9H12O 0 Marvin 26.1 7 2026-09-18 +4-ETHYLBENZYL-ALCOHOL InChI InChI=1S/C9H12O/c1-2-8-3-5-9(7-10)6-4-8/h3-6,10H,2,7H2,1H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +4-ETHYLBENZYL-ALCOHOL InChIKey YSLBFFIVJGJBSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-FLUOROBENZOATE SMILE [O-]C(=O)c1ccc(F)cc1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +4-FLUOROBENZOATE InChI InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 +4-FLUOROBENZOATE InChIKey BBYDXOIZLAWGSL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-FUMARYL-ACETOACETATE SMILE [O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +4-FUMARYL-ACETOACETATE InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +4-FUMARYL-ACETOACETATE InChIKey GACSIVHAIFQKTC-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +4-GUANIDO-BUTYRAMIDE SMILE NC(=[NH2+])NCCCC(O)=N C5H13N4O 1 Marvin 26.1 7 2026-09-18 +4-GUANIDO-BUTYRAMIDE InChI InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1 C5H13N4O 1 Marvin 26.1 7 2026-09-18 +4-GUANIDO-BUTYRAMIDE InChIKey YHVFECVVGNXFKO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +4-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +4-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +4-HDoHE InChIKey IFRKCNPQVIJFAQ-PQVBWYSWSA-M Marvin 26.1 7 2026-09-18 +4-HMA-AcmD-Proteins SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PS 0 Marvin 26.1 7 2026-09-18 +4-HMA-SibE-Proteins SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PS 0 Marvin 26.1 7 2026-09-18 +4-HYDROPEROXYOCTADECA-T-2-NONENAL SMILE CCCCCC(OO)\C=C\C=O C9H16O3 0 Marvin 26.1 7 2026-09-18 +4-HYDROPEROXYOCTADECA-T-2-NONENAL InChI InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ C9H16O3 0 Marvin 26.1 7 2026-09-18 +4-HYDROPEROXYOCTADECA-T-2-NONENAL InChIKey TVNYLRYVAZWBEH-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXY-2-BUTYNAL SMILE OCC#CC=O C4H4O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXY-2-BUTYNAL InChI InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 C4H4O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXY-2-BUTYNAL InChIKey QAPQYLWHUDXNHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXY-2-KETOVALERATE SMILE C[C@H](O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXY-2-KETOVALERATE InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXY-2-KETOVALERATE InChIKey HFKQINMYQUXOCH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3cccc(O)c23)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1 C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey CSMYCLLHRFFFLG-WVGMDVCISA-M Marvin 26.1 7 2026-09-18 +4-HYDROXY-BENZYL-ALCOHOL SMILE OCc1ccc(O)cc1 C7H8O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXY-BENZYL-ALCOHOL InChI InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXY-BENZYL-ALCOHOL InChIKey BVJSUAQZOZWCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXY-BUTYRATE SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXY-BUTYRATE InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-HYDROXY-BUTYRYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCO C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +4-HYDROXY-BUTYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +4-HYDROXY-BUTYRYL-COA InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +4-HYDROXY-L-PROLINE SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +4-HYDROXY-L-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +4-HYDROXY-L-PROLINE InChIKey PMMYEEVYMWASQN-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXYAMINOQUINOLINE-N-OXIDE SMILE ONc1cc[n+]([O-])c2ccccc12 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXYAMINOQUINOLINE-N-OXIDE InChI InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXYAMINOQUINOLINE-N-OXIDE InChIKey XGXCMUKDRZHNCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXYBENZALDEHYDE SMILE Oc1ccc(C=O)cc1 C7H6O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXYBENZALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-18 +4-HYDROXYBENZALDEHYDE InChIKey RGHHSNMVTDWUBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXYCYCLOHEXANECARBOXYLATE SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYCYCLOHEXANECARBOXYLATE InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYCYCLOHEXANECARBOXYLATE InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-18 +4-HYDROXYMANDELATE SMILE OC(C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYMANDELATE InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYMANDELATE InChIKey YHXHKYRQLYQUIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-HYDROXYMETHYLPHENYLHYDRAZINE SMILE NNc1ccc(CO)cc1 C7H10N2O 0 Marvin 26.1 7 2026-09-18 +4-HYDROXYMETHYLPHENYLHYDRAZINE InChI InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2 C7H10N2O 0 Marvin 26.1 7 2026-09-18 +4-HYDROXYMETHYLPHENYLHYDRAZINE InChIKey BBJOGQWGYPHPCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-HYDROXYMUCONIC-SEMIALDEHYDE SMILE O\C(\C=C\C([O-])=O)=C/C=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYMUCONIC-SEMIALDEHYDE InChI InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYMUCONIC-SEMIALDEHYDE InChIKey NJOJKLHNRGFVOS-WFTYEQLWSA-M Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLACETATE SMILE Oc1ccc(CC([O-])=O)cc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLACETATE InChI InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLACETATE InChIKey XQXPVVBIMDBYFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLACETYL-COA InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLLACTATE SMILE OC(Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLLACTATE InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +4-HYDROXYPHENYLLACTATE InChIKey JVGVDSSUAVXRDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-Hydroxy-3-polyprenylbenzoates SMILE C\C(C[*])=C/Cc1cc(ccc1O)C([O-])=O C12H12O3 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxy-Steroids SMILE CC12CCCC1C1CCC3C(O)CCCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-18 +4-Hydroxy-Steroids InChI InChI=1S/C19H32O/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-17,20H,3-12H2,1-2H3 C19H32O 0 Marvin 26.1 7 2026-09-18 +4-Hydroxy-Steroids InChIKey HEGJUOCNFOFQSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-Hydroxybenzoyl-pks15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-Hydroxyflavanones SMILE Oc1c([*])c([*])c(C2Oc3cc([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C15H4O3 0 Marvin 26.1 7 2026-09-18 +4-Hydroxyisoflavones SMILE Oc1ccc(cc1)C1=COc2ccccc2C1=O C15H10O3 0 Marvin 26.1 7 2026-09-18 +4-Hydroxyisoflavones InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)13-9-18-14-4-2-1-3-12(14)15(13)17/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-18 +4-Hydroxyisoflavones InChIKey BJDQPQWMJZEAPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-20-1-Ceramides SMILE CCCCCCCCC\C=C/CCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C38H72NO4 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-20-1-Ceramides InChI InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,24,26,35-36,38,40-41,43H,3-17,20-23,25,27-34H2,1-2H3,(H,39,42)/p-1/b19-18-,26-24?/t35-,36+,38-/m0/s1 C38H72NO4 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-20-1-Ceramides InChIKey AQLOWDPGXBUYOU-WXBWHESOSA-M Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-22-0-Ceramides SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C40H78NO4 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-22-0-Ceramides InChI InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/p-1/t37-,38+,40-/m0/s1 C40H78NO4 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-22-0-Ceramides InChIKey NKJMWDBSQFISEX-HIERITDVSA-M Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-26-0-Ceramides SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C44H86NO4 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-26-0-Ceramides InChI InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/p-1/t41-,42+,44-/m0/s1 C44H86NO4 -1 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8-enine-26-0-Ceramides InChIKey BNTSRXHBAPIDEL-KZRDWULCSA-M Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8E-enine-ceramides SMILE CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4 0 Marvin 26.1 7 2026-09-18 +4-Hydroxysphing-8Z-enine-ceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)CCC\C=C/CCCCCCCCC[*] C19H35NO4 0 Marvin 26.1 7 2026-09-18 +4-IMIDAZOLEACETATE SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 +4-IMIDAZOLEACETATE InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 +4-IMIDAZOLEACETATE InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-IMIDAZOLONE-5-PROPIONATE SMILE [O-]C(=O)CCC1[NH+]=CN=C1[O-] C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +4-IMIDAZOLONE-5-PROPIONATE InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 +4-IMIDAZOLONE-5-PROPIONATE InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-Isopropenyl-Pimelyl-CoA SMILE CC(=C)C(CCC([O-])=O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +4-Isopropenyl-Pimelyl-CoA InChI InChI=1S/C31H50N7O19P3S/c1-17(2)18(5-7-21(40)41)6-8-22(42)61-12-11-33-20(39)9-10-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +4-Isopropenyl-Pimelyl-CoA InChIKey MMVSLYGQTPIZDG-IHEBCORQSA-H Marvin 26.1 7 2026-09-18 +4-MALEYL-ACETOACETATE SMILE [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +4-MALEYL-ACETOACETATE InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- C8H6O6 -2 Marvin 26.1 7 2026-09-18 +4-MALEYL-ACETOACETATE InChIKey GACSIVHAIFQKTC-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE COc1cccc2[nH]cc(C\C(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=N\OS([O-])(=O)=O)c12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12-/t11-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 +4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey IIAGSABLXRZUSE-KYKLFQSUSA-M Marvin 26.1 7 2026-09-18 +4-METHYL-824-CHOLESTADIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +4-METHYL-824-CHOLESTADIENOL InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +4-METHYL-824-CHOLESTADIENOL InChIKey FOUJWBXBKVVHCJ-YIJYGBTNSA-N Marvin 26.1 7 2026-09-18 +4-METHYL-MYO-INOSITOL SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +4-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 +4-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-GESKJZQWSA-N Marvin 26.1 7 2026-09-18 +4-METHYL-UMBELLIFERYL-PHOSPHATE SMILE CC1=CC(=O)Oc2cc(OP([O-])([O-])=O)ccc12 C10H7O6P -2 Marvin 26.1 7 2026-09-18 +4-METHYL-UMBELLIFERYL-PHOSPHATE InChI InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)/p-2 C10H7O6P -2 Marvin 26.1 7 2026-09-18 +4-METHYL-UMBELLIFERYL-PHOSPHATE InChIKey BCHIXGBGRHLSBE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +4-METHYLBENZYL-ALCOHOL SMILE Cc1ccc(CO)cc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +4-METHYLBENZYL-ALCOHOL InChI InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +4-METHYLBENZYL-ALCOHOL InChIKey KMTDMTZBNYGUNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-METHYLCATECHOL SMILE Cc1ccc(O)c(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-18 +4-METHYLCATECHOL InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 +4-METHYLCATECHOL InChIKey ZBCATMYQYDCTIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-METHYLPENTANAL SMILE CC(C)CCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 +4-METHYLPENTANAL InChI InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C6H12O 0 Marvin 26.1 7 2026-09-18 +4-METHYLPENTANAL InChIKey JGEGJYXHCFUMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-METHYLRESORCINOL SMILE Cc1ccc(O)cc1O C7H8O2 0 Marvin 26.1 7 2026-09-18 +4-METHYLRESORCINOL InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 +4-METHYLRESORCINOL InChIKey FNYDIAAMUCQQDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-MHA-THR-VAL-AcmD-Proteins SMILE CC(C)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c(O)c1N)[C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H49N6O13PS 0 Marvin 26.1 7 2026-09-18 +4-Mehtylphenyl-cobamides SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346[*])[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C60H87CoN11O15P 1 Marvin 26.1 7 2026-09-18 +4-Methoxyflavanones SMILE COc1c([*])c([*])c(C2Oc3cc([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C16H6O3 0 Marvin 26.1 7 2026-09-18 +4-Methoxyisoflavones SMILE COc1ccc(cc1)C1=COc2ccccc2C1=O C16H12O3 0 Marvin 26.1 7 2026-09-18 +4-Methoxyisoflavones InChI InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3 C16H12O3 0 Marvin 26.1 7 2026-09-18 +4-Methoxyisoflavones InChIKey RIKPNWPEMPODJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-Methyl-3-Hydroxyhexanoyl-ACP SMILE CC[C@H](C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-Methyl-3-Hydroxypentanoyl-ACP SMILE CC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-Methyl-3-Oxohexanoyl-ACP SMILE CC[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-Methyl-3-Oxopentanoyl-ACP SMILE CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-Methylhexanoyl-ACP SMILE CC[C@H](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +4-Methylhexenoyl-ACP SMILE CC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PS 0 Marvin 26.1 7 2026-09-18 +4-Methylpent-2-enoyl-ACP SMILE CC(C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +4-Methylpentanoyl-ACP SMILE CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PS 0 Marvin 26.1 7 2026-09-18 +4-NITROANILINE SMILE Nc1ccc(cc1)[N+]([O-])=O C6H6N2O2 0 Marvin 26.1 7 2026-09-18 +4-NITROANILINE InChI InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 C6H6N2O2 0 Marvin 26.1 7 2026-09-18 +4-NITROANILINE InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-NITROPHENYL-3-KETOVALIDAMINE SMILE OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O C13H16N2O6 0 Marvin 26.1 7 2026-09-18 +4-NITROPHENYL-3-KETOVALIDAMINE InChI InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1 C13H16N2O6 0 Marvin 26.1 7 2026-09-18 +4-NITROPHENYL-3-KETOVALIDAMINE InChIKey JYWZXKMMEIJNKK-IGCXTIMSSA-N Marvin 26.1 7 2026-09-18 +4-NITROQUINOLINE-N-OXIDE SMILE [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 C9H6N2O3 0 Marvin 26.1 7 2026-09-18 +4-NITROQUINOLINE-N-OXIDE InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H C9H6N2O3 0 Marvin 26.1 7 2026-09-18 +4-NITROQUINOLINE-N-OXIDE InChIKey YHQDZJICGQWFHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C/C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 +4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 +4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE InChIKey LJFYQZQUAULRDF-LSSWKVNRSA-M Marvin 26.1 7 2026-09-18 +4-O-Methyl-D-Glucuronate SMILE CO[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C([O-])=O C7H11O7 -1 Marvin 26.1 7 2026-09-18 +4-O-Methyl-D-Glucuronate InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7?/m1/s1 C7H11O7 -1 Marvin 26.1 7 2026-09-18 +4-O-Methyl-D-Glucuronate InChIKey WGLLPAPKWFDHHV-XZKARQSESA-M Marvin 26.1 7 2026-09-18 +4-O-Methyl-D-Glucurono-D-xylan SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](OC)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)[C@H](O)[C@H]2O)O[*])O[C@@H]1C([O-])=O C34H50O29 -2 Marvin 26.1 7 2026-09-18 +4-OH-4-ACETYL-2-OXOGLUTARATE SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 +4-OH-4-ACETYL-2-OXOGLUTARATE InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-18 +4-OH-4-ACETYL-2-OXOGLUTARATE InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +4-OXALOMESACONATE SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +4-OXALOMESACONATE InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 +4-OXALOMESACONATE InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-18 +4-OXOCYCLOHEXANECARBOXYLATE SMILE [O-]C(=O)C1CCC(=O)CC1 C7H9O3 -1 Marvin 26.1 7 2026-09-18 +4-OXOCYCLOHEXANECARBOXYLATE InChI InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1 C7H9O3 -1 Marvin 26.1 7 2026-09-18 +4-OXOCYCLOHEXANECARBOXYLATE InChIKey OWLXUYGCLDGHJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-OXOGLUTARAMATE SMILE NC(=O)C(=O)CCC([O-])=O C5H6NO4 -1 Marvin 26.1 7 2026-09-18 +4-OXOGLUTARAMATE InChI InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1 C5H6NO4 -1 Marvin 26.1 7 2026-09-18 +4-OXOGLUTARAMATE InChIKey UGKYJAWJZICPEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-OXOPROLINE SMILE [O-]C(=O)C1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +4-OXOPROLINE InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +4-OXOPROLINE InChIKey HFXAFXVXPMUQCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-P-PANTOTHENATE SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-18 +4-P-PANTOTHENATE InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-18 +4-P-PANTOTHENATE InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-18 +4-PHOSPHONOOXY-THREONINE SMILE [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-18 +4-PHOSPHONOOXY-THREONINE InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C4H8NO7P -2 Marvin 26.1 7 2026-09-18 +4-PHOSPHONOOXY-THREONINE InChIKey FKHAKIJOKDGEII-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 +4-PRENYLPHLORISOBUTYROPHENONE SMILE CC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C15H20O4 0 Marvin 26.1 7 2026-09-18 +4-PRENYLPHLORISOBUTYROPHENONE InChI InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 C15H20O4 0 Marvin 26.1 7 2026-09-18 +4-PRENYLPHLORISOBUTYROPHENONE InChIKey IOBXAMCSYCVNET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-Phosphooxy-L-aspartyl-tRNAAsn SMILE N[C@@H](CC(=O)OP([O-])([O-])=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C32H39N12O27P4 -4 Marvin 26.1 7 2026-09-18 +4-SULFOBENZALDEHYDE SMILE [O-]S(=O)(=O)c1ccc(C=O)cc1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 +4-SULFOBENZALDEHYDE InChI InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 +4-SULFOBENZALDEHYDE InChIKey XSAOGXMGZVFIIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-SULFOBENZYL-ALCOHOL SMILE OCc1ccc(cc1)S([O-])(=O)=O C7H7O4S -1 Marvin 26.1 7 2026-09-18 +4-SULFOBENZYL-ALCOHOL InChI InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 +4-SULFOBENZYL-ALCOHOL InChIKey VVQVMHASNBSOOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-TOLUENECARBOXYLATE SMILE Cc1ccc(cc1)C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 +4-TOLUENECARBOXYLATE InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 +4-TOLUENECARBOXYLATE InChIKey LPNBBFKOUUSUDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-TOLUENESULFONATE SMILE Cc1ccc(cc1)S([O-])(=O)=O C7H7O3S -1 Marvin 26.1 7 2026-09-18 +4-TOLUENESULFONATE InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O3S -1 Marvin 26.1 7 2026-09-18 +4-TOLUENESULFONATE InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-TRIMETHYLAMMONIOBUTANAL SMILE C[N+](C)(C)CCCC=O C7H16NO 1 Marvin 26.1 7 2026-09-18 +4-TRIMETHYLAMMONIOBUTANAL InChI InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 C7H16NO 1 Marvin 26.1 7 2026-09-18 +4-TRIMETHYLAMMONIOBUTANAL InChIKey OITBLCDWXSXNCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-amino-3-oxododecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N4O10PS 1 Marvin 26.1 7 2026-09-18 +4-dehydro-NacGlc-Chitin SMILE CC(=O)N[C@H]1[C@H]([*])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C24H38N3O15 0 Marvin 26.1 7 2026-09-18 +4-gamma-glutamylamino-butanoyl-BtrI SMILE [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 +4-hydroxy-2-1H-quinolone SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +4-hydroxy-2-1H-quinolone InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +4-hydroxy-2-1H-quinolone InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-hydroxy-L-lysine SMILE [NH3+]CCC(O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +4-hydroxy-L-lysine InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +4-hydroxy-L-lysine InChIKey ASYBZHICIMVQII-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 +4-hydroxybenzoate SMILE Oc1ccc(cc1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 +4-hydroxybenzoate InChI InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 +4-hydroxybenzoate InChIKey FJKROLUGYXJWQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +4-hydroxyphenylheptadecanoyl-PKS15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-hydroxyphenylnonadecanoyl-PKS15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PS 0 Marvin 26.1 7 2026-09-18 +4-isopropenyl-7-methyloxepan-2-one SMILE CC1CCC(CC(=O)O1)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +4-isopropenyl-7-methyloxepan-2-one InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 +4-isopropenyl-7-methyloxepan-2-one InChIKey DNWZWUWUDAGNJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4-propyl-L-prolyl-LmbN SMILE CCC[C@H]1C[NH2+][C@@H](C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N4O9PS 1 Marvin 26.1 7 2026-09-18 +421-DEHYDROGEISSOSCHIZINE SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +421-DEHYDROGEISSOSCHIZINE InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +421-DEHYDROGEISSOSCHIZINE InChIKey CUHFIPBCFIPFJM-JXSBNBLESA-O Marvin 26.1 7 2026-09-18 +44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET InChIKey UVNXFLZMQCAWCP-RCTKLBHESA-N Marvin 26.1 7 2026-09-18 +44-DIMETHYL-824-CHOLESTADIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-824-CHOLESTADIENOL InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-824-CHOLESTADIENOL InChIKey CHGIKSSZNBCNDW-QGBOJXOESA-N Marvin 26.1 7 2026-09-18 +44-DIMETHYL-CHOLESTA-812-24-TRIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-CHOLESTA-812-24-TRIENOL InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-CHOLESTA-812-24-TRIENOL InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 +44-DIMETHYL-CHOLESTA-814-24-TRIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-CHOLESTA-814-24-TRIENOL InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +44-DIMETHYL-CHOLESTA-814-24-TRIENOL InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 +45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE SMILE O[C@H]1CSSC[C@H]1O C4H8O2S2 0 Marvin 26.1 7 2026-09-18 +45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+ C4H8O2S2 0 Marvin 26.1 7 2026-09-18 +45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE InChIKey YPGMOWHXEQDBBV-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 +4812-TRIMETHYLTRIDECANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +4812-TRIMETHYLTRIDECANOYL-COA InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +4812-TRIMETHYLTRIDECANOYL-COA InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-18 +4Fe-4S+1 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 +4Fe-4S+1 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 +4Fe-4S+1 InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4Fe-4S+2 SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 +4Fe-4S+2 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 +4Fe-4S+2 InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4Fe-4S+3 SMILE S.S.S.S.[Fe].[Fe+].[Fe+].[Fe+] Fe4S4 3 Marvin 26.1 7 2026-09-18 +4Fe-4S+3 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;3*+1;;;; Fe4S4 3 Marvin 26.1 7 2026-09-18 +4Fe-4S+3 InChIKey PWRIRGIOBMTIHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4H9FLUORENONE SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-18 +4H9FLUORENONE InChI InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C13H8O2 0 Marvin 26.1 7 2026-09-18 +4H9FLUORENONE InChIKey OZLKIIAMQWXVKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +4N-2mthio-5oxo-3Spyrrolidine-2-COOH-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1(NC(=O)C([NH3+])C1[S-])C=S C20H32N5O10PS3 0 Marvin 26.1 7 2026-09-18 +4R-4-2prime-dihydroxyisoflavans SMILE O[C@@H]1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 +4R-Limonene-1-2-epoxides SMILE CC(=C)[C@@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +4R-Limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +4R-Limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-XNWIYYODSA-N Marvin 26.1 7 2026-09-18 +4S-4-2prime-dihydroxyisoflavans SMILE O[C@H]1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 +4S-limonene-1-2-epoxides SMILE CC(=C)[C@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +4S-limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +4S-limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-IDKOKCKLSA-N Marvin 26.1 7 2026-09-18 +4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE InChIKey IMUGYKFHMJLTOU-WVZVXSGGSA-M Marvin 26.1 7 2026-09-18 +4Z-9Z-Hexadec-4-9-dienoyl-acp SMILE CCCCCC\C=C/CCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 +4Z-9Z-Octadec-4-9-dienoyl-acp SMILE CCCCCCCC\C=C/CCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +4a-Hydroxytetrahydroopteridines SMILE NC1=NC(=O)[C@]2(O)N[C@H](CNC2=N1)C(O)C(O)C[*] C9H14N5O4 0 Marvin 26.1 7 2026-09-18 +4alpha-Methyl-3-Oxosteroids SMILE C[C@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31O 0 Marvin 26.1 7 2026-09-18 +4beta-Methyl-3-Oxosteroids SMILE 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InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-8-,13-9+,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-11-DiHETE InChIKey GVBURXXHWSCJSI-PWHUUBEXSA-M Marvin 26.1 7 2026-09-18 +5-15-DiHETE SMILE CCCCCC(O)\C=C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-15-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-15-DiHETE InChIKey UXGXCGPWGSUMNI-PCTZFDORSA-M Marvin 26.1 7 2026-09-18 +5-2-me-oxy-2-oxo-et-ur-34-tRNA SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O14P2 -2 Marvin 26.1 7 2026-09-18 +5-20-DiHETE SMILE OCCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-20-DiHETE InChI InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-20-DiHETE InChIKey IWYJGYZCHKEPCK-DHYYJNSCSA-M Marvin 26.1 7 2026-09-18 +5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B SMILE CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 +5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B InChI InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 +5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B InChIKey PNRXZPUOVXRYEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP SMILE CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1 C16H14O4S2 0 Marvin 26.1 7 2026-09-18 +5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP InChI InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3 C16H14O4S2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +5-6-DiHETrE SMILE CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +5-6-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12- C20H33O4 -1 Marvin 26.1 7 2026-09-18 +5-6-DiHETrE InChIKey GFNYAPAJUNPMGH-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +5-6-DihydroUracil-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +5-6-diHETE SMILE CCCCC\C=C/C\C=C/C=C/C=C/C(O)C(O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-6-diHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-6-diHETE InChIKey UVZBUUTTYHTDRR-JIXRGSAKSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 +5-AMINOPENTANAMIDE InChIKey OTIAVLWNTIXJDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +5-AMINOPENTANOATE SMILE [NH3+]CCCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +5-AMINOPENTANOATE InChI InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +5-AMINOPENTANOATE InChIKey JJMDCOVWQOJGCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-AZAOROTATE SMILE [O-]C(=O)C1=NC(=O)[N-]C(=O)N1 C4HN3O4 -2 Marvin 26.1 7 2026-09-18 +5-AZAOROTATE InChI InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H3,5,6,7,8,9,10,11)/p-2 C4HN3O4 -2 Marvin 26.1 7 2026-09-18 +5-AZAOROTATE InChIKey VFKNVIQOKXHOMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +5-BETA-ANDROSTANE-317-DIONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 +5-BETA-ANDROSTANE-317-DIONE InChI 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C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O6 0 Marvin 26.1 7 2026-09-18 +5-BETA-SCYMNOL InChI InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H48O6 0 Marvin 26.1 7 2026-09-18 +5-BETA-SCYMNOL InChIKey DIPHJTHZUWDJIK-JPLAUYQNSA-N Marvin 26.1 7 2026-09-18 +5-BETA-SCYMNOL-SULFATE SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-18 +5-BETA-SCYMNOL-SULFATE InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-18 +5-BETA-SCYMNOL-SULFATE InChIKey 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C6H9O7 -1 Marvin 26.1 7 2026-09-18 +5-DEHYDROGLUCONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +5-DEHYDROGLUCONATE InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-18 +5-DIPHOSPHO-1D-MYO-INOSITOL-12346P SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +5-DIPHOSPHO-1D-MYO-INOSITOL-12346P InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +5-DIPHOSPHO-1D-MYO-INOSITOL-12346P InChIKey UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-18 +5-Dephospho-DNA SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 +5-ETHYLTHIOADENOSINE SMILE CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H18N5O3S 1 Marvin 26.1 7 2026-09-18 +5-ETHYLTHIOADENOSINE InChI InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/p+1/t6-,8-,9-,12-/m1/s1 C12H18N5O3S 1 Marvin 26.1 7 2026-09-18 +5-ETHYLTHIOADENOSINE InChIKey HMXHURAGFHWODC-WOUKDFQISA-O Marvin 26.1 7 2026-09-18 +5-FORMIMINO-THF SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=[NH2+])C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H23N8O6 -1 Marvin 26.1 7 2026-09-18 +5-FORMIMINO-THF InChI InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-1/t12-,13-/m0/s1 C20H23N8O6 -1 Marvin 26.1 7 2026-09-18 +5-FORMIMINO-THF InChIKey YCWUVLPMLLBDCU-STQMWFEESA-M Marvin 26.1 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FTAGQROYQYQRHF-FCWZHQICSA-M Marvin 26.1 7 2026-09-18 +5-HETE SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +5-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +5-HETE InChIKey KGIJOOYOSFUGPC-XTDASVJISA-M Marvin 26.1 7 2026-09-18 +5-HETrE SMILE CCCCCCCC\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +5-HETrE InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/p-1/b10-9-,13-12-,16-14+ C20H33O3 -1 Marvin 26.1 7 2026-09-18 +5-HETrE InChIKey LSADDRSUZRRBAN-SRMUOKRHSA-M Marvin 26.1 7 2026-09-18 +5-HPETE SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5-HPETE InChIKey JNUUNUQHXIOFDA-XTDASVJISA-M Marvin 26.1 7 2026-09-18 +5-HYDROXY-4-IMIDAZOLEACETATE SMILE [O-]C(=O)CC1N=CNC1=O C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXY-4-IMIDAZOLEACETATE InChI InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXY-4-IMIDAZOLEACETATE InChIKey HSZJBFGOEAJYFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-HYDROXY-CONIFERALDEHYDE SMILE COc1cc(\C=C\C=O)cc(O)c1O C10H10O4 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-CONIFERALDEHYDE InChI InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3/b3-2+ C10H10O4 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-CONIFERALDEHYDE InChIKey IEHPLRVWOHZKCS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +5-HYDROXY-CONIFERYL-ALCOHOL SMILE COc1cc(\C=C\CO)cc(O)c1O C10H12O4 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-CONIFERYL-ALCOHOL InChI InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+ C10H12O4 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-CONIFERYL-ALCOHOL InChIKey NPNAJGCZQBQWQZ-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +5-HYDROXY-CTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(O)C(=N)N=C1[O-] C9H11N3O15P3 -5 Marvin 26.1 7 2026-09-18 +5-HYDROXY-CTP InChI InChI=1S/C9H16N3O15P3/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-15H,2H2,(H,20,21)(H,22,23)(H2,10,11,16)(H2,17,18,19)/p-5/t4-,5-,6-,8-/m1/s1 C9H11N3O15P3 -5 Marvin 26.1 7 2026-09-18 +5-HYDROXY-CTP InChIKey DMFODUNDODUQKK-UAKXSSHOSA-I Marvin 26.1 7 2026-09-18 +5-HYDROXY-FERULIC-ACID SMILE COc1cc(\C=C\C([O-])=O)cc(O)c1O C10H9O5 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXY-FERULIC-ACID InChI InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1/b3-2+ C10H9O5 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXY-FERULIC-ACID InChIKey YFXWTVLDSKSYLW-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +5-HYDROXY-FERULOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(O)c1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +5-HYDROXY-FERULOYL-COA InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t19-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +5-HYDROXY-FERULOYL-COA InChIKey ILSPFIPSQSFPCN-VYBUCKLUSA-I Marvin 26.1 7 2026-09-18 +5-HYDROXY-L-LYSINE SMILE [NH3+]CC(O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +5-HYDROXY-L-LYSINE InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +5-HYDROXY-L-LYSINE InChIKey YSMODUONRAFBET-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 +5-HYDROXY-PIPECOLATE SMILE OC1CCC([NH2+]C1)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-PIPECOLATE InChI InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-PIPECOLATE InChIKey RKEYKDXXZCICFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-HYDROXY-TRYPTOPHAN SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-TRYPTOPHAN InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +5-HYDROXY-TRYPTOPHAN InChIKey LDCYZAJDBXYCGN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +5-HYDROXYINDOLE_ACETALDEHYDE SMILE Oc1ccc2[nH]cc(CC=O)c2c1 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +5-HYDROXYINDOLE_ACETALDEHYDE InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C10H9NO2 0 Marvin 26.1 7 2026-09-18 +5-HYDROXYINDOLE_ACETALDEHYDE InChIKey OBFAPCIUSYHFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-HYDROXYINDOLE_ACETATE SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXYINDOLE_ACETATE InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXYINDOLE_ACETATE InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-HYDROXYISOURATE SMILE O[C@@]12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXYISOURATE InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1/t5-/m0/s1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXYISOURATE InChIKey LTQYPAVLAYVKTK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +5-HYDROXYPENTANOATE SMILE OCCCCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXYPENTANOATE InChI InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +5-HYDROXYPENTANOATE InChIKey PHOJOSOUIAQEDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-HYDROXYPENTANOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +5-HYDROXYPENTANOYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +5-HYDROXYPENTANOYL-COA InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +5-HYDROXYTHIOPHENE-2-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 +5-HYDROXYTHIOPHENE-2-CARBONYL-COA InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 +5-HYDROXYTHIOPHENE-2-CARBONYL-COA InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 +5-HYDROXYU34-TRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(O)C(=O)NC1=O C9H10N2O13P2 -2 Marvin 26.1 7 2026-09-18 +5-HpEPE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 +5-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +5-HpEPE InChIKey NKXYOIJDQPQELO-FCWZHQICSA-M Marvin 26.1 7 2026-09-18 +5-Hydroxy-23S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O12P2 -2 Marvin 26.1 7 2026-09-18 +5-Hydroxy-23S-rRNA-Cytosines2501 SMILE NC1=NC(=O)N(C=C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O12P2 -2 Marvin 26.1 7 2026-09-18 +5-Hydroxy-6-6-DiMethyl-3-Oxo-Heptanoyl-AprB SMILE CC(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PS 0 Marvin 26.1 7 2026-09-18 +5-Hydroxy-6-6-DiMethyl-3-Oxo-Heptanoyl-AprC SMILE CC(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PS 0 Marvin 26.1 7 2026-09-18 +5-Hydroxy-heptanoyl-SpnB SMILE CCC(O)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +5-Hydroxyfurocoumarins SMILE [O-]c1c2C([*])=C([*])C(=O)Oc2c([*])c2oc([*])c([*])c12 C11O4 -1 Marvin 26.1 7 2026-09-18 +5-IODOPENTAPHOSPHONATE SMILE OP([O-])(=O)CCCCI C4H9IO3P -1 Marvin 26.1 7 2026-09-18 +5-IODOPENTAPHOSPHONATE InChI InChI=1S/C4H10IO3P/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)/p-1 C4H9IO3P -1 Marvin 26.1 7 2026-09-18 +5-IODOPENTAPHOSPHONATE InChIKey GLMSALLPLPLEGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-ISOBUTYLTHIORIBOSE SMILE CC(C)CSCC(O)C(O)C(O)C=O C9H18O4S 0 Marvin 26.1 7 2026-09-18 +5-ISOBUTYLTHIORIBOSE InChI InChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3 C9H18O4S 0 Marvin 26.1 7 2026-09-18 +5-ISOBUTYLTHIORIBOSE InChIKey YRYSTVYVSOLNOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-KETO-4-DEOXY-D-GLUCARATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 +5-KETO-4-DEOXY-D-GLUCARATE InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 +5-KETO-4-DEOXY-D-GLUCARATE InChIKey QUURPCHWPQNNGL-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-18 +5-L-GLUTAMYL-AMINO-ACID SMILE [NH3+][C@@H](CCC(=O)NC([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 +5-L-GLUTAMYL-L-AMINO-ACID SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 +5-L-GLUTAMYL-PEPTIDE SMILE [NH3+][C@@H](CCC(=O)NC([*])C(=O)O[*])C([O-])=O C7H10N2O5 0 Marvin 26.1 7 2026-09-18 +5-METHOXYFURANOCOUMARIN SMILE COc1c2C=CC(=O)Oc2cc2occc12 C12H8O4 0 Marvin 26.1 7 2026-09-18 +5-METHOXYFURANOCOUMARIN InChI InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 C12H8O4 0 Marvin 26.1 7 2026-09-18 +5-METHOXYFURANOCOUMARIN InChIKey BGEBZHIAGXMEMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-METHYL-BARBITURATE SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +5-METHYL-BARBITURATE InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 +5-METHYL-BARBITURATE InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-METHYL-DL-TRYPTOPHAN SMILE Cc1ccc2[nH]cc(CC([NH3+])C([O-])=O)c2c1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +5-METHYL-DL-TRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +5-METHYL-DL-TRYPTOPHAN InChIKey HUNCSWANZMJLPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-METHYL-THF SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +5-METHYL-THF InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/t12-,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +5-METHYL-THF InChIKey KTJCIUKLZKCUNR-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +5-METHYL-THF-GLU-N SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2 C20H23N7O5 -1 Marvin 26.1 7 2026-09-18 +5-METHYLAMINOMETHYL-2-SELENOURIDINE SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=[Se])N=C1[O-] C11H17N3O5Se 0 Marvin 26.1 7 2026-09-18 +5-METHYLAMINOMETHYL-2-SELENOURIDINE InChI InChI=1S/C11H17N3O5Se/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7-,8-,10-/m1/s1 C11H17N3O5Se 0 Marvin 26.1 7 2026-09-18 +5-METHYLAMINOMETHYL-2-SELENOURIDINE InChIKey LKYNRXHIWDCZMH-FDDDBJFASA-N Marvin 26.1 7 2026-09-18 +5-METHYLAMINOMETHYL-2-THIOURIDINE SMILE C[NH2+]CCC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C12H19N3O5S 0 Marvin 26.1 7 2026-09-18 +5-METHYLAMINOMETHYL-2-THIOURIDINE InChI InChI=1S/C12H19N3O5S/c1-13-3-2-6-4-15(12(21)14-10(6)19)11-9(18)8(17)7(5-16)20-11/h4,7-9,11,13,16-18H,2-3,5H2,1H3,(H,14,19,21)/t7-,8-,9-,11-/m1/s1 C12H19N3O5S 0 Marvin 26.1 7 2026-09-18 +5-METHYLAMINOMETHYL-2-THIOURIDINE InChIKey XSBMBRSZUADHCN-TURQNECASA-N Marvin 26.1 7 2026-09-18 +5-METHYLCYTOSINE-34-TRNA-PRECURSORS SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOADENOSINE SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C11H16N5O3S 1 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOADENOSINE InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O3S 1 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOADENOSINE InChIKey WUUGFSXJNOTRMR-IOSLPCCCSA-O Marvin 26.1 7 2026-09-18 +5-METHYLTHIOFORMYCIN SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c(N)ncnc12 C11H15N5O3S 0 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOFORMYCIN InChI InChI=1S/C11H15N5O3S/c1-20-2-4-8(17)9(18)10(19-4)6-5-7(16-15-6)11(12)14-3-13-5/h3-4,8-10,17-18H,2H2,1H3,(H,15,16)(H2,12,13,14)/t4-,8-,9-,10+/m1/s1 C11H15N5O3S 0 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOFORMYCIN InChIKey MKHSXTZLSSHHQZ-LFAOKBQASA-N Marvin 26.1 7 2026-09-18 +5-METHYLTHIOINOSINE SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOINOSINE InChI InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOINOSINE InChIKey GXYLOXCSJFJFKA-IOSLPCCCSA-N Marvin 26.1 7 2026-09-18 +5-METHYLTHIOTUBERCIDIN SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)[nH+]cnc12 C12H17N4O3S 1 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOTUBERCIDIN InChI InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/p+1/t7-,8-,9-,12-/m1/s1 C12H17N4O3S 1 Marvin 26.1 7 2026-09-18 +5-METHYLTHIOTUBERCIDIN InChIKey WBPLMFVTQMIPLW-MFYTUXHUSA-O Marvin 26.1 7 2026-09-18 +5-Methoxyfurocoumarins SMILE COc1c2C([*])=C([*])C(=O)Oc2c([*])c2oc([*])c([*])c12 C12H3O4 0 Marvin 26.1 7 2026-09-18 +5-Methyl-2-thiouracil54-in-tRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C10H12N2O11P2S -2 Marvin 26.1 7 2026-09-18 +5-Methyl-23S-rRNA-Cytosines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-Methyl-3-Hydroxyhexanoyl-ACP SMILE CC(C)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +5-Methyl-3-Oxohexanoyl-ACP SMILE CC(C)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +5-Methylcytosine-38-in-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-Methylcytosine-40-tRNA-Precursors SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-Methylcytosine-48-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-Methylcytosine-49-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-Methylcytosine-DNA SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)N=C1N C10H13N3O10P2 -2 Marvin 26.1 7 2026-09-18 +5-Methylhexanoyl-ACP SMILE CC(C)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +5-Methylhexenoyl-ACP SMILE CC(C)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PS 0 Marvin 26.1 7 2026-09-18 +5-N-PROPYLTHIOADENOSINE SMILE CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H20N5O3S 1 Marvin 26.1 7 2026-09-18 +5-N-PROPYLTHIOADENOSINE InChI InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/p+1/t7-,9-,10-,13-/m1/s1 C13H20N5O3S 1 Marvin 26.1 7 2026-09-18 +5-N-PROPYLTHIOADENOSINE InChIKey IVGJMPBYPXLAAV-QYVSTXNMSA-O Marvin 26.1 7 2026-09-18 +5-O-INDOL-3-YLACETYL-MYO-ETCETERA SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O C22H29NO12 0 Marvin 26.1 7 2026-09-18 +5-O-INDOL-3-YLACETYL-MYO-ETCETERA InChI InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-18(31)16(29)15(28)17(30)20(21)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1 C22H29NO12 0 Marvin 26.1 7 2026-09-18 +5-O-INDOL-3-YLACETYL-MYO-ETCETERA InChIKey CTIMKKNHIWVXHA-ICRLQBCGSA-N Marvin 26.1 7 2026-09-18 +5-O-METHYL-MYO-INOSITOL SMILE CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +5-O-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+ C7H14O6 0 Marvin 26.1 7 2026-09-18 +5-O-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-GWJPIIGYSA-N Marvin 26.1 7 2026-09-18 +5-OH-2-4-DIOXOPENTANOATE SMILE OCC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 +5-OH-2-4-DIOXOPENTANOATE InChI InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 +5-OH-2-4-DIOXOPENTANOATE InChIKey PHPQIPPBBQUFII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-OH-3-6-6-TriMe-Hept-2-enoyl-AprC SMILE C\C(C[C@H](O)C(C)(C)C)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +5-OXOHEXANOATE SMILE CC(=O)CCCC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 +5-OXOHEXANOATE InChI InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 +5-OXOHEXANOATE InChIKey MGTZCLMLSSAXLD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-OXOPROLINE SMILE [O-]C(=O)[C@@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 +5-OXOPROLINE InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 +5-OXOPROLINE InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +5-P-BETA-D-RIBOSYL-AMINE SMILE [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H11NO7P -1 Marvin 26.1 7 2026-09-18 +5-P-BETA-D-RIBOSYL-AMINE InChI InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C5H11NO7P -1 Marvin 26.1 7 2026-09-18 +5-P-BETA-D-RIBOSYL-AMINE InChIKey SKCBPEVYGOQGJN-TXICZTDVSA-M Marvin 26.1 7 2026-09-18 +5-P-NITROPHENYLTHIOADENOSINE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H]1O C16H17N6O5S 1 Marvin 26.1 7 2026-09-18 +5-P-NITROPHENYLTHIOADENOSINE InChI InChI=1S/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/p+1/t10-,12-,13-,16-/m1/s1 C16H17N6O5S 1 Marvin 26.1 7 2026-09-18 +5-P-NITROPHENYLTHIOADENOSINE InChIKey FBKPPTASIYMHFC-XNIJJKJLSA-O Marvin 26.1 7 2026-09-18 +5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N=C([O-])CN=C[O-] C8H11N2O9P -4 Marvin 26.1 7 2026-09-18 +5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE InChI InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-4/t4-,6-,7-,8-/m1/s1 C8H11N2O9P -4 Marvin 26.1 7 2026-09-18 +5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE InChIKey VDXLUNDMVKSKHO-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +5-P-purine-mRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +5-PHOSPHO-RIBOSYL-GLYCINEAMIDE SMILE [NH3+]CC([O-])=N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 +5-PHOSPHO-RIBOSYL-GLYCINEAMIDE InChI InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1 C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 +5-PHOSPHO-RIBOSYL-GLYCINEAMIDE InChIKey OBQMLSFOUZUIOB-SHUUEZRQSA-L Marvin 26.1 7 2026-09-18 +5-PHOSPHONOOXY-L-LYSINE SMILE [NH3+]CC(CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 +5-PHOSPHONOOXY-L-LYSINE InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4?,5-/m0/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 +5-PHOSPHONOOXY-L-LYSINE InChIKey WLPXLNNUXMDSPG-AKGZTFGVSA-M Marvin 26.1 7 2026-09-18 +5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O12P3 -4 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE SMILE Nc1[nH+]cn(C2OC(COP([O-])([O-])=O)C(O)C2O)c1N C8H14N4O7P -1 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE InChI InChI=1S/C8H15N4O7P/c9-6-7(10)12(2-11-6)8-5(14)4(13)3(19-8)1-18-20(15,16)17/h2-5,8,13-14H,1,9-10H2,(H2,15,16,17)/p-1 C8H14N4O7P -1 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE InChIKey PKXUUULOGWWIMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE SMILE O[C@H]1[C@@H](O)[C@H](NC(=N)CN=C[O-])O[C@@H]1COP([O-])([O-])=O C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE InChI InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 +5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE InChIKey PMCOGCVKOAOZQM-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +5-Phospho-DNA SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 +5-Phospho-RNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +5-Phospho-terminated-DNAs SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 +5-Phosphomononucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H6O9P2 -4 Marvin 26.1 7 2026-09-18 +5-Phosphooxy-L-glutamyl-tRNAGlln SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC(=O)OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O27P4 -4 Marvin 26.1 7 2026-09-18 +5-Phosphopolynucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C5H6O9P2 -3 Marvin 26.1 7 2026-09-18 +5-Prime-Phosphate-Polynucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C15H18O19P4 -5 Marvin 26.1 7 2026-09-18 +5-Prime-Phosphate-Terminated-RNA-DNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O15P3 -4 Marvin 26.1 7 2026-09-18 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 C17H28NO3 1 Marvin 26.1 7 2026-09-18 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET InChI InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET InChIKey LGXDICLRWHYEIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +5-UREIDO-4-IMIDAZOLE_CARBOXYLATE SMILE [O-]C(=[NH2+])Nc1[nH]c[nH+]c1C([O-])=O C5H6N4O3 0 Marvin 26.1 7 2026-09-18 +5-UREIDO-4-IMIDAZOLE_CARBOXYLATE InChI InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12) C5H6N4O3 0 Marvin 26.1 7 2026-09-18 +5-UREIDO-4-IMIDAZOLE_CARBOXYLATE InChIKey PQSKWIHIUOGLHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-VALEROLACTONE SMILE O=C1CCCCO1 C5H8O2 0 Marvin 26.1 7 2026-09-18 +5-VALEROLACTONE InChI InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 C5H8O2 0 Marvin 26.1 7 2026-09-18 +5-VALEROLACTONE InChIKey OZJPLYNZGCXSJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +5-carbo-me-ami-me-ur-34-tRNALeu SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O14P2 -2 Marvin 26.1 7 2026-09-18 +5-hexenoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +5-hexynoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC#C C20H32N3O9PS 0 Marvin 26.1 7 2026-09-18 +5-hydroxyoligo-deoxyribonucleotides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 +5-methoxyU34-tRNA SMILE COC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O13P2 -2 Marvin 26.1 7 2026-09-18 +5-methoxycarbonylmethoxyU34-tRNA SMILE COC(=O)COC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O15P2 -2 Marvin 26.1 7 2026-09-18 +5-methylcytosine2278-in-25S-rRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-methylcytosine2870-in-25S-rRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +5-oxyacetylU34-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(OCC([O-])=O)C(=O)NC1=O C11H11N2O15P2 -3 Marvin 26.1 7 2026-09-18 +5-phosphooligonucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4 -5 Marvin 26.1 7 2026-09-18 +5-pp-Ribonuc-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H8O13P3 -3 Marvin 26.1 7 2026-09-18 +5-ppp-Pur-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])([*])=O C5H8O15P4 -4 Marvin 26.1 7 2026-09-18 +5-ppp-RiboNuc-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H8O16P4 -4 Marvin 26.1 7 2026-09-18 +5-prime-phospho-adenosine-RNA SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +50S-Ribo-protein-L16-Hydroxylarginine SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 +50S-Ribosomal-subunit-protein-L16-Arg SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +512-DIHYDROXANTHOMMATIN SMILE [NH3+][C@@H](CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3Nc12)C([O-])=O)C([O-])=O C20H13N3O8 -2 Marvin 26.1 7 2026-09-18 +512-DIHYDROXANTHOMMATIN InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,18,23H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-,18?/m0/s1 C20H13N3O8 -2 Marvin 26.1 7 2026-09-18 +512-DIHYDROXANTHOMMATIN InChIKey DUZGAFQCONXUOJ-RFXRWSEHSA-L Marvin 26.1 7 2026-09-18 +56-DIHYDROXYINDOLE-2-CARBOXYLATE SMILE Oc1cc2cc([nH]c2cc1O)C([O-])=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +56-DIHYDROXYINDOLE-2-CARBOXYLATE InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +56-DIHYDROXYINDOLE-2-CARBOXYLATE InChIKey YFTGOBNOJKXZJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +56-Dihydrouracil16-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +56-Dihydrouracil17-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +56-Dihydrouracil20-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +56-Dihydrouracil20a-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +56-Dihydrouracil20b-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +56-Dihydrouracil47-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +5678-TETRAHYDROPTERIDINE SMILE NC1=[NH+]C(=O)[C-]2[NH2+][C@H](CNC2=N1)C(O)C(O)C[*] C9H15N5O3 1 Marvin 26.1 7 2026-09-18 +57222428-ERGOSTATETRAENOL SMILE CC(C)C(=C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H42O 0 Marvin 26.1 7 2026-09-18 +57222428-ERGOSTATETRAENOL InChI InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C28H42O 0 Marvin 26.1 7 2026-09-18 +57222428-ERGOSTATETRAENOL InChIKey SQFQJKZSFOZDJY-CVGLIYDESA-N Marvin 26.1 7 2026-09-18 +572428-ERGOSTATRIENOL SMILE CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 +572428-ERGOSTATRIENOL InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24?,25?,26?,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +572428-ERGOSTATRIENOL InChIKey ZEPNVCGPJXYABB-LSYBVYQNSA-N Marvin 26.1 7 2026-09-18 +5734-TETRAHYDROXYFLAVONE SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +5734-TETRAHYDROXYFLAVONE InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +5734-TETRAHYDROXYFLAVONE InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +574-TRIHYDROXY-3-METHOXYFLAVONE SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +574-TRIHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +574-TRIHYDROXY-3-METHOXYFLAVONE InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +5OH-benzimidazolyl-Me-cob-MtrA SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 +5OH-benzimidazolyl-Me-cob-MtrA InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 +5OH-benzimidazolyl-Me-cob-MtrA InChIKey VPKSATWUTVJDMY-CXCINMATSA-K Marvin 26.1 7 2026-09-18 +5OH-benzimidazolyl-cob-MtrA SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +5OH-benzimidazolyl-cob-MtrA InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +5OH-benzimidazolyl-cob-MtrA InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-18 +5Prime-OH-Terminated-DNAs SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 +5Prime-OH-Terminated-RNAs SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +5Z-3-oxo-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +5Z-dodec-5-enoyl-Lipid SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +5Z-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +5Z13E-15S-1115-DIHYDROXY-9-OXOPROS SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-15S-1115-DIHYDROXY-9-OXOPROS InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-15S-1115-DIHYDROXY-9-OXOPROS InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-18 +5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA InChI InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA InChIKey KAQKFAOMNZTLHT-OZUDYXHBSA-M Marvin 26.1 7 2026-09-18 +5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS InChI InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS InChIKey YCLHGWBUIYKBPM-ABXKVQRYSA-M Marvin 26.1 7 2026-09-18 +5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-18 +5Z7E9E14Z17Z-EICOSAPENTAENOATE SMILE CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +5Z7E9E14Z17Z-EICOSAPENTAENOATE InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 +5Z7E9E14Z17Z-EICOSAPENTAENOATE InChIKey XGTCGDUVXWLURC-FZNBEQTOSA-M Marvin 26.1 7 2026-09-18 +5Z8Z10E14Z-12S-12-HYDROPEROXYICOS SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z8Z10E14Z-12S-12-HYDROPEROXYICOS InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z8Z10E14Z-12S-12-HYDROPEROXYICOS InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 +5Z8Z11Z13E-15S-15-HYDROPEROXYICOS SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z8Z11Z13E-15S-15-HYDROPEROXYICOS InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z8Z11Z13E-15S-15-HYDROPEROXYICOS InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 +5Z8Z11Z14Z17Z-EICOSAPENTAENOATE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +5Z8Z11Z14Z17Z-EICOSAPENTAENOATE InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 +5Z8Z11Z14Z17Z-EICOSAPENTAENOATE InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN SMILE CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN InChIKey QQUFCXFFOZDXLA-VYOQERLCSA-M Marvin 26.1 7 2026-09-18 +5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN SMILE CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN InChIKey QQUFCXFFOZDXLA-VYOQERLCSA-M Marvin 26.1 7 2026-09-18 +5mCpG-sites SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[*])O2)C(=O)N=C1N C20H24N8O16P3 -3 Marvin 26.1 7 2026-09-18 +5prime-Hydroxy-Adenosine-3prime-RNA SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N5O7P 0 Marvin 26.1 7 2026-09-18 +5prime-Hydroxy-Flavones SMILE Oc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C15HO3 0 Marvin 26.1 7 2026-09-18 +5prime-Hydroxy-Guanosine-3prime-28S-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8P -1 Marvin 26.1 7 2026-09-18 +5prime-Hydroxy-Guanosine-3prime-Pre-mRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8P -1 Marvin 26.1 7 2026-09-18 +5prime-Hydroxy-Guanosine-3prime-RNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8P -1 Marvin 26.1 7 2026-09-18 +6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2C(NC1)NC(=[NH2+])N=C2[O-] C9H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 +6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY InChI InChI=1S/C9H18N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4-7,11,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,10,13,14,17)/p-4/t4-,5?,6+,7?/m1/s1 C9H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 +6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY InChIKey NTKATOSHVDZIIF-JEUXIKPASA-J Marvin 26.1 7 2026-09-18 +6-2-N-ACETYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C23H38N2O17 1 Marvin 26.1 7 2026-09-18 +6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[*])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O C28H47N2O21 0 Marvin 26.1 7 2026-09-18 +6-7-Dihydrobiopterins SMILE CC(O)C(O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +6-7-Dihydrobiopterins InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +6-7-Dihydrobiopterins InChIKey ZHQJVZLJDXWFFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-18 +6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12?/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-18 +6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 InChIKey ZULNQPCZALKHMF-AZEMDONJSA-N Marvin 26.1 7 2026-09-18 +6-AMINOPENICILLANATE SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +6-AMINOPENICILLANATE InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 +6-AMINOPENICILLANATE InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 +6-AZAURIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1N=CC([O-])=NC1=O C8H10N3O6 -1 Marvin 26.1 7 2026-09-18 +6-AZAURIDINE InChI InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/p-1/t3-,5-,6-,7-/m1/s1 C8H10N3O6 -1 Marvin 26.1 7 2026-09-18 +6-AZAURIDINE InChIKey WYXSYVWAUAUWLD-SHUUEZRQSA-M Marvin 26.1 7 2026-09-18 +6-Acetyl-Beta-D-Galactosides SMILE CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C8H13O7 0 Marvin 26.1 7 2026-09-18 +6-CARBOXYHEX-2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCC([O-])=O C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +6-CARBOXYHEX-2-ENOYL-COA InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/b7-5+/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +6-CARBOXYHEX-2-ENOYL-COA InChIKey JLSPXYVUFSDGNY-RGWPIYMPSA-H Marvin 26.1 7 2026-09-18 +6-CHQ SMILE Oc1cc(O)c(O)c(Cl)c1 C6H5ClO3 0 Marvin 26.1 7 2026-09-18 +6-CHQ InChI InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H C6H5ClO3 0 Marvin 26.1 7 2026-09-18 +6-CHQ InChIKey GVZRJQSQNLOFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +6-DEMETHYLSTERIGMATOCYSTIN SMILE Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12 C17H10O6 0 Marvin 26.1 7 2026-09-18 +6-DEMETHYLSTERIGMATOCYSTIN InChI InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C17H10O6 0 Marvin 26.1 7 2026-09-18 +6-DEMETHYLSTERIGMATOCYSTIN InChIKey RQQOEIJLJPCYJR-BWKAKNAASA-N Marvin 26.1 7 2026-09-18 +6-DEOXY-D-GLUCOSE SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +6-DEOXY-D-GLUCOSE InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +6-DEOXY-D-GLUCOSE InChIKey PNNNRSAQSRJVSB-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 +6-Dimethylallyladenosine37-tRNAs SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2 -2 Marvin 26.1 7 2026-09-18 +6-Glc-Protopanaxatriol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H61O9 0 Marvin 26.1 7 2026-09-18 +6-Gly-Glc-Protopanaxatriol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[*] C36H60O9 0 Marvin 26.1 7 2026-09-18 +6-H-5-I-2-methylhexanoates SMILE CC(CCC(CO)C(C)=C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +6-H-5-I-2-methylhexanoates InChI InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +6-H-5-I-2-methylhexanoates InChIKey QJXGZJIBSSFJPK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +6-HYDROXY-3-HEXENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CCO C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +6-HYDROXY-3-HEXENOYL-COA InChI InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +6-HYDROXY-3-HEXENOYL-COA InChIKey HZHMFZAKYSAIGU-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 +6-HYDROXY-NICOTINATE SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +6-HYDROXY-NICOTINATE InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +6-HYDROXY-NICOTINATE InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA InChIKey WBCJUEJWJADAGR-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 +6-HYDROXYHEXAN-6-OLIDE SMILE OC1CCCCC(=O)O1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +6-HYDROXYHEXAN-6-OLIDE InChI InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2 C6H10O3 0 Marvin 26.1 7 2026-09-18 +6-HYDROXYHEXAN-6-OLIDE InChIKey FXIBGWAZMBWMLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +6-HYDROXYMELLEIN SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +6-HYDROXYMELLEIN InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +6-HYDROXYMELLEIN InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +6-HYDROXYPROTOPINE SMILE CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O C20H19NO6 0 Marvin 26.1 7 2026-09-18 +6-HYDROXYPROTOPINE InChI InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C20H19NO6 0 Marvin 26.1 7 2026-09-18 +6-HYDROXYPROTOPINE InChIKey QRZCXUNTBXMAPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +6-Hydroxy-3-isopropenylheptanoates SMILE CC(O)CCC(CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 +6-Hydroxy-3-isopropenylheptanoates InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +6-Hydroxy-3-isopropenylheptanoates InChIKey NQYDFAGFKCSWGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +6-Hydroxy-37-dimethyloctanoate SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +6-Hydroxy-37-dimethyloctanoate InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +6-Hydroxy-37-dimethyloctanoate InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +6-Hydroxy-Purine-Nucleotides SMILE OC1C(COP([O-])([O-])=O)OC(C1O)n1cnc2c(O)ncnc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 +6-Hydroxy-Purine-Nucleotides InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 +6-Hydroxy-Purine-Nucleotides InChIKey GRSZFWQUAKGDAV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +6-KESTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +6-KESTOSE InChI InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +6-KESTOSE InChIKey ODEHMIGXGLNAKK-OESPXIITSA-N Marvin 26.1 7 2026-09-18 +6-LACTOYL-5678-TETRAHYDROPTERIN SMILE C[C@H](O)C(=O)[C@H]1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +6-LACTOYL-5678-TETRAHYDROPTERIN InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +6-LACTOYL-5678-TETRAHYDROPTERIN InChIKey HKCYZTKHPLJZDR-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 +6-METHOXYMELLEIN SMILE COc1cc(O)c2C(=O)O[C@H](C)Cc2c1 C11H12O4 0 Marvin 26.1 7 2026-09-18 +6-METHOXYMELLEIN InChI InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 C11H12O4 0 Marvin 26.1 7 2026-09-18 +6-METHOXYMELLEIN InChIKey AIFNAMVERSBWPS-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +6-METHYL-INDOLE SMILE Cc1ccc2cc[nH]c2c1 C9H9N 0 Marvin 26.1 7 2026-09-18 +6-METHYL-INDOLE InChI InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 +6-METHYL-INDOLE InChIKey ONYNOPPOVKYGRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +6-Methyl-3-Oxoheptanoyl-ACP SMILE CC(C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +6-Methyl-3-Oxooctanoyl-ACP SMILE CC[C@H](C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +6-Methyl-Hept-2-enoyl-ACPs SMILE CC(C)CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +6-Methyl-Oct-2-enoyl-ACPs SMILE CC[C@H](C)CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O9PS 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 +7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 +7-7-Dichloro-3-OH-2-Me-Octanoyl-HctD SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40Cl2N3O10PS 0 Marvin 26.1 7 2026-09-18 +7-8-DIHYDROPTEROATE SMILE [O-]C(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 +7-8-DIHYDROPTEROATE InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 +7-8-DIHYDROPTEROATE InChIKey WBFYVDCHGVNRBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +7-8-Dihydroneopterins SMILE OCC(O)C(O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +7-8-Dihydroneopterins InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18) C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +7-8-Dihydroneopterins InChIKey YQIFAMYNGGOTFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +7-8-Dihydroxyacyl-acyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)C(O)CCCCC[*] C27H49N3O11PS 0 Marvin 26.1 7 2026-09-18 +7-8-Dimethylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2c(C)c(C)ccc2C1=O C18H19O2 0 Marvin 26.1 7 2026-09-18 +7-ALPHA27-DIHYDROXYCHOLESTEROL SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +7-ALPHA27-DIHYDROXYCHOLESTEROL InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +7-ALPHA27-DIHYDROXYCHOLESTEROL InChIKey RXMHNAKZMGJANZ-GNENNHQYSA-N Marvin 26.1 7 2026-09-18 +7-AMINOMETHYL-7-DEAZAGUANINE SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-18 +7-AMINOMETHYL-7-DEAZAGUANINE InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H10N5O 1 Marvin 26.1 7 2026-09-18 +7-AMINOMETHYL-7-DEAZAGUANINE InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +7-Beta-Hydroxysteroids SMILE CC12CCC3C(C1CCC2[*])[C@@H](O)CC1CCCCC31C C19H31O 0 Marvin 26.1 7 2026-09-18 +7-CYANO-7-DEAZAGUANINE SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-18 +7-CYANO-7-DEAZAGUANINE InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H4N5O -1 Marvin 26.1 7 2026-09-18 +7-CYANO-7-DEAZAGUANINE InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +7-DEOXYLOGANIN SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12 C17H26O9 0 Marvin 26.1 7 2026-09-18 +7-DEOXYLOGANIN InChI InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O9 0 Marvin 26.1 7 2026-09-18 +7-DEOXYLOGANIN InChIKey KMHXLGLJTQHEIM-OUEWTLASSA-N Marvin 26.1 7 2026-09-18 +7-Deazapurines SMILE c1cc2cnc[nH]c2n1 C6H5N3 0 Marvin 26.1 7 2026-09-18 +7-Deazapurines InChI InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9) C6H5N3 0 Marvin 26.1 7 2026-09-18 +7-Deazapurines InChIKey JJTNLWSCFYERCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +7-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +7-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +7-HDoHE InChIKey OZXAIGIRPOOJTI-XJAVJPOHSA-M Marvin 26.1 7 2026-09-18 +7-HETE SMILE CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +7-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +7-HETE InChIKey RXLAEFPIBOZBTL-UNXCDKAXSA-M Marvin 26.1 7 2026-09-18 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID SMILE Oc1cccc2C(CC([O-])=O)C([O-])=[NH+]c12 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID InChI InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID InChIKey RBODBEHKWJZUBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO SMILE OC[C@H]1O[C@@H](Oc2cccc3C(CC([O-])=O)C([O-])=[NH+]c23)[C@H](O)[C@@H](O)[C@@H]1O C16H18NO9 -1 Marvin 26.1 7 2026-09-18 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO InChI InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/p-1/t7?,9-,12-,13+,14-,16-/m1/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-18 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO InChIKey GJXGLYODFWLYHO-PNNKGAHQSA-M Marvin 26.1 7 2026-09-18 +7-Hydroxyacyl-acyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)CCCCCC[*] C27H49N3O10PS 0 Marvin 26.1 7 2026-09-18 +7-METHYL-3-OXOOCTANOYL-COA SMILE CC(C)CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +7-METHYL-3-OXOOCTANOYL-COA InChI InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +7-METHYL-3-OXOOCTANOYL-COA InChIKey VAMSVBPIVXQTFY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +7-METHYLGUANOSINE-5-PHOSPHATE SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 +7-METHYLGUANOSINE-5-PHOSPHATE InChI InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 +7-METHYLGUANOSINE-5-PHOSPHATE InChIKey AOKQNZVJJXPUQA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C11H15N5O14P3 -2 Marvin 26.1 7 2026-09-18 +7-METHYLXANTHINE SMILE Cn1cnc2nc(O)nc(O)c12 C6H6N4O2 0 Marvin 26.1 7 2026-09-18 +7-METHYLXANTHINE InChI InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) C6H6N4O2 0 Marvin 26.1 7 2026-09-18 +7-METHYLXANTHINE InChIKey PFWLFWPASULGAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +7-METHYLXANTHOSINE SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([O-])[nH+]c([O-])c12 C11H14N4O6 0 Marvin 26.1 7 2026-09-18 +7-METHYLXANTHOSINE InChI InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/t4-,6-,7-,10-/m1/s1 C11H14N4O6 0 Marvin 26.1 7 2026-09-18 +7-METHYLXANTHOSINE InChIKey SYPRQIWERSQQNL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +7-Methyl-3-Oxooctanoyl-ACP SMILE CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +7-Methyl-Oct-2-enoyl-ACPs SMILE CC(C)CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O9PS 0 Marvin 26.1 7 2026-09-18 +7-Methyldemethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2cc(C)ccc2C1=O C16H15O2 0 Marvin 26.1 7 2026-09-18 +7-Methylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2cc(C)ccc2C1=O C17H17O2 0 Marvin 26.1 7 2026-09-18 +7-Methyloctanoyl-ACPs SMILE CC(C)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +7-O-ACETYLSALUTARIDINOL SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 +7-O-ACETYLSALUTARIDINOL InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 +7-O-ACETYLSALUTARIDINOL InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-18 +7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O C26H27O14 -1 Marvin 26.1 7 2026-09-18 +7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1 C26H27O14 -1 Marvin 26.1 7 2026-09-18 +7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU InChIKey NTDLXWMIWOECHG-WJIQGHJMSA-M Marvin 26.1 7 2026-09-18 +7-O-METHYLLUTEONE SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CC=C(C)C)c1ccc(O)cc1O C21H19O6 -1 Marvin 26.1 7 2026-09-18 +7-O-METHYLLUTEONE InChI InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-18 +7-O-METHYLLUTEONE InChIKey AZPLXDBZIQMMMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 +7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE InChI InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 +7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE InChIKey HFUYHHROXLKXRR-FKTIEMRLSA-M Marvin 26.1 7 2026-09-18 +7-O-PHOSPHOHYGROMYCIN-B SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +7-O-PHOSPHOHYGROMYCIN-B InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +7-O-PHOSPHOHYGROMYCIN-B InChIKey DDJWTKQJOKVHBW-GNNWKVJVSA-O Marvin 26.1 7 2026-09-18 +7-Oxoheptanoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +7-Oxosteroids SMILE CC12CCC3C(C1CCC2[*])C(=O)CC1CCCCC31C C19H29O 0 Marvin 26.1 7 2026-09-18 +7-dihydroxy-bacteriochlorophyllide-c SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O6 -1 Marvin 26.1 7 2026-09-18 +7-dihydroxy-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O6 -1 Marvin 26.1 7 2026-09-18 +7-hydroxy-bacteriochlorophyllide-c SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O5 -1 Marvin 26.1 7 2026-09-18 +7-hydroxy-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O5 -1 Marvin 26.1 7 2026-09-18 +7-hydroxyisoflavones SMILE Oc1c([*])c([*])c2C(=O)C(C([*])Oc2c1[*])c1cc([*])c([*])c([*])c1[*] C15H4O3 0 Marvin 26.1 7 2026-09-18 +7-hydroxyisoflavonoids SMILE [O-]c1ccc2C(=O)C(=COc2c1)c1ccccc1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 +7-hydroxyisoflavonoids InChI InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 +7-hydroxyisoflavonoids InChIKey WMKOZARWBMFKAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +7-isopropyl-4-methyloxepan-2-ones SMILE CC(C)C1CCC(C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +7-isopropyl-4-methyloxepan-2-ones InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 +7-isopropyl-4-methyloxepan-2-ones InChIKey GGAXPLCKKANQED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +7-methoxyisoflavones SMILE COc1c([*])c([*])c2C(=O)C(C([*])Oc2c1[*])c1cc([*])c([*])c([*])c1[*] C16H6O3 0 Marvin 26.1 7 2026-09-18 +7-methyl-3-oxooctanoyl-ACP SMILE CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 +78-DIHYDROXYCOUMARIN SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-18 +78-DIHYDROXYCOUMARIN InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-18 +78-DIHYDROXYCOUMARIN InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +78-Dihydropteridines SMILE NC1=NC2=C(N=C(CN2)C(O)C(O)C[*])C(=O)N1 C9H12N5O3 0 Marvin 26.1 7 2026-09-18 +7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-18 +7Z-3-oxo-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +7Z-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +8-15-DiHETE SMILE CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-15-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-15-DiHETE InChIKey NNPWRKSGORGTIM-RCDCWWQHSA-M Marvin 26.1 7 2026-09-18 +8-20-DiHETE SMILE OCCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-20-DiHETE InChI InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-20-DiHETE InChIKey AEHUQHOABRTKBQ-CXUYTRDMSA-M Marvin 26.1 7 2026-09-18 +8-9-DiHETE SMILE CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-9-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9-,13-10- C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-9-DiHETE InChIKey NXFSSCYFERVGJQ-JJUYGIQRSA-M Marvin 26.1 7 2026-09-18 +8-9-DiHETrE SMILE CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 +8-9-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-18 +8-9-DiHETrE InChIKey DCJBINATHQHPKO-TYAUOURKSA-M Marvin 26.1 7 2026-09-18 +8-AMINO-7-OXONONANOATE SMILE C[C@H]([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 +8-AMINO-7-OXONONANOATE InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-18 +8-AMINO-7-OXONONANOATE InChIKey GUAHPAJOXVYFON-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +8-APO-BETA-CAROTENOL SMILE C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H42O 0 Marvin 26.1 7 2026-09-18 +8-APO-BETA-CAROTENOL InChI InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H42O 0 Marvin 26.1 7 2026-09-18 +8-APO-BETA-CAROTENOL InChIKey YKSARTKNUYWHKA-DOKBYWHISA-N Marvin 26.1 7 2026-09-18 +8-C-glucosyl-flavone SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2C(=O)C([*])=C(Oc12)c1c([*])c([*])c([*])c([*])c1[*] C21H13O9 -1 Marvin 26.1 7 2026-09-18 +8-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +8-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 +8-HDoHE InChIKey ZHBVYDMSPDDAKE-VTIZNUJUSA-M Marvin 26.1 7 2026-09-18 +8-HEPE SMILE CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +8-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +8-HEPE InChIKey WLOUCHKFBGGNEB-GXIKJMEPSA-M Marvin 26.1 7 2026-09-18 +8-HETE SMILE CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +8-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +8-HETE InChIKey NLUNAYAEIJYXRB-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 +8-HETrE SMILE CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +8-HETrE InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13+ C20H33O3 -1 Marvin 26.1 7 2026-09-18 +8-HETrE InChIKey SKIQVURLERJJCK-SFULQBOPSA-M Marvin 26.1 7 2026-09-18 +8-HPETE SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +8-HPETE InChIKey QQUFCXFFOZDXLA-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 +8-HPODE SMILE CCCCC\C=C/C\C=C/C(CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +8-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11- C18H31O4 -1 Marvin 26.1 7 2026-09-18 +8-HPODE InChIKey RGJSGXNKRWWCOQ-BKIWZHBDSA-M Marvin 26.1 7 2026-09-18 +8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 +8-HYDROXYQUINOLINE SMILE Oc1cccc2cccnc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 +8-HYDROXYQUINOLINE InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 +8-HYDROXYQUINOLINE InChIKey MCJGNVYPOGVAJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +8-Hydroxyfurocoumarins SMILE Oc1c2OC(=O)C([*])=C([*])c2c([*])c2c([*])c([*])oc12 C11HO4 0 Marvin 26.1 7 2026-09-18 +8-Methoxyfurocoumarins SMILE COc1c2OC(=O)C([*])=C([*])c2c([*])c2c([*])c([*])oc12 C12H3O4 0 Marvin 26.1 7 2026-09-18 +8-Methyl-3-Oxo-Decanoyl-ACPs SMILE CC[C@H](C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +8-Methyl-3-Oxononanoyl-ACPs SMILE CC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +8-Methyl-Dec-2-enoyl-ACPs SMILE CC[C@H](C)CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +8-Methyl-Non-2-enoyl-ACPs SMILE CC(C)CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +8-Methyldecanoyl-ACPs SMILE CC[C@H](C)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O9PS 0 Marvin 26.1 7 2026-09-18 +8-Methyldemethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2c(C)cccc2C1=O C16H15O2 0 Marvin 26.1 7 2026-09-18 +8-Methylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2c(C)cccc2C1=O C17H17O2 0 Marvin 26.1 7 2026-09-18 +8-Methylnonanoyl-ACPs SMILE CC(C)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +8-OXOCOFORMYCIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O5 0 Marvin 26.1 7 2026-09-18 +8-OXOCOFORMYCIN InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8-,9-,11-/m1/s1 C11H14N4O5 0 Marvin 26.1 7 2026-09-18 +8-OXOCOFORMYCIN InChIKey KTJBZZQXMDSXRU-PNHWDRBUSA-N Marvin 26.1 7 2026-09-18 +8-Oxo-dGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +8-Oxo-dGTP InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +8-Oxo-dGTP InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 +8-SELENO-OCTANOATE SMILE [O-]C(=O)CCCCCCC[SeH] C8H15O2Se -1 Marvin 26.1 7 2026-09-18 +8-SELENO-OCTANOATE InChI InChI=1S/C8H16O2Se/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 C8H15O2Se -1 Marvin 26.1 7 2026-09-18 +8-SELENO-OCTANOATE InChIKey ACMOVNIKRZBUSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +8-THIO-OCTANOATE SMILE [O-]C(=O)CCCCCCCS C8H15O2S -1 Marvin 26.1 7 2026-09-18 +8-THIO-OCTANOATE InChI InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 C8H15O2S -1 Marvin 26.1 7 2026-09-18 +8-THIO-OCTANOATE InChIKey FYEMIKRWWMYBFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +8-hydroxy-dADP SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +8-hydroxy-dADP InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +8-hydroxy-dADP InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +8-hydroxy-dGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +8-hydroxy-dGTP InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +8-hydroxy-dGTP InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 +8-methyl-3-oxononanoyl-ACP SMILE CC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +8-oxo-dADP SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +8-oxo-dADP InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +8-oxo-dADP InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +8C-Glc-2-hydroxyeriodictyol SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CC(=O)c2ccc(O)c(O)c2)c1O C21H22O12 0 Marvin 26.1 7 2026-09-18 +8C-Glc-2-hydroxyeriodictyol InChI InChI=1S/C21H22O12/c22-6-14-17(29)19(31)20(32)21(33-14)16-13(28)5-12(27)15(18(16)30)11(26)4-9(24)7-1-2-8(23)10(25)3-7/h1-3,5,14,17,19-23,25,27-32H,4,6H2/t14-,17-,19+,20-,21+/m1/s1 C21H22O12 0 Marvin 26.1 7 2026-09-18 +8C-Glc-2-hydroxyeriodictyol InChIKey XAPBOCJASKMWEF-VJXVFPJBSA-N Marvin 26.1 7 2026-09-18 +8FE-7S SMILE [*]S1[Fe]23S4[Fe](S5[Fe]([*])([*])S2[Fe]45[*])S([*])[Fe]24S5[Fe]6([*])S7[Fe]5([*])S32[Fe]17S46 Fe8H8S9 0 Marvin 26.1 7 2026-09-18 +9--OR-1016-DIHYDROXYPALMITATE SMILE OCCCCCCC(O)CCCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 +9--OR-1016-DIHYDROXYPALMITATE InChI InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 +9--OR-1016-DIHYDROXYPALMITATE InChIKey VJZBXAQGWLMYMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +9-CIS11-TRANS-OCTADECADIENOATE SMILE CCCCCC\C=C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 +9-CIS11-TRANS-OCTADECADIENOATE InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 +9-CIS11-TRANS-OCTADECADIENOATE InChIKey JBYXPOFIGCOSSB-GOJKSUSPSA-M Marvin 26.1 7 2026-09-18 +9-Decenoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +9-Decynoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC#C C24H40N3O9PS 0 Marvin 26.1 7 2026-09-18 +9-HEPE SMILE CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +9-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,11-9-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +9-HEPE InChIKey OXOPDAZWPWFJEW-IMCWFPBLSA-M Marvin 26.1 7 2026-09-18 +9-HETE SMILE CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +9-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 +9-HETE InChIKey KATOYYZUTNAWSA-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 +9-HODE SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +9-HODE InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H31O3 -1 Marvin 26.1 7 2026-09-18 +9-HODE InChIKey NPDSHTNEKLQQIJ-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 +9-HOTrE SMILE CC\C=C/C\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +9-HOTrE InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 +9-HOTrE InChIKey RIGGEAZDTKMXSI-CUHSZNQNSA-M Marvin 26.1 7 2026-09-18 +9-HPETE SMILE CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +9-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 +9-HPETE InChIKey LIYCOTUUWOESJK-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 +9-HPODE SMILE CCCCC\C=C/C=C/C(CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +9-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+ C18H31O4 -1 Marvin 26.1 7 2026-09-18 +9-HPODE InChIKey JGUNZIWGNMQSBM-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 +9-Hydroxynonanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCO C23H42N3O10PS 0 Marvin 26.1 7 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UBPVOHPZRZIJHM-WOUKDFQISA-N Marvin 26.1 7 2026-09-18 +ACIFLUORFEN SMILE [O-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C14H6ClF3NO5 -1 Marvin 26.1 7 2026-09-18 +ACIFLUORFEN InChI InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/p-1 C14H6ClF3NO5 -1 Marvin 26.1 7 2026-09-18 +ACIFLUORFEN InChIKey NUFNQYOELLVIPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ACP-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ACROLEIN SMILE C=CC=O C3H4O 0 Marvin 26.1 7 2026-09-18 +ACROLEIN InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 C3H4O 0 Marvin 26.1 7 2026-09-18 +ACROLEIN InChIKey HGINCPLSRVDWNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ACRYLAMIDE SMILE OC(=[NH2+])C=C C3H6NO 1 Marvin 26.1 7 2026-09-18 +ACRYLAMIDE InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/p+1 C3H6NO 1 Marvin 26.1 7 2026-09-18 +ACRYLAMIDE InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +ACRYLATE SMILE [O-]C(=O)C=C C3H3O2 -1 Marvin 26.1 7 2026-09-18 +ACRYLATE InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 +ACRYLATE InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ACRYLONITRILE SMILE C=CC#N C3H3N 0 Marvin 26.1 7 2026-09-18 +ACRYLONITRILE InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C3H3N 0 Marvin 26.1 7 2026-09-18 +ACRYLONITRILE InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ACRYLYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +ACRYLYL-COA InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 +ACRYLYL-COA InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +ACTINOMYCIN SMILE CC1=C2Oc3c(C)ccc(C(=O)N[*])c3N=C2C(C(=O)N[*])=C(N)C1=O C16H12N4O4 0 Marvin 26.1 7 2026-09-18 +ACTINOMYCIN-D SMILE CC(C)[C@H]1N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O C62H83N12O16 -3 Marvin 26.1 7 2026-09-18 +ACTINOMYCIN-D InChI InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/p-3/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1 C62H83N12O16 -3 Marvin 26.1 7 2026-09-18 +ACTINOMYCIN-D InChIKey RJURFGZVJUQBHK-IIXSONLDSA-K Marvin 26.1 7 2026-09-18 +ACTINOMYCINIC-MONOLACTONE SMILE CC(C)[C@@H](N=C([O-])[C@H](N=C([O-])C1=C(N)C(=O)C(C)=C2Oc3c(C)ccc(C(O)=N[C@H]4[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]5CCCN5C(=O)[C@H](N=C4[O-])C(C)C)c3N=C12)C(C)O)C(=O)N1CCC[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C([O-])=O C62H84N12O17 -4 Marvin 26.1 7 2026-09-18 +ACTINOMYCINIC-MONOLACTONE InChI InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/p-4/t33?,34-,36+,37+,42-,43-,44-,45+,48+,49+/m1/s1 C62H84N12O17 -4 Marvin 26.1 7 2026-09-18 +ACTINOMYCINIC-MONOLACTONE InChIKey RWUXYUFLKBITPJ-SRJGHJCNSA-J Marvin 26.1 7 2026-09-18 +ACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +ACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +ACYL-SN-GLYCEROL-3P SMILE O[C@H](COC([*])=O)COP([O-])([O-])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 +ACYL1-6GALBETA1-3ACYL2GRO SMILE O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C12H15O11 0 Marvin 26.1 7 2026-09-18 +ACYLCHLORIDE SMILE ClC([*])=O CClO 0 Marvin 26.1 7 2026-09-18 +ACYLDOLICHOL SMILE C[C@H](CCOC([*])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C81H131O2 0 Marvin 26.1 7 2026-09-18 +ADENINE SMILE Nc1nc[nH]c2ncnc12 C5H5N5 0 Marvin 26.1 7 2026-09-18 +ADENINE InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C5H5N5 0 Marvin 26.1 7 2026-09-18 +ADENINE InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ADENOSINE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H14N5O4 1 Marvin 26.1 7 2026-09-18 +ADENOSINE InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O4 1 Marvin 26.1 7 2026-09-18 +ADENOSINE InChIKey OIRDTQYFTABQOQ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +ADENOSINE-5-CARBOXAMIDE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=N C10H12N6O4 0 Marvin 26.1 7 2026-09-18 +ADENOSINE-5-CARBOXAMIDE InChI InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1 C10H12N6O4 0 Marvin 26.1 7 2026-09-18 +ADENOSINE-5-CARBOXAMIDE InChIKey BLMHAOGGJQDPLX-LKCKTBJASA-N Marvin 26.1 7 2026-09-18 +ADENOSINE5TRIPHOSPHO5ADENOSINE SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 +ADENOSINE5TRIPHOSPHO5ADENOSINE InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 +ADENOSINE5TRIPHOSPHO5ADENOSINE InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 +ADENOSINE_DIPHOSPHATE_RIBOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +ADENOSINE_DIPHOSPHATE_RIBOSE InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +ADENOSINE_DIPHOSPHATE_RIBOSE InChIKey SRNWOUGRCWSEMX-TYASJMOZSA-M Marvin 26.1 7 2026-09-18 +ADENOSYL-HOMO-CYS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 +ADENOSYL-HOMO-CYS InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 +ADENOSYL-HOMO-CYS InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 +ADENOSYL-P4 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 +ADENOSYL-P4 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 +ADENOSYL-P4 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-18 +ADENOSYLCOBALAMIN SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBALAMIN InChI InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59+,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBALAMIN InChIKey ZIHHMGTYZOSFRC-DOBZORSKSA-M Marvin 26.1 7 2026-09-18 +ADENOSYLCOBALAMIN-5-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBALAMIN-5-P InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBALAMIN-5-P InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE InChIKey KQZHSHCNBBCLJA-QMUWONGRSA-L Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE-GDP SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE-GDP InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE-GDP InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE-P InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 +ADENOSYLCOBINAMIDE-P InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-18 +ADENYLOSUCC SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 +ADENYLOSUCC InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5-,6+,9+,10+,13+/m0/s1 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 +ADENYLOSUCC InChIKey OFBHPPMPBOJXRT-VWJPMABRSA-J Marvin 26.1 7 2026-09-18 +ADIPATE SMILE [O-]C(=O)CCCCC([O-])=O C6H8O4 -2 Marvin 26.1 7 2026-09-18 +ADIPATE InChI InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2 C6H8O4 -2 Marvin 26.1 7 2026-09-18 +ADIPATE InChIKey WNLRTRBMVRJNCN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +ADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +ADP InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +ADP InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +ADP-Aldoses SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C10H13N5O10P2 -1 Marvin 26.1 7 2026-09-18 +ADP-D-GLUCOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +ADP-D-GLUCOSE InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +ADP-D-GLUCOSE InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-18 +ADP-D-GLYCERO-D-MANNO-HEPTOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +ADP-D-GLYCERO-D-MANNO-HEPTOSE InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +ADP-D-GLYCERO-D-MANNO-HEPTOSE InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-18 +ADP-D-ribosyl-nitrogen-reductases SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H34N9O14P2 1 Marvin 26.1 7 2026-09-18 +ADP-L-GLYCERO-D-MANNO-HEPTOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +ADP-L-GLYCERO-D-MANNO-HEPTOSE InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +ADP-L-GLYCERO-D-MANNO-HEPTOSE InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-18 +ADP-MANNOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +ADP-MANNOSE InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +ADP-MANNOSE InChIKey WFPZSXYXPSUOPY-RYRBFGMPSA-M Marvin 26.1 7 2026-09-18 +ADP-SUGARS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C10H13N5O10P2 -1 Marvin 26.1 7 2026-09-18 +ADT SMILE [NH2+]=C1NCCCS1 C4H9N2S 1 Marvin 26.1 7 2026-09-18 +ADT InChI InChI=1S/C4H8N2S/c5-4-6-2-1-3-7-4/h1-3H2,(H2,5,6)/p+1 C4H9N2S 1 Marvin 26.1 7 2026-09-18 +ADT InChIKey PQXQEOIFIUJLIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +AEROBACTIN SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 +AEROBACTIN InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 +AEROBACTIN InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-18 +AG+ SMILE [Ag+] Ag 1 Marvin 26.1 7 2026-09-18 +AG+ InChI InChI=1S/Ag/q+1 Ag 1 Marvin 26.1 7 2026-09-18 +AG+ InChIKey FOIXSVOLVBLSDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +AG2SO4 SMILE [Ag+].[Ag+].[O-]S([O-])(=O)=O Ag2O4S 0 Marvin 26.1 7 2026-09-18 +AG2SO4 InChI InChI=1S/2Ag.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 Ag2O4S 0 Marvin 26.1 7 2026-09-18 +AG2SO4 InChIKey YPNVIBVEFVRZPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +AGARITINE SMILE [NH3+][C@@H](CCC([O-])=NNc1ccc(CO)cc1)C([O-])=O C12H16N3O4 -1 Marvin 26.1 7 2026-09-18 +AGARITINE InChI InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/p-1/t10-/m0/s1 C12H16N3O4 -1 Marvin 26.1 7 2026-09-18 +AGARITINE InChIKey SRSPQXBFDCGXIZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +AGMATHINE SMILE NC(=[NH2+])NCCCC[NH3+] C5H16N4 2 Marvin 26.1 7 2026-09-18 +AGMATHINE InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C5H16N4 2 Marvin 26.1 7 2026-09-18 +AGMATHINE InChIKey QYPPJABKJHAVHS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +AICAR SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 +AICAR InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 +AICAR InChIKey NOTGFIUVDGNKRI-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +ALA-GLY SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +ALA-GLY InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +ALA-GLY InChIKey CXISPYVYMQWFLE-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +ALA-GLY-ALA-GLY SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=N[C@@H](C)C([O-])=NCC([O-])=O C10H15N4O5 -3 Marvin 26.1 7 2026-09-18 +ALA-GLY-ALA-GLY InChI InChI=1S/C10H18N4O5/c1-5(11)9(18)12-3-7(15)14-6(2)10(19)13-4-8(16)17/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/p-3/t5-,6-/m0/s1 C10H15N4O5 -3 Marvin 26.1 7 2026-09-18 +ALA-GLY-ALA-GLY InChIKey VWEWCZSUWOEEFM-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +ALA-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +ALANYL-POLYGLYCEROLPHOSPHATE SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO[*])COP([O-])(=O)O[*] C6H12NO7P 0 Marvin 26.1 7 2026-09-18 +ALBENDAZOLE SMILE CCCSc1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O2S 0 Marvin 26.1 7 2026-09-18 +ALBENDAZOLE InChI InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O2S 0 Marvin 26.1 7 2026-09-18 +ALBENDAZOLE InChIKey HXHWSAZORRCQMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALBENDAZOLE-S-OXIDE SMILE CCCS(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +ALBENDAZOLE-S-OXIDE InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +ALBENDAZOLE-S-OXIDE InChIKey VXTGHWHFYNYFFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALDOSTERONE SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O C21H28O5 0 Marvin 26.1 7 2026-09-18 +ALDOSTERONE InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 +ALDOSTERONE InChIKey PQSUYGKTWSAVDQ-ZVIOFETBSA-N Marvin 26.1 7 2026-09-18 +ALENDRONATE SMILE [NH3+]CCCC(O)(P(O)([O-])=O)P(O)([O-])=O C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 +ALENDRONATE InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 +ALENDRONATE InChIKey OGSPWJRAVKPPFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ALGINATE SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[*])[C@H](O)[C@@H]5O)C([O-])=O)[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O[C@H]1O[*])C([O-])=O C30H35O31 -5 Marvin 26.1 7 2026-09-18 +ALIZARIN SMILE Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O C14H8O4 0 Marvin 26.1 7 2026-09-18 +ALIZARIN InChI InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H C14H8O4 0 Marvin 26.1 7 2026-09-18 +ALIZARIN InChIKey RGCKGOZRHPZPFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALKYL-CINNAMATE SMILE [*]OC(=O)\C=C\c1ccccc1 C9H7O2 0 Marvin 26.1 7 2026-09-18 +ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC[*] C6H15NO6P 0 Marvin 26.1 7 2026-09-18 +ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-18 +ALL-TRANS-HEXAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +ALL-TRANS-HEXAPRENYL-DIPHOSPHATE InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +ALL-TRANS-HEXAPRENYL-DIPHOSPHATE InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-18 +ALL-TRANS-PENTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +ALL-TRANS-PENTAPRENYL-DIPHOSPHATE InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +ALL-TRANS-PENTAPRENYL-DIPHOSPHATE InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-18 +ALLANTOATE SMILE [O-]C(=[NH2+])NC(NC([O-])=[NH2+])C([O-])=O C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 +ALLANTOATE InChI InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 +ALLANTOATE InChIKey NUCLJNSWZCHRKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ALLANTOIN SMILE [O-]C(=[NH2+])NC1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +ALLANTOIN InChIKey POJWUDADGALRAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ALLO-THR SMILE CC(O)C([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +ALLO-THR InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 +ALLO-THR InChIKey AYFVYJQAPQTCCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALLOCRYPTOPINE SMILE COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC C21H23NO5 0 Marvin 26.1 7 2026-09-18 +ALLOCRYPTOPINE InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 C21H23NO5 0 Marvin 26.1 7 2026-09-18 +ALLOCRYPTOPINE InChIKey HYBRYAPKQCZIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALLOLACTOSE SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +ALLOLACTOSE InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +ALLOLACTOSE InChIKey DLRVVLDZNNYCBX-VDGMBKLFSA-N Marvin 26.1 7 2026-09-18 +ALLOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +ALLOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +ALLOSE InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 +ALLYL-ALCOHOL SMILE OCC=C C3H6O 0 Marvin 26.1 7 2026-09-18 +ALLYL-ALCOHOL InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C3H6O 0 Marvin 26.1 7 2026-09-18 +ALLYL-ALCOHOL InChIKey XXROGKLTLUQVRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALLYLTHIOUREA SMILE [S-]C(=[NH2+])NCC=C C4H8N2S 0 Marvin 26.1 7 2026-09-18 +ALLYLTHIOUREA InChI InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) C4H8N2S 0 Marvin 26.1 7 2026-09-18 +ALLYLTHIOUREA InChIKey HTKFORQRBXIQHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ALLYSINE SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +ALLYSINE InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +ALLYSINE InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D- SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H19O10 0 Marvin 26.1 7 2026-09-18 +ALPHA-ACIDS SMILE CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C17H20O5 -1 Marvin 26.1 7 2026-09-18 +ALPHA-AMINOPHENYL-GLYOXYLATE SMILE Nc1ccccc1C(=O)C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +ALPHA-AMINOPHENYL-GLYOXYLATE InChI InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +ALPHA-AMINOPHENYL-GLYOXYLATE InChIKey MQMWPBBDMIYYMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ALPHA-ANDROSTAN-3BETA17BETA-DIOL SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 +ALPHA-ANDROSTAN-3BETA17BETA-DIOL InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +ALPHA-ANDROSTAN-3BETA17BETA-DIOL InChIKey CBMYJHIOYJEBSB-YSZCXEEOSA-N Marvin 26.1 7 2026-09-18 +ALPHA-CYCLOPIAZONATE SMILE C\C([O-])=C1/C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 +ALPHA-CYCLOPIAZONATE InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1 C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 +ALPHA-CYCLOPIAZONATE InChIKey CNZIQHGDUXRUJS-PTNHGACKSA-M Marvin 26.1 7 2026-09-18 +ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO SMILE OC[C@H]1OC2(COC3(CO2)O[C@H](CO)C(O)[C@@H]3O)[C@@H](O)C1O C12H20O10 0 Marvin 26.1 7 2026-09-18 +ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO InChI InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7?,8?,9+,10+,11?,12?/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-18 +ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO InChIKey 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OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE InChIKey RJDBNSZFZDWPFL-SAYMMRJXSA-K Marvin 26.1 7 2026-09-18 +ALPHA-D-MANNOSYLCHITOBIO SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C102H166N2O22P2 -4 Marvin 26.1 7 2026-09-18 +ALPHA-D-MANNOSYLCHITOBIO InChI 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InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 +AMINO-HYDROXYMETHYL-METHYL-PYR-P InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 +AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 +AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +AMINO-IMIDAZOLE SMILE Nc1c[nH+]c[nH]1 C3H6N3 1 Marvin 26.1 7 2026-09-18 +AMINO-IMIDAZOLE InChI InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/p+1 C3H6N3 1 Marvin 26.1 7 2026-09-18 +AMINO-IMIDAZOLE InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE SMILE OCC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE InChIKey CQQNNQTXUGLUEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +AMINO-OXOBUT SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +AMINO-OXOBUT InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 +AMINO-OXOBUT InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +AMINO-PARATHION SMILE CCOP(=S)(OCC)Oc1ccc(N)cc1 C10H16NO3PS 0 Marvin 26.1 7 2026-09-18 +AMINO-PARATHION InChI InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 C10H16NO3PS 0 Marvin 26.1 7 2026-09-18 +AMINO-PARATHION InChIKey XIZOTXGJXSTQDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO C9H16N4O6 0 Marvin 26.1 7 2026-09-18 +AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE InChI InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C9H16N4O6 0 Marvin 26.1 7 2026-09-18 +AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE InChIKey XKQZIXVJVUPORE-RPDRRWSUSA-N Marvin 26.1 7 2026-09-18 +AMINOACYL-PHOSPHATIDYLGLYCEROL SMILE [NH3+][C@@H]([*])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H15NO11P 0 Marvin 26.1 7 2026-09-18 +AMINOBUT-CPD SMILE [NH3+]CC(O)CC([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +AMINOBUT-CPD InChI InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 +AMINOBUT-CPD InChIKey YQGDEPYYFWUPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +AMINOHYDROQUINONE SMILE Nc1cc(O)ccc1O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +AMINOHYDROQUINONE InChI InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +AMINOHYDROQUINONE InChIKey SBXKRBZKPQBLOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +AMINOMALONATE SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +AMINOMALONATE InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +AMINOMALONATE InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +AMINOMETHYLDIHYDROLIPOYL-GCVH SMILE [NH3+]CSCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C15H31N3O2S2 2 Marvin 26.1 7 2026-09-18 +AMMONIA SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-18 +AMMONIA InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-18 +AMMONIA InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +AMMONIUM SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-18 +AMMONIUM InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-18 +AMMONIUM InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +AMP InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +AMP InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +AMP-LYSINE SMILE COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)N=C(C)[O-] C19H29N7O9P -1 Marvin 26.1 7 2026-09-18 +AMP-LYSINE InChI InChI=1S/C19H30N7O9P/c1-10(27)25-11(19(30)33-2)5-3-4-6-24-36(31,32)34-7-12-14(28)15(29)18(35-12)26-9-23-13-16(20)21-8-22-17(13)26/h8-9,11-12,14-15,18,28-29H,3-7H2,1-2H3,(H,25,27)(H2,20,21,22)(H2,24,31,32)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H29N7O9P -1 Marvin 26.1 7 2026-09-18 +AMP-LYSINE InChIKey AFMFBMLZLNTTTL-URQYDQELSA-M Marvin 26.1 7 2026-09-18 +AMP-MOR SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N2CCOCC2)[C@@H](O)[C@H]1O C14H21N6O7P 0 Marvin 26.1 7 2026-09-18 +AMP-MOR InChI InChI=1S/C14H21N6O7P/c15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 C14H21N6O7P 0 Marvin 26.1 7 2026-09-18 +AMP-MOR InChIKey XXDDQPLHHUHJOU-IDTAVKCVSA-N Marvin 26.1 7 2026-09-18 +AMP-NH2 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +AMP-NH2 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +AMP-NH2 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +AN-ALPHA-L-FUCOSIDE SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +ANDROST4ENE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 +ANDROST4ENE InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +ANDROST4ENE InChIKey AEMFNILZOJDQLW-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 +ANDROSTAN-3-ALPHA17-BETA-DIOL SMILE C[C@]12CC[C@H]3[C@@H](CCC4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 +ANDROSTAN-3-ALPHA17-BETA-DIOL InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +ANDROSTAN-3-ALPHA17-BETA-DIOL InChIKey CBMYJHIOYJEBSB-JBDJBKRMSA-N Marvin 26.1 7 2026-09-18 +ANDROSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 +ANDROSTERONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 +ANDROSTERONE InChIKey QGXBDMJGAMFCBF-HLUDHZFRSA-N Marvin 26.1 7 2026-09-18 +ANHYDROTETRACYCLINE SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-18 +ANHYDROTETRACYCLINE InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-18 +ANHYDROTETRACYCLINE InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-18 +ANILIDE SMILE [*]C(=O)Nc1ccccc1 C7H6NO 0 Marvin 26.1 7 2026-09-18 +ANILINE SMILE Nc1ccccc1 C6H7N 0 Marvin 26.1 7 2026-09-18 +ANILINE InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 C6H7N 0 Marvin 26.1 7 2026-09-18 +ANILINE InChIKey PAYRUJLWNCNPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ANTHOCYANIDIN-3-O-D-GLUCOSIDE SMILE OC[C@H]1OC(Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H18O10 0 Marvin 26.1 7 2026-09-18 +ANTHRANILATE SMILE Nc1ccccc1C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +ANTHRANILATE InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +ANTHRANILATE InChIKey RWZYAGGXGHYGMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ANTIMONITE SMILE O.O.O.[SbH3] H3O3Sb 0 Marvin 26.1 7 2026-09-18 +ANTIMONITE InChI InChI=1S/3H2O.Sb.3H/h3*1H2;;;; H3O3Sb 0 Marvin 26.1 7 2026-09-18 +ANTIMONITE InChIKey YIYNTONVRYXBQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +AON-Lys-Protein SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3 2 Marvin 26.1 7 2026-09-18 +AP-Site-Created SMILE O[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C5H8O11P2 -2 Marvin 26.1 7 2026-09-18 +APIGENIN SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +APIGENIN InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 +APIGENIN InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 +APIGENIN-7-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 +APIGENIN-7-O-BETA-D-GLUCOSIDE InChI InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 +APIGENIN-7-O-BETA-D-GLUCOSIDE InChIKey KMOUJOKENFFTPU-QNDFHXLGSA-M Marvin 26.1 7 2026-09-18 +APIGENIN-7-O-NEOHESPERIDOSIDE SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H29O14 -1 Marvin 26.1 7 2026-09-18 +APIGENIN-7-O-NEOHESPERIDOSIDE InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H29O14 -1 Marvin 26.1 7 2026-09-18 +APIGENIN-7-O-NEOHESPERIDOSIDE InChIKey RPMNUQRUHXIGHK-PYXJVEIZSA-M Marvin 26.1 7 2026-09-18 +APO-CITRATE-LYASE SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +APS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 +APS InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 +APS InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +AQUACOBIIIALAMIN SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 +AQUACOBIIIALAMIN InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 +AQUACOBIIIALAMIN InChIKey YOZNUFWCRFCGIH-WZHZPDAFSA-L Marvin 26.1 7 2026-09-18 +ARABINOSE SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +ARABINOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +ARABINOSE InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N Marvin 26.1 7 2026-09-18 +ARABINOSE-5P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +ARABINOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +ARABINOSE-5P InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 +ARACHIDIC_ACID SMILE CCCCCCCCCCCCCCCCCCCC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-18 +ARACHIDIC_ACID InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-18 +ARACHIDIC_ACID InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ARACHIDONIC_ACID SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O2 -1 Marvin 26.1 7 2026-09-18 +ARACHIDONIC_ACID InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15- C20H31O2 -1 Marvin 26.1 7 2026-09-18 +ARACHIDONIC_ACID InChIKey YZXBAPSDXZZRGB-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +ARACHIDONYL-COA SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +ARACHIDONYL-COA InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +ARACHIDONYL-COA InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-18 +ARCB-MONOMER SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +ARG SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +ARG InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +ARG InChIKey ODKSFYDXXFIFQN-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +ARG-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +ARGININE-METHYL-ESTER SMILE COC(=O)C([NH3+])CCCNC(N)=[NH2+] C7H18N4O2 2 Marvin 26.1 7 2026-09-18 +ARGININE-METHYL-ESTER InChI InChI=1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+2 C7H18N4O2 2 Marvin 26.1 7 2026-09-18 +ARGININE-METHYL-ESTER InChIKey ZDLDXNCMJBOYJV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +ARISTOLOCHENE SMILE C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +ARISTOLOCHENE InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +ARISTOLOCHENE InChIKey YONHOSLUBQJXPR-NFAWXSAZSA-N Marvin 26.1 7 2026-09-18 +ARSENATE SMILE O[As]([O-])([O-])=O AsHO4 -2 Marvin 26.1 7 2026-09-18 +ARSENATE InChI InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 AsHO4 -2 Marvin 26.1 7 2026-09-18 +ARSENATE InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +AS+5 SMILE [As+5] As 5 Marvin 26.1 7 2026-09-18 +AS+5 InChI InChI=1S/As/q+5 As 5 Marvin 26.1 7 2026-09-18 +AS+5 InChIKey HAYXDMNJJFVXCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ASCORBATE SMILE OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 +ASCORBATE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +ASCORBATE InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-M Marvin 26.1 7 2026-09-18 +ASN SMILE [NH3+][C@@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +ASN InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +ASN InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +ASN-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +ASP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +ASPARAGUSATE SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 +ASPARAGUSATE InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 +ASPARAGUSATE InChIKey AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ASPARTYL-ASX-TRNAS SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 +ASPULVINONE-E SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 +ASPULVINONE-E InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-18 +ASPULVINONE-E InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-18 +ASPULVINONE-H SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-18 +ASPULVINONE-H InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-18 +ASPULVINONE-H InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-18 +ASX-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +ATABRINE SMILE CC[NH+](CC)CCCC(C)N=C1c2ccc(Cl)cc2Nc2ccc(OC)cc12 C23H31ClN3O 1 Marvin 26.1 7 2026-09-18 +ATABRINE InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/p+1 C23H31ClN3O 1 Marvin 26.1 7 2026-09-18 +ATABRINE InChIKey GPKJTRJOBQGKQK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +ATP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +ATP InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +ATP InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +ATPGAMMAS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 +ATPGAMMAS InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 +ATPGAMMAS InChIKey NLTUCYMLOPLUHL-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +ATRAZINE SMILE CC[NH+]=C1NC([N-]C(Cl)=N1)=[NH+]C(C)C C8H15ClN5 1 Marvin 26.1 7 2026-09-18 +ATRAZINE InChI InChI=1S/C8H13ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-,10,11,12,13,14)/q-1/p+2 C8H15ClN5 1 Marvin 26.1 7 2026-09-18 +ATRAZINE InChIKey LFYMQTRQLHZFFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +ATROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +ATROPINE InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C17H24NO3 1 Marvin 26.1 7 2026-09-18 +ATROPINE InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O Marvin 26.1 7 2026-09-18 +AZIRIDINE SMILE C1C[NH2+]1 C2H6N 1 Marvin 26.1 7 2026-09-18 +AZIRIDINE InChI InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 +AZIRIDINE InChIKey NOWKCMXCCJGMRR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +Ac2PIM2 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H](O[C@H]3O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C25H34O25P -1 Marvin 26.1 7 2026-09-18 +Ac2PIM6 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C49H74O45P -1 Marvin 26.1 7 2026-09-18 +AcDMPT-L-Alanyl-L-Alanyl-PhsC SMILE C[C@H](NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H45N6O14P2S -1 Marvin 26.1 7 2026-09-18 +AcDMPT-L-Alanyl-L-Leucyl-PhsC SMILE CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H51N6O14P2S -1 Marvin 26.1 7 2026-09-18 +AcDMPT-L-Alanyl-PhsB SMILE C[C@H](NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N5O13P2S -1 Marvin 26.1 7 2026-09-18 +AcDMPT-PhsA SMILE CC(=O)N[C@@H](CCP([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H35N4O12P2S -1 Marvin 26.1 7 2026-09-18 +AcPIM3 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C30H45O29P -1 Marvin 26.1 7 2026-09-18 +AcPIM4 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C36H55O34P -1 Marvin 26.1 7 2026-09-18 +AcPIM5 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C42H65O39P -1 Marvin 26.1 7 2026-09-18 +AcPIM6 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C48H75O44P -1 Marvin 26.1 7 2026-09-18 +Acetan SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@@H]5O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]9[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]%10COC(C)=O)[C@H](O)[C@H]9O[C@H]9O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]9O[C@@H]9O[C@@H]([C@@H](O[C@H]%10O[C@H](CO[C@@H]%11O[C@H](CO[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)C([O-])=O)O[C@@H]8COC(C)=O)[C@H](O)[C@H]7O[C@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO[C@@H]9O[C@H](CO[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C([O-])=O)O[C@@H]6COC(C)=O)O[C@H](CO)[C@H]5O[*])O[C@@H]4C([O-])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C138H213O112 -3 Marvin 26.1 7 2026-09-18 +Acetate-esters SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +Acetic-Esters SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +Acetoacetyl-ACP SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Acetoacetyl-ACPs SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Acetoacetyl-CurA-ACPI-Domain SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Acetoacetyl-PKS SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Acetoacetyl-TYPE-I-FAS-ACP SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Acetoin-Dehydrogenase-E2-Dihydrolipoate SMILE SCCC(S)CCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 +Acetoin-Dehydrogenase-E2-Lipoate SMILE [*]CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 +Acetoin-Dehydrogenase-E2-acetyl-DH-lipoyl SMILE CC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C17H31N2O3S2 1 Marvin 26.1 7 2026-09-18 +Acetyl-BryU-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acetyl-CoA-carboxylase-phosphate SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Acetyl-CoA-carboxylases SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Acetyl-CoA-carboxylases-L-phosphoserine SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Acetyl-CoA-carboxylases-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Acetyl-CurA-ACPL-Domain SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acetyl-CurB SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acetyl-PKS SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acetyl-PedN-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acetyl-TYPE-I-FAS-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acetyl-methanofurans SMILE CC(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O)cc2)co1 C26H32N4O9 -1 Marvin 26.1 7 2026-09-18 +Acetylated-Acetyl-Acceptors SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +Acetylated-Alginate SMILE CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[*])O[C@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@H]1C([O-])=O)C([O-])=O C34H39O33 -5 Marvin 26.1 7 2026-09-18 +Acetylated-Glucuronoxylan SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O[*])[C@H](OC([O-])=O)[C@H]5O)[C@H](OC([O-])=O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3OC([O-])=O)[C@@H]2OC([O-])=O)O[*])O[C@@H]([C@H]1O)C([O-])=O C36H42O37 -6 Marvin 26.1 7 2026-09-18 +Acetylated-Homogalacturonan SMILE CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](OC(C)=O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C22H25O19 -3 Marvin 26.1 7 2026-09-18 +Acetylated-S18-N-terminal-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 +Acetylated-S5-N-terminal-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 +Acetylenic-Compounds SMILE [*]C#C[*] C2 0 Marvin 26.1 7 2026-09-18 +Acetylxylan SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[*])[C@H](OC([O-])=O)[C@H]3O)[C@H](O)[C@H]2OC([O-])=O)OC[C@H]1O[C@@H]1OC[C@@H](O[*])[C@H](OC([O-])=O)[C@H]1OC([O-])=O C24H28O25 -4 Marvin 26.1 7 2026-09-18 +Acharan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H]([C@@H](O[*])[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] C28H38N2O29S2 -4 Marvin 26.1 7 2026-09-18 +Acharan-L-iduronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@H]1C([O-])=O C14H20NO12 -1 Marvin 26.1 7 2026-09-18 +Aci-Nitro-Compounds SMILE O[N+]([O-])=C([*])[*] CHNO2 0 Marvin 26.1 7 2026-09-18 +Acids SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Actin-With-N-Terminal-DDD SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C12H14N3O9 -2 Marvin 26.1 7 2026-09-18 +Actin-With-N-Terminal-EEE SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H20N3O9 -2 Marvin 26.1 7 2026-09-18 +Actinorhodin-Intermediate-1 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H41N3O16PS -1 Marvin 26.1 7 2026-09-18 +Actinorhodin-Intermediate-2 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N3O16PS 0 Marvin 26.1 7 2026-09-18 +Actinorhodin-Intermediate-3 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H40N3O14PS 0 Marvin 26.1 7 2026-09-18 +Actinorhodin-Intermediate-4 SMILE CC(=O)C1=C(CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Cc2cccc(O)c2C1=O C30H38N3O13PS 0 Marvin 26.1 7 2026-09-18 +Active-2-Hydroxyacyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 +Active-2-Hydroxyacyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 +Active-2-Hydroxyacyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Acyl-CurG SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H39N4O10PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-CurH SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H41N4O9PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-CurI SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H45N4O10PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-CurJ SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H47N4O9PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-CurK SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC\C=C\C=C(/C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H51N4O9PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-CurL SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H57N4O10PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-CurM SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H61N4O11PS2 0 Marvin 26.1 7 2026-09-18 +Acyl-L-Lysines SMILE [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O C7H13N2O3 0 Marvin 26.1 7 2026-09-18 +Acyl-Phosphates SMILE [O-]P([O-])(=O)OC([*])=O CO5P -2 Marvin 26.1 7 2026-09-18 +Acyl-Polyketide-ACP-Domains SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acyl-SO4-CurM SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OS([O-])(=O)=O C38H60N4O14PS3 -1 Marvin 26.1 7 2026-09-18 +Acyl-SfmA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acyl-alanylglycinyl-SfmB SMILE C[C@H](NC([*])=O)C(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H33N5O11PS 0 Marvin 26.1 7 2026-09-18 +Acyl-homoserine-lactones SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3 0 Marvin 26.1 7 2026-09-18 +Acyl-homoserines SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +Acyl-protein-synthetase SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Acyl-protein-thioesters SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +Acylated-Dihydro-Lipoyl-Proteins-Lysine SMILE SC(CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*])CCSC([*])=O C16H28N2O3S2 1 Marvin 26.1 7 2026-09-18 +Acylcholines SMILE C[N+](C)(C)CCOC([*])=O C6H13NO2 1 Marvin 26.1 7 2026-09-18 +Acyloins SMILE OC([*])C([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 +Adenine-34-in-tRNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +Adenine-37-tRNA-Alas SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +Adenine-In-Double-Stranded-RNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +Adenine57-Adenine58-tRNAs SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 +Adenosylcobamide SMILE [C@H]1(CCC(=O)N)[C@](CC(N)=O)(C2=C(C3=[N+]4[C@@]([C@@H]5[NH+]6C7=C(C8=[N+]9C(C(C)(C)[C@@H]8CCC(=O)N)=CC1=[N+]2[Co-3]469([*]O[C@@H]1[C@H](O)[C@H](OP(O[C@H](C)CNC(=O)CC[C@]7(C)[C@H]5CC(N)=O)(=O)[O-])[C@@H](CO)O1)C[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c4c(nc2)c([nH+]cn4)N)O1)C)([C@]([C@@H]3CCC(=O)N)(CC(=O)N)C)C)C)C C63H93CoN16O18P 1 Marvin 26.1 7 2026-09-18 +Adenylated-Sulfur-Carriers-Gly-Gly SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +Adenylated-ThiS-Proteins SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +Adipoyl-ACP-methyl-esters SMILE COC(=O)CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O11PS 0 Marvin 26.1 7 2026-09-18 +Aequorin-dioxetanone SMILE *CC1:C(NC2(CC3:C:C:C(*):C:C:3)OOC2=O):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C20H14Ca3N3O3 6 Marvin 26.1 7 2026-09-18 +Aequorins SMILE *~N1=C(C*)C2=NC(CC3:C:C:C(*):C:C:3)(OO)C(=O)N2C=C1C1:C:C:C(*):C:C:1 C20H14N3O3 0 Marvin 26.1 7 2026-09-18 +Aerobacter-Polysaccharides SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](C[*])[C@@H]3O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO[*])[C@H]1O C26H41O21 -1 Marvin 26.1 7 2026-09-18 +Agarans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O[*])O[C@H]4CO[*])[C@@H]3O[*])O[C@H]2CO[*])[C@H](O[*])[C@@H](O[*])[C@H]1O C24H36O21 0 Marvin 26.1 7 2026-09-18 +Agaro-oligosaccharides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19 0 Marvin 26.1 7 2026-09-18 +Agaroses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19 0 Marvin 26.1 7 2026-09-18 +Ala-ClbB-PKS SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +Ala-tRNA-Pro SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C31H40N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Alanyl-PCP2-AprJ SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +Alcohols SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Aldehydes SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +Aldehydo-D-altrose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Aldehydo-D-altrose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Aldehydo-D-altrose InChIKey GZCGUPFRVQAUEE-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 +Alditols SMILE OCC(O)[*] C2H5O2 0 Marvin 26.1 7 2026-09-18 +Aldonic-Acids SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +Aldopyranoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Aldopyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Aldopyranoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Aldoses SMILE OC([*])C=O C2H3O2 0 Marvin 26.1 7 2026-09-18 +Aldoxime SMILE O\[NH+]=C/[*] CH3NO 1 Marvin 26.1 7 2026-09-18 +Aliphatic-Aldoximes SMILE O\[NH+]=C\[*] CH3NO 1 Marvin 26.1 7 2026-09-18 +Aliphatic-Amides SMILE [*]NC([*])=O CHNO 0 Marvin 26.1 7 2026-09-18 +Aliphatic-Amines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 +Aliphatic-L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Aliphatic-Nitriles SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 +Aliphatic-R-hydroxynitriles SMILE O[C@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 +Aliphatic-S-hydroxynitriles SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 +Aliphatic-Sulfonates SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 +Aliphatic-desulfoglucosinolates SMILE OC[C@H]1O[C@@H](S\C([*])=N/O)[C@H](O)[C@@H](O)[C@@H]1O C7H12NO6S 0 Marvin 26.1 7 2026-09-18 +Aliphatic-glucosinolates SMILE OC[C@H]1O[C@@H](S\C([*])=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C7H11NO9S2 -1 Marvin 26.1 7 2026-09-18 +Alk-2-enals SMILE [*]\C=C\C=O C3H3O 0 Marvin 26.1 7 2026-09-18 +Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Alkanesulfonates SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 +Alkenes SMILE [*]C([*])=C([*])[*] C2 0 Marvin 26.1 7 2026-09-18 +Alkenyl-Thiohydroximate-O-Sulfates SMILE [O-]S(=O)(=O)O\N=C(/[S-])[*]C=C C3H3NO4S2 -2 Marvin 26.1 7 2026-09-18 +Alkyl-4-O-methyl-D-glucopyranuronate SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]1C(=O)O[*] C7H10O7 0 Marvin 26.1 7 2026-09-18 +Alkyl-Hydro-Peroxides SMILE OO[*] HO2 0 Marvin 26.1 7 2026-09-18 +Alkyl-Sulfenates SMILE OSC[*] CH3OS 0 Marvin 26.1 7 2026-09-18 +Alkyl-Sulfinates SMILE [O-]S([*])=O O2S -1 Marvin 26.1 7 2026-09-18 +Alkyl-Thiols SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Alkyl-acetyl-glycero-phosphocholines SMILE CC(=O)O[C@H](COC[*])COP([O-])(=O)OCC[N+](C)(C)C C11H23NO7P 0 Marvin 26.1 7 2026-09-18 +Alkyl-acyl-gly-P-EtOH-amines SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C7H14NO7P 0 Marvin 26.1 7 2026-09-18 +Alkyl-enyl-acyl-gly-P-EtOH-amines SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C8H14NO7P 0 Marvin 26.1 7 2026-09-18 +Alkylamines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 +Alkylated-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4 -4 Marvin 26.1 7 2026-09-18 +All-Amines SMILE [*][N+]([*])([*])[*] N 1 Marvin 26.1 7 2026-09-18 +All-Biopterines SMILE CC(O)C(O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +All-Biopterines InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +All-Biopterines InChIKey LHQIJBMDNUYRAM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +All-apo-ACPs SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +All-holo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinal SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinal InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H28O2 0 Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinal InChIKey QPRQNCDEPWLQRO-DAWLFQHYSA-N Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinol SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinol InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinol InChIKey OBODKGDXEIUEIH-DAWLFQHYSA-N Marvin 26.1 7 2026-09-18 +All-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 +All-trans-Retinyl-Esters SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 +All-trans-retinal-RALBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-18 +Allofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Allofuranose InChIKey AVVWPBAENSWJCB-CBPJZXOFSA-N Marvin 26.1 7 2026-09-18 +AlmF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Alpha-1-2-Branched-Arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](CO[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 +Alpha-1-2-Mannobiose SMILE OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +Alpha-1-2-Mannobiose InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +Alpha-1-2-Mannobiose InChIKey HIWPGCMGAMJNRG-VXSGSMIHSA-N Marvin 26.1 7 2026-09-18 +Alpha-1-3-Branched-Arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2CO[C@@H]2O[C@@H](CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 +Alpha-3-branched-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C36H59O31 0 Marvin 26.1 7 2026-09-18 +Alpha-3-glucosyl-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](OC[C@H]3O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 +Alpha-6-alpha-14-glucans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 +Alpha-6-branched-alpha-14-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C36H59O31 0 Marvin 26.1 7 2026-09-18 +Alpha-Acetylgalactosaminides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +Alpha-Allophycocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Alpha-Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Alpha-Amyloses SMILE OCC1OC(COCC2C(O)C(O)C(CO[*])OC2CO)C(O)C(O)C1C[*] C16H28O10 0 Marvin 26.1 7 2026-09-18 +Alpha-C-phycocyanin-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Alpha-D-Galactosides SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Alpha-D-Glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 +Alpha-D-Glucuronides SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +Alpha-D-Mannosides SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Alpha-D-Talose SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Alpha-D-Talose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Alpha-D-Talose InChIKey WQZGKKKJIJFFOK-URLGYRAOSA-N Marvin 26.1 7 2026-09-18 +Alpha-D-aldose-1-phosphates SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +Alpha-Dystroglycan-glycan-moiety SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[*])[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H]4O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C68H104N3O64P3 -6 Marvin 26.1 7 2026-09-18 +Alpha-Glycosylated-Hydroxymethyl-DNAs SMILE NC1=NC(=O)N(C=C1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C16H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +Alpha-Hexose-1-Phosphates SMILE OCC1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Alpha-Hexose-1-Phosphates InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Alpha-Hexose-1-Phosphates InChIKey HXXFSFRBOHSIMQ-SQHQMROCSA-L Marvin 26.1 7 2026-09-18 +Alpha-L-Arabinosides SMILE O[C@H]1CO[C@@H](O[*])[C@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +Alpha-L-Rhamnosides SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +Alpha-NAD-P SMILE NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C21H26N7O14P2 0 Marvin 26.1 7 2026-09-18 +Alpha-NAD-P-H SMILE NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C21H26N7O14P2 -2 Marvin 26.1 7 2026-09-18 +Alpha-R-phycocyanin-V-PUB SMILE CC(SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Alpha-Trypsin-Chain-2 SMILE CC[C@H](C)[C@H]([NH3+])C([*])=O C6H13NO 1 Marvin 26.1 7 2026-09-18 +Alpha-Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Alpha-Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +Alpha-beta-dihydroxyphytoceramides SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4 0 Marvin 26.1 7 2026-09-18 +Alpha-hydroxydihydroceramides SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)[*] C20H40NO4 0 Marvin 26.1 7 2026-09-18 +Alpha-hydroxynitriles SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 +Alpha-hydroxyphytoceramides SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C20H39NO5 0 Marvin 26.1 7 2026-09-18 +Alpha-lactose SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +Alpha-lactose InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +Alpha-lactose InChIKey GUBGYTABKSRVRQ-XLOQQCSPSA-N Marvin 26.1 7 2026-09-18 +Alpha-linolenoyl-groups SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +Alpha-omega-dicarboxylates SMILE OC(=O)[*]C([O-])=O C2HO4 -1 Marvin 26.1 7 2026-09-18 +Alpha-pinene SMILE CC1=CCC2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 +Alpha-pinene InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +Alpha-pinene InChIKey GRWFGVWFFZKLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Alpha-selinene SMILE CC(=C)C1CCC2(C)CCC=C(C)C2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +Alpha-selinene InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +Alpha-selinene InChIKey OZQAPQSEYFAMCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Alpha-trypsin-chain-1 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([O-])=O C6H14N2O2 1 Marvin 26.1 7 2026-09-18 +Alpha-tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Alpha-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([*])=O C12H15N3O7 -1 Marvin 26.1 7 2026-09-18 +Alternans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[*])[C@@H]1O C24H40O21 0 Marvin 26.1 7 2026-09-18 +AmbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AmbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Amides SMILE [*]N([*])C([*])=O CNO 0 Marvin 26.1 7 2026-09-18 +Amidine SMILE [*]\[NH+]=[*](\[*])N([*])[*] HN2 1 Marvin 26.1 7 2026-09-18 +Aminated-Amine-Donors SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Amino-Acids-20 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-Acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-Ansatrienin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-Chaxamycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-Naphthomycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-Rifamycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-Hydroxybenzoyl-Streptovaricin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Amino-acid-adenylates SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C([NH3+])[*])[C@@H](O)[C@H]1O C12H17N6O8P 1 Marvin 26.1 7 2026-09-18 +Aminomalonyl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +Aminomalonyl-ClbG SMILE N[C@@H](C([O-])=O)C(=O)OC[C@H]([NH2+][*])C([*])=O C6H8N2O5 0 Marvin 26.1 7 2026-09-18 +Aminomalonyl-ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +Aminomalonyl-ClbO-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +Aminomalonyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +Aminomalonyl-Serine-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +Aminopeptidase-Ey-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Aminopeptidase-S-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Aminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H6N2O3 1 Marvin 26.1 7 2026-09-18 +Anabaenopeptilides SMILE CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O[*])c([*])c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(O)CCC(NC(=O)[C@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC=O)[C@@H](C)OC1=O)C2=O C45H60N8O14 0 Marvin 26.1 7 2026-09-18 +Anacardic-Acid SMILE Oc1cccc([*])c1C([O-])=O C7H4O3 -1 Marvin 26.1 7 2026-09-18 +Ansamitocinosides SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC([*])=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 C34H44ClN2O14 0 Marvin 26.1 7 2026-09-18 +Ansamitocins SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC([*])=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 C29H36ClN2O9 0 Marvin 26.1 7 2026-09-18 +Ansamycin-PKS-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AntC-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AntD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AntG-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Anteiso-fatty-acids SMILE CCC(C)[*]C(O)=O C5H10O2 0 Marvin 26.1 7 2026-09-18 +Anthocyanidin-3-7-diglucosides SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 0 Marvin 26.1 7 2026-09-18 +Anthocyanidin-3-O-beta-D-galactosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@H]1O C21H12O7 1 Marvin 26.1 7 2026-09-18 +Anthocyanidin-3-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H12O7 1 Marvin 26.1 7 2026-09-18 +Anthocyanidin-3-O-sambubiosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C26H20O11 1 Marvin 26.1 7 2026-09-18 +Anthocyanidin-3-O-sophorosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C27H22O12 1 Marvin 26.1 7 2026-09-18 +Anthocyanidin-5-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c([*])cc23)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H17O9 0 Marvin 26.1 7 2026-09-18 +Anthocyanidin-5-glucoside-3-sambubioside SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c3[o+]c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C32H31O17 1 Marvin 26.1 7 2026-09-18 +Anthocyanidin-cinnamoyl-glucosides SMILE O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@H]1O C30H18O9 1 Marvin 26.1 7 2026-09-18 +Anthocyanidin-coum-rham-D-glucosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 C36H34O16 0 Marvin 26.1 7 2026-09-18 +Anthocyanidin-malonyl-beta-D-glucosides SMILE O[C@H]1[C@H](O)[C@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H13O10 0 Marvin 26.1 7 2026-09-18 +Anthocyanidins SMILE [*]c1cc2[o+]c(c([*])cc2c([*])c1[*])-c1c([*])c([*])c([*])c([*])c1[*] C15H2O 1 Marvin 26.1 7 2026-09-18 +Anthocyanin-3-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H21O7 1 Marvin 26.1 7 2026-09-18 +Anthocyanin-3-O-beta-D-glucosides InChI InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1 C21H21O7 1 Marvin 26.1 7 2026-09-18 +Anthocyanin-3-O-beta-D-glucosides InChIKey MEQJMMBFNYEOGP-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 +Anthocyanins SMILE c1ccc(cc1)-c1ccc2ccccc2[o+]1 C15H11O 1 Marvin 26.1 7 2026-09-18 +Anthocyanins InChI InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 C15H11O 1 Marvin 26.1 7 2026-09-18 +Anthocyanins InChIKey NWKFECICNXDNOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Anthraniloyl-AnaPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N C21H31N4O9PS 0 Marvin 26.1 7 2026-09-18 +Anthraniloyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N C21H31N4O9PS 0 Marvin 26.1 7 2026-09-18 +Anthraquinones SMILE O=C1c2ccccc2C(=O)c2ccccc12 C14H8O2 0 Marvin 26.1 7 2026-09-18 +Anthraquinones InChI InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H C14H8O2 0 Marvin 26.1 7 2026-09-18 +Anthraquinones InChIKey RZVHIXYEVGDQDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Antigen-ALey SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H57N2O24 0 Marvin 26.1 7 2026-09-18 +Antigen-BLey SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO24 0 Marvin 26.1 7 2026-09-18 +Antigen-Leb SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 0 Marvin 26.1 7 2026-09-18 +Antigen-Ley SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 0 Marvin 26.1 7 2026-09-18 +Antimycins SMILE C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]([*])C1OC([*])=O C18H18N2O9 0 Marvin 26.1 7 2026-09-18 +Apiofuranosylglu-7-hydroxyisoflavonoids SMILE OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@@H](Oc3c([*])c([*])c4C(=O)C(C([*])Oc4c3[*])c3cc([*])c([*])c([*])c3[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C26H22O12 0 Marvin 26.1 7 2026-09-18 +Apiogalacturonans SMILE OC[C@@]1(O)CC[C@@H](O[C@@H]2[C@@H](O)[C@@H]([*])O[C@@H]([C@@H]2O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)C([O-])=O)[C@@H]1O C24H31O20 -3 Marvin 26.1 7 2026-09-18 +Apo-AcmD-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-Aryl-Carrier-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-AsbD-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-Base-off-His-on-Enzymes SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +Apo-EntB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-EntF SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 +Apo-Methionine-synthase SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +Apo-Methylmalonyl-CoA-Mutase SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +Apo-PigJ SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-Polyketide-ACP-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-Propionyl-CoA-CO2-ligases SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 +Apo-Rhodopsin-Rh1 SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)O[*] C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +Apo-SibE-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Apo-alpha-Allophycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-alpha-C-Phycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-alpha-C-phycoerythrins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-alpha-C-phycoerythrins-2-Cys SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 +Apo-alpha-Phycoerythrocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-alpha-R-Phycocyanins-V SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-beta-Allophycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-beta-C-Phycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-beta-C-phycoerythrins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apo-beta-Phycoerythrocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Apoaequorins-with-CTZ SMILE *~N1~C(C*)~C2~N~C(CC3:C:C:C(*):C:C:3)~C(=O)~N~2~C~C~1C1:C:C:C(*):C:C:1 C20H12N3O 0 Marvin 26.1 7 2026-09-18 +Apocytochromes-c SMILE SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C16H23N7O6S2 2 Marvin 26.1 7 2026-09-18 +Apocytochromes-c-Disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC1=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C16H21N7O6S2 2 Marvin 26.1 7 2026-09-18 +Aporhodopsins SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)O[*] C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +App-his-tRNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C15H21N5O16P3 -1 Marvin 26.1 7 2026-09-18 +AprA-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprB-ACP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprB-ACP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprG-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprI-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprJ-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprJ-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprK-PCP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +AprL-PCP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Apratoxin-Intermediate-AprH SMILE C[C@@H](C[C@H](O)[C@H](C)C1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C30H53N4O11PS2 0 Marvin 26.1 7 2026-09-18 +Apratoxin-Intermediate-AprI SMILE C[C@@H](C[C@H](O)[C@H](C)C1=NC(CS1)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C33H57N4O11PS2 0 Marvin 26.1 7 2026-09-18 +Apratoxin-Intermediate-PCP-AprK SMILE CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(\C)=C\C1CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H88N7O15PS2 0 Marvin 26.1 7 2026-09-18 +Apratoxin-Intermediate-PCP-AprL SMILE CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(\C)=C\C1CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C59H95N8O16PS2 0 Marvin 26.1 7 2026-09-18 +Apratoxin-Intermediate-PCP1-AprJ SMILE COc1ccc(C[C@H](NC(=O)C(\C)=C\C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H]([NH2+][*])C([*])=O)cc1 C43H69N5O13PS2 1 Marvin 26.1 7 2026-09-18 +Apratoxin-Intermediate-PCP2-AprJ SMILE COc1ccc(C[C@H](NC(=O)C(\C)=C\C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H]([NH2+][*])C([*])=O)cc1 C47H76N6O14PS2 1 Marvin 26.1 7 2026-09-18 +ArCP-IN-NRPS-AnsPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Arabinans SMILE OCC1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)OC2CO[C@@H]2OC(CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 +Arabinofuranoses SMILE OCC1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +Arabinofuranoses InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2?,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +Arabinofuranoses InChIKey HMFHBZSHGGEWLO-KGIDARAMSA-N Marvin 26.1 7 2026-09-18 +Arabinoglucuronoxylans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[*])[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)OC[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C37H54O33 -2 Marvin 26.1 7 2026-09-18 +Arabinopyranoses SMILE OC1COC(O)C(O)C1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +Arabinopyranoses InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 C5H10O5 0 Marvin 26.1 7 2026-09-18 +Arabinopyranoses InChIKey SRBFZHDQGSBBOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Arabinoxylan SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[*])OC[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 +Arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 +Arachidoyl-PpsAE SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 +Aralkylamines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 +Archaeal-dolichyl-phosphooligosaccharide SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4P -1 Marvin 26.1 7 2026-09-18 +Archeal-Dil-GlcNAc-P SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-18 +Archeal-Dil-GlcNAc-P InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-18 +Archeal-Dil-GlcNAc-P InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-18 +Archeal-Dolichol-P SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-18 +Archeal-Dolichol-P InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-18 +Archeal-Dolichol-P InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 +ArmB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Aromatic-Acid SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Aromatic-Aldoximes SMILE O\[NH+]=C\[*] CH3NO 1 Marvin 26.1 7 2026-09-18 +Aromatic-Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Aromatic-L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Aromatic-Nitriles SMILE [*]CC#N C2H2N 0 Marvin 26.1 7 2026-09-18 +Aromatic-Oxoacids SMILE [O-]C(=O)C([*])=O C2O3 -1 Marvin 26.1 7 2026-09-18 +Aromatic-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Aromatic-R-hydroxynitriles SMILE O[C@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 +Aromatic-S-hydroxynitriles SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 +ArsC-S-As-OH SMILE [*]N[C@@H](CS[As]=O)C([*])=O C3H4AsNO2S 0 Marvin 26.1 7 2026-09-18 +ArsD SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*] C9H18N3O6S3 3 Marvin 26.1 7 2026-09-18 +Arsenate-Reductase-Cysteines SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Arsenite-ArsD SMILE [*]N[C@@H](CS[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*])C(=O)O[*] C9H12AsN3O6S3 0 Marvin 26.1 7 2026-09-18 +Arsenite-Arsenite-Methyltranferase SMILE [*]N[C@@H](CS[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*])C(=O)O[*] C9H12AsN3O6S3 0 Marvin 26.1 7 2026-09-18 +Arsenite-methyltransferases SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*] C9H18N3O6S3 3 Marvin 26.1 7 2026-09-18 +Arsines SMILE [*][As]([*])[*] As 0 Marvin 26.1 7 2026-09-18 +Arthro-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Aryl-Alcohol SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Aryl-Alcohols SMILE OC([*])([*])[*] CHO 0 Marvin 26.1 7 2026-09-18 +Aryl-Aldehyde SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +Aryl-Amines SMILE Nc1c([*])c([*])c([*])c([*])c1[*] C6H2N 0 Marvin 26.1 7 2026-09-18 +Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Aryl-Dialkyl-Phosphate SMILE [*]OP(=O)(O[*])Oc1c([*])c([*])c([*])c([*])c1[*] C6O4P 0 Marvin 26.1 7 2026-09-18 +Aryl-Sulfate SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 +Aryl-beta-D-Glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@H](O)[C@@H]1O C12H11O6 0 Marvin 26.1 7 2026-09-18 +Aryl-sulfates SMILE [O-]S(=O)(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C6O4S -1 Marvin 26.1 7 2026-09-18 +Arylalkylamines SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +Asn-ClbN-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CC(N)=O C18H33N5O10PS 1 Marvin 26.1 7 2026-09-18 +Aspergilus-galactomannan-core SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]2CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C48H80O41 0 Marvin 26.1 7 2026-09-18 +Aureothin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +B-ALANINE SMILE [NH3+]CCC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +B-ALANINE InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 +B-ALANINE InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +B-D-Gal-14-B-D-NAcGln-Glglycopeptides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C28H47N2O21 0 Marvin 26.1 7 2026-09-18 +B-Gal-14-NacGlc-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 +B-KETOACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +B-antigen SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 +B12-Corrinoid-Adenosyltranferase SMILE [*].C[C@@H](CNC(=O)CC[C@@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-18 +B12-Methylmalonyl-CoA-Mutase SMILE c1nc2n([C@@H]3O[C@H](C[Co-3]456([N+]7=C8[C@H]([C@@](C)(C7=C(C)C7=[N+]4[C@@]([C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(NC[C@@H](C)OP(O[C@@H]9[C@H](O[C@H](n%10c%11cc(c(cc%11[nH+]c%10)C)C)[C@@H]9O)CO)(=O)[O-])=O)C([NH+]54)=C(C)C4=[N+]6C(C([C@@H]4CCC(=[OH+])N)(C)C)=C8)([C@]([C@@H]7CCC(=[OH+])N)(CC(N)=O)C)C)CC(=O)N)CCC(=O)N)[n+]4c[nH]cc4C[C@@H](C(=O)[*])[NH2+][*])[C@@H](O)[C@H]3O)cnc2c(N)[nH+]1 C78H113CoN21O18P 6 Marvin 26.1 7 2026-09-18 +BA+2 SMILE [Ba++] Ba 2 Marvin 26.1 7 2026-09-18 +BA+2 InChI InChI=1S/Ba/q+2 Ba 2 Marvin 26.1 7 2026-09-18 +BA+2 InChIKey XDFCIPNJCBUZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BACCATIN-III SMILE CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C C31H38O11 0 Marvin 26.1 7 2026-09-18 +BACCATIN-III InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C31H38O11 0 Marvin 26.1 7 2026-09-18 +BACCATIN-III InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N Marvin 26.1 7 2026-09-18 +BACIMETHRIN SMILE COC1=[NH+]C=C(CO)C(=N)[N-]1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +BACIMETHRIN InChI InChI=1S/C6H8N3O2/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H-,7,8,9)/q-1/p+1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 +BACIMETHRIN InChIKey BEFVKJWCQGTMNQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +BARBITAL SMILE CCC1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C8H11N2O3 -1 Marvin 26.1 7 2026-09-18 +BARBITAL InChI InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/p-1 C8H11N2O3 -1 Marvin 26.1 7 2026-09-18 +BARBITAL InChIKey FTOAOBMCPZCFFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BARBITURATE SMILE [O-]C1=NC(=O)[NH+]=C([O-])C1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 +BARBITURATE InChI InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 +BARBITURATE InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BAS-978 SMILE CC1(COCOC1)C(O)C(=C/c1ccc(cc1)C(F)(F)F)\n1cncn1 C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 +BAS-978 InChI InChI=1S/C17H18F3N3O3/c1-16(7-25-11-26-8-16)15(24)14(23-10-21-9-22-23)6-12-2-4-13(5-3-12)17(18,19)20/h2-6,9-10,15,24H,7-8,11H2,1H3/b14-6+ C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 +BAS-978 InChIKey SBLFAGXVSMRMRX-MKMNVTDBSA-N Marvin 26.1 7 2026-09-18 +BCAA-dehydrogenase-2MB-DH-lipoyl SMILE CCC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C20H37N2O3S2 1 Marvin 26.1 7 2026-09-18 +BCAA-dehydrogenase-2MP-DH-lipoyl SMILE CC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C19H35N2O3S2 1 Marvin 26.1 7 2026-09-18 +BCAA-dehydrogenase-3MB-DH-lipoyl SMILE CC(C)CC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C20H37N2O3S2 1 Marvin 26.1 7 2026-09-18 +BCAA-dehydrogenase-DH-lipoyl SMILE SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 +BCAA-dehydrogenase-lipoyl SMILE [*]CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 +BCCP-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +BCCP-biotin-L-lysine SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 +BCCP-monomers SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +BDDs SMILE C.CC(O[*])[C@@H](CO)O[*] C5H12O3 0 Marvin 26.1 7 2026-09-18 +BDGTs SMILE CC1O[*]O[C@H](CO)CO[*]O[C@@H]1CO C7H14O6 0 Marvin 26.1 7 2026-09-18 +BENZALDEHYDE SMILE O=Cc1ccccc1 C7H6O 0 Marvin 26.1 7 2026-09-18 +BENZALDEHYDE InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H C7H6O 0 Marvin 26.1 7 2026-09-18 +BENZALDEHYDE InChIKey HUMNYLRZRPPJDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZENAMINE-SULFATE SMILE [O-]S(=O)(=O)Nc1ccccc1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 +BENZENAMINE-SULFATE InChI InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 +BENZENAMINE-SULFATE InChIKey BEHLMOQXOSLGHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BENZENE SMILE c1ccccc1 C6H6 0 Marvin 26.1 7 2026-09-18 +BENZENE InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H C6H6 0 Marvin 26.1 7 2026-09-18 +BENZENE InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZENE-NO2 SMILE [O-][N+](=O)c1ccccc1 C6H5NO2 0 Marvin 26.1 7 2026-09-18 +BENZENE-NO2 InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C6H5NO2 0 Marvin 26.1 7 2026-09-18 +BENZENE-NO2 InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZENESULFONATE SMILE [O-]S(=O)(=O)c1ccccc1 C6H5O3S -1 Marvin 26.1 7 2026-09-18 +BENZENESULFONATE InChI InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O3S -1 Marvin 26.1 7 2026-09-18 +BENZENESULFONATE InChIKey SRSXLGNVWSONIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BENZIMIDAZOLE SMILE c1nc2ccccc2[nH]1 C7H6N2 0 Marvin 26.1 7 2026-09-18 +BENZIMIDAZOLE InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) C7H6N2 0 Marvin 26.1 7 2026-09-18 +BENZIMIDAZOLE InChIKey HYZJCKYKOHLVJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZOATE SMILE [O-]C(=O)c1ccccc1 C7H5O2 -1 Marvin 26.1 7 2026-09-18 +BENZOATE InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5O2 -1 Marvin 26.1 7 2026-09-18 +BENZOATE InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BENZOSEMIQUINONE SMILE O[C]1C=CC(=O)C=C1 C6H5O2 0 Marvin 26.1 7 2026-09-18 +BENZOSEMIQUINONE InChI InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-18 +BENZOSEMIQUINONE InChIKey XLHUBROMZOAQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZOYL-ACETATE SMILE [O-]C(=O)CC(=O)c1ccccc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +BENZOYL-ACETATE InChI InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +BENZOYL-ACETATE InChIKey HXUIDZOMTRMIOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BENZOYL-L-ARGININE SMILE NC(=[NH2+])NCCCC(N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +BENZOYL-L-ARGININE InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16) C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +BENZOYL-L-ARGININE InChIKey RSYYQCDERUOEFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZOYLCOA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +BENZOYLCOA InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +BENZOYLCOA InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +BENZOYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)C(=O)c1ccccc1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +BENZOYLSUCCINYL-COA InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19+,24+,25+,26-,30+/m0/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +BENZOYLSUCCINYL-COA InChIKey SGNPJINSCKFITG-BBJTXHABSA-H Marvin 26.1 7 2026-09-18 +BENZYL-2-METHYL-3-OXOBUTANOATE SMILE CC(C(C)=O)C(=O)OCc1ccccc1 C12H14O3 0 Marvin 26.1 7 2026-09-18 +BENZYL-2-METHYL-3-OXOBUTANOATE InChI InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 C12H14O3 0 Marvin 26.1 7 2026-09-18 +BENZYL-2-METHYL-3-OXOBUTANOATE InChIKey OKNHVWOSKITDKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA SMILE C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-18 +BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C12H16O3 0 Marvin 26.1 7 2026-09-18 +BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA InChIKey VDARBCCMTDKLBW-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 +BENZYL-ALCOHOL SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-18 +BENZYL-ALCOHOL InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-18 +BENZYL-ALCOHOL InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZYL-DESULFOGLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-18 +BENZYL-DESULFOGLUCOSINOLATE InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-18 +BENZYL-DESULFOGLUCOSINOLATE InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 +BENZYL-ISOTHIOCYANATE SMILE S=C=NCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-18 +BENZYL-ISOTHIOCYANATE InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-18 +BENZYL-ISOTHIOCYANATE InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BENZYLAMINE SMILE [NH3+]Cc1ccccc1 C7H10N 1 Marvin 26.1 7 2026-09-18 +BENZYLAMINE InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1 C7H10N 1 Marvin 26.1 7 2026-09-18 +BENZYLAMINE InChIKey WGQKYBSKWIADBV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +BENZYLSUCCINATE SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 +BENZYLSUCCINATE InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-18 +BENZYLSUCCINATE InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-18 +BENZYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +BENZYLSUCCINYL-COA InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +BENZYLSUCCINYL-COA InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-18 +BERBAMUNINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +BERBAMUNINE InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 +BERBAMUNINE InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-18 +BERBERINE SMILE COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC C20H18NO4 1 Marvin 26.1 7 2026-09-18 +BERBERINE InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C20H18NO4 1 Marvin 26.1 7 2026-09-18 +BERBERINE InChIKey YBHILYKTIRIUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BERGAPTOL SMILE [O-]c1c2C=CC(=O)Oc2cc2occc12 C11H5O4 -1 Marvin 26.1 7 2026-09-18 +BERGAPTOL InChI InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1 C11H5O4 -1 Marvin 26.1 7 2026-09-18 +BERGAPTOL InChIKey GIJHDGJRTUSBJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BESTATIN SMILE CC(C)CC(N=C([O-])C(O)C([NH3+])Cc1ccccc1)C([O-])=O C16H23N2O4 -1 Marvin 26.1 7 2026-09-18 +BESTATIN InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/p-1 C16H23N2O4 -1 Marvin 26.1 7 2026-09-18 +BESTATIN InChIKey VGGGPCQERPFHOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BETA-ACETYLGLUCOSAMINIDE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +BETA-ACIDS SMILE CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C22H28O4 -1 Marvin 26.1 7 2026-09-18 +BETA-ALANINE-METHYL-ESTER SMILE COC(=O)CC[NH3+] C4H10NO2 1 Marvin 26.1 7 2026-09-18 +BETA-ALANINE-METHYL-ESTER InChI InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3/p+1 C4H10NO2 1 Marvin 26.1 7 2026-09-18 +BETA-ALANINE-METHYL-ESTER InChIKey UZCXPYDBYUEZCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +BETA-ALANYL-COA SMILE CC([NH3+])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 +BETA-ALANYL-COA InChI InChI=1S/C24H41N8O17P3S/c1-12(25)23(37)53-7-6-27-14(33)4-5-28-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9,25H2,1-3H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 +BETA-ALANYL-COA InChIKey OIKPXGRGSUBNRF-FBMOWMAESA-J Marvin 26.1 7 2026-09-18 +BETA-AMINOPROPIONITRILE SMILE [NH3+]CCC#N C3H7N2 1 Marvin 26.1 7 2026-09-18 +BETA-AMINOPROPIONITRILE InChI InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C3H7N2 1 Marvin 26.1 7 2026-09-18 +BETA-AMINOPROPIONITRILE InChIKey AGSPXMVUFBBBMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +BETA-CYCLOPIAZONATE SMILE CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C([O-])\C(=C(\C)O)C3=O)c12 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 +BETA-CYCLOPIAZONATE InChI InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 +BETA-CYCLOPIAZONATE InChIKey HLDTVPRYVAHRIQ-BQGMYUGNSA-M Marvin 26.1 7 2026-09-18 +BETA-D-FRUCTOSE SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +BETA-D-FRUCTOSE InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +BETA-D-FRUCTOSE InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 +BETA-D-GAL-1-3-D-GLCNAC SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +BETA-D-GAL-1-3-D-GLCNAC InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +BETA-D-GAL-1-3-D-GLCNAC InChIKey HMQPEDMEOBLSQB-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 +BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE InChIKey KFEUJDWYNGMDBV-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 +BETA-D-GALACTOSYL-R SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI InChIKey UUCCUHBMBRNBLG-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 +BETA-D-MANNOSYLPHOSPHODECAPRENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C56H92O9P -1 Marvin 26.1 7 2026-09-18 +BETA-D-MANNOSYLPHOSPHODECAPRENOL InChI InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1 C56H92O9P -1 Marvin 26.1 7 2026-09-18 +BETA-D-MANNOSYLPHOSPHODECAPRENOL InChIKey IZYKMCBAFWNSLO-YOQBOTJHSA-M Marvin 26.1 7 2026-09-18 +BETA-D-XYLOSE SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +BETA-D-XYLOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +BETA-D-XYLOSE InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-18 +BETA-GLUCOSE-16-DIPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +BETA-GLUCOSE-16-DIPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +BETA-GLUCOSE-16-DIPHOSPHATE InChIKey RWHOZGRAXYWRNX-GASJEMHNSA-J Marvin 26.1 7 2026-09-18 +BETA-GLUCOSIDES SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +BETA-HCH SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +BETA-HCH InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +BETA-HCH InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 +BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 +BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 +BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-18 +BETA-KETO-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +BETA-KOJIBIOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +BETA-KOJIBIOSE InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +BETA-KOJIBIOSE InChIKey HIWPGCMGAMJNRG-LIZSDCNHSA-N Marvin 26.1 7 2026-09-18 +BETA-L-ARABINOSE SMILE O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +BETA-L-ARABINOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +BETA-L-ARABINOSE InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 +BETA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +BETA-TOCOPHEROL InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +BETA-TOCOPHEROL InChIKey WGVKWNUPNGFDFJ-DQCZWYHMSA-N Marvin 26.1 7 2026-09-18 +BETAINE SMILE C[N+](C)(C)CC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +BETAINE InChI InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +BETAINE InChIKey KWIUHFFTVRNATP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BETAINE-ALDEHYDE-HYDRATE SMILE C[N+](C)(C)CC(O)O C5H14NO2 1 Marvin 26.1 7 2026-09-18 +BETAINE-ALDEHYDE-HYDRATE InChI InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1 C5H14NO2 1 Marvin 26.1 7 2026-09-18 +BETAINE-ALDEHYDE-HYDRATE InChIKey HEHORKLRCFPRON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BETAINE_ALDEHYDE SMILE C[N+](C)(C)CC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 +BETAINE_ALDEHYDE InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 +BETAINE_ALDEHYDE InChIKey SXKNCCSPZDCRFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BFP SMILE *CC1:C(NC(=O)CC2:C:C:C(*):C:C:2):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C19H14Ca3N3O 6 Marvin 26.1 7 2026-09-18 +BH4NA SMILE [BH4-].[Na+] BH4Na 0 Marvin 26.1 7 2026-09-18 +BH4NA InChI InChI=1S/BH4.Na/h1H4;/q-1;+1 BH4Na 0 Marvin 26.1 7 2026-09-18 +BH4NA InChIKey YOQDYZUWIQVZSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BIFURCOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +BIFURCOSE InChI InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +BIFURCOSE InChIKey MMYFQTWHKPSUDE-DLQNOBSRSA-N Marvin 26.1 7 2026-09-18 +BILIRUBIN SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +BILIRUBIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +BILIRUBIN InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 +BILIRUBIN-BISGLUCURONOSIDE SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 +BILIRUBIN-BISGLUCURONOSIDE InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-4/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 +BILIRUBIN-BISGLUCURONOSIDE InChIKey MJRDPCMIUPHHDA-JVFYBLIPSA-J Marvin 26.1 7 2026-09-18 +BILIRUBIN-GLUCURONOSIDE SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +BILIRUBIN-GLUCURONOSIDE InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(50)42-26)10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-4/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +BILIRUBIN-GLUCURONOSIDE InChIKey AUAPFMDMEQONFY-BSQFLWIKSA-J Marvin 26.1 7 2026-09-18 +BILIVERDINE SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +BILIVERDINE InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +BILIVERDINE InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-18 +BIO-5-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 +BIO-5-AMP InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 +BIO-5-AMP InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-18 +BIOCHANIN-A SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-18 +BIOCHANIN-A InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +BIOCHANIN-A InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BIOPTERIN SMILE CC(O)C(O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +BIOPTERIN InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +BIOPTERIN InChIKey FEMXZDUTFRTWPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BIOTIN SMILE [O-]C(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 +BIOTIN InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 +BIOTIN InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 +BIPHENYL SMILE c1ccc(cc1)-c1ccccc1 C12H10 0 Marvin 26.1 7 2026-09-18 +BIPHENYL InChI InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H C12H10 0 Marvin 26.1 7 2026-09-18 +BIPHENYL InChIKey ZUOUZKKEUPVFJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BIPHENYL-23-DIOL SMILE Oc1cccc(c1O)-c1ccccc1 C12H10O2 0 Marvin 26.1 7 2026-09-18 +BIPHENYL-23-DIOL InChI InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-18 +BIPHENYL-23-DIOL InChIKey YKOQAAJBYBTSBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BIS-GAMMA-GLUTAMYLCYSTINE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 +BIS-GAMMA-GLUTAMYLCYSTINE InChI InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4/t7-,8-,9-,10-/m0/s1 C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 +BIS-GAMMA-GLUTAMYLCYSTINE InChIKey GOZJYXJJQVGDOJ-XKNYDFJKSA-J Marvin 26.1 7 2026-09-18 +BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-18 +BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-18 +BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-18 +BIS-P-NITROPHENOLPHOSPHATE SMILE [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 +BIS-P-NITROPHENOLPHOSPHATE InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 +BIS-P-NITROPHENOLPHOSPHATE InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BIS2-ETHYLHEXYLPHTHALATE SMILE CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC C24H38O4 0 Marvin 26.1 7 2026-09-18 +BIS2-ETHYLHEXYLPHTHALATE InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C24H38O4 0 Marvin 26.1 7 2026-09-18 +BIS2-ETHYLHEXYLPHTHALATE InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BISGLYCEROPHOSPHOGLYCEROL SMILE OCC(O)COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(O)CO C9H20O13P2 -2 Marvin 26.1 7 2026-09-18 +BISGLYCEROPHOSPHOGLYCEROL InChI InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/p-2 C9H20O13P2 -2 Marvin 26.1 7 2026-09-18 +BISGLYCEROPHOSPHOGLYCEROL InChIKey RCBRFGAYXGRKBS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +BISOHMYR-GLC SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 +BISOHMYR-GLC InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 +BISOHMYR-GLC InChIKey HLDJGHAAKRKPAV-QDORLFPLSA-J Marvin 26.1 7 2026-09-18 +BISOHMYR-GLUCOSAMINYL-1P SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-18 +BISOHMYR-GLUCOSAMINYL-1P InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-18 +BISOHMYR-GLUCOSAMINYL-1P InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-18 +BLASTICIDIN-S SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +BLASTICIDIN-S InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +BLASTICIDIN-S InChIKey CXNPLSGKWMLZPZ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-18 +BORATE SMILE OB(O)O BH3O3 0 Marvin 26.1 7 2026-09-18 +BORATE InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H BH3O3 0 Marvin 26.1 7 2026-09-18 +BORATE InChIKey KGBXLFKZBHKPEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BOROHYDRIDE SMILE [BH4-] BH4 -1 Marvin 26.1 7 2026-09-18 +BOROHYDRIDE InChI InChI=1S/BH4/h1H4/q-1 BH4 -1 Marvin 26.1 7 2026-09-18 +BOROHYDRIDE InChIKey CROBTXVXNQNKKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BR- SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-18 +BR- InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-18 +BR- InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BRIJ97 SMILE CCCCCCCC\C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO C38H76O11 0 Marvin 26.1 7 2026-09-18 +BRIJ97 InChI InChI=1S/C38H76O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h9-10,39H,2-8,11-38H2,1H3/b10-9- C38H76O11 0 Marvin 26.1 7 2026-09-18 +BRIJ97 InChIKey QYOVMAREBTZLBT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +BROMOACETATE SMILE [O-]C(=O)CBr C2H2BrO2 -1 Marvin 26.1 7 2026-09-18 +BROMOACETATE InChI InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2BrO2 -1 Marvin 26.1 7 2026-09-18 +BROMOACETATE InChIKey KDPAWGWELVVRCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BROMOBENZENE SMILE Brc1ccccc1 C6H5Br 0 Marvin 26.1 7 2026-09-18 +BROMOBENZENE InChI InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H C6H5Br 0 Marvin 26.1 7 2026-09-18 +BROMOBENZENE InChIKey QARVLSVVCXYDNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BUFOTENINE SMILE C[NH+](C)CCC1=CNc2ccc(O)cc12 C12H17N2O 1 Marvin 26.1 7 2026-09-18 +BUFOTENINE InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-18 +BUFOTENINE InChIKey VTTONGPRPXSUTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +BUT-2-ENOYL-ACP SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 +BUTADIENE SMILE C=CC=C C4H6 0 Marvin 26.1 7 2026-09-18 +BUTADIENE InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H6 0 Marvin 26.1 7 2026-09-18 +BUTADIENE InChIKey KAKZBPTYRLMSJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BUTANAL SMILE CCCC=O C4H8O 0 Marvin 26.1 7 2026-09-18 +BUTANAL InChI InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 C4H8O 0 Marvin 26.1 7 2026-09-18 +BUTANAL InChIKey ZTQSAGDEMFDKMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BUTANEDIOL SMILE C[C@@H](O)[C@@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 +BUTANEDIOL InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 +BUTANEDIOL InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +BUTANOL SMILE CCCCO C4H10O 0 Marvin 26.1 7 2026-09-18 +BUTANOL InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 C4H10O 0 Marvin 26.1 7 2026-09-18 +BUTANOL InChIKey LRHPLDYGYMQRHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BUTEIN SMILE Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +BUTEIN InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ C15H12O5 0 Marvin 26.1 7 2026-09-18 +BUTEIN InChIKey AYMYWHCQALZEGT-ORCRQEGFSA-N Marvin 26.1 7 2026-09-18 +BUTHIONINE-SULFOXIMINE SMILE CCCCS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 +BUTHIONINE-SULFOXIMINE InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 +BUTHIONINE-SULFOXIMINE InChIKey KJQFBVYMGADDTQ-CVSPRKDYSA-N Marvin 26.1 7 2026-09-18 +BUTYL-HYDROPEROXIDE SMILE CC(C)(C)OO C4H10O2 0 Marvin 26.1 7 2026-09-18 +BUTYL-HYDROPEROXIDE InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +BUTYL-HYDROPEROXIDE InChIKey CIHOLLKRGTVIJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BUTYLAMINE SMILE CCCC[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 +BUTYLAMINE InChI InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 +BUTYLAMINE InChIKey HQABUPZFAYXKJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +BUTYRAMIDE SMILE CCCC(O)=N C4H9NO 0 Marvin 26.1 7 2026-09-18 +BUTYRAMIDE InChI InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) C4H9NO 0 Marvin 26.1 7 2026-09-18 +BUTYRAMIDE InChIKey DNSISZSEWVHGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +BUTYRIC_ACID SMILE CCCC([O-])=O C4H7O2 -1 Marvin 26.1 7 2026-09-18 +BUTYRIC_ACID InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2 -1 Marvin 26.1 7 2026-09-18 +BUTYRIC_ACID InChIKey FERIUCNNQQJTOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +BUTYRYL-COA SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +BUTYRYL-COA InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +BUTYRYL-COA InChIKey CRFNGMNYKDXRTN-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +BUTYRYL-P SMILE CCCC(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 +BUTYRYL-P InChI InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 +BUTYRYL-P InChIKey JSHMCUNOMIZJDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +Bacillus-Cereus-HF-PS-Polysaccharide SMILE C[C@H]1O[C@H](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(=O)CC[C@@H](O[C@H]1O[C@H](CO[*])[C@H](O)[C@H](O)[C@H]1O)C([O-])=O C27H42N3O18 -1 Marvin 26.1 7 2026-09-18 +Bacillus-Teichuronic-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8O)C([O-])=O)[C@H]7NC(C)=O)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C96H143N12O69P -7 Marvin 26.1 7 2026-09-18 +Bacteriochlorins SMILE C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1[nH]2)[nH+]5)[nH]4)n3 C20H19N4 1 Marvin 26.1 7 2026-09-18 +Bacteriochlorins InChI InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/p+1/b15-9-,16-10-,19-11-,20-12- C20H19N4 1 Marvin 26.1 7 2026-09-18 +Bacteriochlorins InChIKey FWBFDXIBOYYUPH-DBLYXWCISA-O Marvin 26.1 7 2026-09-18 +Bacteriochlorophyll-a SMILE *[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C53H71MgN4O6 0 Marvin 26.1 7 2026-09-18 +Bacteriochlorophyll-f SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C48H53MgN4O5 0 Marvin 26.1 7 2026-09-18 +Bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O4 -1 Marvin 26.1 7 2026-09-18 +Bacteriochlorophyllide-f SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H28MgN4O5 -1 Marvin 26.1 7 2026-09-18 +Basic-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PS 0 Marvin 26.1 7 2026-09-18 +Behenoyl-PpsAE SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PS 0 Marvin 26.1 7 2026-09-18 +Benzoin SMILE OC(C(=O)c1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-18 +Benzoin InChI InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C14H12O2 0 Marvin 26.1 7 2026-09-18 +Benzoin InChIKey ISAOCJYIOMOJEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Benzylacylouridines SMILE [*]CC([*])OC([*])N1C=C(Cc2cccc([*])c2)C(=O)NC1=O C14H12N2O3 0 Marvin 26.1 7 2026-09-18 +Beta-3-hydroxybutyryl-ACPs SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PS 0 Marvin 26.1 7 2026-09-18 +Beta-3-hydroxybutyryl-TYPE-I-FAS-ACPs SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PS 0 Marvin 26.1 7 2026-09-18 +Beta-Allophycocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Beta-Aspartyl-Peptides SMILE [NH3+][C@@H](CC(=O)NC([*])C([*])=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +Beta-C-phycocyanin-PCB155 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Beta-C-phycocyanin-PCB82 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Beta-D-Fructofuranosides SMILE OC[C@H]1O[C@@](CO)(O[*])[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Beta-D-Galactosides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Beta-D-Glucuronides SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +Beta-D-Mannosides SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Beta-D-fucosides SMILE C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +Beta-D-glucan-w-C-3-substitution SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O[*])[C@H]2O)[C@@H]1O C12H19O11 0 Marvin 26.1 7 2026-09-18 +Beta-D-glucosides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Beta-Galactofuranosides SMILE OC[C@@H](O)C1O[C@@H](O[*])[C@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Beta-Glucoside-6-P SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O C6H10O9P -2 Marvin 26.1 7 2026-09-18 +Beta-Glycosylated-Hydroxymethylated-DNAs SMILE NC1=NC(=O)N(C=C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C16H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +Beta-L-Rhamnosides SMILE C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +Beta-L-arabinosides SMILE O[C@H]1CO[C@H](O[*])[C@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +Beta-Lactams SMILE [*]C1C([*])C(=O)N1[*] C3H2NO 0 Marvin 26.1 7 2026-09-18 +Beta-OH-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(O)cc1 C23H36N4O11PS 1 Marvin 26.1 7 2026-09-18 +Beta-Phycoerythrocyanins-PCB155 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Beta-Phycoerythrocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +Beta-Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Beta-Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +Beta-amino-acids SMILE [NH3+]C([*])CC([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +Beta-hydroxy-Trp-Tryptophanyl-CP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@@H](O)c1c[nH]c2ccccc12 C25H37N5O10PS 1 Marvin 26.1 7 2026-09-18 +Beta-hydroxydecanoyl-ACPs SMILE CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +Beta-hydroxydecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +Beta-hydroxynonanoyl-ACPs SMILE CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +Beta-keto-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C(=O)c1ccc(O)cc1 C23H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +Beta-lactones SMILE [*]C1OC(=O)C1[*] C3H2O2 0 Marvin 26.1 7 2026-09-18 +Beta-phellandrene SMILE CC(C)C1CCC(=C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 +Beta-phellandrene InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C10H16 0 Marvin 26.1 7 2026-09-18 +Beta-phellandrene InChIKey LFJQCDVYDGGFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Beta-phosphoglucomutase SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +Beta-tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Beta-tubulin-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9 -2 Marvin 26.1 7 2026-09-18 +Beta-tubulin-g-glutamyl-Glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +Beta-tubulin-n-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)O[*] C20H25N4O12 -2 Marvin 26.1 7 2026-09-18 +Beta-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 +Biotin-EC6-4-1-4 SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 +Biotinylated-MadF-Proteins SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 +Bis-NAC-GLC-Man-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*][*])[C@H]2O)O[C@@H]1CO C28H47N2O21 0 Marvin 26.1 7 2026-09-18 +Bisdiphospho-myo-inositol-polyphosphates SMILE OP([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)OP([O-])([O-])=O)C1OP([O-])(=O)OP(O)([O-])=O C6H8O30P8 -12 Marvin 26.1 7 2026-09-18 +Bisdiphospho-myo-inositol-polyphosphates InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12 C6H8O30P8 -12 Marvin 26.1 7 2026-09-18 +Bisdiphospho-myo-inositol-polyphosphates InChIKey GXPFHIDIIMSLOF-UHFFFAOYSA-B Marvin 26.1 7 2026-09-18 +Bleomycins SMILE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*] C50H73N17O21S2 1 Marvin 26.1 7 2026-09-18 +Bmp1-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +Bmp1-dibromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1 C19H27Br2N4O9PS 0 Marvin 26.1 7 2026-09-18 +Bmp1-monobromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1 C19H28BrN4O9PS 0 Marvin 26.1 7 2026-09-18 +Bmp1-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +Bmp1-tribromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]c(Br)c(Br)c1Br C19H26Br3N4O9PS 0 Marvin 26.1 7 2026-09-18 +Brachyurin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Branched-Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Branched-GDGTs SMILE OC[C@H]1CO[*]O[C@@H](CO)CO[*]O1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Branched-L-arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2CO[C@@H]2O[C@@H](CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C40H64O33 0 Marvin 26.1 7 2026-09-18 +Branched-Nonanoyl-BryA-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O14PS 0 Marvin 26.1 7 2026-09-18 +Branched-alpha-1-6-mannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3OC[C@H]3O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C42H70O36 0 Marvin 26.1 7 2026-09-18 +Branched-truncated-alpha-1-6-mannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H]2OC[C@H]2O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 +Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2 0 Marvin 26.1 7 2026-09-18 +Brassinolide-Sulfates SMILE CC(C)[C@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)C3CC[C@]12C)O[*] C28H44O6 0 Marvin 26.1 7 2026-09-18 +Bromide SMILE Br[*] Br 0 Marvin 26.1 7 2026-09-18 +BryA-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +BryB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +BryC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +BryD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +BryP-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +BryU-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +BtrI-Acyl-Carrier-Proteins SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Bulgecins SMILE CC([O-])=NC1C(O)C(OS([O-])(=O)=O)C(CO)OC1OC1CC([NH2+]C1CO)C(C)=O C15H25N2O11S -1 Marvin 26.1 7 2026-09-18 +Bulgecins InChI InChI=1S/C15H26N2O11S/c1-6(20)8-3-10(9(4-18)17-8)26-15-12(16-7(2)21)13(22)14(11(5-19)27-15)28-29(23,24)25/h8-15,17-19,22H,3-5H2,1-2H3,(H,16,21)(H,23,24,25)/p-1 C15H25N2O11S -1 Marvin 26.1 7 2026-09-18 +Bulgecins InChIKey LMHGOLSAOCIKRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Butanoyl-ACPs SMILE CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O9PS 0 Marvin 26.1 7 2026-09-18 +Butanoyl-TYPE-I-FAS-ACPs SMILE CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O9PS 0 Marvin 26.1 7 2026-09-18 +Butirosins SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +Butirosins InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14?,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +Butirosins InChIKey XEQLFNPSYWZPOW-KRKVEZTKSA-Q Marvin 26.1 7 2026-09-18 +C-3-NONENAL SMILE CCCCC\C=C\CC=O C9H16O 0 Marvin 26.1 7 2026-09-18 +C-3-NONENAL InChI InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+ C9H16O 0 Marvin 26.1 7 2026-09-18 +C-3-NONENAL InChIKey YXEAENVLZOODMT-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 +C-DI-GMP SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 +C-DI-GMP InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 +C-DI-GMP InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-18 +C-nitro-compounds SMILE [O-][N+](=O)C[*] CH2NO2 0 Marvin 26.1 7 2026-09-18 +C-nitroso-compounds SMILE [*]CN=O CH2NO 0 Marvin 26.1 7 2026-09-18 +C-terminal-Amino-Acids SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2 0 Marvin 26.1 7 2026-09-18 +C-terminal-HypE-L-Cysteine SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +C-terminal-HypE-S-carboxamidyl-L-Cysteine SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3S 0 Marvin 26.1 7 2026-09-18 +C-terminal-L-Ala-L-Cys SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](CS)C([O-])=O C6H11N2O3S 0 Marvin 26.1 7 2026-09-18 +C-terminal-L-Cysteine SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +C-terminal-L-alanine SMILE C[C@H]([NH2+][*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +C1 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 +C1 InChI InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-11/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 +C1 InChIKey IMWOXEZVYQDRDF-MCZXNMLPSA-C Marvin 26.1 7 2026-09-18 +C14-Asn-Ala-ClbB-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H63N6O12PS 0 Marvin 26.1 7 2026-09-18 +C14-Asn-Butan-2-aminyl-Acet-ClbB-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C37H67N6O12PS 0 Marvin 26.1 7 2026-09-18 +C14-Asn-Butan-2-aminyl-Malonyl-ClbC-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H69N6O13PS 0 Marvin 26.1 7 2026-09-18 +C14-Asn-C4aminyl-Malonyl-Sam-ClbH-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)N[C@@H](CC[S@+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H91N12O17PS2 2 Marvin 26.1 7 2026-09-18 +C14-Asn-ClbN-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N5O11PS 0 Marvin 26.1 7 2026-09-18 +C14-N-but-mal-Cyc-Ac-G-C-G-C-G-ClbO-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)c1nc(cs1)C(=O)[C@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C57H87N12O18PS3 0 Marvin 26.1 7 2026-09-18 +C14-N-but-mal-Cyclo-Ac-ClbI-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C45H76N7O15PS 0 Marvin 26.1 7 2026-09-18 +C14-N-but-mal-Cyclo-Ac-G-C-ClbJ-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCC1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H82N9O16PS2 0 Marvin 26.1 7 2026-09-18 +C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C55H84N11O17PS3 0 Marvin 26.1 7 2026-09-18 +C14-N-but-mal-Cyclo-Ac-G-C-G-ClbK-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H83N10O17PS2 0 Marvin 26.1 7 2026-09-18 +C14-N-but-mal-Cyclo-Ac-G-ClbJ-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C47H79N8O16PS 0 Marvin 26.1 7 2026-09-18 +C16-Ceramides SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C19H38NO3 0 Marvin 26.1 7 2026-09-18 +C18-Phytoceramides SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4 0 Marvin 26.1 7 2026-09-18 +C18-Steroids SMILE CC12CCCC1C1CCC3CCCCC3C1CC2 C18H30 0 Marvin 26.1 7 2026-09-18 +C18-Steroids InChI InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3 C18H30 0 Marvin 26.1 7 2026-09-18 +C18-Steroids InChIKey GRXPVLPQNMUNNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19-Steroids SMILE CC12CCCC1C1CCC3CCCCC3(C)C1CC2 C19H32 0 Marvin 26.1 7 2026-09-18 +C19-Steroids InChI InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3 C19H32 0 Marvin 26.1 7 2026-09-18 +C19-Steroids InChIKey QZLYKIGBANMMBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C19SKELETON SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-18 +C19SKELETON InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12+,13+,14+,17-,18-,19+/m0/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-18 +C19SKELETON InChIKey MHVYWTXXZIFXDT-NCZVAQAKSA-M Marvin 26.1 7 2026-09-18 +C2 SMILE CC(O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +C2 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(99)75(55-95)115-87)114-70(16)82(102)89-68(14)81(101)93-74(51-52-76(97)98)84(104)94-73(50-28-49-72(88)86(107)108)83(103)90-67(13)80(100)91-69(15)85(105)106/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,99H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,102)(H,90,103)(H,91,100)(H,92,96)(H,93,101)(H,94,104)(H,97,98)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+,64-45+,65-47+,66-53+/t67-,68+,69-,70?,72+,73-,74-,75-,77-,78-,79-,87?/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +C2 InChIKey QSVYTJPCVMYPIS-HDFHLOPTSA-D Marvin 26.1 7 2026-09-18 +C20-Phytoceramides SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C21H42NO4 0 Marvin 26.1 7 2026-09-18 +C20SKELETON SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 +C20SKELETON InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13-,14+,15-,18-,19+,20-/m0/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 +C20SKELETON InChIKey UJFQJDAESQJXTG-ZXNKCSPYSA-L Marvin 26.1 7 2026-09-18 +C21-Steroids SMILE CC(=O)C1CCC2C3CCC4CC([*])CCC4(C)C3CCC12C C21H33O 0 Marvin 26.1 7 2026-09-18 +C27-22S-hydroxysteroid SMILE CC(C)CC[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48O 0 Marvin 26.1 7 2026-09-18 +C27-22S-hydroxysteroid InChI InChI=1S/C27H48O/c1-18(2)9-14-25(28)19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25-,26?,27?/m0/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 +C27-22S-hydroxysteroid InChIKey OLYXNPLLTCKGPC-SZMCTDDBSA-N Marvin 26.1 7 2026-09-18 +C27-Mycolipanoyl-MSL3 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H78N3O9PS 0 Marvin 26.1 7 2026-09-18 +C27-Steroids SMILE CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48 0 Marvin 26.1 7 2026-09-18 +C27-Steroids InChI InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3 C27H48 0 Marvin 26.1 7 2026-09-18 +C27-Steroids InChIKey XIIAYQZJNBULGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C28-22S-hydroxysteroid SMILE CC(C)C(C)C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-18 +C28-22S-hydroxysteroid InChI InChI=1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 +C28-22S-hydroxysteroid InChIKey XCYIMZFGSRPMQH-YVXPVVMSSA-N Marvin 26.1 7 2026-09-18 +C28-3-beta-hydroxysteroid SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-18 +C28-3-beta-hydroxysteroid InChI InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 +C28-3-beta-hydroxysteroid InChIKey ARYTXMNEANMLMU-HFDUOMAPSA-N Marvin 26.1 7 2026-09-18 +C28-Steroids SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50 0 Marvin 26.1 7 2026-09-18 +C28-Steroids InChI InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3 C28H50 0 Marvin 26.1 7 2026-09-18 +C28-Steroids InChIKey WAAWMJYYKITCGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C29-22S-hydroxysteroid SMILE CCC(C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52O 0 Marvin 26.1 7 2026-09-18 +C29-22S-hydroxysteroid InChI InChI=1S/C29H52O/c1-7-21(19(2)3)18-27(30)20(4)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28?,29?/m0/s1 C29H52O 0 Marvin 26.1 7 2026-09-18 +C29-22S-hydroxysteroid InChIKey TVGPNLFBDBNZSL-GPVPRDKBSA-N Marvin 26.1 7 2026-09-18 +C29-Mycolipanoyl-MSL3 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C43H82N3O9PS 0 Marvin 26.1 7 2026-09-18 +C29-Steroids SMILE CCC(CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52 0 Marvin 26.1 7 2026-09-18 +C29-Steroids InChI InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3 C29H52 0 Marvin 26.1 7 2026-09-18 +C29-Steroids InChIKey GKBHKNPLNHLYHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C3 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 +C3 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 +C3 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-18 +C30-mycocerosyl-MAS SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H84N3O9PS 0 Marvin 26.1 7 2026-09-18 +C32-carboxyphthiodiolenone-PpsAE SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O12PS 0 Marvin 26.1 7 2026-09-18 +C32-mycocerosyl-MAS SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H88N3O9PS 0 Marvin 26.1 7 2026-09-18 +C34-Botryococcenes SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CCC(C)C(\C)=C/CC(C)C(C)=C)C=C C34H58 0 Marvin 26.1 7 2026-09-18 +C34-Botryococcenes InChI InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,20-21,23,27-30,33H,1-2,4,10,15-19,22,24H2,3,5-9,11-13H3/b23-21+,32-20- C34H58 0 Marvin 26.1 7 2026-09-18 +C34-Botryococcenes InChIKey RTJNCOBGELQZOV-RGELNFILSA-N Marvin 26.1 7 2026-09-18 +C34-carboxyphthiodiolenone-PpsAE SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O12PS 0 Marvin 26.1 7 2026-09-18 +C37-hydroxyphthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O10PS 0 Marvin 26.1 7 2026-09-18 +C37-phenolcarboxyphthiodiolenone-PpsAE SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C51H86N3O13PS 0 Marvin 26.1 7 2026-09-18 +C37-phthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O9PS 0 Marvin 26.1 7 2026-09-18 +C4 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 +C4 InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-9/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 +C4 InChIKey SULOOAFLXMQJSF-OGDYFQGPSA-E Marvin 26.1 7 2026-09-18 +C40-hydroxyphthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O10PS 0 Marvin 26.1 7 2026-09-18 +C40-phthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O9PS 0 Marvin 26.1 7 2026-09-18 +C5 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +C5 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 +C5 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-18 +C55-PP-GLCNAC-MANNACA SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 +C55-PP-GLCNAC-MANNACA InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 +C55-PP-GLCNAC-MANNACA InChIKey IGGGNUSEBUZFTR-VKNDNNCMSA-I Marvin 26.1 7 2026-09-18 +C55-PP-GLCNAC-MANNACA-FUC4NAC SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 +C55-PP-GLCNAC-MANNACA-FUC4NAC InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 +C55-PP-GLCNAC-MANNACA-FUC4NAC InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-18 +C6 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +C6 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +C6 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-18 +C7 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 +C7 InChI InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-5/t9-,10+,11+,12+,13-,14+/m0/s1 C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 +C7 InChIKey RALYHMDCAUUMJL-BPKMXRTBSA-I Marvin 26.1 7 2026-09-18 +C78-alpha-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C([*])=O C78H151O2 0 Marvin 26.1 7 2026-09-18 +C8 SMILE [NH3+][C@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +C8 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +C8 InChIKey GMKMEZVLHJARHF-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 +C8-Hydroxy-Antimycins SMILE C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]([*])C1O C17H19N2O8 0 Marvin 26.1 7 2026-09-18 +C85-cis-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C85H167O3 0 Marvin 26.1 7 2026-09-18 +C86-cis-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C86H167O3 0 Marvin 26.1 7 2026-09-18 +C86-trans-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C86H169O3 0 Marvin 26.1 7 2026-09-18 +C87-trans-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C([*])=O C86H167O3 0 Marvin 26.1 7 2026-09-18 +C9-Reduced-Nonaketamide-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H47N4O18PS 0 Marvin 26.1 7 2026-09-18 +CA+2 SMILE [Ca++] Ca 2 Marvin 26.1 7 2026-09-18 +CA+2 InChI InChI=1S/Ca/q+2 Ca 2 Marvin 26.1 7 2026-09-18 +CA+2 InChIKey BHPQYMZQTOCNFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CAAL-proteins SMILE CC(C)C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C15H23N5O6S 0 Marvin 26.1 7 2026-09-18 +CAAX-proteins SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])[NH2+][*] C11H14N5O6S 0 Marvin 26.1 7 2026-09-18 +CADAVERINE SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 +CADAVERINE InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 +CADAVERINE InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CAFFEATE SMILE Oc1ccc(C=CC([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CAFFEATE InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CAFFEATE InChIKey QAIPRVGONGVQAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CAFFEOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CAFFEOYL-COA InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CAFFEOYL-COA InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-18 +CAFFEOYLQUINATE SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 +CAFFEOYLQUINATE InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 +CAFFEOYLQUINATE InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-18 +CAFFEOYLSHIKIMATE SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-18 +CAFFEOYLSHIKIMATE InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C16H15O8 -1 Marvin 26.1 7 2026-09-18 +CAFFEOYLSHIKIMATE InChIKey QMPHZIPNNJOWQI-GDDAOPKQSA-M Marvin 26.1 7 2026-09-18 +CALCIDIOL SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O2 0 Marvin 26.1 7 2026-09-18 +CALCIDIOL InChI InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+/t20-,23+,24-,25+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CALCIDIOL InChIKey JWUBBDSIWDLEOM-WIFPIRAHSA-N Marvin 26.1 7 2026-09-18 +CALCITRIOL SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +CALCITRIOL InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +CALCITRIOL InChIKey GMRQFYUYWCNGIN-DRQJEBLXSA-N Marvin 26.1 7 2026-09-18 +CAMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +CAMP InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +CAMP InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CANAVANINE SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-18 +CANAVANINE InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-18 +CANAVANINE InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +CANAVANINOSUCCINATE SMILE [NH3+][C@@H](CCONC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C9H15N4O7 -1 Marvin 26.1 7 2026-09-18 +CANAVANINOSUCCINATE InChI InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)/p-1/t4-,5?/m0/s1 C9H15N4O7 -1 Marvin 26.1 7 2026-09-18 +CANAVANINOSUCCINATE InChIKey SGYMGUGIGTWWLU-ROLXFIACSA-M Marvin 26.1 7 2026-09-18 +CAPREOMYCIN SMILE NC(=O)N\C=C1/NC(=O)C(CNC(=O)CC([NH3+])CCC[NH3+])NC(=O)C(C[*])NC(=O)C([NH3+])CNC(=O)C(NC1=O)C1CCNC(=[NH2+])N1 C25H47N14O7 4 Marvin 26.1 7 2026-09-18 +CAPSAICIN SMILE COc1cc(CN=C(O)CCCC\C=C\C(C)C)ccc1O C18H27NO3 0 Marvin 26.1 7 2026-09-18 +CAPSAICIN InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ C18H27NO3 0 Marvin 26.1 7 2026-09-18 +CAPSAICIN InChIKey YKPUWZUDDOIDPM-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 +CAPSANTHIN SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 +CAPSANTHIN InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 +CAPSANTHIN InChIKey VYIRVAXUEZSDNC-RDJLEWNRSA-N Marvin 26.1 7 2026-09-18 +CAPSORUBIN SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +CAPSORUBIN InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CAPSORUBIN InChIKey GVOIABOMXKDDGU-YUURSNASSA-N Marvin 26.1 7 2026-09-18 +CARBAMATE SMILE NC([O-])=O CH2NO2 -1 Marvin 26.1 7 2026-09-18 +CARBAMATE InChI InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 CH2NO2 -1 Marvin 26.1 7 2026-09-18 +CARBAMATE InChIKey KXDHJXZQYSOELW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CARBAMOYL-P SMILE OP(O)(=O)OC([O-])=N CH3NO5P -1 Marvin 26.1 7 2026-09-18 +CARBAMOYL-P InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)[C@@H](O)c1ccccc1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CARBOXYMETHYL-HYDROXYPHENYLPROPCOA InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19+,23-,24+,25+,26-,30+/m0/s1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CARBOXYMETHYL-HYDROXYPHENYLPROPCOA InChIKey DVSQFPLMOLPRDU-WCROGVKBSA-H Marvin 26.1 7 2026-09-18 +CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-18 +CARDIOLIPIN SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2 -2 Marvin 26.1 7 2026-09-18 +CARNITINE SMILE C[N+](C)(C)C[C@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 +CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 +CARNITINE InChIKey PHIQHXFUZVPYII-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +CARNOSINE SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 +CARNOSINE InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-18 +CDP InChIKey ZWIADYZPOWUWEW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +CDP-1-Acyl-2-Arachidonoyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O C33H48N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CDP-2-3-4-Saturated-Diacylglycerols SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC(=O)CCC[*])OC(=O)CCC[*])[C@@H](O)[C@H]1O C20H29N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CDP-36-DIDEOXY-D-MANNOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CDP-36-DIDEOXY-D-MANNOSE InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CDP-36-DIDEOXY-D-MANNOSE InChIKey JHEDABDMLBOYRG-VZRUIPTFSA-K Marvin 26.1 7 2026-09-18 +CDP-ABEQUOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CDP-ABEQUOSE InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CDP-ABEQUOSE InChIKey JHEDABDMLBOYRG-YGBYUOMUSA-K Marvin 26.1 7 2026-09-18 +CDP-ACYLGLYCEROL SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]1O C13H18N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CDP-CHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 +CDP-CHOLINE InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 +CDP-CHOLINE InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 +CDP-D-GLUCOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CDP-D-GLUCOSE InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CDP-D-GLUCOSE InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 +CDP-ETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 +CDP-ETHANOLAMINE InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 +CDP-ETHANOLAMINE InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 +CDP-N-METHYLETHANOLAMIN SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 +CEPHALOSPORIN-C InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-18 +CETRAXATE SMILE [NH3+]CC1CCC(CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 C17H23NO4 0 Marvin 26.1 7 2026-09-18 +CETRAXATE InChI InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20) C17H23NO4 0 Marvin 26.1 7 2026-09-18 +CETRAXATE InChIKey FHRSHSOEWXUORL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CETRAXATE-BENZYL-ESTER SMILE [NH3+]CC1CCC(CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 C24H30NO4 1 Marvin 26.1 7 2026-09-18 +CETRAXATE-BENZYL-ESTER InChI InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1 C24H30NO4 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +CH33ADO InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +CH4 SMILE C CH4 0 Marvin 26.1 7 2026-09-18 +CH4 InChI InChI=1S/CH4/h1H4 CH4 0 Marvin 26.1 7 2026-09-18 +CH4 InChIKey VNWKTOKETHGBQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHALCONE-CMPD SMILE O=C(\C=C\c1ccccc1)c1ccccc1 C15H12O 0 Marvin 26.1 7 2026-09-18 +CHALCONE-CMPD InChI InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ C15H12O 0 Marvin 26.1 7 2026-09-18 +CHALCONE-CMPD InChIKey DQFBYFPFKXHELB-VAWYXSNFSA-N Marvin 26.1 7 2026-09-18 +CHENODEOXYCHOLATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CHENODEOXYCHOLATE InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CHENODEOXYCHOLATE InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-M Marvin 26.1 7 2026-09-18 +CHITIN SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C32H52N4O21 0 Marvin 26.1 7 2026-09-18 +CHITOBIOSE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 +CHITOBIOSE InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 +CHITOBIOSE InChIKey CDOJPCSDOXYJJF-CBTAGEKQSA-L Marvin 26.1 7 2026-09-18 +CHLORALAN-CPD SMILE [NH3+][C@@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +CHLORALAN-CPD InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 +CHLORALAN-CPD InChIKey ASBJGPTTYPEMLP-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CHLORAMPHENICOL SMILE OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-18 +CHLORAMPHENICOL InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/p-1/t8-,9-/m1/s1 C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-18 +CHLORAMPHENICOL InChIKey WIIZWVCIJKGZOK-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 +CHLORAMPHENICOL-3-ACETATE SMILE CC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 +CHLORAMPHENICOL-3-ACETATE InChI InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/p-1/t10-,11-/m1/s1 C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 +CHLORAMPHENICOL-3-ACETATE InChIKey VVOIFRARHIZCJD-GHMZBOCLSA-M Marvin 26.1 7 2026-09-18 +CHLORATE SMILE [O-][Cl+]([O-])=O ClO3 -1 Marvin 26.1 7 2026-09-18 +CHLORATE InChI InChI=1S/ClO3/c2-1(3)4/q-1 ClO3 -1 Marvin 26.1 7 2026-09-18 +CHLORATE InChIKey TYJXBNGPLHOYOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHLORDECONE SMILE ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl C10Cl10O 0 Marvin 26.1 7 2026-09-18 +CHLORDECONE InChI InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20 C10Cl10O 0 Marvin 26.1 7 2026-09-18 +CHLORDECONE InChIKey LHHGDZSESBACKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHLORDECONE-ALCOHOL SMILE OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 +CHLORDECONE-ALCOHOL InChI InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 +CHLORDECONE-ALCOHOL InChIKey MBEIHNKADVMCJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHLORITE SMILE O=[Cl-]=O ClO2 -1 Marvin 26.1 7 2026-09-18 +CHLORITE InChI InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1 ClO2 -1 Marvin 26.1 7 2026-09-18 +CHLORITE InChIKey QBWCMBCROVPCKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CHLOROACETALDEHYDE SMILE ClCC=O C2H3ClO 0 Marvin 26.1 7 2026-09-18 +CHLOROACETALDEHYDE InChI InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 C2H3ClO 0 Marvin 26.1 7 2026-09-18 +CHLOROACETALDEHYDE InChIKey QSKPIOLLBIHNAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHLOROACETIC-ACID SMILE [O-]C(=O)CCl C2H2ClO2 -1 Marvin 26.1 7 2026-09-18 +CHLOROACETIC-ACID InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2ClO2 -1 Marvin 26.1 7 2026-09-18 +CHLOROACETIC-ACID InChIKey FOCAUTSVDIKZOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CHLOROACETOL-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)CCl C3H4ClO5P -2 Marvin 26.1 7 2026-09-18 +CHLOROACETOL-PHOSPHATE InChI InChI=1S/C3H6ClO5P/c4-1-3(5)2-9-10(6,7)8/h1-2H2,(H2,6,7,8)/p-2 C3H4ClO5P -2 Marvin 26.1 7 2026-09-18 +CHLOROACETOL-PHOSPHATE InChIKey OAZBZQJUELMYST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CHLOROBENZENE SMILE Clc1ccccc1 C6H5Cl 0 Marvin 26.1 7 2026-09-18 +CHLOROBENZENE InChI InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H C6H5Cl 0 Marvin 26.1 7 2026-09-18 +CHLOROBENZENE InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHLOROHYDROQUINONE SMILE Oc1ccc(O)c(Cl)c1 C6H5ClO2 0 Marvin 26.1 7 2026-09-18 +CHLOROHYDROQUINONE InChI InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H C6H5ClO2 0 Marvin 26.1 7 2026-09-18 +CHLOROHYDROQUINONE InChIKey AJPXTSMULZANCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CHLOROPHYLL SMILE CCc1c([*])c2cc3c(C=C)c(C)c4cc5nc([C@@H](CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)[C@@H]5C)c5C(C(=O)OC)C(=O)c6c(C)c(cc1n2)n([Mg]n34)c56 C54H69MgN4O5 0 Marvin 26.1 7 2026-09-18 +CHLOROPHYLL-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H72MgN4O5 0 Marvin 26.1 7 2026-09-18 +CHLOROPHYLL-B SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 +CHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CHOCOLA_A SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 +CHOCOLA_A InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-18 +CHOCOLA_A InChIKey VYGQUTWHTHXGQB-FFHKNEKCSA-N Marvin 26.1 7 2026-09-18 +CHOLANATE2 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H37O5 -1 Marvin 26.1 7 2026-09-18 +CHOLANATE2 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 +CHOLANATE2 InChIKey RHCPKKNRWFXMAT-RRWYKFPJSA-M Marvin 26.1 7 2026-09-18 +CHOLATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CHOLATE InChI 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+CIS-4-HYDROXY-D-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CIS-4-HYDROXY-D-PROLINE InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +CIS-ACONITATE SMILE [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 +CIS-ACONITATE InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- C6H3O6 -3 Marvin 26.1 7 2026-09-18 +CIS-ACONITATE InChIKey GTZCVFVGUGFEME-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 +CIS-CIS-MUCONATE SMILE [O-]C(=O)\C=C/C=C\C([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-18 +CIS-CIS-MUCONATE InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- C6H4O4 -2 Marvin 26.1 7 2026-09-18 +CIS-CIS-MUCONATE InChIKey TXXHDPDFNKHHGW-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 +CIS-D2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +CIS-DELTA3-DECENOYL-ACP SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +CIS-DELTA3-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 +CIS-DIHYDRODIOL-DERIV-PHEAC SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@]1(O)C=CC=C[C@@H]1O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CIS-DIHYDRODIOL-DERIV-PHEAC InChI InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t16-,17+,21-,22-,23+,27-,29+/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CIS-DIHYDRODIOL-DERIV-PHEAC InChIKey FGLOXTAZEAOLJK-LEHNLPACSA-I Marvin 26.1 7 2026-09-18 +CIS-N-METHYL-S-781314-TETRAHYDROPRO SMILE C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2 C18H20N 1 Marvin 26.1 7 2026-09-18 +CIS-N-METHYL-S-781314-TETRAHYDROPRO InChI InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C18H20N 1 Marvin 26.1 7 2026-09-18 +CIS-N-METHYL-S-781314-TETRAHYDROPRO InChIKey YXEKXCPIKGSIDD-OALUTQOASA-N Marvin 26.1 7 2026-09-18 +CIS-P-COUMARATE SMILE Oc1ccc(\C=C/C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +CIS-P-COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C9H7O3 -1 Marvin 26.1 7 2026-09-18 +CIS-P-COUMARATE InChIKey NGSWKAQJJWESNS-UTCJRWHESA-M Marvin 26.1 7 2026-09-18 +CIT SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 +CIT InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 +CIT InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CITRATE-LYASE SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3S -1 Marvin 26.1 7 2026-09-18 +CL- SMILE [Cl-] Cl -1 Marvin 26.1 7 2026-09-18 +CL- InChI InChI=1S/ClH/h1H/p-1 Cl -1 Marvin 26.1 7 2026-09-18 +CL- InChIKey VEXZGXHMUGYJMC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CLAVAMINATE SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +CLAVAMINATE InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 +CLAVAMINATE InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-18 +CMC-dextrins SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]2COCC([O-])=O)[C@H](OCC([O-])=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC([O-])=O)[C@@H]([*])[C@H](O)[C@H]2O)[C@H](OCC([O-])=O)[C@H]1O C32H44O27 -4 Marvin 26.1 7 2026-09-18 +CMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +CMP InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +CMP InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CMP-KDO SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 +CMP-KDO InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 +CMP-KDO InChIKey YWWJKULNWGRYAS-XKKDATLGSA-K Marvin 26.1 7 2026-09-18 +CMP-N-ACETYL-NEURAMINATE SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 +CMP-N-ACETYL-NEURAMINATE InChI InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-4/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 +CMP-N-ACETYL-NEURAMINATE InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-J Marvin 26.1 7 2026-09-18 +CO+1 SMILE [Co+] Co 1 Marvin 26.1 7 2026-09-18 +CO+1 InChI InChI=1S/Co/q+1 Co 1 Marvin 26.1 7 2026-09-18 +CO+1 InChIKey BFVNPAKTAJENJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CO+2 SMILE [Co++] Co 2 Marvin 26.1 7 2026-09-18 +CO+2 InChI InChI=1S/Co/q+2 Co 2 Marvin 26.1 7 2026-09-18 +CO+2 InChIKey XLJKHNWPARRRJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CO+3 SMILE [Co+3] Co 3 Marvin 26.1 7 2026-09-18 +CO+3 InChI InChI=1S/Co/q+3 Co 3 Marvin 26.1 7 2026-09-18 +CO+3 InChIKey JAWGVVJVYSANRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CO-A SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 +CO-A InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 +CO-A InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-18 +CO-dehydrogenase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +CO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-18 +CO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-18 +CO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +COB-I-ALAMIN SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +COB-I-ALAMIN InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +COB-I-ALAMIN InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 +COBALT-FACTOR-III SMILE [Co++].Cc1c2nc(cc3nc(cc4[nH]c(cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-18 +COBALT-FACTOR-III InChI InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-18 +COBALT-FACTOR-III InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-18 +COBALT-SIROHYDROCHLORIN SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 +COBALT-SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 +COBALT-SIROHYDROCHLORIN InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +COBINAMIDE SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 +COBINAMIDE InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 +COBINAMIDE InChIKey BKQPJHODCLLECL-JFYQDRLCSA-K Marvin 26.1 7 2026-09-18 +CODEINE SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-18 +CODEINE InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +CODEINE InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-18 +CODEINONE SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-18 +CODEINONE InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +CODEINONE InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-18 +COFORMYCIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 +COFORMYCIN InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 +COFORMYCIN InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-18 +COLUMBAMINE SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O C20H20NO4 1 Marvin 26.1 7 2026-09-18 +COLUMBAMINE InChI InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 C20H20NO4 1 Marvin 26.1 7 2026-09-18 +COLUMBAMINE InChIKey YYFOFDHQVIODOQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CONIFERYL-ALCOHOL SMILE COc1cc(\C=C\CO)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-18 +CONIFERYL-ALCOHOL InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ C10H12O3 0 Marvin 26.1 7 2026-09-18 +CONIFERYL-ALCOHOL InChIKey JMFRWRFFLBVWSI-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +CONIFERYL-ALDEHYDE SMILE COc1cc(\C=C\C=O)ccc1O C10H10O3 0 Marvin 26.1 7 2026-09-18 +CONIFERYL-ALDEHYDE InChI InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ C10H10O3 0 Marvin 26.1 7 2026-09-18 +CONIFERYL-ALDEHYDE InChIKey DKZBBWMURDFHNE-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +COPROPORPHYRINOGEN_I SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRINOGEN_I InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRINOGEN_I InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +COPROPORPHYRINOGEN_III SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRINOGEN_III InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRINOGEN_III InChIKey NIUVHXTXUXOFEB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +COPROPORPHYRIN_I SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRIN_I InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRIN_I InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-18 +COPROPORPHYRIN_III SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRIN_III InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 +COPROPORPHYRIN_III InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-18 +CORTICOSTERONE SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H30O4 0 Marvin 26.1 7 2026-09-18 +CORTICOSTERONE InChI InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 +CORTICOSTERONE InChIKey OMFXVFTZEKFJBZ-HJTSIMOOSA-N Marvin 26.1 7 2026-09-18 +CORTISOL SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O5 0 Marvin 26.1 7 2026-09-18 +CORTISOL InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 +CORTISOL InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-18 +CORTISONE SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H28O5 0 Marvin 26.1 7 2026-09-18 +CORTISONE InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 +CORTISONE InChIKey MFYSYFVPBJMHGN-ZPOLXVRWSA-N Marvin 26.1 7 2026-09-18 +CORTOL SMILE CC12CC(O)C3C(CCC4C[C@H](O)CCC34C)C1CC[C@]2(O)C(O)CO C21H36O5 0 Marvin 26.1 7 2026-09-18 +CORTOL InChI InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17?,18?,19?,20?,21+/m1/s1 C21H36O5 0 Marvin 26.1 7 2026-09-18 +CORTOL InChIKey FFPUNPBUZDTHJI-SVKJGYKXSA-N Marvin 26.1 7 2026-09-18 +CORTOLONE SMILE CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CC[C@]2(O)C(O)CO C21H34O5 0 Marvin 26.1 7 2026-09-18 +CORTOLONE InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19?,20?,21+/m1/s1 C21H34O5 0 Marvin 26.1 7 2026-09-18 +CORTOLONE InChIKey JXCOSKURGJMQSG-BIGUCYEBSA-N Marvin 26.1 7 2026-09-18 +CORYDALINE SMILE COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC C22H27NO4 0 Marvin 26.1 7 2026-09-18 +CORYDALINE InChI InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-18 +CORYDALINE InChIKey VRSRXLJTYQVOHC-YEJXKQKISA-N Marvin 26.1 7 2026-09-18 +COUMARALDEHYDE SMILE Oc1ccc(\C=C\C=O)cc1 C9H8O2 0 Marvin 26.1 7 2026-09-18 +COUMARALDEHYDE InChI InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ C9H8O2 0 Marvin 26.1 7 2026-09-18 +COUMARALDEHYDE InChIKey CJXMVKYNVIGQBS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +COUMARATE SMILE Oc1ccc(\C=C\C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 +COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 +COUMARATE InChIKey NGSWKAQJJWESNS-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-18 +COUMARIN SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-18 +COUMARIN InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-18 +COUMARIN InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +COUMARYL-ALCOHOL SMILE OC\C=C\c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +COUMARYL-ALCOHOL InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C9H10O2 0 Marvin 26.1 7 2026-09-18 +COUMARYL-ALCOHOL InChIKey PTNLHDGQWUGONS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +CPD-0 SMILE CC1=CC(=O)c2c(O)cc([O-])cc2O1 C10H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-0 InChI InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1 C10H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-0 InChIKey NCUJRUDLFCGVOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-1 SMILE CO[C@H]1C=C2[C@H]3C[NH+](Cc4cc5OCOc5cc34)[C@H]2C[C@@H]1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-1 InChI InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/p+1/t12-,13-,14-,15-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-1 InChIKey MKYLOMHWHWEFCT-AJNGGQMLSA-O Marvin 26.1 7 2026-09-18 +CPD-10 SMILE CC1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 +CPD-10 InChI InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H9,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 +CPD-10 InChIKey CDZYMIMBOQKLDJ-YDYIGBEGSA-J Marvin 26.1 7 2026-09-18 +CPD-1001 SMILE CC(C)c1ccc(C)cc1 C10H14 0 Marvin 26.1 7 2026-09-18 +CPD-1001 InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 C10H14 0 Marvin 26.1 7 2026-09-18 +CPD-1001 InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10011 SMILE [NH3+][C@@H](CCP([O-])=O)C([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +CPD-10011 InChI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +CPD-10011 InChIKey IDBRULKICVRMNG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-10012 SMILE [NH3+]CCC[NH2+]CCC[C@H]([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-18 +CPD-10012 InChI InChI=1S/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C8H21N3O2 2 Marvin 26.1 7 2026-09-18 +CPD-10012 InChIKey PUDIBYZCMYMCQI-ZETCQYMHSA-P Marvin 26.1 7 2026-09-18 +CPD-10013 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O C11H19N3O6P -3 Marvin 26.1 7 2026-09-18 +CPD-10013 InChI InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-3/t6-,7-,8-/m0/s1 C11H19N3O6P -3 Marvin 26.1 7 2026-09-18 +CPD-10013 InChIKey GINJFDRNADDBIN-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 +CPD-10014 SMILE COC1CC(C)C2(O)OC1C(CC(C)C\C(C)=C\C(CC=C)C(=O)CC(O)C(C)C(OC(=O)C1CCCCN1C(=O)C2=O)C(\C)=C\C1CCC(O)C(O)C1)OC C43H67NO12 0 Marvin 26.1 7 2026-09-18 +CPD-10014 InChI InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+ C43H67NO12 0 Marvin 26.1 7 2026-09-18 +CPD-10014 InChIKey VHOPGJHKSPGXIZ-AMASXYNMSA-N Marvin 26.1 7 2026-09-18 +CPD-10016 SMILE COC1CC(CCC1O)\C=C(/C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)C\C(C)=C\C(CC=C)C(=O)CC(O)C1C)OC C44H69NO12 0 Marvin 26.1 7 2026-09-18 +CPD-10016 InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+ C44H69NO12 0 Marvin 26.1 7 2026-09-18 +CPD-10016 InChIKey QJJXYPPXXYFBGM-FWWCNTFXSA-N Marvin 26.1 7 2026-09-18 +CPD-10017 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C39H41N10O24P2 -7 Marvin 26.1 7 2026-09-18 +CPD-10017 InChI InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/p-7/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1 C39H41N10O24P2 -7 Marvin 26.1 7 2026-09-18 +CPD-10017 InChIKey WYXLWMBDMKFRML-CSDPJWOXSA-G Marvin 26.1 7 2026-09-18 +CPD-10019 SMILE [O-]C1=[NH+][C@@H](Cc2ccccc2)C([O-])=N1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10019 InChI InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/p-1/t8-/m0/s1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10019 InChIKey DBOMTIHROGSFTI-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-1002 SMILE CC(C)c1ccc(CO)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-1002 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-1002 InChIKey OIGWAXDAPKFNCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10020 SMILE [O-]C1=[NH+][C@H](Cc2ccccc2)C([O-])=N1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10020 InChI InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/p-1/t8-/m1/s1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10020 InChIKey DBOMTIHROGSFTI-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +CPD-10021 SMILE [O-]C1=N\C(=C/c2c[nH]c3ccccc23)C([O-])=N1 C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 +CPD-10021 InChI InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/p-2/b10-5- C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 +CPD-10021 InChIKey WJZHVBZSCOLDKV-YHYXMXQVSA-L Marvin 26.1 7 2026-09-18 +CPD-10022 SMILE [O-]C1=N\C(=C/c2c[nH]c3ccccc23)C([O-])=N1 C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 +CPD-10022 InChI InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/p-2/b10-5- C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 +CPD-10022 InChIKey WJZHVBZSCOLDKV-YHYXMXQVSA-L Marvin 26.1 7 2026-09-18 +CPD-10023 SMILE CSCC[C@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +CPD-10023 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m1/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +CPD-10023 InChIKey SBKRXUMXMKBCLD-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-10024 SMILE CC(S)C[C@@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +CPD-10024 InChI InChI=1S/C6H10N2O2S/c1-3(11)2-4-5(9)8-6(10)7-4/h3-4,11H,2H2,1H3,(H2,7,8,9,10)/p-1/t3?,4-/m0/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 +CPD-10024 InChIKey AZVYKZVXFUFETE-BKLSDQPFSA-M Marvin 26.1 7 2026-09-18 +CPD-10026 SMILE C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10026 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10026 InChIKey KRCZYMFUWVJCLI-GUBZILKMSA-N Marvin 26.1 7 2026-09-18 +CPD-10027 SMILE C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10027 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10027 InChIKey KRCZYMFUWVJCLI-OPRDCNLKSA-N Marvin 26.1 7 2026-09-18 +CPD-10029 SMILE C[C@H]1CC[C@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10029 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10029 InChIKey KRCZYMFUWVJCLI-AEJSXWLSSA-N Marvin 26.1 7 2026-09-18 +CPD-1003 SMILE CC(C)c1ccc(C=O)cc1 C10H12O 0 Marvin 26.1 7 2026-09-18 +CPD-1003 InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 C10H12O 0 Marvin 26.1 7 2026-09-18 +CPD-1003 InChIKey WTWBUQJHJGUZCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10030 SMILE C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10030 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10030 InChIKey KRCZYMFUWVJCLI-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 +CPD-10031 SMILE C[C@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10031 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10031 InChIKey KRCZYMFUWVJCLI-IVZWLZJFSA-N Marvin 26.1 7 2026-09-18 +CPD-10032 SMILE C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10032 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10032 InChIKey KRCZYMFUWVJCLI-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +CPD-10033 SMILE C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10033 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10033 InChIKey KRCZYMFUWVJCLI-UTLUCORTSA-N Marvin 26.1 7 2026-09-18 +CPD-10034 SMILE C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10034 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10034 InChIKey KRCZYMFUWVJCLI-LPEHRKFASA-N Marvin 26.1 7 2026-09-18 +CPD-10037 SMILE CC(=C)[C@H]1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-10037 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-10037 InChIKey ULDHMXUKGWMISQ-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-10039 SMILE C[C@@H]1CC[C@H](CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10039 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10039 InChIKey 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InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10042 InChIKey AZOCECCLWFDTAP-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +CPD-10044 SMILE C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10044 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10044 InChIKey DNWZWUWUDAGNJB-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 +CPD-10047 SMILE C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10047 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10047 InChIKey NQYDFAGFKCSWGI-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 +CPD-10048 SMILE C[C@@H]1CC[C@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10048 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O2 0 Marvin 26.1 7 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InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10054 InChIKey VMTHAXKUEKKCEY-PDQACDDGSA-I Marvin 26.1 7 2026-09-18 +CPD-10055 SMILE CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-10055 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-10055 InChIKey WKZWTZTZWGWEGE-IVZWLZJFSA-N Marvin 26.1 7 2026-09-18 +CPD-10057 SMILE CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10057 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10065 InChIKey NQYDFAGFKCSWGI-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 +CPD-10066 SMILE CC(=O)CC[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(C)=C C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10066 InChI InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10066 InChIKey VMTHAXKUEKKCEY-PNPVFPMQSA-I Marvin 26.1 7 2026-09-18 +CPD-10068 SMILE C[C@H]1CC[C@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10068 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10068 InChIKey BBKYOZJVRPOMGL-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 +CPD-10069 SMILE C[C@H]1CC[C@@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10069 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10069 InChIKey BBKYOZJVRPOMGL-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +CPD-1007 SMILE CC(C)C(=O)\C=C\C(\C([O-])=O)=C(/O)C([O-])=O C10H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-1007 InChI InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,8-6+ C10H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-1007 InChIKey QIADQBIXDULDTJ-PBOULFJWSA-L Marvin 26.1 7 2026-09-18 +CPD-10071 SMILE CC(CC[C@H](CO)C(C)=C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10071 InChI 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HOWDEROVXAADRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10082 SMILE CC([O-])=NC(Cc1ccc(O)cc1)C([O-])=NC1[C@@H](CO)OC([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H24N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-10082 InChI InChI=1S/C21H25N7O6/c1-10(30)26-13(6-11-2-4-12(31)5-3-11)20(33)27-15-14(7-29)34-21(17(15)32)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,29,31-32H,6-7H2,1H3,(H,26,30)(H,27,33)(H2,22,23,24)/p-1/t13?,14-,15?,17-,21?/m1/s1 C21H24N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-10082 InChIKey KMIFETQCXBGPDB-AYTAQOBQSA-M Marvin 26.1 7 2026-09-18 +CPD-10083 SMILE CNc1[nH+]cnc2n(cnc12)C1O[C@H](CO)C(N=C([O-])C(Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C22H26N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-10083 InChI InChI=1S/C22H27N7O6/c1-11(31)27-14(7-12-3-5-13(32)6-4-12)21(34)28-16-15(8-30)35-22(18(16)33)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,30,32-33H,7-8H2,1-2H3,(H,27,31)(H,28,34)(H,23,24,25)/p-1/t14?,15-,16?,18-,22?/m1/s1 C22H26N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-10083 InChIKey SYBVJJYTHAJORG-VJYWYSEJSA-M Marvin 26.1 7 2026-09-18 +CPD-10085 SMILE CC1CCCCC1O C7H14O 0 Marvin 26.1 7 2026-09-18 +CPD-10085 InChI InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3 C7H14O 0 Marvin 26.1 7 2026-09-18 +CPD-10085 InChIKey NDVWOBYBJYUSMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10086 SMILE CC1CCCC(O)C1 C7H14O 0 Marvin 26.1 7 2026-09-18 +CPD-10086 InChI InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3 C7H14O 0 Marvin 26.1 7 2026-09-18 +CPD-10086 InChIKey HTSABYAWKQAHBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10087 SMILE CCC1CCCCC1O C8H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10087 InChI InChI=1S/C8H16O/c1-2-7-5-3-4-6-8(7)9/h7-9H,2-6H2,1H3 C8H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10087 InChIKey CFYUBZHJDXXXQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10088 SMILE CN(C)c1ncnc2n(cnc12)C1O[C@H](CO)C(N=C([O-])C(Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C23H27N7O6 -2 Marvin 26.1 7 2026-09-18 +CPD-10088 InChI InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/p-2/t15?,16-,17?,19-,23?/m1/s1 C23H27N7O6 -2 Marvin 26.1 7 2026-09-18 +CPD-10088 InChIKey ZMYRMMCUDKHWQQ-OQOXGVQTSA-L Marvin 26.1 7 2026-09-18 +CPD-10089 SMILE CC1=CC(O)CC(C)(C)C1 C9H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10089 InChI InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3 C9H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10089 InChIKey LDRWAWZXDDBHTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10091 SMILE COc1ccc(CC(N=C(C)[O-])C([O-])=NC2[C@@H](CO)OC([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-18 +CPD-10091 InChI InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/p-2/t16?,17-,18?,20-,24?/m1/s1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-18 +CPD-10091 InChIKey LADKVYSQIGJMFP-CKHJIVCFSA-L Marvin 26.1 7 2026-09-18 +CPD-10092 SMILE [O-][N+](=O)c1ccc(cc1)C(=O)CBr C8H6BrNO3 0 Marvin 26.1 7 2026-09-18 +CPD-10092 InChI InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2 C8H6BrNO3 0 Marvin 26.1 7 2026-09-18 +CPD-10092 InChIKey MBUPVGIGAMCMBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10093 SMILE CCCCCC(=O)OCC C8H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10093 InChI InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-10093 InChIKey SHZIWNPUGXLXDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10094 SMILE CC12CCCCC1O2 C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-10094 InChI InChI=1S/C7H12O/c1-7-5-3-2-4-6(7)8-7/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-10094 InChIKey FIEKVYPYFQSFTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10095 SMILE C1CCC2OC2C1 C6H10O 0 Marvin 26.1 7 2026-09-18 +CPD-10095 InChI InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 C6H10O 0 Marvin 26.1 7 2026-09-18 +CPD-10095 InChIKey ZWAJLVLEBYIOTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10096 SMILE C1C2OC2c2ccccc12 C9H8O 0 Marvin 26.1 7 2026-09-18 +CPD-10096 InChI InChI=1S/C9H8O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-4,8-9H,5H2 C9H8O 0 Marvin 26.1 7 2026-09-18 +CPD-10096 InChIKey UKGCFMYYDATGNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10097 SMILE CCCC(CCC)C(O)=N C8H17NO 0 Marvin 26.1 7 2026-09-18 +CPD-10097 InChI InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) C8H17NO 0 Marvin 26.1 7 2026-09-18 +CPD-10097 InChIKey OMOMUFTZPTXCHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10098 SMILE CCCCCC[NH3+] C6H16N 1 Marvin 26.1 7 2026-09-18 +CPD-10098 InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-18 +CPD-10098 InChIKey BMVXCPBXGZKUPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10099 SMILE CCCCCC(O)=N C6H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-10099 InChI InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) C6H13NO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+2/t4-,5-,7-,10-/m1/s1 C10H16N6O3 2 Marvin 26.1 7 2026-09-18 +CPD-10101 InChIKey ILDPUOKUEKVHIL-QYYRPYCUSA-P Marvin 26.1 7 2026-09-18 +CPD-10102 SMILE CC(C)[C@H]1CC[C@H](C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10102 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-10102 InChIKey NFLGAXVYCFJBMK-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 +CPD-10107 SMILE CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-10107 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-10107 InChIKey GGAXPLCKKANQED-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +CPD-10108 SMILE CC(C)[C@H]1CC[C@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-10108 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-10108 InChIKey GGAXPLCKKANQED-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 +CPD-10110 SMILE CC(O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-10110 InChI InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-10110 InChIKey XVULBTBTFGYVRC-HHUCQEJWSA-N Marvin 26.1 7 2026-09-18 +CPD-10113 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10113 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10113 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-18 +CPD-10114 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-10114 InChI InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-10114 InChIKey DTIVNEHSCKVQIB-IYWMVGAKSA-N Marvin 26.1 7 2026-09-18 +CPD-10115 SMILE C[C@@H]1C(O)C(=O)[C@@]2(C)C(CCC=C2C)[C@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O C20H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-10115 InChI InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13?,14-,16?,18-,19-,20+/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-10115 InChIKey ISTOHHFNKVUOKP-HYPWIQCWSA-N Marvin 26.1 7 2026-09-18 +CPD-10116 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10116 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10116 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-18 +CPD-10117 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-10117 InChI InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-10117 InChIKey VHFDWNJLUATPID-AHKHSGQUSA-N Marvin 26.1 7 2026-09-18 +CPD-10118 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C[C@H]1O C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 +CPD-10118 InChI InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,10+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 +CPD-10118 InChIKey NLIHPCYXRYQPSD-BAJZRUMYSA-K Marvin 26.1 7 2026-09-18 +CPD-10120 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1[NH3+] C10H15N6O12P3 -2 Marvin 26.1 7 2026-09-18 +CPD-10120 InChI InChI=1S/C10H17N6O12P3/c11-5-7(17)4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5-,7-,10-/m1/s1 C10H15N6O12P3 -2 Marvin 26.1 7 2026-09-18 +CPD-10120 InChIKey BPRNAIIYYOQQKN-QYYRPYCUSA-L Marvin 26.1 7 2026-09-18 +CPD-10121 SMILE CC1=CN([C@H]2C[C@H]([NH3+])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H14N3O13P3 -4 Marvin 26.1 7 2026-09-18 +CPD-10121 InChI InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H14N3O13P3 -4 Marvin 26.1 7 2026-09-18 +CPD-10121 InChIKey FGYGYHFEBIMMKO-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +CPD-10127 SMILE CN(C)C1N=CNc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H]([NH3+])[C@H]1O C12H20N6O6P -1 Marvin 26.1 7 2026-09-18 +CPD-10127 InChI InChI=1S/C12H21N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9-10,12,19H,3,13H2,1-2H3,(H,14,15)(H2,20,21,22)/p-1/t6-,7-,9-,10?,12-/m1/s1 C12H20N6O6P -1 Marvin 26.1 7 2026-09-18 +CPD-10127 InChIKey INXXRNBDPBDNHK-QWZOQRNMSA-M Marvin 26.1 7 2026-09-18 +CPD-10128 SMILE CN(C)C1N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O C12H21N6O3 1 Marvin 26.1 7 2026-09-18 +CPD-10128 InChI InChI=1S/C12H20N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9-10,12,19-20H,3,13H2,1-2H3,(H,14,15)/p+1/t6-,7-,9-,10?,12-/m1/s1 C12H21N6O3 1 Marvin 26.1 7 2026-09-18 +CPD-10128 InChIKey DSSTVWUKGOEEFW-QWZOQRNMSA-O Marvin 26.1 7 2026-09-18 +CPD-10129 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-10129 InChI InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,10+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-10129 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-O Marvin 26.1 7 2026-09-18 +CPD-10130 SMILE COC1C(C)OC(OC\C(OC)=C2\OC(Oc3ccc(\C=C(/C)\C(\[O-])=N\C4C(CO)OC(C4O)n4cnc5c(ncnc45)N(C)C)cc3)C(O)C2O)C(O)C1OC C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 +CPD-10130 InChI InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/p-1/b17-12+,30-22- C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 +CPD-10130 InChIKey HELPZWNRUYNCJQ-QWJSOBSRSA-M Marvin 26.1 7 2026-09-18 +CPD-10131 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@H]2[C@@H](O)[C@@H](O[C@@H]2C([O-])=O)n2cnc3c(N)[nH+]cnc23)cc1 C20H23N7O6 0 Marvin 26.1 7 2026-09-18 +CPD-10131 InChI InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1 C20H23N7O6 0 Marvin 26.1 7 2026-09-18 +CPD-10131 InChIKey TXYMIIPGRTXESZ-JDZCFQESSA-N Marvin 26.1 7 2026-09-18 +CPD-10135 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](CO)COC1=O C13H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-10135 InChI InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12-/m1/s1 C13H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-10135 InChIKey REAWNMHCBIUKLZ-ZYHUDNBSSA-N Marvin 26.1 7 2026-09-18 +CPD-10137 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C16H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-10137 InChI InChI=1S/C16H28N4O15P2/c1-18-9-12(24)10(22)6(4-21)33-15(9)34-37(29,30)35-36(27,28)31-5-7-11(23)13(25)14(32-7)20-3-2-8(17)19-16(20)26/h2-3,6-7,9-15,18,21-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H2,17,19,26)/p-2/t6-,7+,9-,10-,11+,12-,13+,14+,15+/m0/s1 C16H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-10137 InChIKey CIGMWJSHHWGAQO-PWQKZPJYSA-L Marvin 26.1 7 2026-09-18 +CPD-10139 SMILE CC(=C)[C@@H]1CC[C@]2(C)O[C@@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10139 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10139 InChIKey CCEFMUBVSUDRLG-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 +CPD-10140 SMILE CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10140 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10140 InChIKey CCEFMUBVSUDRLG-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +CPD-10141 SMILE CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10141 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10141 InChIKey CCEFMUBVSUDRLG-AEJSXWLSSA-N Marvin 26.1 7 2026-09-18 +CPD-10142 SMILE CC(=C)[C@H]1CC[C@@]2(C)O[C@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10142 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-10142 InChIKey CCEFMUBVSUDRLG-LPEHRKFASA-N Marvin 26.1 7 2026-09-18 +CPD-10143 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-18 +CPD-10143 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-18 +CPD-10143 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 +CPD-10145 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-18 +CPD-10145 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-18 +CPD-10145 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10146 SMILE NC(=[NH2+])SSC(N)=[NH2+] C2H8N4S2 2 Marvin 26.1 7 2026-09-18 +CPD-10146 InChI InChI=1S/C2H6N4S2/c3-1(4)7-8-2(5)6/h(H3,3,4)(H3,5,6)/p+2 C2H8N4S2 2 Marvin 26.1 7 2026-09-18 +CPD-10146 InChIKey GJLUFTKZCBBYMV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-10147 SMILE N[C@H]1C(O)[C@@H]([NH3+])[C@H](O)C(O)[C@@H]1O C6H15N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-10147 InChI InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+1/t1-,2+,3?,4+,5-,6? C6H15N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-10147 InChIKey ANLMVXSIPASBFL-XGNJAFTASA-O Marvin 26.1 7 2026-09-18 +CPD-10148 SMILE NC(=[NH2+])N[C@H]1[C@H](O)C(O)[C@H](O)[C@@H](NC(N)=[NH2+])C1O C8H20N6O4 2 Marvin 26.1 7 2026-09-18 +CPD-10148 InChI InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3?,4+,5-,6? C8H20N6O4 2 Marvin 26.1 7 2026-09-18 +CPD-10148 InChIKey MSXMXWJPFIDEMT-XGNJAFTASA-P Marvin 26.1 7 2026-09-18 +CPD-10149 SMILE NC(=[NH2+])NC1[C@@H](O)C(O)C(O)C(O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-18 +CPD-10149 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4?,5?,6? C7H16N3O5 1 Marvin 26.1 7 2026-09-18 +CPD-10149 InChIKey LXQDZCCPYLOHOJ-OAVICHNKSA-O Marvin 26.1 7 2026-09-18 +CPD-10150 SMILE NC(=[NH2+])NO CH6N3O 1 Marvin 26.1 7 2026-09-18 +CPD-10150 InChI InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/p+1 CH6N3O 1 Marvin 26.1 7 2026-09-18 +CPD-10150 InChIKey WFBHRSAKANVBKH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10151 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H16N2O3 2 Marvin 26.1 7 2026-09-18 +CPD-10151 InChI InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C6H16N2O3 2 Marvin 26.1 7 2026-09-18 +CPD-10151 InChIKey DTFAJAKTSMLKAT-JDCCYXBGSA-P Marvin 26.1 7 2026-09-18 +CPD-10152 SMILE [NH3+]C1CC(O)C(O)C([NH3+])C1O C6H16N2O3 2 Marvin 26.1 7 2026-09-18 +CPD-10152 InChI InChI=1S/C6H14N2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h2-6,9-11H,1,7-8H2/p+2 C6H16N2O3 2 Marvin 26.1 7 2026-09-18 +CPD-10152 InChIKey FEKVBGUMJMUMFQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-10157 SMILE [Fe++].[NH3+][C@@H](CC[NH2+][C@@H](CCN1CCC1C([O-])=O)C([O-])=O)C([O-])=O C12H20FeN3O6 1 Marvin 26.1 7 2026-09-18 +CPD-10157 InChI InChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/q;+2/p-1/t7-,8-,9?;/m0./s1 C12H20FeN3O6 1 Marvin 26.1 7 2026-09-18 +CPD-10157 InChIKey JIBPFVLGFJYRFE-IWKQBAGXSA-M Marvin 26.1 7 2026-09-18 +CPD-10158 SMILE C[C@H]1CCC[C@@]2(C)CCCC[C@]12O C12H22O 0 Marvin 26.1 7 2026-09-18 +CPD-10158 InChI InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 C12H22O 0 Marvin 26.1 7 2026-09-18 +CPD-10158 InChIKey JLPUXFOGCDVKGO-TUAOUCFPSA-N Marvin 26.1 7 2026-09-18 +CPD-10159 SMILE C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10159 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10159 InChIKey ZVZPKUXZGROCDB-IFRRKGDKSA-N Marvin 26.1 7 2026-09-18 +CPD-10160 SMILE C[C@H]1CCC[C@@]2(C)CCC=CC12 C12H20 0 Marvin 26.1 7 2026-09-18 +CPD-10160 InChI InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1 C12H20 0 Marvin 26.1 7 2026-09-18 +CPD-10160 InChIKey HDVGBFCTHLFNEE-ASKATJPDSA-N Marvin 26.1 7 2026-09-18 +CPD-10162 SMILE CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C20H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10162 InChI InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10162 InChIKey XIJDBHLQUYAZJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10163 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-10163 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-10163 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-10164 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-10164 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-10164 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-18 +CPD-10165 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-10165 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-10165 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 +CPD-10166 SMILE CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-10166 InChI InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1 C20H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-10166 InChIKey JJDSVOQKAOJVOK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-10167 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-10167 InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-10167 InChIKey RYFFZJHGQCKWMV-YUNKPMOVSA-N Marvin 26.1 7 2026-09-18 +CPD-10168 SMILE CC(=O)CCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-10168 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3 C20H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-10168 InChIKey JGXCLZAVTLWCBF-UHFFFAOYSA-N Marvin 26.1 7 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OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10220 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10220 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-18 +CPD-10223 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD-10223 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD-10223 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-18 +CPD-10224 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +CPD-10224 InChI InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +CPD-10224 InChIKey BQCCAEOLPYCBAE-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 +CPD-10225 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-10225 InChI InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-10225 InChIKey FNLHPZUNSZDBLN-CBPJZXOFSA-M Marvin 26.1 7 2026-09-18 +CPD-10226 SMILE [NH3+][C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@]1(O)CO C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-10226 InChI InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-10226 InChIKey KYORZMSTOXVELJ-ARQDHWQXSA-M Marvin 26.1 7 2026-09-18 +CPD-10227 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C=[NH2+] C4H9NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-10227 InChI InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 C4H9NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-10227 InChIKey PXPUXFCEGUOIKX-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 +CPD-10228 SMILE [NH3+][C@H](CC(=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-10228 InChI InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/t3-,5-,6+/m1/s1 C7H12NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-10228 InChIKey ZGCVXINXGQLNFK-PUFIMZNGSA-L Marvin 26.1 7 2026-09-18 +CPD-10229 SMILE [NH3+][C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H11NO5 0 Marvin 26.1 7 2026-09-18 +CPD-10229 InChI InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1 C7H11NO5 0 Marvin 26.1 7 2026-09-18 +CPD-10229 InChIKey WEKGHNWYEFXAQP-SYTVJDICSA-N Marvin 26.1 7 2026-09-18 +CPD-1023 SMILE CC(=O)N(O)CCC[NH3+] C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-1023 InChI InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-1023 InChIKey GESGFMPICZBILN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10230 SMILE [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD-10230 InChI InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD-10230 InChIKey NTKDYXWKDJOXSZ-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +CPD-10231 SMILE Nc1cc(O)cc(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10231 InChI InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10231 InChIKey QPEJHSFTZVMSJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10236 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-10236 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-10236 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 +CPD-10237 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-10237 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-10237 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M Marvin 26.1 7 2026-09-18 +CPD-10238 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H42NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-10238 InChI InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1 C34H42NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-10238 InChIKey SZBBSPYCRZEOIN-KATQMFCOSA-M Marvin 26.1 7 2026-09-18 +CPD-10239 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H40NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-10239 InChI InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1 C34H40NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-10239 InChIKey VCKBLTRSSYIXLX-KATQMFCOSA-M Marvin 26.1 7 2026-09-18 +CPD-10240 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O C35H41NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-10240 InChI InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C35H41NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-10240 InChIKey NCODPHFFVLKXKM-UIYPQIFSSA-L Marvin 26.1 7 2026-09-18 +CPD-10241 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-10241 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-10241 InChIKey MHOUUNHTVCQAIF-HRFOQIDISA-M Marvin 26.1 7 2026-09-18 +CPD-10242 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-10242 InChI InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-2/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-10242 InChIKey VFGOUSMZKMNRLA-CVQHHNHTSA-L Marvin 26.1 7 2026-09-18 +CPD-10243 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-10243 InChI InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/p-2/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C35H43NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-10243 InChIKey PHKOJKSYBBXXED-OCENJLCRSA-L Marvin 26.1 7 2026-09-18 +CPD-10244 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10244 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10244 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 +CPD-10245 SMILE CC\C=C\C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10245 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3+,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10245 InChIKey DTOSIQBPPRVQHS-NSAMXNATSA-M Marvin 26.1 7 2026-09-18 +CPD-10246 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-10246 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-10246 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10247 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-10247 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-10247 InChIKey QFBWOLBPVQLZEH-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 +CPD-10254 SMILE CCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10254 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10254 InChIKey CQXSJFXWARGOBE-PCRJDALTSA-I Marvin 26.1 7 2026-09-18 +CPD-10255 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10255 InChI InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10255 InChIKey JDKLSTJMXDRYAJ-PCRJDALTSA-I Marvin 26.1 7 2026-09-18 +CPD-10256 SMILE Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-10256 InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- C21H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-10256 InChIKey OOXBEOHCOCMKAC-UTOQUPLUSA-N Marvin 26.1 7 2026-09-18 +CPD-10257 SMILE COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 C22H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-10257 InChI InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8- C22H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-10257 InChIKey GKGSHNPKQBMHTD-AFJQJTPPSA-N Marvin 26.1 7 2026-09-18 +CPD-10258 SMILE COc1cc(O)c(O)c(CCCCCCC\C=C/C\C=C/CC=C)c1 C22H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-10258 InChI InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(25-2)18-21(23)22(19)24/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5-,9-8- C22H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-10258 InChIKey WYDMSRWLWYJAPH-AFJQJTPPSA-N Marvin 26.1 7 2026-09-18 +CPD-10259 SMILE COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10259 InChI InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8- C22H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10259 InChIKey FGWRUVXUQWGLOX-AFJQJTPPSA-M Marvin 26.1 7 2026-09-18 +CPD-10260 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10260 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10260 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +CPD-10261 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10261 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10261 InChIKey WZMAIEGYXCOYSH-MKPUJKMASA-I Marvin 26.1 7 2026-09-18 +CPD-10262 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10262 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10262 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-18 +CPD-10263 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-10263 InChI InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-10263 InChIKey DGAGPZOBTQYNRE-VMSIWEJCSA-N Marvin 26.1 7 2026-09-18 +CPD-10267 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10267 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10267 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-10269 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10269 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10269 InChIKey QBYOCCWNZAOZTL-MDMKAECGSA-I Marvin 26.1 7 2026-09-18 +CPD-10270 SMILE CCCCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10270 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10270 InChIKey XDUHQPOXLUAVEE-MBEFLBOUSA-I Marvin 26.1 7 2026-09-18 +CPD-10271 SMILE CC[C@H](C)[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10271 InChI InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10271 InChIKey YEGAKLYOVHUQIJ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +CPD-10272 SMILE CC[C@H](C)[C@H](N(O)O)C([O-])=O C6H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10272 InChI InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10272 InChIKey SCCQCCCXSLYFHJ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +CPD-10273 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-10273 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-10273 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-18 +CPD-10274 SMILE CC[C@H](C)\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-10274 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-10274 InChIKey SEWWFHKIKWFJNV-YIWIKUPCSA-N Marvin 26.1 7 2026-09-18 +CPD-10275 SMILE CC[C@H](C)C#N C5H9N 0 Marvin 26.1 7 2026-09-18 +CPD-10275 InChI InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 C5H9N 0 Marvin 26.1 7 2026-09-18 +CPD-10275 InChIKey RCEJCSULJQNRQQ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-10277 SMILE CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H19NO6 0 Marvin 26.1 7 2026-09-18 +CPD-10277 InChI InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-18 +CPD-10277 InChIKey WEWBWVMTOYUPHH-QHAQEBJBSA-N Marvin 26.1 7 2026-09-18 +CPD-10278 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10278 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10278 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 +CPD-10279 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10279 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10279 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 +CPD-10280 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10280 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10280 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 +CPD-10282 SMILE CCCCCCCCCCC\C=C\C=C\C=C\C=C\C=C\C([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10282 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)/p-1/b13-12+,15-14+,17-16+,19-18+,21-20+ C22H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10282 InChIKey YEKFYCQGYMVFKR-MBFZXKRTSA-M Marvin 26.1 7 2026-09-18 +CPD-10283 SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10283 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10283 InChIKey RKCOGGUHKPTOQJ-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 +CPD-10284 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10284 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10284 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +CPD-10285 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-10285 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-10285 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-18 +CPD-10290 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C)C(C)C C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 +CPD-10290 InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p-6/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 +CPD-10290 InChIKey IUAYMJGZBVDSGL-XNNAEKOYSA-H Marvin 26.1 7 2026-09-18 +CPD-10291 SMILE O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +CPD-10291 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +CPD-10291 InChIKey CXQWRCVTCMQVQX-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 +CPD-10296 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10296 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10296 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-18 +CPD-10299 SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-10299 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-10299 InChIKey DLRVVLDZNNYCBX-JZSVMVJISA-N Marvin 26.1 7 2026-09-18 +CPD-103 SMILE O=COCc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-103 InChI InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-103 InChIKey UYWQUFXKFGHYNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10301 SMILE NC(=[NH2+])NCCCC(N=C([O-])CC([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10301 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10301 InChIKey QCGCETFHYOEVAI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10303 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-10303 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-10303 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-18 +CPD-10307 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-10307 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-10307 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-18 +CPD-10308 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-10308 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-10308 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-18 +CPD-10309 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-18 +CPD-10309 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16?,17+,18-/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-18 +CPD-10309 InChIKey OJSLFVXSYWEYPC-KPCFHAMBSA-K Marvin 26.1 7 2026-09-18 +CPD-10313 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +CPD-10313 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +CPD-10313 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-18 +CPD-10314 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +CPD-10314 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 +CPD-10314 InChIKey GZLIMKLKXDFTJR-ZVWGYSLJSA-H Marvin 26.1 7 2026-09-18 +CPD-10318 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 +CPD-10318 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 +CPD-10318 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-18 +CPD-10320 SMILE CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10320 InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10320 InChIKey CCPPLLJZDQAOHD-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 +CPD-10321 SMILE CCC(C)C1N=C([O-])C2CCCN2C(=O)C(CC(C)C)OC(=O)CCN=C([O-])C(C)N(C)C(=O)C(C(C)C)N(C)C1=O C30H49N5O7 -2 Marvin 26.1 7 2026-09-18 +CPD-10321 InChI InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/p-2 C30H49N5O7 -2 Marvin 26.1 7 2026-09-18 +CPD-10321 InChIKey GNBHVMBELHWUIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10322 SMILE C1CCC(CC1)N=C=NC1CCCCC1 C13H22N2 0 Marvin 26.1 7 2026-09-18 +CPD-10322 InChI InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 C13H22N2 0 Marvin 26.1 7 2026-09-18 +CPD-10322 InChIKey QOSSAOTZNIDXMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10323 SMILE CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)[C@H](OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC([O-])=N)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C C46H74NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-10323 InChI InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/p-1/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1 C46H74NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-10323 InChIKey DJZCTUVALDDONK-HQMSUKCRSA-M Marvin 26.1 7 2026-09-18 +CPD-10324 SMILE NC(=[NH2+])N=C(O)c1nc(Cl)c(N)nc1N C6H9ClN7O 1 Marvin 26.1 7 2026-09-18 +CPD-10324 InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1 C6H9ClN7O 1 Marvin 26.1 7 2026-09-18 +CPD-10324 InChIKey XSDQTOBWRPYKKA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10325 SMILE CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O)[C@H](C)[C@H](O1)C(C)C C35H58O9 0 Marvin 26.1 7 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InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/p-2/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-18 +CPD-10345 InChIKey BGPMMCPSTAYIEL-JWUFSHJESA-L Marvin 26.1 7 2026-09-18 +CPD-10347 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-18 +CPD-10347 InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-18 +CPD-10347 InChIKey HGUVPEBGCAVWID-KETMJRJWSA-M Marvin 26.1 7 2026-09-18 +CPD-10348 SMILE 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InChI=1S/C26H28O14/c27-7-16-20(32)22(34)23(35)25(39-16)18-15(40-26-24(36)19(31)12(30)8-37-26)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,12,16,19-20,22-28,30-36H,7-8H2/p-1/t12-,16-,19+,20-,22+,23-,24-,25+,26+/m1/s1 C26H27O14 -1 Marvin 26.1 7 2026-09-18 +CPD-10349 InChIKey YWTMOKNFGZQLRN-XKDPPCGASA-M Marvin 26.1 7 2026-09-18 +CPD-10353 SMILE C[C@@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-10353 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-10353 InChIKey ROWKJAVDOGWPAT-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +CPD-10354 SMILE CC(=O)C(C)(C)O C5H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-10354 InChI InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-10354 InChIKey BNDRWEVUODOUDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10356 SMILE COc1cc(\C=C\COC(=O)CCCC\C=C\C(C)C)ccc1O C20H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-10356 InChI InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ C20H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-10356 InChIKey ZEWSMOFWZCBFSU-OAMUUVBCSA-N Marvin 26.1 7 2026-09-18 +CPD-10358 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-10358 InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-10358 InChIKey XMOCLSLCDHWDHP-SWLSCSKDSA-N Marvin 26.1 7 2026-09-18 +CPD-10359 SMILE O[C@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 +CPD-10363 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +CPD-10364 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C23H36O20 0 Marvin 26.1 7 2026-09-18 +CPD-10366 SMILE COC(Cc1ccccc1)C(C)\C=C(/C)\C=C\C1N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(C)C(\N=C(\O)/C(=C\C)/N(C)C(=O)CCC(N=C([O-])C1C)C([O-])=O)C([O-])=O C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 +CPD-10366 InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-4/b17-16+,23-21+,31-8+ C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 +CPD-10366 InChIKey IXBQSRWSVIBXNC-ANPQUZCZSA-J Marvin 26.1 7 2026-09-18 +CPD-10368 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(O)CCC(N=C([O-])[C@H](CCc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC([O-])=N)N=C[O-])[C@@H](C)OC1=O)C2=O C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10368 InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/p-6/t22-,23+,24+,29+,30-,31?,32-,35?,36-,37-,38-/m0/s1 C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10368 InChIKey HVJQTJPQRUVUKC-KWUULNTLSA-H Marvin 26.1 7 2026-09-18 +CPD-10369 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10369 InChI InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/p-6 C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10369 InChIKey OWICVIMBSMKDHR-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +CPD-10370 SMILE CCCC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 +CPD-10370 InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/p-8/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 +CPD-10370 InChIKey UEVIIAJOLZZKQH-PFARYBADSA-F Marvin 26.1 7 2026-09-18 +CPD-10371 SMILE CCCC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 +CPD-10371 InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/p-8/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 +CPD-10371 InChIKey VJNXGGVCMFEVSM-ZABMOCCYSA-F Marvin 26.1 7 2026-09-18 +CPD-10372 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 +CPD-10372 InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/p-6/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 +CPD-10372 InChIKey TZHROWIOAVYSMP-YOTVQMMASA-H Marvin 26.1 7 2026-09-18 +CPD-10373 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](Cc2ccccc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 +CPD-10373 InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/p-6/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 +CPD-10373 InChIKey OYHPNVXZUBWKJE-NDJHOONXSA-H Marvin 26.1 7 2026-09-18 +CPD-10374 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](Cc2ccc(C)cc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 +CPD-10374 InChI InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/p-6/b43-19-/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 +CPD-10374 InChIKey IFBHVTFUCLENGH-VHTRSIFJSA-H Marvin 26.1 7 2026-09-18 +CPD-10375 SMILE CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-10375 InChI InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-10375 InChIKey UGNRFJOMRFTXSQ-ITRHSTPOSA-N Marvin 26.1 7 2026-09-18 +CPD-10376 SMILE CO[C@@H](CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 +CPD-10376 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21+,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 +CPD-10376 InChIKey LUEYTMPPCOCKBX-KTJODWGBSA-N Marvin 26.1 7 2026-09-18 +CPD-10377 SMILE CO[C@H](CC\C(C)=C\C=C/CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 +CPD-10377 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7-,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 +CPD-10377 InChIKey LUEYTMPPCOCKBX-ROLIPQDHSA-N Marvin 26.1 7 2026-09-18 +CPD-10378 SMILE CC[C@@H](C)[C@@H](N=C([O-])[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C([O-])=NCCCCNC(N)=[NH2+])OS([O-])(=O)=O C29H44N6O9S -2 Marvin 26.1 7 2026-09-18 +CPD-10378 InChI InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/p-2/t17-,19+,21-,22+,23+,24-,25-/m1/s1 C29H44N6O9S -2 Marvin 26.1 7 2026-09-18 +CPD-10378 InChIKey WZVRXEOKWMIDDV-HTKJFTDNSA-L Marvin 26.1 7 2026-09-18 +CPD-10379 SMILE CN1C2=CC(=[NH2+])C=CC2=Nc2c1cccc2C([O-])=O C14H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-10379 InChI InChI=1S/C14H11N3O2/c1-17-11-4-2-3-9(14(18)19)13(11)16-10-6-5-8(15)7-12(10)17/h2-7,15H,1H3,(H,18,19) C14H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-10379 InChIKey BYCCNAAWRIKPAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10380 SMILE CCCCCCC[C@H]([NH3+])[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C34H48N4O9S -2 Marvin 26.1 7 2026-09-18 +CPD-10380 InChI InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/p-2/t26-,27-,28-,29-,30-,48?/m0/s1 C34H48N4O9S -2 Marvin 26.1 7 2026-09-18 +CPD-10380 InChIKey LCOSSHYAIKTVFM-VKRCEVIMSA-L Marvin 26.1 7 2026-09-18 +CPD-10381 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(N=C([O-])C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 +CPD-10381 InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7 C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 +CPD-10381 InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 +CPD-10382 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H](N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 +CPD-10382 InChI InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 +CPD-10382 InChIKey BIEZHRIRLVWXFT-FDAUJORUSA-G Marvin 26.1 7 2026-09-18 +CPD-10383 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10383 InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6 C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10383 InChIKey NPFMRWVLZMWWHA-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +CPD-10384 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10384 InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10384 InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-H Marvin 26.1 7 2026-09-18 +CPD-10385 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10385 InChI InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6 C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10385 InChIKey OZABBUPKYTXOSK-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 +CPD-10386 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10386 InChI InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/p-6/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10386 InChIKey ZRKGXBXTXWRIOY-UZWCTBGLSA-H Marvin 26.1 7 2026-09-18 +CPD-10387 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10387 InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 +CPD-10387 InChIKey GZJSMNOPCVUYFU-VWEGKJGISA-H Marvin 26.1 7 2026-09-18 +CPD-10388 SMILE CC[C@@H]1N(C)C(=O)CC[C@@H](N=C([O-])[C@@H](C)[C@H](CCC(C)C[C@H](C)[C@H](Cc2ccccc2)OC)N=C([O-])[C@@H](N=C([O-])[C@@H](C)[C@@H](N=C1[O-])C([O-])=O)C(C)C)C([O-])=O C40H57N5O10 -6 Marvin 26.1 7 2026-09-18 +CPD-10388 InChI InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/p-6/t23?,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1 C40H57N5O10 -6 Marvin 26.1 7 2026-09-18 +CPD-10388 InChIKey MESJISIEDVKBAM-AUGMYIQTSA-H Marvin 26.1 7 2026-09-18 +CPD-10389 SMILE CC(C)[C@@H]1[NH+]=C([O-])C2CSC(=N2)[C@H](Cc2ccccc2)N=C([O-])C2CSC(=N2)[C@H](C)N=C([O-])[C@H]2N=C1O[C@@H]2C C27H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10389 InChI InChI=1S/C27H34N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,13-15,17-21H,10-12H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p-2/t14-,15+,17-,18?,19?,20-,21-/m0/s1 C27H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10389 InChIKey WNSIWZVQPOAVNY-XKYJWWAMSA-L Marvin 26.1 7 2026-09-18 +CPD-10390 SMILE CC(C)C1N=C([O-])c2csc(n2)C(Cc2ccccc2)N=C([O-])C2CSC(=N2)C(C)N=C([O-])C2N=C1OC2C C27H29N6O4S2 -3 Marvin 26.1 7 2026-09-18 +CPD-10390 InChI InChI=1S/C27H32N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,12-15,17-18,20-21H,10-11H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p-3 C27H29N6O4S2 -3 Marvin 26.1 7 2026-09-18 +CPD-10390 InChIKey BRLJUCBNCZSZRH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-10391 SMILE CC(C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](N=C(O)c2csc(n2)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C25H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10391 InChI InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/p-2/t13-,16+,17+,18+,19+/m1/s1 C25H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10391 InChIKey USFFWHGVKNECEY-RUZYHRDJSA-L Marvin 26.1 7 2026-09-18 +CPD-10393 SMILE CC(C)[C@H]1N=C(O)c2nc(oc2C)[C@@H](C)N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])c2csc1n2 C21H22N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10393 InChI InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-13(7-33-21)17(29)23-10(4)20-24-12(6-32-20)16(28)22-9(3)19-27-15(11(5)31-19)18(30)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,29)(H,26,30)/p-2/t9-,10-,14-/m1/s1 C21H22N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10393 InChIKey MDIRDFOZMJDCMK-GPCCPHFNSA-L Marvin 26.1 7 2026-09-18 +CPD-10394 SMILE CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C([O-])=N[C@@H](C)c2nc(cs2)C(O)=N1 C30H40N5O6S -1 Marvin 26.1 7 2026-09-18 +CPD-10394 InChI InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/p-1/t18-,19-,21-,23-,25-/m0/s1 C30H40N5O6S -1 Marvin 26.1 7 2026-09-18 +CPD-10394 InChIKey HTERYHQTEBIQTA-USLAZGEGSA-M Marvin 26.1 7 2026-09-18 +CPD-10395 SMILE CC(C)[C@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10395 InChI InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/p-2/t9-,14+/m0/s1 C20H20N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10395 InChIKey CRISVSOALHAQCE-LKFCYVNXSA-L Marvin 26.1 7 2026-09-18 +CPD-10396 SMILE CSCC[C@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD-10396 InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/p-2/t9-,11+/m0/s1 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD-10396 InChIKey DMFUPHMBLSJHNR-GXSJLCMTSA-L Marvin 26.1 7 2026-09-18 +CPD-10398 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2coc(n2)[C@H](C)N=C([O-])[C@H]2COC(=N2)[C@@H](Cc2ccccc2)N=C([O-])c2csc1n2 C27H27N6O5S -3 Marvin 26.1 7 2026-09-18 +CPD-10398 InChI InChI=1S/C27H30N6O5S/c1-4-14(2)21-27-32-20(13-39-27)24(36)29-17(10-16-8-6-5-7-9-16)26-31-18(12-38-26)22(34)28-15(3)25-30-19(11-37-25)23(35)33-21/h5-9,11,13-15,17-18,21H,4,10,12H2,1-3H3,(H,28,34)(H,29,36)(H,33,35)/p-3/t14-,15-,17+,18+,21-/m0/s1 C27H27N6O5S -3 Marvin 26.1 7 2026-09-18 +CPD-10398 InChIKey PNCLWRPJCHTJRB-XJSPYZKOSA-K Marvin 26.1 7 2026-09-18 +CPD-10399 SMILE CCC(C)C1N=C([O-])c2coc(n2)C(C)N=C([O-])C(CO)N=C([O-])C(Cc2ccccc2)N=C([O-])c2csc1n2 C27H28N6O6S -4 Marvin 26.1 7 2026-09-18 +CPD-10399 InChI InChI=1S/C27H32N6O6S/c1-4-14(2)21-27-32-20(13-40-27)25(38)29-17(10-16-8-6-5-7-9-16)22(35)30-18(11-34)23(36)28-15(3)26-31-19(12-39-26)24(37)33-21/h5-9,12-15,17-18,21,34H,4,10-11H2,1-3H3,(H,28,36)(H,29,38)(H,30,35)(H,33,37)/p-4 C27H28N6O6S -4 Marvin 26.1 7 2026-09-18 +CPD-10399 InChIKey YHWCLQASEOOYBT-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-104 SMILE Oc1c([O-])c2cc([nH]c2c2c(cc([nH+]c12)C([O-])=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-104 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-104 InChIKey QZMUBZJJJKIXKV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-10401 SMILE C[C@@H]1N=C([O-])c2csc(n2)C(C)N=C([O-])c2csc(n2)C(C)N=C(O)c2nc1oc2C C19H18N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10401 InChI InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/p-2/t7-,8?,9?/m0/s1 C19H18N6O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-10401 InChIKey VSHFFGIAFGCZHA-UEJVZZJDSA-L Marvin 26.1 7 2026-09-18 +CPD-10402 SMILE CSCC[C@@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD-10402 InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/p-2/t9-,11-/m0/s1 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD-10402 InChIKey DMFUPHMBLSJHNR-ONGXEEELSA-L Marvin 26.1 7 2026-09-18 +CPD-10404 SMILE CCC[C@H]1N=C([O-])c2csc(n2)[C@H](C)N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC)C(C)C C30H47N5O6S -2 Marvin 26.1 7 2026-09-18 +CPD-10404 InChI InChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/p-2/t17-,18-,19-,20+,22-,23-,24-/m0/s1 C30H47N5O6S -2 Marvin 26.1 7 2026-09-18 +CPD-10404 InChIKey LOMSNBSLWHBACM-LNJFAXJLSA-L Marvin 26.1 7 2026-09-18 +CPD-10405 SMILE CC(C)[C@@H]1N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H]([NH+]=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-10405 InChI InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/p-2/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-10405 InChIKey MIDTUAMKJJDHAR-YAWPOEEYSA-L Marvin 26.1 7 2026-09-18 +CPD-10406 SMILE CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C([O-])=N[C@H](Cc1ccccc1)c1nccs1)OC)[NH+](C)[C@@H](C(C)C)C(O)=NC(=O)[C@H]([C@@H](C)CC)N(C)C C43H70N6O6S 0 Marvin 26.1 7 2026-09-18 +CPD-10406 InChI InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)36(27(3)4)41(52)46-42(53)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(43-44-22-24-56-43)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52,53)/t28-,29-,30+,32+,33-,34+,36-,37?,38-,39?/m0/s1 C43H70N6O6S 0 Marvin 26.1 7 2026-09-18 +CPD-10406 InChIKey QUBPPXJLERPMJG-KHXKPWQOSA-N Marvin 26.1 7 2026-09-18 +CPD-10407 SMILE CCCC([O-])=N[C@@H](C)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@H]1[C@H](C)OC(=O)C(N=C([O-])[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H]([C@H](C)O)N2C(O)CC[C@@H](N=C([O-])[C@H](CC(C)C)N=C1[O-])C2=O)C(C)C C45H63ClN8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10407 InChI InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/p-6/t22-,23+,24-,25-,28+,29-,30-,33?,34?,35-,36-,37+/m0/s1 C45H63ClN8O14 -6 Marvin 26.1 7 2026-09-18 +CPD-10407 InChIKey IZUSQHCHSMJXLV-KZVJGMRKSA-H Marvin 26.1 7 2026-09-18 +CPD-10408 SMILE CC[C@H](C)[C@@H](NC([O-])=[NH+][C@@H]1CCCCN=C([O-])[C@H](Cc2ccccc2)N=C([O-])[C@H](C)N(C)C(=O)[C@@H](CCc2ccccc2)N=C([O-])[C@@H](N=C1[O-])[C@@H](C)CC)C([O-])=O C42H56N7O8 -5 Marvin 26.1 7 2026-09-18 +CPD-10408 InChI InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/p-5/t26-,27-,28-,31+,32+,33-,34-,35+/m0/s1 C42H56N7O8 -5 Marvin 26.1 7 2026-09-18 +CPD-10408 InChIKey UHGIIADZWWCEKS-ZOTLXPJXSA-I Marvin 26.1 7 2026-09-18 +CPD-1041 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-1041 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-1041 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-18 +CPD-10411 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-10411 InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-10411 InChIKey XMOCLSLCDHWDHP-IUODEOHRSA-N Marvin 26.1 7 2026-09-18 +CPD-10413 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-10413 InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-10413 InChIKey RSYUFYQTACJFML-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +CPD-10414 SMILE O[C@@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 +CPD-10415 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C99H124N20O17 -16 Marvin 26.1 7 2026-09-18 +CPD-10415 InChI InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/p-16/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1 C99H124N20O17 -16 Marvin 26.1 7 2026-09-18 +CPD-10415 InChIKey ZWCXYZRRTRDGQE-LUPIJMBPSA-A Marvin 26.1 7 2026-09-18 +CPD-10416 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C97H123N19O17 -16 Marvin 26.1 7 2026-09-18 +CPD-10416 InChI InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/p-16/t59-,60-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 C97H123N19O17 -16 Marvin 26.1 7 2026-09-18 +CPD-10416 InChIKey LQSMEVHEYXACJP-DSHASFMGSA-A Marvin 26.1 7 2026-09-18 +CPD-10417 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C97H123N19O18 -16 Marvin 26.1 7 2026-09-18 +CPD-10417 InChI InChI=1S/C97H139N19O18/c1-50(2)37-71(106-84(121)58(17)104-79(120)48-102-94(131)80(54(9)10)103-49-118)87(124)105-59(18)85(122)114-82(56(13)14)96(133)116-83(57(15)16)97(134)115-81(55(11)12)95(132)113-78(44-63-47-101-70-30-24-21-27-67(63)70)93(130)109-72(38-51(3)4)88(125)110-75(41-60-31-33-64(119)34-32-60)91(128)107-74(40-53(7)8)90(127)112-77(43-62-46-100-69-29-23-20-26-66(62)69)92(129)108-73(39-52(5)6)89(126)111-76(86(123)98-35-36-117)42-61-45-99-68-28-22-19-25-65(61)68/h19-34,45-47,49-59,71-78,80-83,99-101,117,119H,35-44,48H2,1-18H3,(H,98,123)(H,102,131)(H,103,118)(H,104,120)(H,105,124)(H,106,121)(H,107,128)(H,108,129)(H,109,130)(H,110,125)(H,111,126)(H,112,127)(H,113,132)(H,114,122)(H,115,134)(H,116,133)/p-16/t58-,59-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 C97H123N19O18 -16 Marvin 26.1 7 2026-09-18 +CPD-10417 InChIKey HABZTEMEEGKJMS-ZVOVLZPRSA-A Marvin 26.1 7 2026-09-18 +CPD-10418 SMILE Oc1ccc(cc1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-18 +CPD-10418 InChI InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-18 +CPD-10418 InChIKey LTPDITOEDOAWRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10419 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/S([O-])(=O)=O C6H3O7S -3 Marvin 26.1 7 2026-09-18 +CPD-10419 InChI InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C6H3O7S -3 Marvin 26.1 7 2026-09-18 +CPD-10419 InChIKey WEJLTUKIYDTEKT-BXTBVDPRSA-K Marvin 26.1 7 2026-09-18 +CPD-1042 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD-1042 InChI InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD-1042 InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 +CPD-10420 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 +CPD-10420 InChI 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InChI=1S/C26H44N7O17P3S2/c1-26(2,21(37)24(38)29-7-5-16(34)28-8-9-54-17(35)6-10-55(3)4)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,5-12H2,1-4H3,(H7-,27,28,29,30,31,34,38,39,40,41,42,43,44,45)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H40N7O17P3S2 -4 Marvin 26.1 7 2026-09-18 +CPD-10473 InChIKey MVWHJSIFNIUPBH-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 +CPD-10474 SMILE Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2C=C(C(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)C(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C26H23N5O19S6 -4 Marvin 26.1 7 2026-09-18 +CPD-10474 InChI InChI=1S/C26H27N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,25-26,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+ C26H23N5O19S6 -4 Marvin 26.1 7 2026-09-18 +CPD-10474 InChIKey CJMOUMQFVQMIFM-FUEWEDNTSA-J Marvin 26.1 7 2026-09-18 +CPD-10475 SMILE Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C26H21N5O19S6 -4 Marvin 26.1 7 2026-09-18 +CPD-10475 InChI InChI=1S/C26H25N5O19S6/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/p-4/b30-28+,31-29+ C26H21N5O19S6 -4 Marvin 26.1 7 2026-09-18 +CPD-10475 InChIKey OTKRGWXWWWNPKU-FUEWEDNTSA-J Marvin 26.1 7 2026-09-18 +CPD-10477 SMILE O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10477 InChI InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10477 InChIKey VEDWXCWBMDQNCV-SCFUHWHPSA-M Marvin 26.1 7 2026-09-18 +CPD-10481 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-10481 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-10481 InChIKey ZNCHPOYZMVVJCK-DIPBILQQSA-N Marvin 26.1 7 2026-09-18 +CPD-10483 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-10483 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-10483 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +CPD-10484 SMILE O[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C14H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10484 InChI InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14-/m1/s1 C14H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10484 InChIKey XWPBBHHZDYSYMS-HKUMRIAESA-M Marvin 26.1 7 2026-09-18 +CPD-10488 SMILE [NH3+]C(CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-10488 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17) C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-10488 InChIKey BYHJHXPTQMMKCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10489 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-18 +CPD-10489 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-18 +CPD-10489 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10490 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-10490 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-10490 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10494 SMILE [Fe+7].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 7 Marvin 26.1 7 2026-09-18 +CPD-10494 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 7 Marvin 26.1 7 2026-09-18 +CPD-10494 InChIKey JUHHELWFFQBSLO-PVPKHRJZSA-N Marvin 26.1 7 2026-09-18 +CPD-10495 SMILE [Fe+6].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 6 Marvin 26.1 7 2026-09-18 +CPD-10495 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+6/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 6 Marvin 26.1 7 2026-09-18 +CPD-10495 InChIKey FNPZWHLRABQYIF-PVPKHRJZSA-N Marvin 26.1 7 2026-09-18 +CPD-10498 SMILE O[C@@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C22H38O19 0 Marvin 26.1 7 2026-09-18 +CPD-10498 InChI InChI=1S/C22H38O19/c23-5-1-35-20(15(31)9(5)25)37-3-7-11(27)12(28)17(33)22(40-7)41-18-8(39-19(34)14(30)13(18)29)4-38-21-16(32)10(26)6(24)2-36-21/h5-34H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1 C22H38O19 0 Marvin 26.1 7 2026-09-18 +CPD-10498 InChIKey HHXODKCLMMLNCM-ABVJEWOGSA-N Marvin 26.1 7 2026-09-18 +CPD-105 SMILE O[C@@H](C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-105 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-105 InChIKey YHXHKYRQLYQUIH-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +CPD-10503 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-10503 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-10503 InChIKey HHVQPBXBALLUDF-QORHGLQKSA-N Marvin 26.1 7 2026-09-18 +CPD-10505 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10505 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10505 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-18 +CPD-10507 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-10507 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-10507 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10510 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-10510 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-10510 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10511 SMILE [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O C16H28O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10511 InChI InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 C16H28O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10511 InChIKey QQHJDPROMQRDLA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10512 SMILE [O-]C(=O)CCCCCCCCCCCCCCC=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10512 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10512 InChIKey NKVUEIHJDGURIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10514 SMILE CCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10514 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10514 InChIKey IMYZYCNQZDBZBQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10515 SMILE CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10515 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17+/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10515 InChIKey VACHUYIREGFMSP-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +CPD-10520 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-10520 InChI InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-10520 InChIKey QQBSPLCHDUCBNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10523 SMILE O[C@H]1Nc2ccccc2[C@H]1O C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-10523 InChI InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7-11H/t7-,8-/m1/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-10523 InChIKey MLCFNGQWWKZFBD-HTQZYQBOSA-N Marvin 26.1 7 2026-09-18 +CPD-10525 SMILE O=C1\C(Nc2ccccc12)=C1/Nc2ccccc2C1=O C16H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10525 InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ C16H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10525 InChIKey COHYTHOBJLSHDF-BUHFOSPRSA-N Marvin 26.1 7 2026-09-18 +CPD-10527 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-10527 InChI InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-10527 InChIKey WGWGXVOAFMLMJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10528 SMILE CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-10528 InChI InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-10528 InChIKey IJFVSSZAOYLHEE-SSEXGKCCSA-N Marvin 26.1 7 2026-09-18 +CPD-10529 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-10529 InChI InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-10529 InChIKey NBVTYGIYKCPHQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10530 SMILE CC(Cc1ccccc1)[NH+](C)Cc1ccccc1 C17H22N 1 Marvin 26.1 7 2026-09-18 +CPD-10530 InChI InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22N 1 Marvin 26.1 7 2026-09-18 +CPD-10530 InChIKey YXKTVDFXDRQTKV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10532 SMILE CCC1(CCC([O-])=NC1=O)c1ccc(N)cc1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10532 InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/p-1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10532 InChIKey ROBVIMPUHSLWNV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10533 SMILE C[C@H](CCC([O-])=O)C1CCC2C3C(O)C(O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10533 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15?,16?,17?,18?,20?,21?,22?,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10533 InChIKey DKPMWHFRUGMUKF-QONOTNIVSA-M Marvin 26.1 7 2026-09-18 +CPD-10534 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10534 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10534 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-18 +CPD-10536 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 C29H44O9 0 Marvin 26.1 7 2026-09-18 +CPD-10536 InChI InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1 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InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,23-,24+,25-,26+,27+,28-,29+/m1/s1 C29H44O8 0 Marvin 26.1 7 2026-09-18 +CPD-10540 InChIKey WQMLFJWIKARBFW-QYLLKCSRSA-N Marvin 26.1 7 2026-09-18 +CPD-10541 SMILE CC1OC(OC2CC(O)C3(C)C(CCC4[C@@H]3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)[C@H](O)C(O)[C@@H]1OC1OC(CO)[C@@H](O)C(O)[C@H]1O C35H54O14 0 Marvin 26.1 7 2026-09-18 +CPD-10541 InChI InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-11-17-4-5-21-20(34(17,3)23(37)12-18)6-8-33(2)19(7-9-35(21,33)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15?,17?,18?,19?,20-,21?,22?,23?,25+,26?,27?,28+,29+,30+,31?,32?,33?,34?,35?/m0/s1 C35H54O14 0 Marvin 26.1 7 2026-09-18 +CPD-10541 InChIKey HCZAFKIGYZFVCO-DFMQWJCXSA-N Marvin 26.1 7 2026-09-18 +CPD-10542 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([O-])=O C28H47O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10552 InChI InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/p-1/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 C28H47O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10552 InChIKey JIFNDZCDNLFAKC-YAODFNMUSA-M Marvin 26.1 7 2026-09-18 +CPD-10553 SMILE CC(CC([O-])=O)[C@H]1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C23H37O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10553 InChI InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/p-1/t12?,13?,14-,15-,16?,17?,18-,19+,21?,22+,23-/m1/s1 C23H37O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10553 InChIKey SHUYNJFEXPRUGR-HVRPCISWSA-M Marvin 26.1 7 2026-09-18 +CPD-10556 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10556 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10556 InChIKey IIWDDMINEZBCTG-RUAADODMSA-I Marvin 26.1 7 2026-09-18 +CPD-10557 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10557 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,27-,28+,29?,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-10557 InChIKey MHVCMYOMCROIEL-JFRVUCCLSA-I Marvin 26.1 7 2026-09-18 +CPD-10559 SMILE [NH3+]CS([O-])(=O)=O CH5NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-10559 InChI InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) CH5NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-10559 InChIKey OBESRABRARNZJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10560 SMILE OCS([O-])(=O)=O CH3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-10560 InChI InChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1 CH3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-10560 InChIKey DETXZQGDWUJKMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10566 SMILE CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-10566 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-22,24,29H,7-11,13-17H2,1-6H3/t19-,20+,21-,22-,24+,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-10566 InChIKey ZWTGNSZOWCZDDE-BNYLYJPMSA-N Marvin 26.1 7 2026-09-18 +CPD-10570 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +CPD-10570 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +CPD-10570 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-18 +CPD-10571 SMILE C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 C21H26N 1 Marvin 26.1 7 2026-09-18 +CPD-10571 InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C21H26N 1 Marvin 26.1 7 2026-09-18 +CPD-10571 InChIKey DOMXUEMWDBAQBQ-WEVVVXLNSA-O Marvin 26.1 7 2026-09-18 +CPD-10574 SMILE Cc1ccccc1C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10574 InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-10574 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10575 SMILE Cc1ccc(C([O-])=O)c(O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10575 InChI InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10575 InChIKey NJESAXZANHETJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10576 SMILE Oc1cc(Cl)ccc1C([O-])=O C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10576 InChI InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)/p-1 C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10576 InChIKey LWXFCZXRFBUOOR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10577 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 +CPD-10577 InChI InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 +CPD-10577 InChIKey WFZKUWGUJVKMHC-DRLBFNKMSA-N Marvin 26.1 7 2026-09-18 +CPD-10578 SMILE C[C@H](CC([O-])=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10578 InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10578 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-18 +CPD-10582 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-10582 InChI InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-10582 InChIKey OFHCOWSQAMBJIW-AVJTYSNKSA-N Marvin 26.1 7 2026-09-18 +CPD-10583 SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10583 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-10583 InChIKey IAJILQKETJEXLJ-SQOUGZDYSA-M Marvin 26.1 7 2026-09-18 +CPD-10585 SMILE O[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10585 InChI InChI=1S/C16H22N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H4-,17,19,20,29,31,32,33,34)/q-1/p-2/t4-,5+,7-,8+,9+,10+,11-,14+/m0/s1 C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10585 InChIKey AOUYBFCHNOLUAI-OJHCZBFESA-L Marvin 26.1 7 2026-09-18 +CPD-10586 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-10586 InChI InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-10586 InChIKey OQIJRBFRXGIHMI-WKNWCLFJSA-N Marvin 26.1 7 2026-09-18 +CPD-10587 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-10587 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-10587 InChIKey YWGOKHMOJTZGBN-WKNWCLFJSA-N Marvin 26.1 7 2026-09-18 +CPD-10588 SMILE 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InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C46H77NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-10741 InChIKey UPNGZNGTSDAVMT-JAQDALRISA-M Marvin 26.1 7 2026-09-18 +CPD-10742 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@@H](O[C@H](C=O)N2C=CC([O-])=NC2=O)C=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-10742 InChI InChI=1S/C17H25N3O17P2/c1-8(24)18-13-15(27)14(26)10(5-22)35-16(13)36-39(31,32)37-38(29,30)33-7-9(4-21)34-12(6-23)20-3-2-11(25)19-17(20)28/h2-4,6,9-10,12-16,22,26-27H,5,7H2,1H3,(H,18,24)(H,29,30)(H,31,32)(H,19,25,28)/p-4/t9-,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-10742 InChIKey GJEXIZXOLURDMW-MSXXSLDFSA-J Marvin 26.1 7 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OC(CCCCCC([O-])=O)(CC([O-])=O)C([O-])=O C10H13O7 -3 Marvin 26.1 7 2026-09-18 +CPD-10749 InChI InChI=1S/C10H16O7/c11-7(12)4-2-1-3-5-10(17,9(15)16)6-8(13)14/h17H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/p-3/t10-/m1/s1 C10H13O7 -3 Marvin 26.1 7 2026-09-18 +CPD-10749 InChIKey WYDMQWDFTNHRRF-SNVBAGLBSA-K Marvin 26.1 7 2026-09-18 +CPD-1075 SMILE Oc1ccc(C=C)cc1 C8H8O 0 Marvin 26.1 7 2026-09-18 +CPD-1075 InChI InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-18 +CPD-1075 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10750 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-10750 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-10750 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-18 +CPD-10751 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10751 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-10751 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-18 +CPD-10752 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-10752 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-10752 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-18 +CPD-10753 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10753 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-10753 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-18 +CPD-10754 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-10754 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-10754 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-18 +CPD-10755 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +CPD-10755 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +CPD-10755 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-18 +CPD-10756 SMILE C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10756 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10756 InChIKey SVURIXNDRWRAFU-SUWDNJBVSA-N Marvin 26.1 7 2026-09-18 +CPD-10757 SMILE C[C@@H]1CCC2C(C)(C)C3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10757 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10757 InChIKey SVURIXNDRWRAFU-GWFSLKOKSA-N Marvin 26.1 7 2026-09-18 +CPD-10758 SMILE CC(C)=CCC\C(C)=C1\CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-10758 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-10758 InChIKey XBGUIVFBMBVUEG-CCEZHUSRSA-N Marvin 26.1 7 2026-09-18 +CPD-10759 SMILE CC(C)=CCCC(C)(O)[C@H]1CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10759 InChI InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-10759 InChIKey RGZSQWQPBWRIAQ-CABCVRRESA-N Marvin 26.1 7 2026-09-18 +CPD-1076 SMILE COc1ccc(cc1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-1076 InChI InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-1076 InChIKey ZEYHEAKUIGZSGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10760 SMILE [NH3+][C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C9H17NO8 0 Marvin 26.1 7 2026-09-18 +CPD-10760 InChI InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1 C9H17NO8 0 Marvin 26.1 7 2026-09-18 +CPD-10760 InChIKey CERZMXAJYMMUDR-YOQZMRDMSA-N Marvin 26.1 7 2026-09-18 +CPD-10762 SMILE CC([O-])=NC1=COC(CO)C(O)C1O C8H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-10762 InChI InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/p-1 C8H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-10762 InChIKey LKFJQOCOGNNTCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10763 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C30H39N6O16P -2 Marvin 26.1 7 2026-09-18 +CPD-10763 InChI InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-2/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H39N6O16P -2 Marvin 26.1 7 2026-09-18 +CPD-10763 InChIKey ZHAHWVAVMXKKOA-NKRFXTRVSA-L Marvin 26.1 7 2026-09-18 +CPD-10764 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2C([O-])=NC(=[NH2+])Nc2nc1C C35H43N7O19P -5 Marvin 26.1 7 2026-09-18 +CPD-10764 InChI InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-5/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1 C35H43N7O19P -5 Marvin 26.1 7 2026-09-18 +CPD-10764 InChIKey ZZZXRXDSTUEPEK-VBKPQRTLSA-I Marvin 26.1 7 2026-09-18 +CPD-10766 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-10766 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-10766 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-18 +CPD-10767 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H27N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-10767 InChI InChI=1S/C20H29N6O8P/c1-9(15-10(2)23-18-16(24-15)19(30)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(27)17(29)14(28)8-34-35(31,32)33/h3-6,9-10,13-14,17,22,27-29H,7-8H2,1-2H3,(H2,31,32,33)(H4,21,23,25,26,30)/p-2/t9-,10+,13+,14-,17+/m1/s1 C20H27N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-10767 InChIKey ZFQSHDINJYPMCG-LBCWATLXSA-L Marvin 26.1 7 2026-09-18 +CPD-10768 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H28N6O5 0 Marvin 26.1 7 2026-09-18 +CPD-10768 InChI InChI=1S/C20H28N6O5/c1-9(15-10(2)23-18-16(24-15)19(31)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(28)17(30)14(29)8-27/h3-6,9-10,13-14,17,22,27-30H,7-8H2,1-2H3,(H4,21,23,25,26,31)/t9-,10+,13+,14-,17+/m1/s1 C20H28N6O5 0 Marvin 26.1 7 2026-09-18 +CPD-10768 InChIKey DRRFDRHVSLHJGW-LBCWATLXSA-N Marvin 26.1 7 2026-09-18 +CPD-1077 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-1077 InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-1077 InChIKey QZZRQURPSRWTLG-UXCAXZQLSA-N Marvin 26.1 7 2026-09-18 +CPD-10770 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C25H35N6O12P -2 Marvin 26.1 7 2026-09-18 +CPD-10770 InChI InChI=1S/C25H37N6O12P/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-41-24-21(36)20(35)16(43-24)9-42-44(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H2,38,39,40)(H4,26,28,30,31,37)/p-2/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C25H35N6O12P -2 Marvin 26.1 7 2026-09-18 +CPD-10770 InChIKey WKBKOGZMQJTIED-IAYFEUEDSA-L Marvin 26.1 7 2026-09-18 +CPD-10771 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C25H35N6O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD-10771 InChI InChI=1S/C25H39N6O18P3/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-45-24-21(36)20(35)16(47-24)9-46-51(41,42)49-52(43,44)48-50(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H,41,42)(H,43,44)(H2,38,39,40)(H4,26,28,30,31,37)/p-4/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C25H35N6O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD-10771 InChIKey VQNWNPAEGLRVCS-IAYFEUEDSA-J Marvin 26.1 7 2026-09-18 +CPD-10772 SMILE O[C@H](CO[C@H]1O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)Cc1ccc(NCc2cnc3NC(=[NH2+])N=C(O)c3n2)cc1 C28H35N6O16P -2 Marvin 26.1 7 2026-09-18 +CPD-10772 InChI InChI=1S/C28H37N6O16P/c29-28-33-24-20(25(42)34-28)32-14(9-31-24)8-30-13-3-1-12(2-4-13)7-15(35)21(39)16(36)10-47-27-23(41)22(40)18(49-27)11-48-51(45,46)50-17(26(43)44)5-6-19(37)38/h1-4,9,15-18,21-23,27,30,35-36,39-41H,5-8,10-11H2,(H,37,38)(H,43,44)(H,45,46)(H3,29,31,33,34,42)/p-2/t15-,16+,17-,18+,21-,22+,23+,27-/m0/s1 C28H35N6O16P -2 Marvin 26.1 7 2026-09-18 +CPD-10772 InChIKey HOGXLCQSFFZHQZ-XRWYNGDTSA-L Marvin 26.1 7 2026-09-18 +CPD-10773 SMILE C[C@@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-10773 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-10773 InChIKey CCVJVKWZZMMBHB-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 +CPD-10774 SMILE C[C@@]1(O)OC[C@H](O)C1(O)O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-10774 InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-10774 InChIKey BVIYGXUQVXBHQS-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 +CPD-10775 SMILE C[C@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-10775 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-10775 InChIKey CCVJVKWZZMMBHB-UCORVYFPSA-N Marvin 26.1 7 2026-09-18 +CPD-10776 SMILE C[C@]1(O)OC[C@H](O)C1(O)O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-10776 InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-10776 InChIKey BVIYGXUQVXBHQS-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +CPD-10777 SMILE C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2 C5H10BO7 -1 Marvin 26.1 7 2026-09-18 +CPD-10777 InChI InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1 C5H10BO7 -1 Marvin 26.1 7 2026-09-18 +CPD-10777 InChIKey ACKRRKSNOOISSG-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +CPD-10778 SMILE O[B-](O)(O)O BH4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10778 InChI InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1 BH4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10778 InChIKey KCFLOKKYWBPKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10779 SMILE CCCCSC[C@H]1C[NH+](Cc2c[nH]c3c2N=CNC3=[NH2+])C[C@@H]1C C17H29N5S 2 Marvin 26.1 7 2026-09-18 +CPD-10779 InChI InChI=1S/C17H27N5S/c1-3-4-5-23-10-14-9-22(7-12(14)2)8-13-6-19-16-15(13)20-11-21-17(16)18/h6,11-12,14,19H,3-5,7-10H2,1-2H3,(H2,18,20,21)/p+2/t12-,14+/m0/s1 C17H29N5S 2 Marvin 26.1 7 2026-09-18 +CPD-10779 InChIKey JCJLQKRSCGYNPF-GXTWGEPZSA-P Marvin 26.1 7 2026-09-18 +CPD-1078 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-1078 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-1078 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-18 +CPD-10780 SMILE CCCC(=O)CC([O-])=N[C@H]1CCOC1=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10780 InChI InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/p-1/t8-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10780 InChIKey YRYOXRMDHALAFL-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-10781 SMILE C[C@@H](O)CC([O-])=N[C@H]1CCOC1=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10781 InChI InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/p-1/t5-,6+/m1/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10781 InChIKey FIXDIFPJOFIIEC-RITPCOANSA-M Marvin 26.1 7 2026-09-18 +CPD-10782 SMILE CCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C12H18NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10782 InChI InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/p-1/t10-/m0/s1 C12H18NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10782 InChIKey FXCMGCFNLNFLSH-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-10783 SMILE CCCCCCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C16H26NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10783 InChI InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/p-1/t14-/m0/s1 C16H26NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10783 InChIKey PHSRRHGYXQCRPU-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 +CPD-10784 SMILE CCCC([O-])=N[C@H]1CCOC1=O C8H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10784 InChI InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C8H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10784 InChIKey VFFNZZXXTGXBOG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-10785 SMILE CCCCCCCC([O-])=N[C@H]1CCOC1=O C12H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10785 InChI InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C12H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-10785 InChIKey JKEJEOJPJVRHMQ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-10786 SMILE CCCCCCCCCC(=O)[C@@H](O)CC C13H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-10786 InChI InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C13H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-10786 InChIKey OWRHIIOUJRCXDH-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-10787 SMILE CCCCCCCCCCCC(=O)[C@@H](O)CC C15H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-10787 InChI InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(17)14(16)4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1 C15H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-10787 InChIKey BQRGHMCHOJLOLX-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-10788 SMILE CN1CC(=O)N(C1=N)P([O-])([O-])=O C4H6N3O4P -2 Marvin 26.1 7 2026-09-18 +CPD-10788 InChI InChI=1S/C4H8N3O4P/c1-6-2-3(8)7(4(6)5)12(9,10)11/h5H,2H2,1H3,(H2,9,10,11)/p-2 C4H6N3O4P -2 Marvin 26.1 7 2026-09-18 +CPD-10788 InChIKey WGFPKVYOZXLIPN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10789 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 +CPD-10789 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 +CPD-10789 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-18 +CPD-10790 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +CPD-10790 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 +CPD-10790 InChIKey SYTZKXOAVUXHFS-JEXNNBSLSA-O Marvin 26.1 7 2026-09-18 +CPD-10791 SMILE CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-10791 InChI InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C6H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-10791 InChIKey XBUYIELOLLPBOC-PHDIDXHHSA-L Marvin 26.1 7 2026-09-18 +CPD-10792 SMILE CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-10792 InChI InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-10792 InChIKey IFMHGOADXGYWMO-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +CPD-10793 SMILE [O-]P([O-])(=O)OCC(=O)C=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 +CPD-10793 InChI InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 +CPD-10793 InChIKey NZAAQWRNVFEKME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10794 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-10794 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O 0 Marvin 26.1 7 2026-09-18 +CPD-1081 InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O 0 Marvin 26.1 7 2026-09-18 +CPD-1081 InChIKey PESKGJQREUXSRR-UXIWKSIVSA-N Marvin 26.1 7 2026-09-18 +CPD-10812 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-10812 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-10812 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 +CPD-10813 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +CPD-10813 InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +CPD-10813 InChIKey HZCBWYNLGPIQRK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-10814 SMILE [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O C7H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-10814 InChI InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 C7H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-10814 InChIKey KZNQNBZMBZJQJO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-10815 SMILE COP([O-])([O-])=O CH3O4P -2 Marvin 26.1 7 2026-09-18 +CPD-10815 InChI InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)/p-2 CH3O4P -2 Marvin 26.1 7 2026-09-18 +CPD-10815 InChIKey CAAULPUQFIIOTL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10816 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-10816 InChI InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6+,7-,8-,9+,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-10816 InChIKey VCWMRQDBPZKXKG-OSOMVMCLSA-N Marvin 26.1 7 2026-09-18 +CPD-10818 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 +CPD-10818 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 +CPD-10818 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-10819 SMILE C[C@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-10819 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-10819 InChIKey LHQIJBMDNUYRAM-DZSWIPIPSA-O Marvin 26.1 7 2026-09-18 +CPD-1082 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/p-1/b5-3+ C7H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10834 InChIKey BTBYWUKVNBYVCS-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +CPD-10835 SMILE Nc1ccc(N)cc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-10835 InChI InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-10835 InChIKey CBCKQZAAMUWICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10836 SMILE Cc1ccc(Cl)cc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-10836 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-10836 InChIKey FUNUTBJJKQIVSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10837 SMILE Cc1cc(Cl)ccc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-10837 InChI InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-10837 InChIKey KFAKZJUYBOYVKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10838 SMILE Cc1ccc(Cl)c(Cl)c1 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-10838 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-10838 InChIKey WYUIWKFIFOJVKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10839 SMILE CC1=CC(Cl)=C(Cl)[C@H](O)[C@@H]1O C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10839 InChI InChI=1S/C7H8Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10839 InChIKey HAEZWMIMFXBBFL-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 +CPD-1084 SMILE CC(=C)C1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-1084 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-1084 InChIKey RUMOYJJNUMEFDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10840 SMILE Cc1cc(Cl)c(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10840 InChI InChI=1S/C7H6Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10840 InChIKey VKCSWICBDWFLLJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10841 SMILE C\C(=C\C(\Cl)=C(\Cl)C([O-])=O)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10841 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)2-4(8)5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b3-2-,5-4- C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10841 InChIKey CSFMAYVOTFCDTC-LDIADDGTSA-L Marvin 26.1 7 2026-09-18 +CPD-10842 SMILE CC1=C\C(OC1=O)=C(\Cl)C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10842 InChI InChI=1S/C7H5ClO4/c1-3-2-4(12-7(3)11)5(8)6(9)10/h2H,1H3,(H,9,10)/p-1/b5-4- C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10842 InChIKey XYOSONPHVWTSJL-PLNGDYQASA-M Marvin 26.1 7 2026-09-18 +CPD-10843 SMILE C\C(=C\C(=O)C(Cl)C([O-])=O)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10843 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)2-4(9)5(8)7(12)13/h2,5H,1H3,(H,10,11)(H,12,13)/p-2/b3-2- C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10843 InChIKey MSSBQQMQTYJNHE-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +CPD-10844 SMILE CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10844 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10844 InChIKey KECVAQLNZFMLLN-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +CPD-10845 SMILE C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10845 InChI InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10845 InChIKey YXWGPDFKFBYCFE-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-18 +CPD-10846 SMILE C\C(=C(/Cl)C([O-])=O)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10846 InChI InChI=1S/C7H7ClO5/c1-3(6(8)7(12)13)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-10846 InChIKey DIVQZDMOIKAXFC-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-18 +CPD-10847 SMILE C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10847 InChI InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10847 InChIKey KPWMDCDICLSMLX-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +CPD-10848 SMILE CC1=C(Cl)C(=O)O\C1=C\C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10848 InChI InChI=1S/C7H5ClO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h2H,1H3,(H,9,10)/p-1/b4-2+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10848 InChIKey QSJKYXQBAJXGNN-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +CPD-10849 SMILE CC1=C(Cl)\C(OC1=O)=C/C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10849 InChI InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10849 InChIKey OYEYSZZDZDSDCR-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +CPD-1085 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-1085 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-1085 InChIKey BHQCQFFYRZLCQQ-KRHHAYMPSA-M Marvin 26.1 7 2026-09-18 +CPD-10850 SMILE CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10850 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10850 InChIKey LQQCBKRSWIGKFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10851 SMILE CC1=C(Cl)C(=O)OC1C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10851 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)7(12)13-5(2)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-10851 InChIKey SZWLKMNDJDVAHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10852 SMILE C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10852 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10852 InChIKey NWPNKOYCKBKKCL-JWVZGZSZSA-L Marvin 26.1 7 2026-09-18 +CPD-10853 SMILE C\C(\C=C(\Cl)C([O-])=O)=C(/Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10853 InChI InChI=1S/C7H6Cl2O4/c1-3(5(9)7(12)13)2-4(8)6(10)11/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+,5-3+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-10853 InChIKey VZTAXNZJLYAMBI-ZUVMSYQZSA-L Marvin 26.1 7 2026-09-18 +CPD-10854 SMILE Cc1c(Cl)cc(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10854 InChI InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10854 InChIKey WHZYTTYRNXQNQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10855 SMILE Cc1cc(Cl)c(O)c(O)c1Cl C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10855 InChI InChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-10855 InChIKey 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Marvin 26.1 7 2026-09-18 +CPD-10866 InChI InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5ClO 0 Marvin 26.1 7 2026-09-18 +CPD-10866 InChIKey ISPYQTSUDJAMAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10867 SMILE Oc1ccc(Cl)cc1Br C6H4BrClO 0 Marvin 26.1 7 2026-09-18 +CPD-10867 InChI InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H C6H4BrClO 0 Marvin 26.1 7 2026-09-18 +CPD-10867 InChIKey ZIYRDJLAJYTELF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10868 SMILE Oc1cccc(Cl)c1 C6H5ClO 0 Marvin 26.1 7 2026-09-18 +CPD-10868 InChI InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H C6H5ClO 0 Marvin 26.1 7 2026-09-18 +CPD-10868 InChIKey HORNXRXVQWOLPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1087 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-1087 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-1087 InChIKey IOIZWEJGGCZDOL-RQDYSCIWSA-N Marvin 26.1 7 2026-09-18 +CPD-10870 SMILE Oc1ccc(Cl)cc1 C6H5ClO 0 Marvin 26.1 7 2026-09-18 +CPD-10870 InChI InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H C6H5ClO 0 Marvin 26.1 7 2026-09-18 +CPD-10870 InChIKey WXNZTHHGJRFXKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10876 SMILE Oc1cc(F)cc(Cl)c1O C6H4ClFO2 0 Marvin 26.1 7 2026-09-18 +CPD-10876 InChI InChI=1S/C6H4ClFO2/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9-10H C6H4ClFO2 0 Marvin 26.1 7 2026-09-18 +CPD-10876 InChIKey IQLRXFKHHUGYDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10877 SMILE Oc1c(O)c(Cl)ccc1F C6H4ClFO2 0 Marvin 26.1 7 2026-09-18 +CPD-10877 InChI InChI=1S/C6H4ClFO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H C6H4ClFO2 0 Marvin 26.1 7 2026-09-18 +CPD-10877 InChIKey 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InChI=1S/C6H4ClFO4/c7-4(6(11)12)1-3(8)2-5(9)10/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ C6H2ClFO4 -2 Marvin 26.1 7 2026-09-18 +CPD-10880 InChIKey LIBQKSZWDVZWAH-DXLKSGPOSA-L Marvin 26.1 7 2026-09-18 +CPD-10881 SMILE [O-]C(=O)C(\F)=C/C=C(/Cl)C([O-])=O C6H2ClFO4 -2 Marvin 26.1 7 2026-09-18 +CPD-10881 InChI InChI=1S/C6H4ClFO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2ClFO4 -2 Marvin 26.1 7 2026-09-18 +CPD-10881 InChIKey AUZQKGNNVCTGOX-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-18 +CPD-10882 SMILE [O-]C(=O)\C=C(\Cl)/C=C(/F)C([O-])=O C6H2ClFO4 -2 Marvin 26.1 7 2026-09-18 +CPD-10882 InChI InChI=1S/C6H4ClFO4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ C6H2ClFO4 -2 Marvin 26.1 7 2026-09-18 +CPD-10882 InChIKey JPKUBNZBYDXTAQ-DXLKSGPOSA-L Marvin 26.1 7 2026-09-18 +CPD-10883 SMILE [O-]C(=O)[C@H](F)[C@@H]1OC(=O)C=C1 C6H4FO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10883 InChI InChI=1S/C6H5FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1/t3-,5-/m1/s1 C6H4FO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10883 InChIKey YVULEJQYAMRENW-NQXXGFSBSA-M Marvin 26.1 7 2026-09-18 +CPD-10884 SMILE [O-]C(=O)C[C@]1(F)OC(=O)C(Cl)=C1 C6H3ClFO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10884 InChI InChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1/t6-/m1/s1 C6H3ClFO4 -1 Marvin 26.1 7 2026-09-18 +CPD-10884 InChIKey BBAKTVCTZKYZGA-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +CPD-10887 SMILE [NH2+]=C1C2=C(CCCC2)Nc2ccccc12 C13H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-10887 InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1 C13H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-10887 InChIKey YLJREFDVOIBQDA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10888 SMILE Cc1ccc(O)cc1C C8H10O 0 Marvin 26.1 7 2026-09-18 +CPD-10888 InChI InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +CPD-10888 InChIKey YCOXTKKNXUZSKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10889 SMILE CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O C20H23ClN3O 1 Marvin 26.1 7 2026-09-18 +CPD-10889 InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1 C20H23ClN3O 1 Marvin 26.1 7 2026-09-18 +CPD-10889 InChIKey OVCDSSHSILBFBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-1089 SMILE CC(=C)[C@@H]1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-1089 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-1089 InChIKey ULDHMXUKGWMISQ-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD-10890 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22NO 1 Marvin 26.1 7 2026-09-18 +CPD-10890 InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1 C17H22NO 1 Marvin 26.1 7 2026-09-18 +CPD-10890 InChIKey ZZVUWRFHKOJYTH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-10891 SMILE CC1=C(C(=[NH2+])NC(=[NH2+])N1)c1ccc(Cl)c(Cl)c1 C11H12Cl2N4 2 Marvin 26.1 7 2026-09-18 +CPD-10891 InChI InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)/p+2 C11H12Cl2N4 2 Marvin 26.1 7 2026-09-18 +CPD-10891 InChIKey VQJHOPSWBGJHQS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-10893 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +CPD-10893 InChI InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +CPD-10893 InChIKey OHGDJKUWKHBWFH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-10894 SMILE [O-]c1cc(OS([O-])(=O)=O)cc2OC(=C(OS([O-])(=O)=O)C(=O)c12)c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1 C15H5O19S4 -5 Marvin 26.1 7 2026-09-18 +CPD-10894 InChI InChI=1S/C15H10O19S4/c16-8-4-7(31-35(18,19)20)5-11-12(8)13(17)15(34-38(27,28)29)14(30-11)6-1-2-9(32-36(21,22)23)10(3-6)33-37(24,25)26/h1-5,16H,(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)/p-5 C15H5O19S4 -5 Marvin 26.1 7 2026-09-18 +CPD-10894 InChIKey OMQGPSILOWIPLU-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD-10895 SMILE Oc1cc(Cl)c(Cl)cc1Cl C6H3Cl3O 0 Marvin 26.1 7 2026-09-18 +CPD-10895 InChI InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H C6H3Cl3O 0 Marvin 26.1 7 2026-09-18 +CPD-10895 InChIKey LHJGJYXLEPZJPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-10896 SMILE [O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10896 InChI InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1 C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-10896 InChIKey SMYMJHWAQXWPDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-10898 SMILE Oc1cc(O)c(Cl)cc1O C6H5ClO3 0 Marvin 26.1 7 2026-09-18 +CPD-10898 InChI InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H C6H5ClO3 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Marvin 26.1 7 2026-09-18 +CPD-1106 InChIKey QQVDJLLNRSOCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1107 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +CPD-1107 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +CPD-1107 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 +CPD-1108 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-1109 SMILE OC[C@H]1OC(O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H12NO6 0 Marvin 26.1 7 2026-09-18 +CPD-111 SMILE Cc1cccc(O)c1O C7H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-111 InChI InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-111 InChIKey PGSWEKYNAOWQDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1110 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 +CPD-1110 InChI InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 +CPD-1110 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +CPD-1111 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-1111 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-1111 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-18 +CPD-1112 SMILE Cc1[nH+]cc(CO)c(C([O-])=O)c1[O-] C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-1112 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-1112 InChIKey HXACOUQIXZGNBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-1113 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C17H28NO17P 0 Marvin 26.1 7 2026-09-18 +CPD-1114 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-1114 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-1114 InChIKey QXKAIJAYHKCRRA-JJYYJPOSSA-M Marvin 26.1 7 2026-09-18 +CPD-1115 SMILE OC(COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12P -1 Marvin 26.1 7 2026-09-18 +CPD-1116 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD-1116 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD-1116 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 +CPD-11169 SMILE [O-]C(=O)C(=O)\C=C/CCl C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11169 InChI InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1- C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11169 InChIKey SPEALOOYOUHCOT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +CPD-1117 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-1117 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-1117 InChIKey QXKAIJAYHKCRRA-YVZJFKFKSA-M Marvin 26.1 7 2026-09-18 +CPD-11172 SMILE [NH3+]\C(=C\C=C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-11172 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h2-3H,1,6H2,(H,7,8)/b4-3+ C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-11172 InChIKey WLGYAHUXLJQXLC-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +CPD-1118 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O C14H9O9 -1 Marvin 26.1 7 2026-09-18 +CPD-1118 InChI InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 C14H9O9 -1 Marvin 26.1 7 2026-09-18 +CPD-1118 InChIKey COVFEVWNJUOYRL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-1119 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H15NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-112 SMILE Cc1cccc(O)c1 C7H8O 0 Marvin 26.1 7 2026-09-18 +CPD-112 InChI InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 C7H8O 0 Marvin 26.1 7 2026-09-18 +CPD-112 InChIKey RLSSMJSEOOYNOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11209 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)N1CCOCC1)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C14H19N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-11209 InChI InChI=1S/C14H20N6O8P/c15-14-17-11-8(12(23)18-14)16-6-20(11)13-10(22)9(21)7(28-13)5-27-29(24,25)19-1-3-26-4-2-19/h6-7,9-10,13,21-22H,1-5H2,(H3-,15,17,18,23,24,25)/q-1/p-1/t7-,9-,10-,13-/m1/s1 C14H19N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-11209 InChIKey FQMPWBOBYKGCPQ-QYVSTXNMSA-M Marvin 26.1 7 2026-09-18 +CPD-1121 SMILE O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O C6H10O8P -1 Marvin 26.1 7 2026-09-18 +CPD-1121 InChI InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C6H10O8P -1 Marvin 26.1 7 2026-09-18 +CPD-1121 InChIKey SXHMVNXROAUURW-FTYOSCRSSA-M Marvin 26.1 7 2026-09-18 +CPD-11210 SMILE O\C(=C/C=C/C(Cl)=O)C([O-])=O C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11210 InChI InChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1+,4-2- C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11210 InChIKey CYWRXIILQMXSGY-TZFCGSKZSA-M Marvin 26.1 7 2026-09-18 +CPD-11211 SMILE [NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11211 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11211 InChIKey XUIIKFGFIJCVMT-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +CPD-11213 SMILE [O-]C(=O)c1ccc(Br)cc1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11213 InChI InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11213 InChIKey TUXYZHVUPGXXQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11214 SMILE [O-]C(=O)c1ccc(I)cc1 C7H4IO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11214 InChI InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4IO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11214 InChIKey GHICCUXQJBDNRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11218 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Br)cc1 C28H34BrN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11218 InChI InChI=1S/C28H39BrN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34BrN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11218 InChIKey ZOGDCJZPJVBGQV-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-11219 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(I)cc1 C28H34IN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11219 InChI InChI=1S/C28H39IN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34IN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11219 InChIKey AVVQLFMXWCHRDZ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-11220 SMILE O[C@H]1C=C(C=C(Cl)[C@H]1O)C([O-])=O C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11220 InChI InChI=1S/C7H7ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/p-1/t5-,6+/m0/s1 C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11220 InChIKey GNYUNLRRAAQENB-NTSWFWBYSA-M Marvin 26.1 7 2026-09-18 +CPD-11221 SMILE O[C@H]1C=CC(=C[C@]1(O)Cl)C([O-])=O C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11221 InChI InChI=1S/C7H7ClO4/c8-7(12)3-4(6(10)11)1-2-5(7)9/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11221 InChIKey XEMKTGYOKZODKM-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 +CPD-11222 SMILE Oc1cc(cc(Cl)c1O)C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11222 InChI InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)/p-1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11222 InChIKey GGUNECQLDCNDDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11223 SMILE O\C(=C/C(=C\C(Cl)=O)/C([O-])=O)C([O-])=O C7H3ClO6 -2 Marvin 26.1 7 2026-09-18 +CPD-11223 InChI InChI=1S/C7H5ClO6/c8-5(10)2-3(6(11)12)1-4(9)7(13)14/h1-2,9H,(H,11,12)(H,13,14)/p-2/b3-2+,4-1- C7H3ClO6 -2 Marvin 26.1 7 2026-09-18 +CPD-11223 InChIKey RCOPGPSOOZZYBB-NAOWAUKJSA-L Marvin 26.1 7 2026-09-18 +CPD-11224 SMILE [O-]C(=O)c1ccc(Cl)c(Cl)c1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11224 InChI InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11224 InChIKey VPHHJAOJUJHJKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11225 SMILE O[C@H]1C=C(C=C(Cl)[C@]1(O)Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11225 InChI InChI=1S/C7H6Cl2O4/c8-4-1-3(6(11)12)2-5(10)7(4,9)13/h1-2,5,10,13H,(H,11,12)/p-1/t5-,7+/m0/s1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11225 InChIKey PJTLPFXCDNXXNB-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 +CPD-11226 SMILE [O-]C(=O)CN=C([O-])Cc1c[nH]c2ccccc12 C12H10N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-11226 InChI InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-2 C12H10N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-11226 InChIKey YDXXLJMIHMIOIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11227 SMILE CC[C@H](C)[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H18N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-11227 InChI InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-2/t10-,15-/m0/s1 C16H18N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-11227 InChIKey WPTUQMUCTTVOFW-BONVTDFDSA-L Marvin 26.1 7 2026-09-18 +CPD-11228 SMILE CSCC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 +CPD-11228 InChI InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-2/t13-/m0/s1 C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 +CPD-11228 InChIKey YPMYDSHISNOZST-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +CPD-11229 SMILE Oc1ccc(C[C@H](N=C([O-])Cc2c[nH]c3ccccc23)C([O-])=O)cc1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-11229 InChI InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-2/t17-/m0/s1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-11229 InChIKey HLBLLQMXYYYBLN-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 +CPD-11230 SMILE [O-]C(Cc1c[nH]c2ccccc12)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C21H17N3O3 -2 Marvin 26.1 7 2026-09-18 +CPD-11230 InChI InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-2/t19-/m0/s1 C21H17N3O3 -2 Marvin 26.1 7 2026-09-18 +CPD-11230 InChIKey FOSPCYZZRVNHJS-IBGZPJMESA-L Marvin 26.1 7 2026-09-18 +CPD-11231 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12 C15H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11231 InChI InChI=1S/C15H16N2O3/c18-14(17-7-3-6-13(17)15(19)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,19,20)/p-1/t13-/m0/s1 C15H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11231 InChIKey STGVBTJKCSSKNP-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +CPD-11232 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11232 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14+,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11232 InChIKey IBZYPBGPOGJMBF-QRHMYKSGSA-L Marvin 26.1 7 2026-09-18 +CPD-11233 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](C(C)C)C([O-])=O)CCC1=O C17H25NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11233 InChI InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-2/b6-5-/t12-,13-,16+/m1/s1 C17H25NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11233 InChIKey LZPFFKBGBPBJAW-JSIGFUFCSA-L Marvin 26.1 7 2026-09-18 +CPD-11234 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=NC(CC(C)C)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11234 InChI InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b6-5-/t13-,14-,15?/m1/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11234 InChIKey BDUIIOHQSYPXRT-PILYFBEJSA-L Marvin 26.1 7 2026-09-18 +CPD-11235 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11235 InChI InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16-,17-,18+/m1/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11235 InChIKey BYYWRCJZFSTRMQ-WSKZCNLGSA-L Marvin 26.1 7 2026-09-18 +CPD-11237 SMILE Cc1cc(N)c(N)cc1C C8H12N2 0 Marvin 26.1 7 2026-09-18 +CPD-11237 InChI InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 C8H12N2 0 Marvin 26.1 7 2026-09-18 +CPD-11237 InChIKey XSZYBMMYQCYIPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11238 SMILE [O-]C(=O)c1ccccc1Br C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11238 InChI InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11238 InChIKey XRXMNWGCKISMOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11239 SMILE [O-]C(=O)c1ccccc1I C7H4IO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11239 InChI InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4IO2 -1 Marvin 26.1 7 2026-09-18 +CPD-11239 InChIKey CJNZAXGUTKBIHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-1124 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-1124 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-1124 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11241 SMILE OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-11241 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-11241 InChIKey LLVVMXFNKAHVEZ-GAWNPARCSA-L Marvin 26.1 7 2026-09-18 +CPD-11242 SMILE OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-11242 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-11242 InChIKey LLVVMXFNKAHVEZ-HFKJOTJWSA-L Marvin 26.1 7 2026-09-18 +CPD-11244 SMILE O[C@H]1C=C(O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)[C@@H]1O)C([O-])=O C18H20O18 -3 Marvin 26.1 7 2026-09-18 +CPD-11245 SMILE Cc1cc(O)cc(C([O-])=O)c1O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11245 InChI InChI=1S/C8H8O4/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11245 InChIKey ZBVPYEQOYJWSJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11246 SMILE Oc1cc(Br)c(O)c(c1)C([O-])=O C7H4BrO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11246 InChI InChI=1S/C7H5BrO4/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,9-10H,(H,11,12)/p-1 C7H4BrO4 -1 Marvin 26.1 7 2026-09-18 +CPD-11246 InChIKey WTYVTVJKIOALFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11247 SMILE CC(C)c1cc(O)cc(C([O-])=O)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11247 InChI InChI=1S/C10H12O4/c1-5(2)7-3-6(11)4-8(9(7)12)10(13)14/h3-5,11-12H,1-2H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11247 InChIKey FHPCGYNCGHQRJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11248 SMILE COc1c(Cl)ccc(Cl)c1C([O-])=O C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11248 InChI InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11248 InChIKey IWEDIXLBFLAXBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11249 SMILE C\C(=C\C(=O)CC(=O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-11249 InChI InChI=1S/C8H8O6/c1-4(7(11)12)2-5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2- C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-11249 InChIKey FLEYITPUELIUDL-RQOWECAXSA-L Marvin 26.1 7 2026-09-18 +CPD-1125 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H27NO11 0 Marvin 26.1 7 2026-09-18 +CPD-1125 InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C20H27NO11 0 Marvin 26.1 7 2026-09-18 +CPD-1125 InChIKey XUCIJNAGGSZNQT-JHSLDZJXSA-N Marvin 26.1 7 2026-09-18 +CPD-11250 SMILE CC\C(=C\C(=O)CC(=O)C([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-11250 InChI InChI=1S/C9H10O6/c1-2-5(8(12)13)3-6(10)4-7(11)9(14)15/h3H,2,4H2,1H3,(H,12,13)(H,14,15)/p-2/b5-3- C9H8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-11250 InChIKey VRLHGZHTLMTMPK-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 +CPD-11251 SMILE [O-]C(=O)C(=O)CC(=O)\C=C(\Br)C([O-])=O C7H3BrO6 -2 Marvin 26.1 7 2026-09-18 +CPD-11251 InChI InChI=1S/C7H5BrO6/c8-4(6(11)12)1-3(9)2-5(10)7(13)14/h1H,2H2,(H,11,12)(H,13,14)/p-2/b4-1+ C7H3BrO6 -2 Marvin 26.1 7 2026-09-18 +CPD-11251 InChIKey GOKHGEBINCHEQO-DAFODLJHSA-L Marvin 26.1 7 2026-09-18 +CPD-11253 SMILE OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11253 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11253 InChIKey RZGFUGXQKMEMOO-BSANDHCLSA-M Marvin 26.1 7 2026-09-18 +CPD-11256 SMILE CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 +CPD-11256 InChI InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- C12H16O7S -2 Marvin 26.1 7 2026-09-18 +CPD-11256 InChIKey XOANNBHPTKIFSM-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 +CPD-11259 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11259 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14-,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-11259 InChIKey IBZYPBGPOGJMBF-QPERPISQSA-L Marvin 26.1 7 2026-09-18 +CPD-1126 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1126 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1126 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-11260 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11260 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11260 InChIKey RZGFUGXQKMEMOO-SZXTZRQCSA-M Marvin 26.1 7 2026-09-18 +CPD-11268 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-11268 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-11268 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-1127 SMILE CC(O)C(=O)C1=N[C-]2C([O-])=[NH+]C([O-])=NC2=[NH+]C1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1127 InChI InChI=1S/C9H9N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H2,10,12,13,16,17)/q-1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1127 InChIKey MTWGPTHRXDZISB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11271 SMILE CC(O)=NCCC[NH2+]CCCC=O C9H19N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-11271 InChI InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 C9H19N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-11271 InChIKey VYYITLJUFOHZTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-1128 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-1128 InChI 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InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-6/t22-,23-,24-,25-,26-,30-,31-/m0/s1 C34H57N5O9 -6 Marvin 26.1 7 2026-09-18 +CPD-11291 InChIKey FAXGPCHRFPCXOO-LXTPJMTPSA-H Marvin 26.1 7 2026-09-18 +CPD-11292 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11292 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11292 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11293 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11293 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C15H25O7P2 -3 Marvin 26.1 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C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +CPD-1136 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 +CPD-1136 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 +CPD-1137 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-1137 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-1137 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 +CPD-11377 SMILE CC(C)=CCCC1(C)C2CC3C(C2)C13C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11377 InChI InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11377 InChIKey KWFJIXPIFLVMPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11378 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11378 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11378 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11391 SMILE CC(CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 +CPD-11391 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3 C15H22 0 Marvin 26.1 7 2026-09-18 +CPD-11391 InChIKey VMYXUZSZMNBRCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11392 SMILE C[C@H](CCC=C(C)C)C1=CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11392 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11392 InChIKey JXZQZARENYGJMK-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +CPD-11393 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11393 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11393 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +CPD-11394 SMILE OP([O-])(=O)OP([O-])(=O)OCC(=O)N1CCCC1C([O-])=O C7H10NO10P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11394 InChI InChI=1S/C7H13NO10P2/c9-6(8-3-1-2-5(8)7(10)11)4-17-20(15,16)18-19(12,13)14/h5H,1-4H2,(H,10,11)(H,15,16)(H2,12,13,14)/p-3 C7H10NO10P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11394 InChIKey JFTJDUMMWOSHFL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11395 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O C15H13I2NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11395 InChI 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InChI=1S/C20H17I3O10/c21-9-6-8(1-2-12(9)24)31-17-10(22)3-7(4-11(17)23)5-13(25)32-20-16(28)14(26)15(27)18(33-20)19(29)30/h1-4,6,14-16,18,20,24,26-28H,5H2,(H,29,30)/p-1/t14-,15-,16+,18-,20+/m0/s1 C20H16I3O10 -1 Marvin 26.1 7 2026-09-18 +CPD-11412 InChIKey FPEJNMNXCSITJO-KFYUBCHVSA-M Marvin 26.1 7 2026-09-18 +CPD-11413 SMILE CC1CCC23C1CC(CC=C2C)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11413 InChI InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11413 InChIKey KVQOADNSNSUAJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11414 SMILE CC1CCC2=C1CC1CCC2(C)C1(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11414 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11414 InChIKey CSKINCSXMLCMAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11415 SMILE CC1CCC23C1CC(CCC2=C)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11415 InChI InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11415 InChIKey SLTLKLCDQWGISZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11419 SMILE OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O C14H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11419 InChI InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C14H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11419 InChIKey BAUPPZJHTWBQAS-ZZWXXDIBSA-M Marvin 26.1 7 2026-09-18 +CPD-1142 SMILE OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-18 +CPD-1142 InChI InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-18 +CPD-1142 InChIKey NGFMICBWJRZIBI-UJPOAAIJSA-N Marvin 26.1 7 2026-09-18 +CPD-11420 SMILE Oc1ccc(O)c2cc(ccc12)C([O-])=O C11H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11420 InChI InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11420 InChIKey HVZYIHBMRFYBRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11421 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-11421 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-11421 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 +CPD-11422 SMILE C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-11422 InChI InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-11422 InChIKey NLCQRJBYGGWZRQ-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 +CPD-11423 SMILE CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-11423 InChI InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-11423 InChIKey SUWYPNNPLSRNPS-UNTSEYQFSA-N Marvin 26.1 7 2026-09-18 +CPD-11424 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@H](C)[C@H]2CCC(=C)C=C12 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-11424 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-11424 InChIKey DTMNMDQQDKQKIE-INDMIFKZSA-N Marvin 26.1 7 2026-09-18 +CPD-11425 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]21CC[C@@]3(C)O C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-11425 InChI InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15-,16-,18-,19+,20-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-11425 InChIKey ODCPNBCPLWJVQI-NHWXPXPKSA-N Marvin 26.1 7 2026-09-18 +CPD-11426 SMILE C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3CC21CC[C@]3(O)CO C20H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-11426 InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19?,20-/m0/s1 C20H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-11426 InChIKey NOFOAYPPHIUXJR-HTXJQEOSSA-N Marvin 26.1 7 2026-09-18 +CPD-11428 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C([O-])=O C15H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11428 InChI InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 C15H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11428 InChIKey KKCIOUWDFWQUBT-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-11429 SMILE CCCc1cc(O)[nH+]c([S-])[nH+]1 C7H11N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-11429 InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p+1 C7H11N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-11429 InChIKey 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InChI=1S/C52H76O14/c1-33(19-13-21-35(3)23-15-25-37(5)27-29-41(51(7,8)61)65-49-47(59)45(57)43(55)39(31-53)63-49)17-11-12-18-34(2)20-14-22-36(4)24-16-26-38(6)28-30-42(52(9,10)62)66-50-48(60)46(58)44(56)40(32-54)64-50/h11-30,39-50,53-62H,31-32H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+/t39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49?,50?/m0/s1 C52H76O14 0 Marvin 26.1 7 2026-09-18 +CPD-11455 InChIKey JILJATPHTFGSNK-KOHHWZSTSA-N Marvin 26.1 7 2026-09-18 +CPD-11456 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C)c(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 +CPD-11456 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-18 +CPD-11456 InChIKey OBKAGPREMGURQY-GEWAIPMNSA-N Marvin 26.1 7 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C\C(\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11460 InChI InChI=1S/C40H46O2/c1-28(16-12-18-30(3)20-23-37-25-22-32(5)33(6)34(37)7)14-10-11-15-29(2)17-13-19-31(4)21-24-38-26-27-39(40(41)42)36(9)35(38)8/h10-27H,1-9H3,(H,41,42)/p-1/b11-10+,16-12+,17-13+,23-20+,24-21+,28-14+,29-15+,30-18+,31-19+ C40H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11460 InChIKey YIQWJSYFQYIIKG-OOJPSBAISA-M Marvin 26.1 7 2026-09-18 +CPD-11461 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(CO)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11461 InChI InChI=1S/C40H46O3/c1-28(15-11-17-30(3)19-21-36-23-24-38(27-41)33(6)32(36)5)13-9-10-14-29(2)16-12-18-31(4)20-22-37-25-26-39(40(42)43)35(8)34(37)7/h9-26,41H,27H2,1-8H3,(H,42,43)/p-1/b10-9+,15-11+,16-12+,21-19+,22-20+,28-13+,29-14+,30-17+,31-18+ C40H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11461 InChIKey QELCRTHCYSTRJW-GQHZKSQNSA-M Marvin 26.1 7 2026-09-18 +CPD-11462 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(C([O-])=O)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H42O4 -2 Marvin 26.1 7 2026-09-18 +CPD-11462 InChI InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/p-2/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+ C40H42O4 -2 Marvin 26.1 7 2026-09-18 +CPD-11462 InChIKey BFYXFUUHZKWAJW-TUOVYMBRSA-L Marvin 26.1 7 2026-09-18 +CPD-11463 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-18 +CPD-11463 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,19-21,23-28,30,41H,13,17-18,22,29,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-18 +CPD-11463 InChIKey RFXBQLOSFSXIMN-URMRDFKVSA-N Marvin 26.1 7 2026-09-18 +CPD-11464 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 +CPD-11464 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,18-21,23-28,30-31,41H,13,17,22,29,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 +CPD-11464 InChIKey BOBVKJDRXNXDQH-XMHGMLAKSA-N Marvin 26.1 7 2026-09-18 +CPD-11465 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-11465 InChI InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-11465 InChIKey YXTRGWPAUSOLAD-HMSUWCNJSA-N Marvin 26.1 7 2026-09-18 +CPD-11466 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-11466 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-11466 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +CPD-11467 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-11467 InChI InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-11467 InChIKey RCMFBNYLAQKETI-NMLMZKLPSA-N Marvin 26.1 7 2026-09-18 +CPD-11468 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O 0 Marvin 26.1 7 2026-09-18 +CPD-11468 InChI InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H60O 0 Marvin 26.1 7 2026-09-18 +CPD-11468 InChIKey FJOCMTHZSURUFA-AXYGSFPTSA-N Marvin 26.1 7 2026-09-18 +CPD-11469 SMILE COC(C)(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H62O 0 Marvin 26.1 7 2026-09-18 +CPD-11469 InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-17,20-22,24-29,31H,14,18-19,23,30,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 +CPD-11469 InChIKey MIGOOPOGJJIWQY-HVJWYBOCSA-N Marvin 26.1 7 2026-09-18 +CPD-11470 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O7 0 Marvin 26.1 7 2026-09-18 +CPD-11470 InChI InChI=1S/C46H66O7/c1-30(17-13-19-32(3)21-23-38-34(5)25-36(48)27-45(38,7)8)15-11-12-16-31(2)18-14-20-33(4)22-24-39-35(6)26-37(28-46(39,9)10)52-44-43(51)42(50)41(49)40(29-47)53-44/h11-24,36-37,40-44,47-51H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,37-,40-,41-,42+,43-,44-/m1/s1 C46H66O7 0 Marvin 26.1 7 2026-09-18 +CPD-11470 InChIKey BSWLTLQDCPLUPH-WSSMBQJOSA-N Marvin 26.1 7 2026-09-18 +CPD-11471 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 +CPD-11471 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42+,43-,44+,45+,46-,47-,48+,49-,50+/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 +CPD-11471 InChIKey DHNSFMNURMJEQV-FSGHLHLOSA-N Marvin 26.1 7 2026-09-18 +CPD-11472 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O6 0 Marvin 26.1 7 2026-09-18 +CPD-11472 InChI InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44?/m1/s1 C46H66O6 0 Marvin 26.1 7 2026-09-18 +CPD-11472 InChIKey ZHJIWERYMKQKHH-PQJRUUJVSA-N Marvin 26.1 7 2026-09-18 +CPD-11473 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-18 +CPD-11473 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+ C40H52O4 0 Marvin 26.1 7 2026-09-18 +CPD-11473 InChIKey MQZIGYBFDRPAKN-QISQUURKSA-N Marvin 26.1 7 2026-09-18 +CPD-11474 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +CPD-11474 InChI InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +CPD-11474 InChIKey YDVDHHNNOYDHLY-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +CPD-11476 SMILE [NH3+]CCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1 C14H25N3O3 2 Marvin 26.1 7 2026-09-18 +CPD-11476 InChI InChI=1S/C14H23N3O3/c15-6-1-2-7-16-8-3-9-17-14(20)11-4-5-12(18)13(19)10-11/h4-5,10,16,18-19H,1-3,6-9,15H2,(H,17,20)/p+2 C14H25N3O3 2 Marvin 26.1 7 2026-09-18 +CPD-11476 InChIKey IMDGSDQDBBVVDA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-11477 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)c1ccc(O)c(O)c1 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 +CPD-11477 InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-2 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 +CPD-11477 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11479 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11479 InChI InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21)/p-1 C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11479 InChIKey JJVVKHQEFSESNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11480 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O C20H44N6O5 2 Marvin 26.1 7 2026-09-18 +CPD-11480 InChI InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+2 C20H44N6O5 2 Marvin 26.1 7 2026-09-18 +CPD-11480 InChIKey TWSVXJTXJAEAHP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-11481 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O C27H46N6O8 0 Marvin 26.1 7 2026-09-18 +CPD-11481 InChI InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40) C27H46N6O8 0 Marvin 26.1 7 2026-09-18 +CPD-11481 InChIKey WFTUITCRVHXYNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11495 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11495 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11495 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11496 SMILE COc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O C10H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11496 InChI InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-11496 InChIKey PFDUUKDQEHURQC-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-11497 SMILE COc1cc(ccc1O)[C@@H](O)CO C9H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11497 InChI InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1 C9H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11497 InChIKey FBWPWWWZWKPJFL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-11498 SMILE Oc1ccc(cc1Cl)C([O-])=O C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11498 InChI InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11498 InChIKey QGNLHMKIGMZKJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11499 SMILE Oc1cc(ccc1F)C([O-])=O C7H4FO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11499 InChI InChI=1S/C7H5FO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4FO3 -1 Marvin 26.1 7 2026-09-18 +CPD-11499 InChIKey QATKOZUHTGAWMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11500 SMILE [O-]C(=O)C(C[C@H]([NH2+][*])C([*])=O)C([O-])=O C6H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-11501 SMILE CC1=C([*])C(=O)c2ccccc2C1=O C11H7O2 0 Marvin 26.1 7 2026-09-18 +CPD-11504 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11504 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-11504 InChIKey YOVSPTNQHMDJAG-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 +CPD-11505 SMILE CCCCCc1cc(O)cc(O)c1 C11H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-11505 InChI InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3 C11H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-11505 InChIKey IRMPFYJSHJGOPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11506 SMILE CCCCCC(=O)CC1=CC(O)=CC(=O)O1 C12H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-11506 InChI InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3 C12H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-11506 InChIKey GHURLXDGHMZIGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11507 SMILE CCCCCC1=CC(O)=CC(=O)O1 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-11507 InChI InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-11507 InChIKey YIXLDRQOKWESBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11510 SMILE OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC([O-])=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C18H27O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11510 InChI InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C18H27O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11510 InChIKey JFDNMLUPLXZXGV-RKAGECJXSA-M Marvin 26.1 7 2026-09-18 +CPD-11512 SMILE O[C@H]1[C@@H](O)c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 +CPD-11517 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11517 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11517 InChIKey JZIQDJLBFKTBAK-LLHOYASASA-I Marvin 26.1 7 2026-09-18 +CPD-11518 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11518 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11518 InChIKey WDBPMRZYBZCIQE-DZXUBONNSA-I Marvin 26.1 7 2026-09-18 +CPD-11519 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11519 InChI InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11519 InChIKey PDDHCVXPABQISO-XJJFHSEKSA-I Marvin 26.1 7 2026-09-18 +CPD-11520 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11520 InChI InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11520 InChIKey YYCCMACTOAJGGW-OZVHGMPNSA-I Marvin 26.1 7 2026-09-18 +CPD-11521 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11521 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11521 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-18 +CPD-11522 SMILE CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11522 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11522 InChIKey IEENEQSEOWXDQK-DIOAFZBUSA-I Marvin 26.1 7 2026-09-18 +CPD-11523 SMILE CC\C=C/C[C@H]1[C@@H](CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11523 InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11523 InChIKey OMDQVIUYDJAWHX-QHZCMHFTSA-I Marvin 26.1 7 2026-09-18 +CPD-11524 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11524 InChI InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11524 InChIKey ADGIRVMSHGGGHU-AZVXSVFWSA-I Marvin 26.1 7 2026-09-18 +CPD-11525 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11525 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11525 InChIKey YYUZYSVPFVOYLB-RGUWMICCSA-I Marvin 26.1 7 2026-09-18 +CPD-11526 SMILE CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11526 InChI InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11526 InChIKey QSAQFDYWYNLXEC-GUQXGGMCSA-I Marvin 26.1 7 2026-09-18 +CPD-11527 SMILE CC\C=C/C[C@H]1[C@@H](C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11527 InChI InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,21+,22+,24-,28-,29-,30+,34-/m1/s1 C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11527 InChIKey YUFHOTSRMDFGNS-GBYPGRTBSA-I Marvin 26.1 7 2026-09-18 +CPD-11528 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11528 InChI InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1 C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11528 InChIKey QGJLCXXJEFRWHP-JQUKJZMASA-I Marvin 26.1 7 2026-09-18 +CPD-11529 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11529 InChI InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1 C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11529 InChIKey WQKKCPPNDKSAIU-CBGYDUJUSA-I Marvin 26.1 7 2026-09-18 +CPD-11530 SMILE COc1cc(CCC=O)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-11530 InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-11530 InChIKey KIEATOGEYUWTSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11533 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C C30H52O 0 Marvin 26.1 7 2026-09-18 +CPD-11533 InChI InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 +CPD-11533 InChIKey BFNSRKHIVITRJP-VJBYBJRLSA-N Marvin 26.1 7 2026-09-18 +CPD-11534 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-11534 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-11534 InChIKey DQUHDYWUEKWRLN-HPUSYDDDSA-N Marvin 26.1 7 2026-09-18 +CPD-11536 SMILE C\C(C=C)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C C20H28 0 Marvin 26.1 7 2026-09-18 +CPD-11536 InChI InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14- C20H28 0 Marvin 26.1 7 2026-09-18 +CPD-11536 InChIKey FWNRILWHNGFAIN-OYUWDNMLSA-N Marvin 26.1 7 2026-09-18 +CPD-11540 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11540 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13+,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11540 InChIKey DDWGQQADOIMFOI-TYENRRDNSA-K Marvin 26.1 7 2026-09-18 +CPD-11541 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-11541 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-11541 InChIKey WSPRAEIJBDUDRX-FBJXRMALSA-N Marvin 26.1 7 2026-09-18 +CPD-11549 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11549 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8-/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11549 InChIKey JVNVHNHITFVWIX-UZYBRBRXSA-I Marvin 26.1 7 2026-09-18 +CPD-11550 SMILE CC(Cc1ccc(O)c(O)c1)(NN)C([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11550 InChI InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/p-1/t10-/m0/s1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11550 InChIKey TZFNLOMSOLWIDK-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-11551 SMILE [NH3+][C@@H](CC([O-])=NO)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11551 InChI InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11551 InChIKey ZBYVTTSIVDYQSO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-11552 SMILE Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-11552 InChI InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-11552 InChIKey YCJNYHCCOXVYAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11553 SMILE Cc1cc(O)cc(O)c1C1=CC([O-])=CC(=O)O1 C12H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11553 InChI InChI=1S/C12H10O5/c1-6-2-7(13)3-9(15)12(6)10-4-8(14)5-11(16)17-10/h2-5,13-15H,1H3/p-1 C12H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11553 InChIKey PNZHRLSVSIGZON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11554 SMILE Cc1cc(O)cc(O)c1C(=O)CC1=CC([O-])=CC(=O)O1 C14H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11554 InChI InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3/p-1 C14H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11554 InChIKey JIBVOQAUTOPGPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11555 SMILE CC1(O)CC(=O)c2c(CC3=CC([O-])=CC(=O)O3)cc(O)cc2O1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11555 InChI InChI=1S/C16H14O7/c1-16(21)7-12(19)15-8(2-9(17)5-13(15)23-16)3-11-4-10(18)6-14(20)22-11/h2,4-6,17-18,21H,3,7H2,1H3/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11555 InChIKey WFNZGUNBSCUXFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11556 SMILE Cc1cc(O)cc2OC(O)(CC3=CC([O-])=CC(=O)O3)CC(=O)c12 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11556 InChI InChI=1S/C16H14O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-5,17-18,21H,6-7H2,1H3/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11556 InChIKey PCNFFWATXFRKOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11557 SMILE COC1=CC(=O)OC(=C1)c1c(C)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-11557 InChI InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 C19H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-11557 InChIKey KFJNVVJUICKJEQ-LQDZTQBFSA-N Marvin 26.1 7 2026-09-18 +CPD-11558 SMILE CC(=O)CC1=CC(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1 C19H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11558 InChI InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/p-1/t12-,15-,16+,17-,19+/m1/s1 C19H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11558 InChIKey HKIKAXXIWJHWLY-ZIIYPAMZSA-M Marvin 26.1 7 2026-09-18 +CPD-11559 SMILE [O-]C(=O)C(Cc1ccccc1)Nc1c[nH]c2ccccc12 C17H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11559 InChI InChI=1S/C17H16N2O2/c20-17(21)15(10-12-6-2-1-3-7-12)19-16-11-18-14-9-5-4-8-13(14)16/h1-9,11,15,18-19H,10H2,(H,20,21)/p-1 C17H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11559 InChIKey SOJLVIBHLQRFLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11560 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +CPD-11560 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8?,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +CPD-11560 InChIKey PZCFFCOJNXGTIM-KEQCZIJCSA-I Marvin 26.1 7 2026-09-18 +CPD-11561 SMILE 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C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-11627 InChIKey XJLSEXAGTJCILF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-11631 SMILE CC(C)(C)N=C([O-])C1C[NH2+]CCN1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11631 InChI InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13) C9H19N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11631 InChIKey OEZDMLLCIUSINT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11632 SMILE CC(C)(C)N=C([O-])[C@H]1C[NH2+]CCN1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11632 InChI InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11632 InChIKey OEZDMLLCIUSINT-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +CPD-11633 SMILE [O-]C(=N)C1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11633 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9) C5H11N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11633 InChIKey BRYCUMKDWMEGMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11635 SMILE 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InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-11641 InChIKey YUDPTGPSBJVHCN-YMILTQATSA-N Marvin 26.1 7 2026-09-18 +CPD-11642 SMILE C[C@@]12CN([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=C(C1)C(=O)NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC2=O C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-11643 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=C(C)C(=O)NC3=O)O2)C(=O)NC1=O C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-11647 SMILE [NH3+]CCCC[NH2+]CCCNCCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 +CPD-11647 InChI InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 +CPD-11647 InChIKey DODDBCGMRAFLEB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD-11648 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H14N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11648 InChI InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/p-1/t6-,8-,9-,10-/m1/s1 C11H14N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11648 InChIKey NIDVTARKFBZMOT-PEBGCTIMSA-M Marvin 26.1 7 2026-09-18 +CPD-11650 SMILE O[C@H]1CO[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-11650 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-11650 InChIKey ILXHFXFPPZGENN-KLVWXMOXSA-L Marvin 26.1 7 2026-09-18 +CPD-11652 SMILE CC(C)C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11652 InChI InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11652 InChIKey CFNPCSNXESBNGR-LYALRYAQSA-I Marvin 26.1 7 2026-09-18 +CPD-11653 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 +CPD-11653 InChI InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-8/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111+,112-/m1/s1 C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 +CPD-11653 InChIKey GSHAAWZSAOJXLM-LKRCKAADSA-F Marvin 26.1 7 2026-09-18 +CPD-11654 SMILE C[C@@]12CN([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N4C=C(C1)C(=O)NC4=O)O3)C(=O)NC2=O C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-11655 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C37H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-11655 InChI InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-11655 InChIKey SCPRZSDIZDIQOW-FRICUITQSA-N Marvin 26.1 7 2026-09-18 +CPD-11656 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-11656 InChI InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-11656 InChIKey RLVSEUWSBSQQOE-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 +CPD-11657 SMILE O[C@]1([*])[C@H]2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=C([*])C2=NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O C18H18N4O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-11659 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C57H86O3 0 Marvin 26.1 7 2026-09-18 +CPD-11659 InChI InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H86O3 0 Marvin 26.1 7 2026-09-18 +CPD-11659 InChIKey POYJNCVGTDCCPK-RDSVHMIISA-N Marvin 26.1 7 2026-09-18 +CPD-11660 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C58H88O3 0 Marvin 26.1 7 2026-09-18 +CPD-11660 InChI InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H88O3 0 Marvin 26.1 7 2026-09-18 +CPD-11660 InChIKey DLBRMPAESNEOJM-RGIWONJESA-N Marvin 26.1 7 2026-09-18 +CPD-11661 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C52H78O3 0 Marvin 26.1 7 2026-09-18 +CPD-11661 InChI InChI=1S/C52H78O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H78O3 0 Marvin 26.1 7 2026-09-18 +CPD-11661 InChIKey DSQJYJRTAYOLRM-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 +CPD-11662 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H80O3 0 Marvin 26.1 7 2026-09-18 +CPD-11662 InChI InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O3 0 Marvin 26.1 7 2026-09-18 +CPD-11662 InChIKey XLPIHYMHOSPCOZ-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +CPD-11665 SMILE [NH3+]CCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H12N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-11665 InChI InChI=1S/C10H12N2O4S/c11-4-3-7-6-12-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,12H,3-4,11H2,(H,13,14,15) C10H12N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-11665 InChIKey JFWYSGGSCOOBGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11666 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11666 InChI InChI=1S/C16H24N5O16P2/c17-16-19-13-4(14(29)20-16)18-2-21(13)15-11(28)5(22)3(35-15)1-34-38(30,31)37-39(32,33)36-12-9(26)7(24)6(23)8(25)10(12)27/h2-3,5-12,15,22-28H,1H2,(H4-,17,19,20,29,30,31,32,33)/q-1/p-2/t3-,5-,6?,7?,8?,9?,10?,11-,12?,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11666 InChIKey MWMIHGNOYDWDAQ-ROCLPJJNSA-L Marvin 26.1 7 2026-09-18 +CPD-11667 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 +CPD-11667 InChI InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/p-1/b10-7+,11-8+,12-9+ C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 +CPD-11667 InChIKey YVLXSHWZFBDIEL-SRDSWEMOSA-M Marvin 26.1 7 2026-09-18 +CPD-11668 SMILE COc1cc(\C=C\C(\[O-])=N\CCCCN(CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 +CPD-11668 InChI InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/p-2/b11-8+,12-9+,13-10+ C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 +CPD-11668 InChIKey FDECXSCMWXHRNU-FOXWYSRTSA-L Marvin 26.1 7 2026-09-18 +CPD-11669 SMILE C[C@@]1(O)C[C@]23C[C@H]1CCC2[C@@]1(C)CCCC(C)(C)C1CC3 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-11669 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15?,16?,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-11669 InChIKey FZSRMADKTOBCNT-WLAIHKBOSA-N Marvin 26.1 7 2026-09-18 +CPD-11670 SMILE Oc1ccc2[nH]cc(CC3[NH2+]C(CS3)C([O-])=O)c2c1 C13H14N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-11670 InChI InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18) C13H14N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-11670 InChIKey DFSPELNJAJEWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11671 SMILE OCCc1c[nH]c2ccc(O)cc12 C10H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-11671 InChI InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 C10H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-11671 InChIKey KQROHCSYOGBQGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11673 SMILE OCCc1c[nH]c2ccc(O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C16H18NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-11673 InChI InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/p-1/t11-,12-,13+,14-,16-/m0/s1 C16H18NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-11673 InChIKey NFLHLWRXDOXSCF-HAFSJTIUSA-M Marvin 26.1 7 2026-09-18 +CPD-11674 SMILE OCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H10NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-11674 InChI InChI=1S/C10H11NO5S/c12-4-3-7-6-11-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)/p-1 C10H10NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-11674 InChIKey FOCUAJYUOXSNDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11675 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11675 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11675 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +CPD-11676 SMILE COc1cc(cc(C)c1C(C)=O)C([O-])=O C11H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11676 InChI InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1 C11H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11676 InChIKey GWSISRLRTQOQNE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11677 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](O)n34)c(C)c5C=C C34H33FeN4O5 1 Marvin 26.1 7 2026-09-18 +CPD-11678 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](Cl)n34)c(C)c5C=C C34H32ClFeN4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11679 SMILE CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C C272H244Fe8N32O32 16 Marvin 26.1 7 2026-09-18 +CPD-11680 SMILE [Fe+3].[Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 +CPD-11680 InChI InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;;2*+3/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 +CPD-11680 InChIKey LIDZSKZUZVDYIJ-AWOXZACZSA-J Marvin 26.1 7 2026-09-18 +CPD-11682 SMILE OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-11682 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-11682 InChIKey XHCADAYNFIFUHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11684 SMILE OC[C@@H](O)[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD-11684 InChI InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/p-1/t12-,16-,17-,19-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD-11684 InChIKey OPJZLUXFQFQYAI-GNPVFZCLSA-M Marvin 26.1 7 2026-09-18 +CPD-11685 SMILE OC[C@H]1O[C@@H](Oc2ccc(cc2O)C2=C(O)C(=O)c3c(O)cc([O-])cc3O2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD-11685 InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD-11685 InChIKey OIUBYZLTFSLSBY-HMGRVEAOSA-M Marvin 26.1 7 2026-09-18 +CPD-11688 SMILE Cc1cc(O)c2c(O)cccc2c1 C11H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-11688 InChI InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-11688 InChIKey MXAXVWCKFBLVSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11689 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC C39H72O5 0 Marvin 26.1 7 2026-09-18 +CPD-11689 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+ C39H72O5 0 Marvin 26.1 7 2026-09-18 +CPD-11689 InChIKey AFSHUZFNMVJNKX-YAFCTCPESA-N Marvin 26.1 7 2026-09-18 +CPD-11690 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO C21H40O4 0 Marvin 26.1 7 2026-09-18 +CPD-11690 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1 C21H40O4 0 Marvin 26.1 7 2026-09-18 +CPD-11690 InChIKey RZRNAYUHWVFMIP-QJRAZLAKSA-N Marvin 26.1 7 2026-09-18 +CPD-11691 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H104O6 0 Marvin 26.1 7 2026-09-18 +CPD-11691 InChI InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- C57H104O6 0 Marvin 26.1 7 2026-09-18 +CPD-11691 InChIKey PHYFQTYBJUILEZ-IUPFWZBJSA-N Marvin 26.1 7 2026-09-18 +CPD-11693 SMILE CCCCCCCCCCCCCCCC(O)CC([O-])=NC(CCC[NH3+])C([O-])=O C23H45N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11693 InChI InChI=1S/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/p-1 C23H45N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11693 InChIKey IBTDVGGSPBGMJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11694 SMILE CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC([O-])=NC(CCC[NH3+])C([O-])=O C41H79N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11694 InChI InChI=1S/C41H80N2O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-40(45)48-37(36-39(44)43-38(41(46)47)33-31-35-42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,43,44)(H,46,47)/p-1 C41H79N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11694 InChIKey WPAJRUJTAKLMRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11696 SMILE [O-]P([O-])(=O)O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O[P](=O)(=O)OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +CPD-11696 InChI InChI=1S/C6H19O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +CPD-11696 InChIKey AYXRNEDQTOTESA-UZAAGFTCSA-A Marvin 26.1 7 2026-09-18 +CPD-11700 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11700 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11700 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-18 +CPD-11701 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11701 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11701 InChIKey UPHPWXPNZIOZJL-CNWJWELYSA-A Marvin 26.1 7 2026-09-18 +CPD-11702 SMILE [O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11702 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11702 InChIKey UPHPWXPNZIOZJL-XCMZKKERSA-A Marvin 26.1 7 2026-09-18 +CPD-11706 SMILE O=C1OC=CC=C1 C5H4O2 0 Marvin 26.1 7 2026-09-18 +CPD-11706 InChI InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H C5H4O2 0 Marvin 26.1 7 2026-09-18 +CPD-11706 InChIKey ZPSJGADGUYYRKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11708 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[*])O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 +CPD-11712 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-11712 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C27H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-11712 InChIKey DOWCCBNJUZOLRJ-MLAGYPMBSA-N Marvin 26.1 7 2026-09-18 +CPD-11713 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-11713 InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-11713 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 +CPD-11714 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C22H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-11714 InChI InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ C22H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-11714 InChIKey CMIAQOJJEOLRAQ-VZRGJMDUSA-N Marvin 26.1 7 2026-09-18 +CPD-11715 SMILE [O-]C(=O)CN=C([O-])Cc1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-11715 InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-2 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-11715 InChIKey UTYVDVLMYQPLQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11724 SMILE Oc1ccc(\C=C\C(=O)OC(CC([O-])=O)C([O-])=O)cc1O C13H10O8 -2 Marvin 26.1 7 2026-09-18 +CPD-11724 InChI InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/p-2/b4-2+ C13H10O8 -2 Marvin 26.1 7 2026-09-18 +CPD-11724 InChIKey PMKQSEYPLQIEAY-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +CPD-11725 SMILE [NH3+]CCCS([O-])(=O)=O C3H9NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-11725 InChI InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) C3H9NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-11725 InChIKey SNKZJIOFVMKAOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11726 SMILE [O-]S(=O)(=O)CCC=O C3H5O4S -1 Marvin 26.1 7 2026-09-18 +CPD-11726 InChI InChI=1S/C3H6O4S/c4-2-1-3-8(5,6)7/h2H,1,3H2,(H,5,6,7)/p-1 C3H5O4S -1 Marvin 26.1 7 2026-09-18 +CPD-11726 InChIKey CZJYONJVHLMKCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11727 SMILE [O-]C(=O)CCS([O-])(=O)=O C3H4O5S -2 Marvin 26.1 7 2026-09-18 +CPD-11727 InChI InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2 C3H4O5S -2 Marvin 26.1 7 2026-09-18 +CPD-11727 InChIKey OURSFPZPOXNNKX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11729 SMILE OCP(O)([O-])=O CH4O4P -1 Marvin 26.1 7 2026-09-18 +CPD-11729 InChI InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 CH4O4P -1 Marvin 26.1 7 2026-09-18 +CPD-11729 InChIKey GTTBQSNGUYHPNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11733 SMILE OC1C=C(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-11733 InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+ C16H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-11733 InChIKey QMPHZIPNNJOWQI-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +CPD-11735 SMILE [O-]C(=O)P([O-])([O-])=O CO5P -3 Marvin 26.1 7 2026-09-18 +CPD-11735 InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO5P -3 Marvin 26.1 7 2026-09-18 +CPD-11735 InChIKey ZJAOAACCNHFJAH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11736 SMILE [O-]P([O-])(=O)C=O CHO4P -2 Marvin 26.1 7 2026-09-18 +CPD-11736 InChI InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 CHO4P -2 Marvin 26.1 7 2026-09-18 +CPD-11736 InChIKey DEBRGDVXKPMWQZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11737 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-11737 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-11737 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +CPD-11738 SMILE OCC(OP([O-])(=O)C([O-])=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-18 +CPD-11738 InChI InChI=1S/C4H7O8P/c5-1-2(3(6)7)12-13(10,11)4(8)9/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H4O8P -3 Marvin 26.1 7 2026-09-18 +CPD-11738 InChIKey PZKDRLLCIDQYJT-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11740 SMILE [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 +CPD-11740 InChI InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 +CPD-11740 InChIKey YTKWPNBYPYOWCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11742 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 +CPD-11742 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 +CPD-11742 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11743 SMILE [O-]C(=O)C(=O)CCP([O-])=O C4H5O5P -2 Marvin 26.1 7 2026-09-18 +CPD-11743 InChI InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C4H5O5P -2 Marvin 26.1 7 2026-09-18 +CPD-11743 InChIKey KCKUCNHSUALTMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11744 SMILE OC(C(CP([O-])=O)C([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 +CPD-11744 InChI InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 +CPD-11744 InChIKey RZQCPFXISXNJHP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11746 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-18 +CPD-11746 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-18 +CPD-11746 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +CPD-11747 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP([O-])=O)N=C(C)[O-])C([O-])=O C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 +CPD-11747 InChI InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-5/t6-,7-,9-/m0/s1 C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 +CPD-11747 InChIKey UIFMNMVSZSUBTD-ZKWXMUAHSA-I Marvin 26.1 7 2026-09-18 +CPD-11748 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 +CPD-11748 InChI InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-4/t7-,8-,10-/m0/s1 C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 +CPD-11748 InChIKey KDOSWTYNZQCOFJ-NRPADANISA-J Marvin 26.1 7 2026-09-18 +CPD-11749 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O C14H25N3O6P -3 Marvin 26.1 7 2026-09-18 +CPD-11749 InChI InChI=1S/C14H28N3O6P/c1-8(2)7-11(14(20)21)17-12(18)9(3)16-13(19)10(15)5-6-24(4,22)23/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23)/p-3/t9-,10-,11-/m0/s1 C14H25N3O6P -3 Marvin 26.1 7 2026-09-18 +CPD-11749 InChIKey GRIZBDACBCXJCF-DCAQKATOSA-K Marvin 26.1 7 2026-09-18 +CPD-11750 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=N C6H11N2O4P -2 Marvin 26.1 7 2026-09-18 +CPD-11750 InChI InChI=1S/C6H13N2O4P/c1-4(9)8-5(6(7)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/p-2/t5-/m0/s1 C6H11N2O4P -2 Marvin 26.1 7 2026-09-18 +CPD-11750 InChIKey LCUXJCWDRPBSJS-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +CPD-11751 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-11751 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-11751 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-11752 SMILE CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11752 InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/p-1/t13-,22-,23-,24-,27-/m1/s1 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11752 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-M Marvin 26.1 7 2026-09-18 +CPD-11753 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-11753 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-11753 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11754 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-11754 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-11754 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11755 SMILE [O-]C1=NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11755 InChI InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/p-1 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11755 InChIKey ZGCSNRKSJLVANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11756 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11756 InChI InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/p-1/t12-,21-,22+,23-,26-/m1/s1 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11756 InChIKey NNPBOGAWNUIKAO-RJZBGXQMSA-M Marvin 26.1 7 2026-09-18 +CPD-11757 SMILE [NH3+]C(Cc1ccccc1O)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-11757 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-11757 InChIKey WRFPVMFCRNYQNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11758 SMILE [NH3+]CCc1ccccc1O C8H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-11758 InChI InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-11758 InChIKey FMEVAQARAVDUNY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-11760 SMILE COc1cc(O)ccc1\C=C\C(=O)c1ccc(O)cc1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-11760 InChI InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ C16H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-11760 InChIKey QJKMIJNRNRLQSS-WEVVVXLNSA-N Marvin 26.1 7 2026-09-18 +CPD-11763 SMILE [NH3+]C(CCC([O-])=NC(CSSSCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C(O)[NH2+]CC([O-])=O)C([O-])=O C20H30N6O12S3 -4 Marvin 26.1 7 2026-09-18 +CPD-11763 InChI InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-4 C20H30N6O12S3 -4 Marvin 26.1 7 2026-09-18 +CPD-11763 InChIKey IMZRQZICOZIGNP-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-11764 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-18 +CPD-11764 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-18 +CPD-11764 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-11770 SMILE OC[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-11770 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-11770 InChIKey YQIFAMYNGGOTFB-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 +CPD-11771 SMILE [NH3+]C(CN1OC(=O)N=C1[O-])C([O-])=O C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11771 InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/p-1 C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11771 InChIKey ASNFTDCKZKHJSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11775 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-11775 InChI InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-11775 InChIKey LBRPLJCNRZUXLS-IUNANRIWSA-N Marvin 26.1 7 2026-09-18 +CPD-11776 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4ccccc4nc13)C2=O C20H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-11776 InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 C20H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-11776 InChIKey VSJKWCGYPAHWDS-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 +CPD-11779 SMILE Oc1ccc2-c3oc4cc(O)ccc4c3C(=O)Oc2c1 C15H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-11779 InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H C15H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-11779 InChIKey ZZIALNLLNHEQPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11782 SMILE Oc1ccc2-c3oc4cc(O)ccc4c3COc2c1 C15H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-11782 InChI InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2 C15H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-11782 InChIKey WYIDBNAGSMCMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11783 SMILE Oc1ccc(C2=C([O-])c3ccc(O)cc3OC2=O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11783 InChI 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OC1N=C([O-])c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11788 InChI InChI=1S/C20H13N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,19,21-22,24H,(H,23,25)/p-1 C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-11788 InChIKey PLHXPQPLYRWYLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11789 SMILE OC1=NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 C20H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11789 InChI InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24) C20H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-11789 InChIKey MEXUTNIFSHFQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11790 SMILE OC1=NC(C([O-])=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 C21H12N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11790 InChI InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,19,22-23H,(H,24,25)(H,26,27)/p-1 C21H12N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11790 InChIKey LYSTWLDKIFYXOG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11791 SMILE OC1=Cc2[nH]c3c4N=C5C(=CC(=O)[CH-]C5=O)c4c4C=NC(=O)c4c3c2CC1 C20H10N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11791 InChI InChI=1S/C20H10N3O4/c24-7-1-2-9-12(4-7)22-19-15(9)16-11(6-21-20(16)27)14-10-3-8(25)5-13(26)17(10)23-18(14)19/h3-6,22,24H,1-2H2/q-1 C20H10N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11791 InChIKey JTEXRJMHQADCOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11792 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1Cc2c(C=C1O)[nH]c1c3N=C4C(=CC(=O)[CH-]C4=O)c3c3C=NC(=O)c3c21 C26H20N3O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11792 InChI InChI=1S/C26H20N3O9/c30-6-15-22(34)23(35)24(36)25(38-15)9-3-8-12(4-13(9)32)28-21-17(8)18-11(5-27-26(18)37)16-10-1-7(31)2-14(33)19(10)29-20(16)21/h1-2,4-5,9,15,22-25,28,30,32,34-36H,3,6H2/q-1/t9?,15-,22-,23+,24-,25+/m1/s1 C26H20N3O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11792 InChIKey MKYVNBAPNYXFRZ-FKKAOLSPSA-N Marvin 26.1 7 2026-09-18 +CPD-11793 SMILE Oc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3C([O-])=NC(=O)c3c21 C20H10N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11793 InChI InChI=1S/C20H11N3O3/c24-8-5-6-10-12(7-8)22-18-14(10)16-15(19(25)23-20(16)26)13-9-3-1-2-4-11(9)21-17(13)18/h1-7,21-22,24H,(H,23,25,26)/p-1 C20H10N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11793 InChIKey GNCMMKJNEMBGHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11794 SMILE CN1C(=O)c2c(C1=O)c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21 C21H13N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-11794 InChI InChI=1S/C21H13N3O3/c1-24-20(26)16-14-10-4-2-3-5-12(10)22-18(14)19-15(17(16)21(24)27)11-7-6-9(25)8-13(11)23-19/h2-8,22-23,25H,1H3 C21H13N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-11794 InChIKey WFTOTSXOKZMMDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11797 SMILE CC(OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-11797 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-11797 InChIKey CSRZVBCXQYEYKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11798 SMILE C[C@@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-11798 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-11798 InChIKey CSRZVBCXQYEYKY-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +CPD-11799 SMILE O[C@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-11799 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-11799 InChIKey CQQGIWJSICOUON-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +CPD-11801 SMILE [O-]C(=O)[C@@H](CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +CPD-11801 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m1/s1 C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +CPD-11801 InChIKey CABHHUMGNFUZCZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 +CPD-11803 SMILE [O-]C(=O)C(CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +CPD-11803 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4 C3H3O9PS -4 Marvin 26.1 7 2026-09-18 +CPD-11803 InChIKey CABHHUMGNFUZCZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-1181 SMILE OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C13H17O10P -2 Marvin 26.1 7 2026-09-18 +CPD-1181 InChI InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1 C13H17O10P -2 Marvin 26.1 7 2026-09-18 +CPD-1181 InChIKey FSJKOMDYZYBBLV-UJPOAAIJSA-L Marvin 26.1 7 2026-09-18 +CPD-11826 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H49O9S -1 Marvin 26.1 7 2026-09-18 +CPD-11826 InChI InChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 C29H49O9S -1 Marvin 26.1 7 2026-09-18 +CPD-11826 InChIKey CIZSJGKCVNJXTC-NNPZUXBVSA-M Marvin 26.1 7 2026-09-18 +CPD-11827 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H50O5 0 Marvin 26.1 7 2026-09-18 +CPD-11827 InChI InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 C29H50O5 0 Marvin 26.1 7 2026-09-18 +CPD-11827 InChIKey WADMTJKRYLAHQV-NKOPCKDMSA-N Marvin 26.1 7 2026-09-18 +CPD-11828 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H49O8S -1 Marvin 26.1 7 2026-09-18 +CPD-11828 InChI InChI=1S/C29H50O8S/c1-7-17(15(2)3)26(33)27(37-38(34,35)36)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-33H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 C29H49O8S -1 Marvin 26.1 7 2026-09-18 +CPD-11828 InChIKey MXFYIPZNENWPSK-NKOPCKDMSA-M Marvin 26.1 7 2026-09-18 +CPD-11830 SMILE COc1cc(CC(=O)C([O-])=O)ccc1O C10H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11830 InChI InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11830 InChIKey YGQHQTMRZPHIBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11831 SMILE COc1cc(CC(O)C([O-])=O)ccc1O C10H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11831 InChI InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)/p-1 C10H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11831 InChIKey SVYIZYRTOYHQRE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11835 SMILE CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-11835 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-11835 InChIKey IXVMHGVQKLDRKH-QHBHMFGVSA-N Marvin 26.1 7 2026-09-18 +CPD-11837 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-11837 InChI InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,25-,27+,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-11837 InChIKey JSVPGVHCEQDJCZ-FWIQQJMXSA-N Marvin 26.1 7 2026-09-18 +CPD-11839 SMILE CC(C)[C@@H](C)C[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H47O6S -1 Marvin 26.1 7 2026-09-18 +CPD-11839 InChI InChI=1S/C28H48O6S/c1-16(2)17(3)13-26(34-35(31,32)33)18(4)21-7-8-22-20-15-25(30)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-24,26,29H,7-15H2,1-6H3,(H,31,32,33)/p-1/t17-,18-,19-,20-,21+,22-,23-,24+,26-,27+,28+/m0/s1 C28H47O6S -1 Marvin 26.1 7 2026-09-18 +CPD-11839 InChIKey MMHKTOGFTDNQOU-QDUMAPLTSA-M Marvin 26.1 7 2026-09-18 +CPD-11840 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-11840 InChI 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26.1 7 2026-09-18 +CPD-11871 InChIKey BUJCVBRLTBAYCW-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +CPD-11872 SMILE COc1ccccc1O[C@H](CO)C(=O)c1ccc(O)c(OC)c1 C17H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-11872 InChI InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3/t16-/m1/s1 C17H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-11872 InChIKey BUJCVBRLTBAYCW-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +CPD-11873 SMILE COc1cc(ccc1O)C(=O)CCO C10H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11873 InChI InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11873 InChIKey NXCPMSUBVRGTSE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11875 SMILE COc1cc(ccc1O)[C@@H](O)C[NH3+] C9H14NO3 1 Marvin 26.1 7 2026-09-18 +CPD-11875 InChI InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 +CPD-11875 InChIKey YNYAYWLBAHXHLL-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +CPD-11876 SMILE COc1cc(ccc1O)[C@@H](O)C=O C9H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-11876 InChI InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3/t8-/m0/s1 C9H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-11876 InChIKey VISAJVAPYPFKCL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-11877 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-11877 InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-11877 InChIKey JWJCTZKFYGDABJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +CPD-11878 SMILE OC[C@H](O)c1ccc(O)c(O)c1 C8H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-11878 InChI InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2/t8-/m0/s1 C8H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-11878 InChIKey MTVWFVDWRVYDOR-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-11879 SMILE O[C@@H](C([O-])=O)c1ccc(O)c(O)c1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11879 InChI InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/p-1/t7-/m1/s1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11879 InChIKey RGHMISIYKIHAJW-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +CPD-11880 SMILE COc1cc(ccc1O)C(=O)[C@@H](CO)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C20H24N3O10S -3 Marvin 26.1 7 2026-09-18 +CPD-11880 InChI InChI=1S/C20H27N3O10S/c1-33-14-6-10(2-4-13(14)25)18(29)15(8-24)34-9-12(19(30)22-7-17(27)28)23-16(26)5-3-11(21)20(31)32/h2,4,6,11-12,15,24-25H,3,5,7-9,21H2,1H3,(H,22,30)(H,23,26)(H,27,28)(H,31,32)/p-3/t11-,12-,15+/m0/s1 C20H24N3O10S -3 Marvin 26.1 7 2026-09-18 +CPD-11880 InChIKey JVCNUEGHNWPYGP-SLEUVZQESA-K Marvin 26.1 7 2026-09-18 +CPD-11881 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11881 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-11881 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-18 +CPD-11882 SMILE C[C@@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-11882 InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-11882 InChIKey PCEJMSIIDXUDSN-QWWZWVQMSA-O Marvin 26.1 7 2026-09-18 +CPD-11884 SMILE COc1ccc(\C=C\C([O-])=O)cc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11884 InChI InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/p-1/b7-4+ C10H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-11884 InChIKey AFDXODALSZRGIH-QPJJXVBHSA-M Marvin 26.1 7 2026-09-18 +CPD-11887 SMILE COC(=O)[C@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C27H20N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11887 InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/p-1/t18?,26-,27+/m0/s1 C27H20N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11887 InChIKey KOZFSFOOLUUIGY-TZFXDJNOSA-M Marvin 26.1 7 2026-09-18 +CPD-11888 SMILE C[C@@H]1OC([C@H](O)[C@H](O)[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H23N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-11888 InChI InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26?/m0/s1 C26H23N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-11888 InChIKey FYQXRIMLEOPQQP-KBUURLSPSA-N Marvin 26.1 7 2026-09-18 +CPD-11889 SMILE C[C@]12OC(C[C@@]1(O)C([O-])=O)n1c3ccccc3c3c4C(O)=NCc4c4c5ccccc5n2c4c13 C26H18N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11889 InChI InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t17?,25-,26+/m0/s1 C26H18N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11889 InChIKey AMSOPBXQXSAAAC-WOPPVIIVSA-M Marvin 26.1 7 2026-09-18 +CPD-11890 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12 C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-11890 InChI InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-11890 InChIKey LKYWXXAVLLVJAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11892 SMILE C[C@@H]1O[C@@H](C[C@]1(O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H20N2O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-11892 InChI InChI=1S/C16H24N2O15P2/c1-7-5-18(15(23)17-13(7)20)11-3-9(19)10(31-11)6-29-34(25,26)33-35(27,28)32-12-4-16(24,14(21)22)8(2)30-12/h5,8-12,19,24H,3-4,6H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)(H,17,20,23)/p-4/t8-,9-,10+,11+,12+,16+/m0/s1 C16H20N2O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-11892 InChIKey PCPWBAPCDVKUNQ-GSARERDTSA-J Marvin 26.1 7 2026-09-18 +CPD-11894 SMILE C[C@@H]1OC(C[C@@]1(O)C([O-])=O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H20N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11894 InChI InChI=1S/C26H21N3O5/c1-12-26(33,25(31)32)10-18(34-12)29-17-9-5-3-7-14(17)20-21-15(11-27-24(21)30)19-13-6-2-4-8-16(13)28-22(19)23(20)29/h2-9,12,18,28,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t12-,18?,26-/m0/s1 C26H20N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-11894 InChIKey QWJLBEPYDDXTGB-JXNZKRHSSA-M Marvin 26.1 7 2026-09-18 +CPD-11895 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)C=O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11895 InChI InChI=1S/C6H10O5/c1-3-6(10,2-7)4(8)5(9)11-3/h2-5,8-10H,1H3/t3-,4-,5-,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11895 InChIKey PSLNNVPHIJQGRF-OMMKOOBNSA-N Marvin 26.1 7 2026-09-18 +CPD-11896 SMILE O[C@@H]1CO[C@@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11896 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11896 InChIKey SRBFZHDQGSBBOR-MGCNEYSASA-N Marvin 26.1 7 2026-09-18 +CPD-11897 SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11897 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11897 InChIKey SRBFZHDQGSBBOR-NRXMZTRTSA-N Marvin 26.1 7 2026-09-18 +CPD-11898 SMILE C[C@@H]1OC[C@H](O)[C@]1(C)O C6H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-11898 InChI InChI=1S/C6H12O3/c1-4-6(2,8)5(7)3-9-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,6+/m0/s1 C6H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-11898 InChIKey VFUKHTKEAJBZGW-HCWXCVPCSA-N Marvin 26.1 7 2026-09-18 +CPD-11899 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-11899 InChI InChI=1S/C6H12O5/c1-3-6(10,2-7)4(8)5(9)11-3/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-11899 InChIKey VSTCLKQQGTYAAZ-OMMKOOBNSA-N Marvin 26.1 7 2026-09-18 +CPD-11900 SMILE C[C@@H]1O[C@@H](C[C@@]1(O)CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11900 InChI InChI=1S/C16H26N2O14P2/c1-8-5-18(15(22)17-14(8)21)12-3-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-16(23,7-19)9(2)29-13/h5,9-13,19-20,23H,3-4,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,17,21,22)/p-3/t9-,10-,11+,12+,13+,16+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11900 InChIKey ICRULNVTLVURPM-SAXFHOJMSA-K Marvin 26.1 7 2026-09-18 +CPD-11905 SMILE C[C@]12O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c3ccccc3c3c4C(O)=NCc4c4c5ccccc5n2c4c13 C26H23N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-11905 InChI InChI=1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26+/m1/s1 C26H23N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-11905 InChIKey ZTXLQQYIZJOJCW-MCNPSASJSA-O Marvin 26.1 7 2026-09-18 +CPD-11906 SMILE C[C@@H]1O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H25N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-11906 InChI InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/p+1/t12-,16+,19+,25-/m0/s1 C26H25N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-11906 InChIKey QNQXRLNOOGRQEB-FUJFFIKUSA-O Marvin 26.1 7 2026-09-18 +CPD-11909 SMILE C[C@@H]1O[C@@H](C[C@@H]([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-11909 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10-,11+,12+,13+,14-/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-11909 InChIKey CEQVCLWWGAYCPR-KUJJACLUSA-L Marvin 26.1 7 2026-09-18 +CPD-11910 SMILE CC1(O)O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H25N4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11910 InChI InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26?/m1/s1 C26H25N4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11910 InChIKey LPTYIIOZCJOTKS-FNMALOSOSA-O Marvin 26.1 7 2026-09-18 +CPD-11911 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)N=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-11911 InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 C28H26N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-11911 InChIKey PBCZSGKMGDDXIJ-HQCWYSJUSA-N Marvin 26.1 7 2026-09-18 +CPD-11912 SMILE C[C@@H]1OC(O)C[C@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11912 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11912 InChIKey FDWRIIDFYSUTDP-YTCQNVEASA-N Marvin 26.1 7 2026-09-18 +CPD-11913 SMILE C[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11913 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11913 InChIKey FDWRIIDFYSUTDP-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 +CPD-11914 SMILE C[C@H](O)[C@H](O)[C@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11914 InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-11914 InChIKey JWFRNGYBHLBCMB-JKUQZMGJSA-N Marvin 26.1 7 2026-09-18 +CPD-11915 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11915 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11915 InChIKey GLUZBIYLBPDBPE-LITXJTQSSA-K Marvin 26.1 7 2026-09-18 +CPD-11916 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11916 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11916 InChIKey GLUZBIYLBPDBPE-XPGNYHPSSA-K Marvin 26.1 7 2026-09-18 +CPD-11917 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C49H81O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11917 InChI InChI=1S/C49H84O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h17-18,21-22,25-26,29-30,43-53H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H81O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11917 InChIKey MVYILDHASNXKNO-IAPFVRBOSA-K Marvin 26.1 7 2026-09-18 +CPD-11918 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C49H82O11P -1 Marvin 26.1 7 2026-09-18 +CPD-11918 InChI InChI=1S/C49H83O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-54H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,55,56)/p-1/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H82O11P -1 Marvin 26.1 7 2026-09-18 +CPD-11918 InChIKey NENJIGZIVSXAMB-IAPFVRBOSA-M Marvin 26.1 7 2026-09-18 +CPD-11919 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C45H78NO6P 0 Marvin 26.1 7 2026-09-18 +CPD-11919 InChI InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 C45H78NO6P 0 Marvin 26.1 7 2026-09-18 +CPD-11919 InChIKey DSANZEHUTZKIEB-JOSSBAKDSA-N Marvin 26.1 7 2026-09-18 +CPD-11920 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H78O8P -1 Marvin 26.1 7 2026-09-18 +CPD-11920 InChI InChI=1S/C46H79O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-48H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,49,50)/p-1/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+/m1/s1 C46H78O8P -1 Marvin 26.1 7 2026-09-18 +CPD-11920 InChIKey ZSMWFDRAGKCJFJ-FJPWGQKQSA-M Marvin 26.1 7 2026-09-18 +CPD-11924 SMILE COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O C23H24O8 0 Marvin 26.1 7 2026-09-18 +CPD-11924 InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 C23H24O8 0 Marvin 26.1 7 2026-09-18 +CPD-11924 InChIKey QDLHCMPXEPAAMD-QAIWCSMKSA-N Marvin 26.1 7 2026-09-18 +CPD-11925 SMILE COC1=CC(=O)OC(\C=C\C=C\C=C\C(\C)=C\[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)=C1C C23H30O6 0 Marvin 26.1 7 2026-09-18 +CPD-11925 InChI InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 +CPD-11925 InChIKey JLSVDPQAIKFBTO-OMCRQDLASA-N Marvin 26.1 7 2026-09-18 +CPD-11928 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11928 InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9+/m0/s1 C11H17N4O4 1 Marvin 26.1 7 2026-09-18 +CPD-11928 InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-O Marvin 26.1 7 2026-09-18 +CPD-11930 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-11930 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-11930 InChIKey PELZSPZCXGTUMR-ADOSBGCESA-J Marvin 26.1 7 2026-09-18 +CPD-11932 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +CPD-11932 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 +CPD-11932 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-18 +CPD-11933 SMILE [O-]P([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11933 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11933 InChIKey UPHPWXPNZIOZJL-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD-11937 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11937 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 +CPD-11937 InChIKey UPHPWXPNZIOZJL-PTQMNWPWSA-A Marvin 26.1 7 2026-09-18 +CPD-11938 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +CPD-11938 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +CPD-11938 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-18 +CPD-11939 SMILE OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +CPD-11939 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 +CPD-11939 InChIKey HHQOOERQSFJGEP-ZSIQDKGESA-A Marvin 26.1 7 2026-09-18 +CPD-11940 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-11940 InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-11940 InChIKey RPKUCYSGAXIESU-ABLWVSNPSA-N Marvin 26.1 7 2026-09-18 +CPD-11941 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-11941 InChI InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-11941 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-18 +CPD-11945 SMILE Oc1cc([O-])c2ccc([o+]c2c1)-c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11945 InChI InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-11945 InChIKey GDNIGMNXEKGFIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11946 SMILE [Au+].OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O C6H12AuO5S 1 Marvin 26.1 7 2026-09-18 +CPD-11946 InChI InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/t2-,3-,4+,5-,6-;/m1./s1 C6H12AuO5S 1 Marvin 26.1 7 2026-09-18 +CPD-11946 InChIKey XHVAWZZCDCWGBK-WYRLRVFGSA-N Marvin 26.1 7 2026-09-18 +CPD-11949 SMILE CC1OC(=NC1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1cccc(O)c1O C25H35N4O12PS 0 Marvin 26.1 7 2026-09-18 +CPD-11950 SMILE [NH3+]CCC[NH2+]CCCN=C(O)c1cccc(O)c1O C13H23N3O3 2 Marvin 26.1 7 2026-09-18 +CPD-11950 InChI InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)/p+2 C13H23N3O3 2 Marvin 26.1 7 2026-09-18 +CPD-11950 InChIKey OJLWBCJWELTRCV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-11951 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +CPD-11952 SMILE C[C@H]1OC(=NC1C([O-])=NCCC[NH2+]CCCN=C(O)c1cccc(O)c1O)c1ccc(O)c(O)c1 C24H30N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-11952 InChI InChI=1S/C24H30N4O7/c1-14-20(28-24(35-14)15-7-8-17(29)19(31)13-15)23(34)27-12-4-10-25-9-3-11-26-22(33)16-5-2-6-18(30)21(16)32/h2,5-8,13-14,20,25,29-32H,3-4,9-12H2,1H3,(H,26,33)(H,27,34)/t14-,20?/m1/s1 C24H30N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-11952 InChIKey FNJFOXJURHYRMA-QMRFKDRMSA-N Marvin 26.1 7 2026-09-18 +CPD-11953 SMILE [NH3+]CCCCCNO C5H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-11953 InChI InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1 C5H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-11953 InChIKey LXKZVBUBAAGCLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-11955 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-11955 InChI InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-11955 InChIKey VUXMGAKZQBQIAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11956 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=O C27H48N6O10 -2 Marvin 26.1 7 2026-09-18 +CPD-11956 InChI InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/p-2 C27H48N6O10 -2 Marvin 26.1 7 2026-09-18 +CPD-11956 InChIKey MIVGUYBAQIHKPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11957 SMILE ON1CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC1=O C27H45N6O9 -3 Marvin 26.1 7 2026-09-18 +CPD-11957 InChI InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)/p-3 C27H45N6O9 -3 Marvin 26.1 7 2026-09-18 +CPD-11957 InChIKey NHKCCADZVLTPPO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-11959 SMILE CC(=O)N(O)CCCCC[NH3+] C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-11959 InChI InChI=1S/C7H16N2O2/c1-7(10)9(11)6-4-2-3-5-8/h11H,2-6,8H2,1H3/p+1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-11959 InChIKey ATUUAJPBSMFUFR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-11960 SMILE CC(CO)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O3 0 Marvin 26.1 7 2026-09-18 +CPD-11960 InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3 C29H50O3 0 Marvin 26.1 7 2026-09-18 +CPD-11960 InChIKey URYLCCKXLNXSRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11961 SMILE CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11961 InChI InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/p-1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11961 InChIKey QWPNLVBAEZJBMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11962 SMILE Cc1c(C)c2OC(C)(CCC([O-])=O)CCc2c(C)c1O C16H21O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11962 InChI InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/p-1 C16H21O4 -1 Marvin 26.1 7 2026-09-18 +CPD-11962 InChIKey AXODOWFEFKOVSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11963 SMILE [NH3+]CCCCNO C4H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-11963 InChI InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1 C4H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-11963 InChIKey BKPWWGCYCSOYNQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-11964 SMILE [NH3+]CCCCN(O)C(=O)CCC([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-11964 InChI InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13) C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-11964 InChIKey HJMSTRBGVUJGAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11965 SMILE [NH3+]CCCCN(O)C(=O)CCC([O-])=NCCCCN(O)C(=O)CCC([O-])=O C16H29N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11965 InChI InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/p-1 C16H29N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11965 InChIKey MMTPETIUERTJQL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11967 SMILE ON1CCCCN=C([O-])CCC(=O)N(O)CCCCN=C([O-])CCC1=O C16H26N4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-11967 InChI InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)/p-2 C16H26N4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-11967 InChIKey ONQBBCUWASUJGE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-11968 SMILE O[C@H]1CCN(O)C(=O)CCC([O-])=NC[C@@H](O)CCN(O)C(=O)CCC([O-])=NC1 C16H26N4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-11968 InChI InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/p-2/t11-,12-/m0/s1 C16H26N4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-11968 InChIKey OZZLZFXDNDCIOU-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 +CPD-11970 SMILE ON1CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C(O)CCC1=O C18H31N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11970 InChI InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24)/p-1 C18H31N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-11970 InChIKey GTADQMQBQBOJIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11971 SMILE [NH3+]C[C@@H](O)CCN(O)C(=O)CCC([O-])=O C8H16N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-11971 InChI InChI=1S/C8H16N2O5/c9-5-6(11)3-4-10(15)7(12)1-2-8(13)14/h6,11,15H,1-5,9H2,(H,13,14)/t6-/m0/s1 C8H16N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-11971 InChIKey URHGTJHSHKLWGZ-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-11972 SMILE [NH3+]C[C@@H](O)CCN(O)C(=O)CCC([O-])=NC[C@@H](O)CCN(O)C(=O)CCC([O-])=O C16H29N4O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11972 InChI InChI=1S/C16H30N4O9/c17-9-11(21)5-7-19(28)14(24)2-1-13(23)18-10-12(22)6-8-20(29)15(25)3-4-16(26)27/h11-12,21-22,28-29H,1-10,17H2,(H,18,23)(H,26,27)/p-1/t11-,12-/m0/s1 C16H29N4O9 -1 Marvin 26.1 7 2026-09-18 +CPD-11972 InChIKey RKINUHOCCHCZHL-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +CPD-11974 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=O C18H33N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11974 InChI InChI=1S/C18H34N4O7/c19-11-3-1-5-13-21(28)16(24)8-7-15(23)20-12-4-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27)/p-1 C18H33N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-11974 InChIKey BFOMYWUPLOKASM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-11975 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-18 +CPD-11975 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-18 +CPD-11975 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-18 +CPD-11977 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11977 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13-,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11977 InChIKey OINNEUNVOZHBOX-MVRGCTHJSA-K Marvin 26.1 7 2026-09-18 +CPD-11978 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11978 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15-,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11978 InChIKey JMVSBFJBMXQNJW-FZKBJVPYSA-K Marvin 26.1 7 2026-09-18 +CPD-11979 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11979 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17-,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11979 InChIKey NGFSMHKFTZROKJ-VOENUQGUSA-K Marvin 26.1 7 2026-09-18 +CPD-11981 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11981 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19-,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11981 InChIKey LSJLEXWXRKTZAJ-ZFRXZGPUSA-K Marvin 26.1 7 2026-09-18 +CPD-11982 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11982 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21-,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11982 InChIKey IKKLDISSULFFQO-RBOJCQFOSA-K Marvin 26.1 7 2026-09-18 +CPD-11983 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11983 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23-,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11983 InChIKey IVLBHBFTRNVIAP-ZBQRTYRCSA-K Marvin 26.1 7 2026-09-18 +CPD-11984 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11984 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11984 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-18 +CPD-11988 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11988 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11988 InChIKey JMVSBFJBMXQNJW-FBKZNXDGSA-K Marvin 26.1 7 2026-09-18 +CPD-11990 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11990 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-11990 InChIKey VWFJDQUYCIWHTN-GNESMGCMSA-K Marvin 26.1 7 2026-09-18 +CPD-11991 SMILE [Pt++] Pt 2 Marvin 26.1 7 2026-09-18 +CPD-11991 InChI InChI=1S/Pt/q+2 Pt 2 Marvin 26.1 7 2026-09-18 +CPD-11991 InChIKey HRGDZIGMBDGFTC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-11994 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 +CPD-11994 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-18 +CPD-11994 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-18 +CPD-11997 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C82H125N7O23P2 -10 Marvin 26.1 7 2026-09-18 +CPD-11997 InChI InChI=1S/C82H135N7O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/p-10/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63+,64-,65-,67-,68+,69-,70-,72-,73-,74-,82-/m1/s1 C82H125N7O23P2 -10 Marvin 26.1 7 2026-09-18 +CPD-11997 InChIKey VUFAGTBSJIOYBG-YBOSCUEQSA-D Marvin 26.1 7 2026-09-18 +CPD-11998 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C90H137N8O28P2 -11 Marvin 26.1 7 2026-09-18 +CPD-11998 InChI InChI=1S/C90H148N8O28P2/c1-54(2)28-18-29-55(3)30-19-31-56(4)32-20-33-57(5)34-21-35-58(6)36-22-37-59(7)38-23-39-60(8)40-24-41-61(9)42-25-43-62(10)44-26-45-63(11)50-51-120-127(116,117)126-128(118,119)125-90-77(96-69(17)102)81(80(74(53-100)123-90)124-89-76(95-68(16)101)79(105)78(104)73(52-99)122-89)121-67(15)84(108)92-65(13)83(107)98-72(88(114)115)48-49-75(103)97-71(47-27-46-70(91)87(112)113)85(109)93-64(12)82(106)94-66(14)86(110)111/h28,30,32,34,36,38,40,42,44,50,64-67,70-74,76-81,89-90,99-100,104-105H,18-27,29,31,33,35,37,39,41,43,45-49,51-53,91H2,1-17H3,(H,92,108)(H,93,109)(H,94,106)(H,95,101)(H,96,102)(H,97,103)(H,98,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-11/b55-30+,56-32+,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-50-/t64-,65+,66-,67-,70-,71+,72-,73-,74-,76-,77-,78-,79-,80-,81-,89+,90-/m1/s1 C90H137N8O28P2 -11 Marvin 26.1 7 2026-09-18 +CPD-11998 InChIKey AQVONDPMIZLLED-SCGPKVQTSA-C Marvin 26.1 7 2026-09-18 +CPD-11999 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C198H307N28O87P2 -10 Marvin 26.1 7 2026-09-18 +CPD-12000 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C([O-])=O)C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C198H307N28O87P2 -10 Marvin 26.1 7 2026-09-18 +CPD-12004 SMILE C[C@@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-12004 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-12004 InChIKey OWBTYPJTUOEWEK-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 +CPD-12005 SMILE C[Se]C C2H6Se 0 Marvin 26.1 7 2026-09-18 +CPD-12005 InChI InChI=1S/C2H6Se/c1-3-2/h1-2H3 C2H6Se 0 Marvin 26.1 7 2026-09-18 +CPD-12005 InChIKey RVIXKDRPFPUUOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12006 SMILE C[Se][Se]C C2H6Se2 0 Marvin 26.1 7 2026-09-18 +CPD-12006 InChI InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3 C2H6Se2 0 Marvin 26.1 7 2026-09-18 +CPD-12006 InChIKey VLXBWPOEOIIREY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12010 SMILE CCC(O)CO C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-12010 InChI InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-12010 InChIKey BMRWNKZVCUKKSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12012 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12012 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12012 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 +CPD-12013 SMILE CCC(C)(O)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12013 InChI InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12013 InChIKey YJVOWRAWFXRESP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12014 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1O C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12014 InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12014 InChIKey OMYMRCXOJJZYKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12015 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1OS([O-])(=O)=O C13H14N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-12015 InChI InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/p-2 C13H14N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-12015 InChIKey QQEILXDLZRLTME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12016 SMILE CC([O-])=NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C18H20N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12016 InChI InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/p-2/t13-,14-,15+,16-,18+/m0/s1 C18H20N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12016 InChIKey DRKQFNYKSNWOTC-RNGZQALNSA-L Marvin 26.1 7 2026-09-18 +CPD-12017 SMILE CC([O-])=NCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C12H12N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-12017 InChI InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)/p-2 C12H12N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-12017 InChIKey UCAJZNVFRVLULS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12018 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12018 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12018 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-12019 SMILE COc1ccc2[nH]cc(CC=O)c2c1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12019 InChI InChI=1S/C11H11NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,5-7,12H,4H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12019 InChIKey XVHHCGDXCDKKLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12020 SMILE COc1ccc2[nH]cc(CC([O-])=O)c2c1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-12020 InChI InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-12020 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12021 SMILE COc1ccc2[nH]cc(CCO)c2c1 C11H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12021 InChI InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 C11H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12021 InChIKey QLWKTGDEPLRFAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12022 SMILE COc1ccc([NH+]=C[O-])c(c1)C(=O)CCN=C(C)[O-] C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12022 InChI InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/p-1 C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12022 InChIKey JYWNYMJKURVPFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12023 SMILE COc1ccc(N)c(c1)C(=O)CCN=C(C)[O-] C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12023 InChI InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)/p-1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12023 InChIKey RJQIZOKNUKRKTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12024 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +CPD-12024 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +CPD-12024 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-12025 SMILE C[Se+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 +CPD-12025 InChI InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 +CPD-12025 InChIKey QALHNGMTIIHGNI-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +CPD-12027 SMILE C[C@@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12027 InChI InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(106)81(105)76(56-99)119-90)118-71(15)86(108)93-69(13)85(107)97-75(51-52-78(103)104)88(110)98-74(50-18-19-54-92)87(109)94-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,108)(H,94,109)(H,95,101)(H,96,102)(H,97,107)(H,98,110)(H,103,104)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90+,91+/m0/s1 C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12027 InChIKey DUBDBTMGOKVITM-VAWDPZMASA-E Marvin 26.1 7 2026-09-18 +CPD-12028 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12028 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12028 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-18 +CPD-12029 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O C70H114NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12029 InChI InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1 C70H114NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12029 InChIKey CIWORBPAKLZHPO-GGMIFMEYSA-K Marvin 26.1 7 2026-09-18 +CPD-12030 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C76H124NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12030 InChI InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/p-3/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1 C76H124NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12030 InChIKey RUVOVZNNKIXXAL-ZVNAIUDSSA-K Marvin 26.1 7 2026-09-18 +CPD-12031 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC([C@@H](CO)O[C@@H]2OC([C@H](O)CO[C@@H]3OC([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C82H134NO31P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12031 InChI InChI=1S/C82H137NO31P2/c1-47(2)23-14-24-48(3)25-15-26-49(4)27-16-28-50(5)29-17-30-51(6)31-18-32-52(7)33-19-34-53(8)35-20-36-54(9)37-21-38-55(10)39-22-40-56(11)41-42-104-115(99,100)114-116(101,102)113-78-63(83-58(13)87)64(90)76(61(44-85)106-78)111-80-70(96)65(91)73(57(12)105-80)108-82-72(98)68(94)77(112-82)62(45-86)107-81-71(97)67(93)75(110-81)60(89)46-103-79-69(95)66(92)74(109-79)59(88)43-84/h23,25,27,29,31,33,35,37,39,41,57,59-82,84-86,88-98H,14-22,24,26,28,30,32,34,36,38,40,42-46H2,1-13H3,(H,83,87)(H,99,100)(H,101,102)/p-3/b48-25+,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-/t57-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74?,75?,76+,77?,78-,79+,80-,81+,82+/m0/s1 C82H134NO31P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12031 InChIKey LPTDBNUBCLDANU-QVJGQXIASA-K Marvin 26.1 7 2026-09-18 +CPD-12032 SMILE OOC(C1Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12032 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12032 InChIKey WNOROHFPPLKOAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12033 SMILE OC(C1Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-12033 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13(18)15-14(19)11-6-5-10(17)7-12(11)20-15/h1-7,13,15-18H C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-12033 InChIKey KOUAZSKCURTENM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12036 SMILE Oc1ccc2C(=O)C(Oc2c1)C1OC11C=CC(=O)C=C1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12036 InChI InChI=1S/C15H10O5/c16-8-3-5-15(6-4-8)14(20-15)13-12(18)10-2-1-9(17)7-11(10)19-13/h1-7,13-14,17H C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12036 InChIKey TYTGARXNZIJWFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12037 SMILE Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1 C15H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-12037 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7- C15H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-12037 InChIKey KEZLDSPIRVZOKZ-AUWJEWJLSA-N Marvin 26.1 7 2026-09-18 +CPD-12038 SMILE Oc1ccc(O\C=C2/Oc3cc(O)ccc3C2=O)cc1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12038 InChI InChI=1S/C15H10O5/c16-9-1-4-11(5-2-9)19-8-14-15(18)12-6-3-10(17)7-13(12)20-14/h1-8,16-17H/b14-8- C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12038 InChIKey FWGBWKVDBZNNET-ZSOIEALJSA-N Marvin 26.1 7 2026-09-18 +CPD-12039 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C55H89O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12039 InChI 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WTCKJYQWPPSOES-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12069 SMILE ON(CCCCC(N=C([O-])C1CO\C(N1)=C1\C=CC=CC1=O)C(=O)OCCC([O-])=NC1CCCCN(O)C1=O)C(=O)C=O C27H33N5O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12069 InChI InChI=1S/C27H35N5O11/c33-15-23(36)31(40)12-5-4-9-19(29-24(37)20-16-43-25(30-20)17-7-1-2-10-21(17)34)27(39)42-14-11-22(35)28-18-8-3-6-13-32(41)26(18)38/h1-2,7,10,15,18-20,30,40-41H,3-6,8-9,11-14,16H2,(H,28,35)(H,29,37)/p-2/b25-17- C27H33N5O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12069 InChIKey LTLRSSODKMOQEA-UQQQWYQISA-L Marvin 26.1 7 2026-09-18 +CPD-12071 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)N(O)CCCCC(N=C([O-])C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC([O-])=NC1CCCCN(O)C1=O C44H67N5O10 -2 Marvin 26.1 7 2026-09-18 +CPD-12071 InChI 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26.1 7 2026-09-18 +CPD-12077 SMILE CC[N+]([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12077 InChI InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 C2H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12077 InChIKey MCSAJNNLRCFZED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12078 SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(Cl)cc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12078 InChI InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12078 InChIKey TUKKZLIDCNWKIN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-12079 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-12079 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-12079 InChIKey VJDOAZKNBQCAGE-UOWFLXDJSA-L Marvin 26.1 7 2026-09-18 +CPD-12080 SMILE OC[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-12080 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-12080 InChIKey VJDOAZKNBQCAGE-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 +CPD-12082 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 +CPD-12082 InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/p-6/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 +CPD-12082 InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-H Marvin 26.1 7 2026-09-18 +CPD-12083 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 +CPD-12083 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 +CPD-12083 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-18 +CPD-12084 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD-12084 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD-12084 InChIKey AESBJQJIAHTCHE-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +CPD-12085 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 +CPD-12085 InChI InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 +CPD-12085 InChIKey CHQCHJWWSCSGOJ-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 +CPD-12086 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CSC(=O)c1ccccc1O C24H36N4O11PS2 1 Marvin 26.1 7 2026-09-18 +CPD-12087 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +CPD-12088 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)c1ccccc1O C24H33N4O10PS2 0 Marvin 26.1 7 2026-09-18 +CPD-12089 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)C1CSC(=N1)c1ccccc1O C27H36N5O10PS3 0 Marvin 26.1 7 2026-09-18 +CPD-12090 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(N1)C1CSC(=N1)c1ccccc1O C27H38N5O10PS3 0 Marvin 26.1 7 2026-09-18 +CPD-12091 SMILE CN1C(CSC1C1CSC(=N1)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N5O10PS3 0 Marvin 26.1 7 2026-09-18 +CPD-12092 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +CPD-12093 SMILE CN1[C@@H](SC[C@@H]1C([O-])=O)[C@@H]1CSC(=N1)c1ccccc1O C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12093 InChI InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13-/m0/s1 C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12093 InChIKey NYBZAGXTZXPYND-CWSCBRNRSA-M Marvin 26.1 7 2026-09-18 +CPD-12096 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CC[C@H]([NH3+])C([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C56H80N18O22 -6 Marvin 26.1 7 2026-09-18 +CPD-12096 InChI InChI=1S/C56H86N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-44,60,75-76,79-81,95-96H,3-19,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62)/p-6/t27?,28?,30-,31-,32-,33-,34-,36-,37-,38-,43-,44-/m0/s1 C56H80N18O22 -6 Marvin 26.1 7 2026-09-18 +CPD-12096 InChIKey CAMUVQJCDYXSPR-WXMKXDETSA-H Marvin 26.1 7 2026-09-18 +CPD-12097 SMILE [NH3+][C@@H](CCCN(O)C=O)C([O-])=O C6H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12097 InChI InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1 C6H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12097 InChIKey KORLZEIJSHHTDW-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-12098 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CC[NH+]=C(N1)C(Cc1ccc(O)cc1)N=C([O-])CC[C@H]([NH3+])C([O-])=O C56H84N18O21 -6 Marvin 26.1 7 2026-09-18 +CPD-12098 InChI InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/p-6/t29?,30?,33-,34-,35-,36-,37-,38-,39?,40-,41-,43-,44-/m0/s1 C56H84N18O21 -6 Marvin 26.1 7 2026-09-18 +CPD-12098 InChIKey XXKMKYGWXRCAHF-UMOUNTSTSA-H Marvin 26.1 7 2026-09-18 +CPD-12099 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-18 +CPD-12099 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 +CPD-12099 InChIKey ZRBFCAALKKNCJG-SJYBZOGZSA-N Marvin 26.1 7 2026-09-18 +CPD-121 SMILE O[C@@H](C([O-])=O)c1ccccc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-121 InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-121 InChIKey IWYDHOAUDWTVEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +CPD-12100 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +CPD-12100 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +CPD-12100 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 +CPD-12101 SMILE CC(=O)N(O)CCC[C@H]([NH3+])C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12101 InChI InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12101 InChIKey LUZHSHCYVQASCO-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-12102 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 +CPD-12102 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 +CPD-12102 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 +CPD-12104 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-18 +CPD-12104 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-18 +CPD-12104 InChIKey CKUVNOCSBYYHIS-IRFFNABBSA-N Marvin 26.1 7 2026-09-18 +CPD-12111 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12111 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12111 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12112 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12112 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12112 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-12113 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12113 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12113 InChIKey KPFCZRFJEMLQFE-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-12114 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C(/[O-])c1ccccc1O C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-12114 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b18-11-/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-12114 InChIKey DVKICQVYPFLMFO-UXIZECEMSA-H Marvin 26.1 7 2026-09-18 +CPD-12115 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-12115 InChI InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-12115 InChIKey FGYPGICSXJEKCG-AENDIINCSA-N Marvin 26.1 7 2026-09-18 +CPD-12116 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-12116 InChI InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-12116 InChIKey UFAXPZAZHZPELJ-ROTSUDQPSA-N Marvin 26.1 7 2026-09-18 +CPD-12117 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C45H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-12117 InChI InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ C45H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-12117 InChIKey UFZDIMBXTVRBDS-SSQLMYNASA-N Marvin 26.1 7 2026-09-18 +CPD-12118 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C55H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-12118 InChI InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-12118 InChIKey WJUVWMHFGHNQJZ-RNFPTGGASA-N Marvin 26.1 7 2026-09-18 +CPD-12119 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C60H88O2 0 Marvin 26.1 7 2026-09-18 +CPD-12119 InChI InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H88O2 0 Marvin 26.1 7 2026-09-18 +CPD-12119 InChIKey FNBTZSJWSSLPPL-ALCXCGRTSA-N Marvin 26.1 7 2026-09-18 +CPD-12120 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C65H96O2 0 Marvin 26.1 7 2026-09-18 +CPD-12120 InChI InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H96O2 0 Marvin 26.1 7 2026-09-18 +CPD-12120 InChIKey WVRZWRAIHITKPI-SOKMHQJSSA-N Marvin 26.1 7 2026-09-18 +CPD-12121 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C70H104O2 0 Marvin 26.1 7 2026-09-18 +CPD-12121 InChI InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H104O2 0 Marvin 26.1 7 2026-09-18 +CPD-12121 InChIKey NKCMHMXWLADGOV-RVHIBIGXSA-N Marvin 26.1 7 2026-09-18 +CPD-12122 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C75H112O2 0 Marvin 26.1 7 2026-09-18 +CPD-12122 InChI InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H112O2 0 Marvin 26.1 7 2026-09-18 +CPD-12122 InChIKey HPJVTYODWHYFMV-ZNWIKROFSA-N Marvin 26.1 7 2026-09-18 +CPD-12124 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-12124 InChI InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-12124 InChIKey ZVENTDGZQVBWNA-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 +CPD-12125 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C46H66O2 0 Marvin 26.1 7 2026-09-18 +CPD-12125 InChI InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H66O2 0 Marvin 26.1 7 2026-09-18 +CPD-12125 InChIKey VFGNPJRRTKMYKN-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 +CPD-12126 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C56H82O2 0 Marvin 26.1 7 2026-09-18 +CPD-12126 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-18 +CPD-12126 InChIKey KNWZIPKBOGOFFC-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 +CPD-12127 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C61H90O2 0 Marvin 26.1 7 2026-09-18 +CPD-12127 InChI InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ 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0 Marvin 26.1 7 2026-09-18 +CPD-12163 InChIKey ORDAZKGHSNRHTD-UXHICEINSA-N Marvin 26.1 7 2026-09-18 +CPD-12164 SMILE [O-]P([O-])(=O)OCCCc1c[nH]c2ccccc12 C11H12NO4P -2 Marvin 26.1 7 2026-09-18 +CPD-12164 InChI InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/p-2 C11H12NO4P -2 Marvin 26.1 7 2026-09-18 +CPD-12164 InChIKey NKEZSFZOUIIZFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12165 SMILE COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)C=Cc45)C(=O)[C@@]3(O)c2cc1OC C23H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-12165 InChI InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-12165 InChIKey AQBZCCQCDWNNJQ-AUSIDOKSSA-N Marvin 26.1 7 2026-09-18 +CPD-12166 SMILE O[C@@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-12166 InChI InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5-/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-12166 InChIKey KKZFLSZAWCYPOC-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +CPD-12167 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C(C)=C C23H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-12167 InChI InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-12167 InChIKey JFVKWCYZKMUTLH-AYPBNUJASA-N Marvin 26.1 7 2026-09-18 +CPD-12170 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12170 InChI InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b14-11-/t19-/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12170 InChIKey OONXYOAWMIVMCI-KWRJMZDGSA-M Marvin 26.1 7 2026-09-18 +CPD-12172 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5cc(O)c4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-12172 InChI InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-12172 InChIKey ZPEHYKMRUBEPSQ-XMCHAPAWSA-N Marvin 26.1 7 2026-09-18 +CPD-12173 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12173 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-12186 InChIKey SLRNWACWRVGMKD-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-12187 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-18 +CPD-12187 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- C20H18O5 0 Marvin 26.1 7 2026-09-18 +CPD-12187 InChIKey UEPVWRDHSPMIAZ-IZTHOABVSA-N Marvin 26.1 7 2026-09-18 +CPD-12188 SMILE O\C(\C=C\c1ccc(O)cc1)=C/C(=O)/C=C/c1ccc(O)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-12188 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- C19H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-12188 InChIKey YXAKCQIIROBKOP-HSSGTREWSA-N Marvin 26.1 7 2026-09-18 +CPD-12189 SMILE CCCCCCCC\C=C/CCCCCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12189 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C20H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12189 InChIKey BITHHVVYSMSWAG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-12191 SMILE CC\C=C/CCC(O)C\C(C)=C(\C)CCCCCCCCCC([O-])=O C22H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12191 InChI InChI=1S/C22H40O3/c1-4-5-6-13-16-21(23)18-20(3)19(2)15-12-10-8-7-9-11-14-17-22(24)25/h5-6,21,23H,4,7-18H2,1-3H3,(H,24,25)/p-1/b6-5-,20-19- C22H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12191 InChIKey XTJZWXWDOCJQTN-DTHJDAIJSA-M Marvin 26.1 7 2026-09-18 +CPD-12192 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12192 InChI InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b4-3-,12-9-/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12192 InChIKey OKIDIWHWTIMACU-MNEPGTOVSA-M Marvin 26.1 7 2026-09-18 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C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C248H402N55O98P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12231 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C135H201N16O49P2 -19 Marvin 26.1 7 2026-09-18 +CPD-12231 InChI InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-19/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,132+,133+,134-,135-/m1/s1 C135H201N16O49P2 -19 Marvin 26.1 7 2026-09-18 +CPD-12231 InChIKey YCEYFMFATQTSRQ-CLOLGSKGSA-A Marvin 26.1 7 2026-09-18 +CPD-12232 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc2OC(C(C([O-])=NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 C28H39N8O4 1 Marvin 26.1 7 2026-09-18 +CPD-12232 InChI InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+1/b12-6+ C28H39N8O4 1 Marvin 26.1 7 2026-09-18 +CPD-12232 InChIKey KVYNYRIOAYQBFK-WUXMJOGZSA-O Marvin 26.1 7 2026-09-18 +CPD-12236 SMILE COc1cc(\C=C\C(\O)=N\CCCCNC(N)=[NH2+])ccc1O C15H23N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-12236 InChI InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C15H23N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-12236 InChIKey UBMDAKWARMURDL-FNORWQNLSA-O Marvin 26.1 7 2026-09-18 +CPD-12237 SMILE NC(=[NH2+])NCC(O)CC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-12237 InChI InChI=1S/C14H20N4O3/c15-14(16)18-9-12(20)7-8-17-13(21)6-3-10-1-4-11(19)5-2-10/h1-6,12,19-20H,7-9H2,(H,17,21)(H4,15,16,18)/p+1/b6-3+ C14H21N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-12237 InChIKey ZOASRUGREWIJSO-ZZXKWVIFSA-O Marvin 26.1 7 2026-09-18 +CPD-12242 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12242 InChI InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-11/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12242 InChIKey VCKYTGCICDTHCU-OQUIGZRYSA-C Marvin 26.1 7 2026-09-18 +CPD-12243 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 +CPD-12243 InChI InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-13/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 +CPD-12243 InChIKey IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-18 +CPD-12245 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 +CPD-12245 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 +CPD-12245 InChIKey MYPYJXKWCTUITO-PEXDLSFLSA-H Marvin 26.1 7 2026-09-18 +CPD-12247 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 +CPD-12247 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 +CPD-12247 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +CPD-12249 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12249 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12249 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +CPD-12251 SMILE CC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc([C@H](O)[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H]([NH+]=C4[O-])C([O-])=NCC([O-])=N[C@@H]4c6cc(O)c(O)c(c6)-c6c(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc(O)cc6C(N=C([O-])[C@@H](N=C4[O-])[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])c4ccc(Oc1ccc2)c(Cl)c4)C(O)=O)c5)c(Cl)c3 C88H93Cl2N9O35 -6 Marvin 26.1 7 2026-09-18 +CPD-12251 InChI InChI=1S/C88H99Cl2N9O35/c1-33(2)9-6-4-5-7-12-58(108)94-67-75(116)72(113)56(31-101)131-87(67)134-79-51-10-8-11-52(79)128-50-18-14-36(22-47(50)90)78(133-86-66(93-34(3)103)74(115)71(112)55(30-100)130-86)68-84(123)97-64(85(124)125)44-26-40(105)27-54(129-88-77(118)76(117)73(114)57(32-102)132-88)60(44)45-21-38(23-49(107)69(45)110)63(82(121)99-68)95-59(109)29-92-81(120)62-37-19-39(104)25-42(20-37)127-53-24-35(13-17-48(53)106)61(91)80(119)98-65(83(122)96-62)70(111)43-16-15-41(126-51)28-46(43)89/h8,10-11,13-28,33,55-57,61-68,70-78,86-88,100-102,104-107,110-118H,4-7,9,12,29-32,91H2,1-3H3,(H,92,120)(H,93,103)(H,94,108)(H,95,109)(H,96,122)(H,97,123)(H,98,119)(H,99,121)(H,124,125)/p-6/t55-,56-,57-,61-,62+,63-,64?,65-,66-,67-,68+,70+,71-,72-,73-,74-,75-,76+,77+,78-,86+,87+,88+/m1/s1 C88H93Cl2N9O35 -6 Marvin 26.1 7 2026-09-18 +CPD-12251 InChIKey IFIXYWFNCPZABG-LYYLGOBCSA-H Marvin 26.1 7 2026-09-18 +CPD-12252 SMILE CCC[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12252 InChI InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12252 InChIKey JRHWHSJDIILJAT-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-12253 SMILE CC[C@@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12253 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12253 InChIKey AFENDNXGAFYKQO-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-12255 SMILE [NH3+][C@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12255 InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12255 InChIKey UKAUYVFTDYCKQA-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +CPD-12258 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12258 InChI InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-9/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12258 InChIKey FOEDSVRZGQIXSP-XSOIKTQOSA-E Marvin 26.1 7 2026-09-18 +CPD-12259 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C153H224N28O53P2 -28 Marvin 26.1 7 2026-09-18 +CPD-12259 InChI InChI=1S/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/p-28/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96+,97+,98-,99-,100-,101-,106-,107-,108+,109+,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150+,151+,152+,153-/m1/s1 C153H224N28O53P2 -28 Marvin 26.1 7 2026-09-18 +CPD-12259 InChIKey YDLQGHNIONNLSM-GXEJEKFUSA-A Marvin 26.1 7 2026-09-18 +CPD-12260 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C130H193N16O49P2 -19 Marvin 26.1 7 2026-09-18 +CPD-12260 InChI InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-19/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79+,80+,81-,82-,83-,84-,89-,90-,91+,92+,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,127+,128+,129+,130-/m1/s1 C130H193N16O49P2 -19 Marvin 26.1 7 2026-09-18 +CPD-12260 InChIKey XZWVBMCLWBSYKN-HHBFEEODSA-A Marvin 26.1 7 2026-09-18 +CPD-12261 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](CCC[C@H](N=C([O-])CC[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](C)O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N=C(C)[O-])[C@H](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])C(O)=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)C(O)=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O C267H412N31O96P4 -21 Marvin 26.1 7 2026-09-18 +CPD-12261 InChI InChI=1S/C267H433N31O96P4/c1-140(2)72-48-74-142(5)76-50-78-144(7)80-52-82-146(9)84-54-86-148(11)88-56-90-150(13)92-58-94-152(15)96-60-98-154(17)100-62-102-156(19)104-64-106-158(21)108-66-110-160(23)128-130-371-395(363,364)393-397(367,368)391-266-215(288-183(46)313)231(375-175(38)243(335)273-167(30)238(330)297-194(257(357)358)121-125-206(316)291-189(116-69-113-186(269)253(349)350)246(338)276-163(26)234(326)280-171(34)250(343)344)227(203(138-305)383-266)389-262-211(284-179(42)309)221(323)223(199(134-301)379-262)386-265-214(287-182(45)312)230(226(202(137-304)382-265)388-261-210(283-178(41)308)220(322)218(320)198(133-300)378-261)374-174(37)242(334)272-166(29)237(329)296-195(258(359)360)122-126-207(317)292-190(117-70-114-187(270)254(351)352)247(339)278-169(32)240(332)294-192(255(353)354)119-71-118-191(248(340)277-164(27)235(327)281-172(35)251(345)346)293-208(318)127-123-196(259(361)362)298-239(331)168(31)274-244(336)176(39)376-232-216(289-184(47)314)267(392-398(369,370)394-396(365,366)372-131-129-161(24)111-67-109-159(22)107-65-105-157(20)103-63-101-155(18)99-61-97-153(16)95-59-93-151(14)91-57-89-149(12)87-55-85-147(10)83-53-81-145(8)79-51-77-143(6)75-49-73-141(3)4)384-204(139-306)228(232)390-263-212(285-180(43)310)222(324)224(200(135-302)380-263)385-264-213(286-181(44)311)229(225(201(136-303)381-264)387-260-209(282-177(40)307)219(321)217(319)197(132-299)377-260)373-173(36)241(333)271-165(28)236(328)295-193(256(355)356)120-124-205(315)290-188(115-68-112-185(268)252(347)348)245(337)275-162(25)233(325)279-170(33)249(341)342/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,128-129,162-176,185-204,209-232,260-267,299-306,319-324H,48-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-127,130-139,268-270H2,1-47H3,(H,271,333)(H,272,334)(H,273,335)(H,274,336)(H,275,337)(H,276,338)(H,277,340)(H,278,339)(H,279,325)(H,280,326)(H,281,327)(H,282,307)(H,283,308)(H,284,309)(H,285,310)(H,286,311)(H,287,312)(H,288,313)(H,289,314)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,332)(H,295,328)(H,296,329)(H,297,330)(H,298,331)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)/p-21/b142-76+,143-77+,144-80+,145-81+,146-84-,147-85+,148-88-,149-89-,150-92-,151-93-,152-96-,153-97-,154-100-,155-101-,156-104-,157-105-,158-108-,159-109-,160-128-,161-129-/t162-,163-,164-,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,185-,186-,187-,188+,189+,190+,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,260-,261+,262+,263+,264-,265-,266-,267-/m1/s1 C267H412N31O96P4 -21 Marvin 26.1 7 2026-09-18 +CPD-12261 InChIKey DTMSLMOHTHSZJF-NBEMDSPVSA-A Marvin 26.1 7 2026-09-18 +CPD-12262 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C75H132O11 0 Marvin 26.1 7 2026-09-18 +CPD-12262 InChI InChI=1S/C75H132O11/c76-65-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-72(79)83-67-59-51-43-35-27-19-11-3-7-15-23-31-39-47-55-63-74(81)85-70-71(69-78)86-75(82)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-68-84-73(80)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-66-77/h1-8,18,20,26,28,71,76-78H,9-17,19,21-25,27,29-70H2/b5-1-,6-2-,7-3-,8-4-,26-18-,28-20-/t71-/m0/s1 C75H132O11 0 Marvin 26.1 7 2026-09-18 +CPD-12262 InChIKey BKCYEXYNNMDIJI-PNCSVTASSA-N Marvin 26.1 7 2026-09-18 +CPD-12263 SMILE CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CC(O)CCCC)COC(=O)CCCCCCCCC\C=C/CC(O)CCCC C57H102O8 0 Marvin 26.1 7 2026-09-18 +CPD-12263 InChI InChI=1S/C57H102O8/c1-4-7-10-11-12-13-14-15-16-17-18-27-32-37-42-49-57(62)65-54(50-63-55(60)47-40-35-30-25-21-19-23-28-33-38-45-52(58)43-8-5-2)51-64-56(61)48-41-36-31-26-22-20-24-29-34-39-46-53(59)44-9-6-3/h12-13,15-16,33-34,38-39,52-54,58-59H,4-11,14,17-32,35-37,40-51H2,1-3H3/b13-12+,16-15+,38-33-,39-34- C57H102O8 0 Marvin 26.1 7 2026-09-18 +CPD-12263 InChIKey FBZUXZVZNSKVIG-XQRICNAWSA-N Marvin 26.1 7 2026-09-18 +CPD-12265 SMILE CCCCCCCCCCCC(=O)OC(CCCC)C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CC(CCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC C81H146O10 0 Marvin 26.1 7 2026-09-18 +CPD-12265 InChI InChI=1S/C81H146O10/c1-6-11-16-19-22-25-26-27-28-29-30-41-48-55-62-71-81(86)91-76(72-87-77(82)67-58-51-44-39-33-31-37-42-49-56-65-74(63-14-9-4)89-79(84)69-60-53-46-35-23-20-17-12-7-2)73-88-78(83)68-59-52-45-40-34-32-38-43-50-57-66-75(64-15-10-5)90-80(85)70-61-54-47-36-24-21-18-13-8-3/h22,25,27-28,49-50,56-57,74-76H,6-21,23-24,26,29-48,51-55,58-73H2,1-5H3/b25-22+,28-27+,56-49-,57-50- C81H146O10 0 Marvin 26.1 7 2026-09-18 +CPD-12265 InChIKey RIKUIOFNVSXJKT-CDYUWLHDSA-N Marvin 26.1 7 2026-09-18 +CPD-12266 SMILE [NH3+]C(CO)COP([O-])([O-])=O C3H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-12266 InChI InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1 C3H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-12266 InChIKey WDWYJNPKBKWDBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12269 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C100H155N11O27P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12269 InChI InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/p-12/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C100H155N11O27P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12269 InChIKey SPNUHDHMVZBORE-WMXZGDGASA-B Marvin 26.1 7 2026-09-18 +CPD-12271 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C97H151N10O26P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12271 InChI InChI=1S/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/p-11/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C97H151N10O26P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12271 InChIKey HHWVNMOOAGWUFD-CHLVRUOESA-C Marvin 26.1 7 2026-09-18 +CPD-12272 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CO)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C46H63N11O29P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12272 InChI InChI=1S/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/p-12/t18-,19+,20-,21+,22+,24-,25-,26+,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 C46H63N11O29P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12272 InChIKey MHPXOXBTMGUQIU-DDEFLDRYSA-B Marvin 26.1 7 2026-09-18 +CPD-12274 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +CPD-12274 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +CPD-12274 InChIKey BXVPZDGOKHWNAM-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 +CPD-12275 SMILE CC(O)CC(C)O C5H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12275 InChI InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 C5H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12275 InChIKey GTCCGKPBSJZVRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12276 SMILE CC(O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-12276 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-12276 InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12277 SMILE OC1CCCC(O)C1 C6H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12277 InChI InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2 C6H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12277 InChIKey RLMGYIOTPQVQJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12278 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-12278 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-12278 InChIKey HSKSAKBZUITULZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +CPD-12279 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12279 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12279 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12281 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12281 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12281 InChIKey CYXUODONHIAJMC-SGONGESZSA-E Marvin 26.1 7 2026-09-18 +CPD-12282 SMILE OCCCCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12282 InChI InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12282 InChIKey ZDHCZVWCTKTBRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12284 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12284 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12284 InChIKey VTTDOFKNPMAETP-SGONGESZSA-E Marvin 26.1 7 2026-09-18 +CPD-12285 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 +CPD-12285 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 +CPD-12285 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-18 +CPD-12286 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 +CPD-12286 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 +CPD-12286 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-18 +CPD-12287 SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-18 +CPD-12287 InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-18 +CPD-12287 InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12288 SMILE [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O C9H10INO3 0 Marvin 26.1 7 2026-09-18 +CPD-12288 InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10INO3 0 Marvin 26.1 7 2026-09-18 +CPD-12288 InChIKey UQTZMGFTRHFAAM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-12290 SMILE [I-] I -1 Marvin 26.1 7 2026-09-18 +CPD-12290 InChI InChI=1S/HI/h1H/p-1 I -1 Marvin 26.1 7 2026-09-18 +CPD-12290 InChIKey XMBWDFGMSWQBCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12294 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC3=[N+](C)N=C(O)C(=O)[N-]3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C18H17N8O7S3 -1 Marvin 26.1 7 2026-09-18 +CPD-12294 InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-1/b24-8-/t9-,15-/m1/s1 C18H17N8O7S3 -1 Marvin 26.1 7 2026-09-18 +CPD-12294 InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-M Marvin 26.1 7 2026-09-18 +CPD-12295 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C98H151N11O27P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12295 InChI InChI=1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H151N11O27P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12295 InChIKey XAUMPDVJCISGEL-SNILWHOYSA-B Marvin 26.1 7 2026-09-18 +CPD-12296 SMILE [NH3+][C@H](CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12296 InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12296 InChIKey AEFLONBTGZFSGQ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-12297 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 +CPD-12297 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 +CPD-12297 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-18 +CPD-12298 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 +CPD-12298 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 +CPD-12298 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-18 +CPD-12299 SMILE CC(O)CCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12299 InChI InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12299 InChIKey KQGAHNAFXMVSGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-123 SMILE Oc1cccc(O)n1 C5H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-123 InChI InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-123 InChIKey WLFXSECCHULRRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12301 SMILE CCC(C)C([NH3+])C(\[O-])=N\C(=C/C)\C(\[O-])=N\C1CSCC(N=C([O-])C(CC(C)C)N=C([O-])C(=C)N=C([O-])C(N=C1[O-])C(C)CC)C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C2CCCN2C1=O)C([O-])=NC(CCCC[NH3+])C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C(CCSC)N=C([O-])C(CC(C)C)N=C([O-])C(C)N=C([O-])CN=C1[O-])C([O-])=NC(CC([O-])=N)C([O-])=NC(CCSC)C([O-])=NC(CCCC[NH3+])C([O-])=NC1C(C)SCC2N=C([O-])C(N=C([O-])C(C)N=C1[O-])C(C)SCC(N=C([O-])C(Cc1c[nH+]c[nH]1)N=C2[O-])C([O-])=NC(CO)C([O-])=NC(C(C)CC)C([O-])=NC(Cc1cnc[nH]1)C([O-])=NC(C(C)C)C([O-])=NC(=C)C([O-])=NC(CCCC[NH3+])C([O-])=O C143H201N42O37S7 -29 Marvin 26.1 7 2026-09-18 +CPD-12301 InChI InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/p-29/b82-27- C143H201N42O37S7 -29 Marvin 26.1 7 2026-09-18 +CPD-12301 InChIKey NVNLLIYOARQCIX-GSJOZIGCSA-A Marvin 26.1 7 2026-09-18 +CPD-12302 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C98H150N10O28P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12302 InChI InChI=1S/C98H162N10O28P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(106-76(18)112)89(88(81(59-110)133-98)134-97-84(105-75(17)111)87(116)86(115)80(58-109)132-97)131-74(16)93(120)102-72(14)92(119)108-78(90(100)117)52-53-82(113)107-79(51-19-20-55-101-83(114)57-77(99)96(124)125)94(121)103-71(13)91(118)104-73(15)95(122)123/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,109-110,115-116H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,117)(H,101,114)(H,102,120)(H,103,121)(H,104,118)(H,105,111)(H,106,112)(H,107,113)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H150N10O28P2 -12 Marvin 26.1 7 2026-09-18 +CPD-12302 InChIKey LBWQSTBUXZWAPL-SNILWHOYSA-B Marvin 26.1 7 2026-09-18 +CPD-12303 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C83H130N6O20P2 -8 Marvin 26.1 7 2026-09-18 +CPD-12303 InChI InChI=1S/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-8/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 C83H130N6O20P2 -8 Marvin 26.1 7 2026-09-18 +CPD-12303 InChIKey KCROFJGXXSCHGA-YGMFIXCYSA-F Marvin 26.1 7 2026-09-18 +CPD-12304 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12304 InChI InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(105)81(104)76(56-99)119-90)118-71(15)86(107)93-69(13)85(106)98-75(89(111)112)51-52-78(103)97-74(50-18-19-54-92)87(108)94-70(14)88(109)110/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,104-105H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,107)(H,94,108)(H,95,101)(H,96,102)(H,97,103)(H,98,106)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12304 InChIKey WVVHHGITPQKEIJ-ZPGPXCSOSA-E Marvin 26.1 7 2026-09-18 +CPD-12305 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C91H143N8O24P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12305 InChI InChI=1S/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74+,75-,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C91H143N8O24P2 -9 Marvin 26.1 7 2026-09-18 +CPD-12305 InChIKey JJUKOFTUAPCZJL-DLESYFLSSA-E Marvin 26.1 7 2026-09-18 +CPD-12306 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C95H146N9O27P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12306 InChI InChI=1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C95H146N9O27P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12306 InChIKey LBVRUBUWHAWFSL-SIKABHFDSA-C Marvin 26.1 7 2026-09-18 +CPD-12307 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C95H147N10O26P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12307 InChI InChI=1S/C95H158N10O26P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(103-74(17)109)87(86(79(58-107)128-95)129-94-82(102-73(16)108)85(113)84(112)78(57-106)127-94)126-72(15)91(117)100-70(13)90(116)105-76(89(98)115)51-52-80(110)104-77(92(118)101-71(14)93(119)120)50-18-19-54-99-81(111)56-75(96)88(97)114/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,106-107,112-113H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,114)(H2,98,115)(H,99,111)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,116)(H,119,120)(H,121,122)(H,123,124)/p-11/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C95H147N10O26P2 -11 Marvin 26.1 7 2026-09-18 +CPD-12307 InChIKey DBUGXOQEAQNJAT-SIKABHFDSA-C Marvin 26.1 7 2026-09-18 +CPD-12308 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C135H204N20O45P2 -20 Marvin 26.1 7 2026-09-18 +CPD-12308 InChI InChI=1S/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-20/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86+,87+,88+,89+,94+,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132-,133-,134-,135+/m0/s1 C135H204N20O45P2 -20 Marvin 26.1 7 2026-09-18 +CPD-12308 InChIKey KTCCOELKQOPTAU-WXXHVMHOSA-A Marvin 26.1 7 2026-09-18 +CPD-12309 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H](N)C(=O)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C(N)=O)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C218H356N41O84P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12310 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=NC(C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=N)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=N)C([O-])=[NH2+] C141H214N22O47P2 -20 Marvin 26.1 7 2026-09-18 +CPD-12310 InChI InChI=1S/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)153-91(18)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)137(193)194)135(190)155-89(16)129(184)151-87(14)125(145)180)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)152-90(17)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)136(191)192)134(189)154-88(15)128(183)150-86(13)124(144)179/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,183)(H,151,184)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/p-20/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90+,91?,92-,93-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,138+,139+,140+,141-/m1/s1 C141H214N22O47P2 -20 Marvin 26.1 7 2026-09-18 +CPD-12310 InChIKey WOZKDGPDKRODSE-JLBKNMFSSA-A Marvin 26.1 7 2026-09-18 +CPD-12311 SMILE C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H](N)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)C(C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)NC(=O)CC[C@@H](NC(=O)C(C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C224H366N43O86P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12312 SMILE CC(C)C[C@H](N=C([O-])C[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12312 InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12312 InChIKey DKEXFJVMVGETOO-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-12313 SMILE CC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCCN(O)C(C)=O)C([O-])=O C16H25N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-12313 InChI InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-3 C16H25N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-12313 InChIKey YILWWVUXGMGOAM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-12314 SMILE CC([NH2+]CC[NH2+]C(CCCCN=C([O-])CC(O)C([O-])=O)C([O-])=O)C([O-])=O C15H25N3O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12314 InChI InChI=1S/C15H27N3O8/c1-9(13(21)22)16-6-7-17-10(14(23)24)4-2-3-5-18-12(20)8-11(19)15(25)26/h9-11,16-17,19H,2-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/p-2 C15H25N3O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12314 InChIKey WLQOWIYGAYASCA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12315 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3C=C[C@@H]4O)c(cc5O)-c1cc(O)c2O[C@H]3[C@@H](O)C=CC4[C@H]5Cc1c2[C@@]34CC[NH+]5C C34H38N2O6 2 Marvin 26.1 7 2026-09-18 +CPD-12315 InChI InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/p+2/t19?,20?,21-,22-,23+,24+,31+,32+,33+,34+/m1/s1 C34H38N2O6 2 Marvin 26.1 7 2026-09-18 +CPD-12315 InChIKey CPYIEKQJQMBWIB-KJNZIMELSA-P Marvin 26.1 7 2026-09-18 +CPD-12316 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5Oc1cc(O)c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc1c2[C@@]34CC[NH+]5C C34H38N2O6 2 Marvin 26.1 7 2026-09-18 +CPD-12316 InChI InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/p+2/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1 C34H38N2O6 2 Marvin 26.1 7 2026-09-18 +CPD-12316 InChIKey NPUAGQSOGDMMPN-GVXQIZHASA-P Marvin 26.1 7 2026-09-18 +CPD-12317 SMILE C1CCC([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-12317 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-12317 InChIKey MTXSIJUGVMTTMU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-12318 SMILE Oc1cccnc1 C5H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-12318 InChI InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H C5H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-12318 InChIKey GRFNBEZIAWKNCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12319 SMILE COC1=CC(=O)OC(=C1)[C@@H]1[C@]2(O)C[C@H]3OC(=O)[C@]2(O)C(C(=O)c2ccccc2)[C@]1(O)C3O C22H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-12319 InChI InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17?,18?,20-,21+,22-/m1/s1 C22H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-12319 InChIKey CTBBEXWJRAPJIZ-LSJIUZMMSA-N Marvin 26.1 7 2026-09-18 +CPD-12321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-18 +CPD-12321 InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-18 +CPD-12321 InChIKey YVLPJIGOMTXXLP-BHLJUDRVSA-N Marvin 26.1 7 2026-09-18 +CPD-12326 SMILE CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=C2OC3=CC(=O)C(Nc4c(C)cc(O)cc4O)=C(C)C3=C12 C28H24N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-12326 InChI InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3 C28H24N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-12326 InChIKey VPEASJIRGSVXBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12327 SMILE CCCC#N C4H7N 0 Marvin 26.1 7 2026-09-18 +CPD-12327 InChI InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 C4H7N 0 Marvin 26.1 7 2026-09-18 +CPD-12327 InChIKey KVNRLNFWIYMESJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12328 SMILE O\N=C\CCc1ccccc1 C9H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-12328 InChI InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+ C9H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-12328 InChIKey WSTRHGOVAOUOJW-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 +CPD-12329 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc(C2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-12329 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15-,17?,18+/m1/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-12329 InChIKey GJSSYQDXZLZOLR-VYNPUPGOSA-O Marvin 26.1 7 2026-09-18 +CPD-12330 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc(C2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12330 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13-,15?,16+/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12330 InChIKey JUXRVSRUBIFVKE-WDNARXHASA-O Marvin 26.1 7 2026-09-18 +CPD-12331 SMILE COC(=O)[C@H]1[C@@H]2[C@@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-12331 InChI InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1 C20H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-12331 InChIKey GKRMJALKMNRHGF-WARWBDHMSA-N Marvin 26.1 7 2026-09-18 +CPD-12332 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@H]3C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-12332 InChI InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,18-,19-,20+/m0/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-12332 InChIKey XBDTWBSMNXMGIJ-MJYSTZQZSA-N Marvin 26.1 7 2026-09-18 +CPD-12333 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@]3(O)C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-12333 InChI InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17+,18+,19+,20-/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-12333 InChIKey SXJSUTBDMIRVGQ-QPLUWCFDSA-N Marvin 26.1 7 2026-09-18 +CPD-12334 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12334 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12334 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-18 +CPD-12335 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-12335 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-12335 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 +CPD-12336 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12336 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12336 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-18 +CPD-12338 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc(C2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-12338 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18-,20?,21+/m1/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-12338 InChIKey OSICWVVWEXKSBD-XINZZLORSA-O Marvin 26.1 7 2026-09-18 +CPD-12339 SMILE OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-12339 InChI InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-12339 InChIKey BGWQRWREUZVRGI-QQABCQGCSA-N Marvin 26.1 7 2026-09-18 +CPD-12345 SMILE C[N+](C)(C)[C@@H](CCC1N=C(C[C@H]([NH2+][*])C([*])=O)C=[N+]1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C28H43N10O15P2 1 Marvin 26.1 7 2026-09-18 +CPD-12348 SMILE COc1cc(CCCCCCC\C=C/C\C=C/CC=C)c(O)c(OC)c1 C23H34O3 0 Marvin 26.1 7 2026-09-18 +CPD-12348 InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h4,6-7,9-10,18-19,24H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- C23H34O3 0 Marvin 26.1 7 2026-09-18 +CPD-12348 InChIKey XQMKMAVTAIVPEY-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 +CPD-12349 SMILE OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12349 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12349 InChIKey WPAMZTWLKIDIOP-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 +CPD-12350 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]2(OC3=O)[C@@H]2CC[C@H]3C[C@]12CC3=C C20H26O6 0 Marvin 26.1 7 2026-09-18 +CPD-12350 InChI InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 +CPD-12350 InChIKey KWOJOQRTFRJBKX-WRLHIJJLSA-N Marvin 26.1 7 2026-09-18 +CPD-12351 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C1(CO1)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12351 InChI InChI=1S/C19H24O6/c1-16-11(20)4-5-19(25-15(16)23)10-3-2-9-6-17(10,7-18(9)8-24-18)12(13(16)19)14(21)22/h9-13,20H,2-8H2,1H3,(H,21,22)/p-1/t9-,10-,11+,12-,13-,16+,17-,18?,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12351 InChIKey OQDMPMCCAJSZHB-KJIHWFIGSA-M Marvin 26.1 7 2026-09-18 +CPD-12352 SMILE C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O C17H22N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12352 InChI InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C17H22N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12352 InChIKey QQMWUGXCTSAHLX-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +CPD-12353 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C1(CO1)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD-12353 InChI InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12+,13-,14+,17+,18-,19-,20?/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD-12353 InChIKey HURSLIFUDKOZCY-RBRRFQSQSA-L Marvin 26.1 7 2026-09-18 +CPD-12354 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC41CO1)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12354 InChI InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18?,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12354 InChIKey PXYCXLNQKAEBRB-BGZGZKQHSA-M Marvin 26.1 7 2026-09-18 +CPD-12355 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)[C@@](O)(CO)C5 C19H25O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12355 InChI InChI=1S/C19H26O7/c1-16-11(21)4-5-19(26-15(16)24)10-3-2-9-6-17(10,7-18(9,25)8-20)12(13(16)19)14(22)23/h9-13,20-21,25H,2-8H2,1H3,(H,22,23)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19-/m1/s1 C19H25O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12355 InChIKey PXILXJZAZQLESA-GCEKEWBKSA-M Marvin 26.1 7 2026-09-18 +CPD-12356 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12356 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12356 InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 +CPD-12357 SMILE C[NH+]1CC(C)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2 1 Marvin 26.1 7 2026-09-18 +CPD-12357 InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +CPD-12357 InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O Marvin 26.1 7 2026-09-18 +CPD-12358 SMILE C[NH+]1CC(CO)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12358 InChI InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +CPD-12358 InChIKey DAVNRFCJMIONPO-UKRRQHHQSA-O Marvin 26.1 7 2026-09-18 +CPD-12359 SMILE C[NH+]1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12359 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12359 InChIKey RJNCJTROKRDRBW-TZMCWYRMSA-N Marvin 26.1 7 2026-09-18 +CPD-12360 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 +CPD-12360 InChI InChI=1S/C20H30O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(15(22)23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13-,14+,17+,18-,19-,20+/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 +CPD-12360 InChIKey BOUZNRKTKNKATH-UVFHUSQUSA-L Marvin 26.1 7 2026-09-18 +CPD-12362 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(C[C@]4(O)CO)[C@H]([C@H]23)C([O-])=O C19H25O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12362 InChI InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/p-1/t10-,11-,12-,13-,16+,17-,18+,19-/m1/s1 C19H25O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12362 InChIKey OXEMPUBMLFVGQQ-UJOVHDGXSA-M Marvin 26.1 7 2026-09-18 +CPD-12363 SMILE CN1C[C@@H](C=C2[C@H]1CC1=CNc3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12363 InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p-1/t21-,25-,26+,27+,32-,33+/m1/s1 C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12363 InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-M Marvin 26.1 7 2026-09-18 +CPD-12364 SMILE C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12364 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12364 InChIKey ZAGRKAFMISFKIO-LNUXAPHWSA-N Marvin 26.1 7 2026-09-18 +CPD-12365 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-12365 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-12365 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +CPD-12366 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 +CPD-12366 InChI InChI=1S/C10H15N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H7-,11,12,13,14,18,19,20,21,22,23,24,25,26)/q-1/p-3/t2-,4-,5-,8-/m1/s1 C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 +CPD-12366 InChIKey ZTWXHEFTXGJVIO-UMMCILCDSA-K Marvin 26.1 7 2026-09-18 +CPD-12367 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 +CPD-12367 InChI InChI=1S/C10H13N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H5-,11,12,13,14,18,19,20,21,22)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 +CPD-12367 InChIKey YBPYVGOIXYFDHZ-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +CPD-12368 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +CPD-12368 InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30- C40H58 0 Marvin 26.1 7 2026-09-18 +CPD-12368 InChIKey ATCICVFRSJQYDV-NMDVFZMRSA-N Marvin 26.1 7 2026-09-18 +CPD-12371 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +CPD-12371 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H56 0 Marvin 26.1 7 2026-09-18 +CPD-12371 InChIKey OAIJSZIZWZSQBC-HBJBWGLZSA-N Marvin 26.1 7 2026-09-18 +CPD-12373 SMILE O=C1C=C2NC=CC2=CC1=O C8H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12373 InChI InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H C8H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12373 InChIKey IGGVVGHJSQSLFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12374 SMILE [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12374 InChI InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12374 InChIKey FXURFKFOPCZEKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12377 SMILE [OH] HO 0 Marvin 26.1 7 2026-09-18 +CPD-12377 InChI InChI=1S/HO/h1H HO 0 Marvin 26.1 7 2026-09-18 +CPD-12377 InChIKey TUJKJAMUKRIRHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12379 SMILE Oc1c(O)c(C2=C3NC(=CC3=C([*])C(=O)C2=O)C([O-])=O)c2cc([nH]c2c1C(=O)c1cc([nH]c1C([O-])=O)C([O-])=O)C([O-])=O C25H8N3O13 -4 Marvin 26.1 7 2026-09-18 +CPD-12380 SMILE [NH3+]C(Cc1c([*])c(O)c2ncsc2c1[*])C([O-])=O.Cc1nc(cc2c(C3Sc4c([*])c(CC([NH3+])C([O-])=O)c([*])c(O)c4NC3=O)c(O)c3N=C(C([*])Sc3c12)C([O-])=O)C([O-])=O C35H23N6O12S3 -2 Marvin 26.1 7 2026-09-18 +CPD-12381 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12381 InChI InChI=1S/C10H12N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H3-,11,12,13,14,18,19)/q-1/t3-,4+,5+/m0/s1 C10H12N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12381 InChIKey FTQUZDGMDCWBSF-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +CPD-12383 SMILE [O-][N+]([O-])=CCc1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12383 InChI InChI=1S/C8H8NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/q-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12383 InChIKey SZJBTJJIJPNWMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12384 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 +CPD-12384 InChI InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 +CPD-12384 InChIKey DMZSTCRTOPLDAY-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 +CPD-12385 SMILE [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-12385 InChI InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-12385 InChIKey FRNQPMDCZLCKPZ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 +CPD-12386 SMILE [O-][N+]([O-])=CCc1c[nH]c2ccccc12 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12386 InChI InChI=1S/C10H9N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2/q-1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12386 InChIKey NQEXWLFOCGZKAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12387 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 +CPD-12387 InChI InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-3/b25-17-/t13-,15-/m0/s1 C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 +CPD-12387 InChIKey RAKAOQJZHXOSHL-FXOIQJHLSA-K Marvin 26.1 7 2026-09-18 +CPD-12388 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=NCC([O-])=O C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 +CPD-12388 InChI InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/p-1/b19-13-/t11-/m0/s1 C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 +CPD-12388 InChIKey PQEHILHGDWJAOT-UQGHUHRHSA-M Marvin 26.1 7 2026-09-18 +CPD-12389 SMILE CSCCCC=[N+]([O-])[O-] C5H10NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12389 InChI InChI=1S/C5H10NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3/q-1 C5H10NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12389 InChIKey SJUKAEKKQBVJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12390 SMILE CSCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12390 InChI InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/b19-12-/t9-,10-/m0/s1 C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12390 InChIKey MZIFZNVMGWJZJS-CKPZPDRJSA-K Marvin 26.1 7 2026-09-18 +CPD-12391 SMILE CSCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12391 InChI InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/b13-8-/t7-/m0/s1 C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12391 InChIKey CRFBBNBNLWWNBP-LJVSZVHQSA-M Marvin 26.1 7 2026-09-18 +CPD-12392 SMILE CSCCCCC=[N+]([O-])[O-] C6H12NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12392 InChI InChI=1S/C6H12NO2S/c1-10-6-4-2-3-5-7(8)9/h5H,2-4,6H2,1H3/q-1 C6H12NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12392 InChIKey MBAIKTPEDGPEAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12393 SMILE CSCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C16H25N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12393 InChI InChI=1S/C16H28N4O7S2/c1-28-7-3-2-4-13(20-27)29-9-11(15(24)18-8-14(22)23)19-12(21)6-5-10(17)16(25)26/h10-11,27H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/p-3/b20-13-/t10-,11-/m0/s1 C16H25N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12393 InChIKey YQUHLDHXDRTWFY-BUJFJAHTSA-K Marvin 26.1 7 2026-09-18 +CPD-12394 SMILE CSCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C11H20N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12394 InChI InChI=1S/C11H21N3O4S2/c1-19-5-3-2-4-9(14-18)20-7-8(12)11(17)13-6-10(15)16/h8,18H,2-7,12H2,1H3,(H,13,17)(H,15,16)/p-1/b14-9-/t8-/m0/s1 C11H20N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12394 InChIKey FPKWDSJLQYQAEF-DAPVSWSBSA-M Marvin 26.1 7 2026-09-18 +CPD-12395 SMILE CSCCCCCC=[N+]([O-])[O-] C7H14NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12395 InChI InChI=1S/C7H14NO2S/c1-11-7-5-3-2-4-6-8(9)10/h6H,2-5,7H2,1H3/q-1 C7H14NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12395 InChIKey QLWZCKIPVLDZIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12396 SMILE CSCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C17H27N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12396 InChI InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/b21-14-/t11-,12-/m0/s1 C17H27N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12396 InChIKey QUHKCUMRZNSHRI-NOSOHGNZSA-K Marvin 26.1 7 2026-09-18 +CPD-12397 SMILE CSCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C12H22N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12397 InChI InChI=1S/C12H23N3O4S2/c1-20-6-4-2-3-5-10(15-19)21-8-9(13)12(18)14-7-11(16)17/h9,19H,2-8,13H2,1H3,(H,14,18)(H,16,17)/p-1/b15-10-/t9-/m0/s1 C12H22N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12397 InChIKey NNTFOZKQHHVOHU-KOUBLQELSA-M Marvin 26.1 7 2026-09-18 +CPD-12398 SMILE CSCCCCCCC=[N+]([O-])[O-] C8H16NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12398 InChI InChI=1S/C8H16NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3/q-1 C8H16NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12398 InChIKey BVOITGLZWZHCBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12399 SMILE CSCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C18H29N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12399 InChI InChI=1S/C18H32N4O7S2/c1-30-9-5-3-2-4-6-15(22-29)31-11-13(17(26)20-10-16(24)25)21-14(23)8-7-12(19)18(27)28/h12-13,29H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H29N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12399 InChIKey JOFREYGWDGCQDK-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 +CPD-124 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-124 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-124 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12400 SMILE CSCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C13H24N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12400 InChI InChI=1S/C13H25N3O4S2/c1-21-7-5-3-2-4-6-11(16-20)22-9-10(14)13(19)15-8-12(17)18/h10,20H,2-9,14H2,1H3,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H24N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12400 InChIKey OLIVGXOVIZTTSI-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 +CPD-12401 SMILE CSCCCCCCCC=[N+]([O-])[O-] C9H18NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12401 InChI InChI=1S/C9H18NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3/q-1 C9H18NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12401 InChIKey DDRLDHKRMGHCBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12402 SMILE CSCCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C19H31N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12402 InChI InChI=1S/C19H34N4O7S2/c1-31-10-6-4-2-3-5-7-16(23-30)32-12-14(18(27)21-11-17(25)26)22-15(24)9-8-13(20)19(28)29/h13-14,30H,2-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-3/b23-16-/t13-,14-/m0/s1 C19H31N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12402 InChIKey BTIMTMCNIPNGRC-AFLXUTJMSA-K Marvin 26.1 7 2026-09-18 +CPD-12403 SMILE CSCCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C14H26N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12403 InChI InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/p-1/b17-12-/t11-/m0/s1 C14H26N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12403 InChIKey AFUUQIYPOMVOTN-TUCQUAOGSA-M Marvin 26.1 7 2026-09-18 +CPD-12404 SMILE CSCCCCCCCCC=[N+]([O-])[O-] C10H20NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12404 InChI InChI=1S/C10H20NO2S/c1-14-10-8-6-4-2-3-5-7-9-11(12)13/h9H,2-8,10H2,1H3/q-1 C10H20NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-12404 InChIKey FGKUJYZOARTQBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12405 SMILE CSCCCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C20H33N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12405 InChI InChI=1S/C20H36N4O7S2/c1-32-11-7-5-3-2-4-6-8-17(24-31)33-13-15(19(28)22-12-18(26)27)23-16(25)10-9-14(21)20(29)30/h14-15,31H,2-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-3/b24-17-/t14-,15-/m0/s1 C20H33N4O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-12405 InChIKey GPZLPQNMTKAECU-QNPAVUSQSA-K Marvin 26.1 7 2026-09-18 +CPD-12406 SMILE CSCCCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C15H28N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12406 InChI InChI=1S/C15H29N3O4S2/c1-23-9-7-5-3-2-4-6-8-13(18-22)24-11-12(16)15(21)17-10-14(19)20/h12,22H,2-11,16H2,1H3,(H,17,21)(H,19,20)/p-1/b18-13-/t12-/m0/s1 C15H28N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12406 InChIKey XYOACNDOMQSCCR-JYRXDZGKSA-M Marvin 26.1 7 2026-09-18 +CPD-12408 SMILE Oc1cc2cc([nH]c2cc1O)-c1cc2cc(O)c(O)cc2[nH]1 C16H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12408 InChI InChI=1S/C16H12N2O4/c19-13-3-7-1-11(17-9(7)5-15(13)21)12-2-8-4-14(20)16(22)6-10(8)18-12/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12408 InChIKey JOKGEXDXSDUJIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12409 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]ccc12 C16H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12409 InChI InChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12409 InChIKey KXVRIZRVTJPCMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1241 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-1241 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-1241 InChIKey NBSCHQHZLSJFNQ-PHYPRBDBSA-L Marvin 26.1 7 2026-09-18 +CPD-12410 SMILE Oc1cc2cc([nH]c2cc1O)-c1cc2c(-c3cc4cc(O)c(O)cc4[nH]3)c(O)c(O)cc2[nH]1 C24H17N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-12410 InChI InChI=1S/C24H17N3O6/c28-18-3-9-1-15(25-12(9)6-20(18)30)16-5-11-14(27-16)8-22(32)24(33)23(11)17-2-10-4-19(29)21(31)7-13(10)26-17/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-12410 InChIKey LFWNBKANHCZNAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12411 SMILE Oc1cc2[nH]c(cc2c(c1O)-c1c(O)c(O)cc2[nH]c(cc12)C([O-])=O)C([O-])=O C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12411 InChI InChI=1S/C18H12N2O8/c21-11-3-7-5(1-9(19-7)17(25)26)13(15(11)23)14-6-2-10(18(27)28)20-8(6)4-12(22)16(14)24/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12411 InChIKey FXOYAOLSFLTAPO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12412 SMILE Oc1cc2cc([nH]c2c(c1O)-c1c(O)c(O)cc2[nH]c(cc12)C([O-])=O)C([O-])=O C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12412 InChI InChI=1S/C18H12N2O8/c21-10-2-5-1-8(17(25)26)20-14(5)13(16(10)24)12-6-3-9(18(27)28)19-7(6)4-11(22)15(12)23/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-12412 InChIKey MTPMCBLEYQKBMW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12413 SMILE Oc1cc2[nH]c(cc2c(c1O)-c1c(O)c(O)c(-c2c(O)c(O)cc3[nH]c(cc23)C([O-])=O)c2[nH]c(cc12)C([O-])=O)C([O-])=O C27H14N3O12 -3 Marvin 26.1 7 2026-09-18 +CPD-12413 InChI InChI=1S/C27H17N3O12/c31-14-4-9-6(1-11(28-9)25(37)38)16(21(14)33)18-8-3-13(27(41)42)30-20(8)19(24(36)23(18)35)17-7-2-12(26(39)40)29-10(7)5-15(32)22(17)34/h1-5,28-36H,(H,37,38)(H,39,40)(H,41,42)/p-3 C27H14N3O12 -3 Marvin 26.1 7 2026-09-18 +CPD-12413 InChIKey YHAOEFXVWLWZML-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-12414 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2cc[nH]c12 C16H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12414 InChI InChI=1S/C16H12N2O4/c19-11-5-8-3-10(18-9(8)6-12(11)20)14-15-7(1-2-17-15)4-13(21)16(14)22/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-12414 InChIKey ZRACRUXIUBFFQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12415 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]c(cc12)-c1c(O)c(O)cc2cc[nH]c12 C24H17N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-12415 InChI InChI=1S/C24H17N3O6/c28-16-5-10-3-14(26-12(10)7-17(16)29)20-11-6-15(27-13(11)8-19(31)23(20)32)21-22-9(1-2-25-22)4-18(30)24(21)33/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-12415 InChIKey UUZHEFIXDYYLOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12416 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]c(cc12)-c1c(O)c(O)cc2[nH]ccc12 C24H17N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-12416 InChI InChI=1S/C24H17N3O6/c28-17-4-9-3-15(26-12(9)6-18(17)29)22-11-5-16(27-14(11)8-20(31)24(22)33)21-10-1-2-25-13(10)7-19(30)23(21)32/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-12416 InChIKey YMEQFHOQIKHCTD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12417 SMILE COc1cc(\C=C\C(=O)OCCC\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)cc(OC)c1O C21H28NO14S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12417 InChI InChI=1S/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/p-1/b6-5+,22-15-/t14-,18-,19+,20-,21+/m1/s1 C21H28NO14S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12417 InChIKey ZXNGTIMPVQJBQY-LUPOLDEESA-M Marvin 26.1 7 2026-09-18 +CPD-12418 SMILE [NH3+]CCc1cc(O)c(O)c(SCC([NH3+])C([O-])=O)c1 C11H17N2O4S 1 Marvin 26.1 7 2026-09-18 +CPD-12418 InChI InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/p+1 C11H17N2O4S 1 Marvin 26.1 7 2026-09-18 +CPD-12418 InChIKey BZYHBWCVRKSWDB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-1242 SMILE OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-1242 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-1242 InChIKey APIQNBNBIICCON-FKMSRSAHSA-N Marvin 26.1 7 2026-09-18 +CPD-12420 SMILE OC[C@H]1O[C@@H](S\C(CCCCOC(=O)c2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C18H24NO11S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12420 InChI InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/p-1/b19-13-/t12-,14-,15+,16-,18+/m1/s1 C18H24NO11S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12420 InChIKey IEVWTBIZULGLHA-VUPCDYMOSA-M Marvin 26.1 7 2026-09-18 +CPD-12421 SMILE OC[C@H]1O[C@@H](S\C(CC(OC(=O)c2ccccc2)C=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C18H22NO11S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12421 InChI InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/p-1/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1 C18H22NO11S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12421 InChIKey NCAVLZAQUKCVIQ-VRZAYVRFSA-M Marvin 26.1 7 2026-09-18 +CPD-12422 SMILE COc1cc(\C=C\C(=O)OCCCC\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)cc(OC)c1O C22H30NO14S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12422 InChI InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/p-1/b7-6+,23-16-/t15-,19-,20+,21-,22+/m1/s1 C22H30NO14S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12422 InChIKey QLYVNSUTQJZDJB-YFERVVOTSA-M Marvin 26.1 7 2026-09-18 +CPD-12423 SMILE COc1cc(\C=C\C(=O)OC(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)C=C)cc(OC)c1O C22H28NO14S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12423 InChI InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/p-1/b6-5+,23-16-/t12?,15-,19-,20+,21-,22+/m1/s1 C22H28NO14S2 -1 Marvin 26.1 7 2026-09-18 +CPD-12423 InChIKey WJTPNROZULSXGJ-JDEQPLKTSA-M Marvin 26.1 7 2026-09-18 +CPD-12424 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12424 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12424 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12425 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12425 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12425 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12426 SMILE CN(C)c1ccc(\C=C\C=O)cc1 C11H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-12426 InChI InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+ C11H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-12426 InChIKey RUKJCCIJLIMGEP-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +CPD-12427 SMILE [O-]c1nc2c(NC(=[NH2+])N=C2[O-])[nH]1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12427 InChI InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/p-1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12427 InChIKey CLGFIVUFZRGQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12428 SMILE [O-]C1=NC(=[NH2+])NC=C1 C4H5N3O 0 Marvin 26.1 7 2026-09-18 +CPD-12428 InChI InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-18 +CPD-12428 InChIKey XQCZBXHVTFVIFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12429 SMILE CC(CCNC(N)=[NH2+])[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-12429 InChI InChI=1S/C7H16N4O2/c1-4(5(8)6(12)13)2-3-11-7(9)10/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4?,5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-12429 InChIKey VRWSVIUPXSFVFZ-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 +CPD-1243 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-1243 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-1243 InChIKey DLRVVLDZNNYCBX-BTLHAWITSA-N Marvin 26.1 7 2026-09-18 +CPD-12430 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-12430 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-12430 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12435 SMILE O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 +CPD-12435 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 +CPD-12435 InChIKey IGSYEZFZPOZFNC-MMGXBETBSA-L Marvin 26.1 7 2026-09-18 +CPD-12439 SMILE OC1O[C@@H](C(OC2O[C@@H]([C@H](OC3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-18 +CPD-12439 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9?,10+,11-,12-,16?,17?,18?/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-18 +CPD-12439 InChIKey OJSLFVXSYWEYPC-CPXHFYNKSA-K Marvin 26.1 7 2026-09-18 +CPD-1244 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-1244 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-1244 InChIKey ITPHOIFCAFNCLL-ASMJPISFSA-L Marvin 26.1 7 2026-09-18 +CPD-12443 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12443 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12443 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12444 SMILE CC(=C)C1CCC(C(O)C1)C([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12444 InChI InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12444 InChIKey MYINPIFJBYJQKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12445 SMILE CC(=C)C(CCCC([O-])=O)CC([O-])=O C10H14O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12445 InChI InChI=1S/C10H16O4/c1-7(2)8(6-10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14)/p-2 C10H14O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12445 InChIKey OOJAVYUZAPJSNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12447 SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-12447 InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-12447 InChIKey IOUVKUPGCMBWBT-QNDFHXLGSA-N Marvin 26.1 7 2026-09-18 +CPD-12449 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)cc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12449 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12449 InChIKey KGYNXBHEANIYOS-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-12450 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12450 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12450 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-18 +CPD-12451 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12451 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12451 InChIKey BHQCQFFYRZLCQQ-UXWVVXDJSA-M Marvin 26.1 7 2026-09-18 +CPD-12452 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12452 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12452 InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-M Marvin 26.1 7 2026-09-18 +CPD-12454 SMILE COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12454 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,18-,19-,20+,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12454 InChIKey CHQAJZULNPRMEN-ITIYDSSPSA-I Marvin 26.1 7 2026-09-18 +CPD-12455 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C54H90O11P -1 Marvin 26.1 7 2026-09-18 +CPD-12455 InChI InChI=1S/C54H91O11P/c1-39(2)19-12-21-41(5)23-14-25-43(7)27-16-28-44(8)29-17-31-46(10)33-35-62-37-48(38-64-66(60,61)65-54-52(58)50(56)49(55)51(57)53(54)59)63-36-34-47(11)32-18-30-45(9)26-15-24-42(6)22-13-20-40(3)4/h19-20,23-24,27,29-30,33-34,48-59H,12-18,21-22,25-26,28,31-32,35-38H2,1-11H3,(H,60,61)/p-1/b41-23+,42-24+,43-27+,44-29+,45-30+,46-33+,47-34+/t48-,49-,50-,51+,52+,53+,54-/m0/s1 C54H90O11P -1 Marvin 26.1 7 2026-09-18 +CPD-12455 InChIKey DRFUADABOVAILU-OPGLVZKVSA-M Marvin 26.1 7 2026-09-18 +CPD-12456 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C59H98O11P -1 Marvin 26.1 7 2026-09-18 +CPD-12456 InChI InChI=1S/C59H99O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53-64H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H,65,66)/p-1/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-,54-,55-,56+,57+,58+,59-/m0/s1 C59H98O11P -1 Marvin 26.1 7 2026-09-18 +CPD-12456 InChIKey JKMINFBFTJOCQS-DPGYJJBXSA-M Marvin 26.1 7 2026-09-18 +CPD-12457 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +CPD-12457 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +CPD-12457 InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-L Marvin 26.1 7 2026-09-18 +CPD-12459 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12459 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12459 InChIKey NTXGVHCCXVHYCL-GTVVQKTFSA-K Marvin 26.1 7 2026-09-18 +CPD-12460 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12460 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12460 InChIKey WURMRKUXTPWSRM-IKHYFIKWSA-K Marvin 26.1 7 2026-09-18 +CPD-12461 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12461 InChI 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26.1 7 2026-09-18 +CPD-12462 InChIKey BNOGJEJAYILSFT-XNSRJBNMSA-N Marvin 26.1 7 2026-09-18 +CPD-12463 SMILE OC[C@H]1O[C@@](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-18 +CPD-12463 InChI InChI=1S/C30H52O26/c31-1-7-12(35)16(39)20(43)26(50-7)48-5-11-24(54-28-22(45)18(41)14(37)9(3-33)52-28)19(42)23(46)29(53-11)56-30(25(47)15(38)10(4-34)55-30)6-49-27-21(44)17(40)13(36)8(2-32)51-27/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30+/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-18 +CPD-12463 InChIKey ICZWAMMJCYLYCP-GPDDMXDKSA-N Marvin 26.1 7 2026-09-18 +CPD-12464 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +CPD-12468 InChI InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H C12H8N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-12468 InChIKey ODOFDWDUSSFUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12469 SMILE [NH3+]C1(O)C=CC=CC1O C6H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD-12469 InChI InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1 C6H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD-12469 InChIKey PWWIBLJDJCLRSC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-12470 SMILE [*][NH2+][C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H]([NH2+][*])C([*])=O)c12)C([*])=O C14H13N3O4S 2 Marvin 26.1 7 2026-09-18 +CPD-12472 SMILE CCOS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12 C15H16N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-12472 InChI InChI=1S/C13H11N2.C2H6O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-2-6-7(3,4)5/h2-9H,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1 C15H16N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-12472 InChIKey VOGITCHENSZHDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12475 SMILE c1ccc2c(c1)[nH]c1ccccc21 C12H9N 0 Marvin 26.1 7 2026-09-18 +CPD-12475 InChI InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H C12H9N 0 Marvin 26.1 7 2026-09-18 +CPD-12475 InChIKey UJOBWOGCFQCDNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12476 SMILE Nc1ccccc1-c1cccc(O)c1O C12H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12476 InChI InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 C12H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12476 InChIKey WPDDFIBFWKUENN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12479 SMILE CN1c2[nH]cnc2C(=O)N(C)C1=O C7H8N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-12479 InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) C7H8N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-12479 InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12480 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-12480 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-12480 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12481 SMILE Cn1c(O)nc2nc(O)nc(O)c12 C6H6N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-12481 InChI InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C6H6N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-12481 InChIKey YHNNPKUFPWLTOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12482 SMILE CN1c2nc(O)n(C)c2C([O-])=NC1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12482 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12482 InChIKey HMLZLHKHNBLLJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12483 SMILE CN1C([O-])=Nc2nc(O)n(C)c2C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12483 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12483 InChIKey NOFNCLGCUJJPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12484 SMILE CNC([O-])=[NH+]C C3H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12484 InChI InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12484 InChIKey MGJKQDOBUOMPEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12485 SMILE C[NH+]=C([O-])N(C)C1N=C([O-])N(C)C1=O C7H11N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12485 InChI InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)/p-1 C7H11N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12485 InChIKey SUPBSHBVIKDGQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12486 SMILE [NH3+][C@@H](CS(=O)Cc1ccccc1)C([O-])=O C10H13NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-12486 InChI InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1 C10H13NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-12486 InChIKey OBQBHBOGTLPNJM-HJULIUOESA-N Marvin 26.1 7 2026-09-18 +CPD-12487 SMILE O=S(Cc1ccccc1)SCc1ccccc1 C14H14OS2 0 Marvin 26.1 7 2026-09-18 +CPD-12487 InChI InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2 C14H14OS2 0 Marvin 26.1 7 2026-09-18 +CPD-12487 InChIKey VUJONJHZKSZFSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12489 SMILE CN1c2[nH]c([O-])nc2C([O-])=NC1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-12489 InChI InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-12489 InChIKey ODCYDGXXCHTFIR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12490 SMILE O=S=Cc1ccccc1 C7H6OS 0 Marvin 26.1 7 2026-09-18 +CPD-12490 InChI InChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H C7H6OS 0 Marvin 26.1 7 2026-09-18 +CPD-12490 InChIKey GVIKGYDBKSJYAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12491 SMILE OSCc1ccccc1 C7H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-12491 InChI InChI=1S/C7H8OS/c8-9-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-12491 InChIKey PWRKXLBZLTYQGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12492 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C29H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-12492 InChI InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+ C29H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-12492 InChIKey XGCJRRDNIMSYNC-INVBOZNNSA-N Marvin 26.1 7 2026-09-18 +CPD-12493 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12493 InChI InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12493 InChIKey ZHZKWZJLUNXOSN-LOCIZFEWSA-N Marvin 26.1 7 2026-09-18 +CPD-12495 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-12495 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-12495 InChIKey UJGZOSZMMQGHPD-GTYSVAQVSA-N Marvin 26.1 7 2026-09-18 +CPD-12496 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-12496 InChI InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-12496 InChIKey PCLHVGYGQYOJEF-YPODHHRNSA-N Marvin 26.1 7 2026-09-18 +CPD-12497 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 +CPD-12497 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23+,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 +CPD-12497 InChIKey LLFIMDUWAVPJEJ-KKOXEEMUSA-N Marvin 26.1 7 2026-09-18 +CPD-12498 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 +CPD-12498 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 +CPD-12498 InChIKey LLFIMDUWAVPJEJ-ZIXOBUGNSA-N Marvin 26.1 7 2026-09-18 +CPD-125 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-125 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-125 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +CPD-12500 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-12500 InChI InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17?,18?,19?,20?,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-12500 InChIKey GIHKVCBPOTYEGP-WPXWDAEZSA-N Marvin 26.1 7 2026-09-18 +CPD-12501 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-18 +CPD-12501 InChI InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17?,18?,19?,20?,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O7 0 Marvin 26.1 7 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InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/p-2/t1-,2-,3+,4+,6+/m0/s1 C6H8O10S -2 Marvin 26.1 7 2026-09-18 +CPD-12518 InChIKey COJBCAMFZDFGFK-VCSGLWQLSA-L Marvin 26.1 7 2026-09-18 +CPD-12520 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)NP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12520 InChI InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12520 InChIKey COFNIXBQVWFHTR-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 +CPD-12521 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12521 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12521 InChIKey AEMOLEFTQBMNLQ-QIUUJYRFSA-M Marvin 26.1 7 2026-09-18 +CPD-12523 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C18H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12573 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12574 SMILE CC([NH3+])C[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 +CPD-12574 InChI InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 +CPD-12574 InChIKey AOHJOMMDDJHIJH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-12575 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12575 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12575 InChIKey HSCJRCZFDFQWRP-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 +CPD-12576 SMILE [NH3+][C@@H](COC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11NO9 -2 Marvin 26.1 7 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[NH3+]CCOC(=O)CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C17H22N3O12 -3 Marvin 26.1 7 2026-09-18 +CPD-12579 InChI InChI=1S/C17H25N3O12/c18-4-6-32-12(23)8-16(30,14(26)27)7-10(21)19-5-2-9(13(24)25)20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-3 C17H22N3O12 -3 Marvin 26.1 7 2026-09-18 +CPD-12579 InChIKey XDMDJXGKRPSSPK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-12580 SMILE [NH3+]C(CCN=C([O-])CC(O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C17H22N3O12 -3 Marvin 26.1 7 2026-09-18 +CPD-12580 InChI InChI=1S/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-3 C17H22N3O12 -3 Marvin 26.1 7 2026-09-18 +CPD-12580 InChIKey VUKVSABSXJCFCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-12581 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C18H31NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-12581 InChI InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 C18H31NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-12581 InChIKey SYSLNQMKLROGCL-BCYUYYMPSA-N Marvin 26.1 7 2026-09-18 +CPD-12582 SMILE [NH3+]CCCCC(N=C(O)c1cccc(O)c1O)C([O-])=NC(CO)C([O-])=O C16H22N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12582 InChI InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/p-1 C16H22N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12582 InChIKey NNTXFOAPABMVEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12583 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3C([O-])=O)[C@@H]2N=C(C)[O-])O[C@@H]1C([O-])=O C28H40N2O23 -4 Marvin 26.1 7 2026-09-18 +CPD-12583 InChI InChI=1S/C28H44N2O23/c1-5(33)29-9-13(37)11(35)7(3-31)47-26(9)51-20-15(39)17(41)28(53-22(20)24(44)45)50-18-10(30-6(2)34)27(48-8(4-32)12(18)36)52-19-14(38)16(40)25(46)49-21(19)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/p-4/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,25?,26+,27+,28-/m1/s1 C28H40N2O23 -4 Marvin 26.1 7 2026-09-18 +CPD-12583 InChIKey UUIOBSMRTZOIBC-GFDBXWJMSA-J Marvin 26.1 7 2026-09-18 +CPD-12585 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12585 InChI InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12585 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-18 +CPD-12586 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-12586 InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ C16H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-12586 InChIKey NWKXNIPBVLQYAB-VDQVFBMKSA-N Marvin 26.1 7 2026-09-18 +CPD-12587 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-18 +CPD-12587 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-18 +CPD-12587 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-18 +CPD-12588 SMILE CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-12588 InChI InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-12588 InChIKey CIFXLTLZYCPTJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12589 SMILE OC(CC([O-])=O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 +CPD-12589 InChI InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-7/t8-,16+,17-/m1/s1 C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 +CPD-12589 InChIKey VJSIXUQLTJCRCS-DFQXCPINSA-G Marvin 26.1 7 2026-09-18 +CPD-12590 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=NCCN=C([O-])CCC(=O)C([O-])=O)C([O-])=O)C([O-])=O C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 +CPD-12590 InChI InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-5/t8-,16?/m0/s1 C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 +CPD-12590 InChIKey SIAZVTIHOHTZDD-UOCSPZAXSA-I Marvin 26.1 7 2026-09-18 +CPD-12591 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSCC([NH3+])C([O-])=O C23H39NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-12591 InChI InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+ C23H39NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-12591 InChIKey ZVHYBHXYDZELLD-YKBIRWAZSA-N Marvin 26.1 7 2026-09-18 +CPD-12592 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C(C)O)C([O-])=O C20H32NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-12592 InChI InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/p-1/b16-10+,17-12+/t19-/m0/s1 C20H32NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-12592 InChIKey XTURYZYJYQRJDO-BNAHBJSTSA-M Marvin 26.1 7 2026-09-18 +CPD-12594 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C20H33O4P -2 Marvin 26.1 7 2026-09-18 +CPD-12594 InChI InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ C20H33O4P -2 Marvin 26.1 7 2026-09-18 +CPD-12594 InChIKey VHUBNUSXPIJYSG-QIRCYJPOSA-L Marvin 26.1 7 2026-09-18 +CPD-12595 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12595 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12595 InChIKey YLKFQNUGXOLRNI-QDQPNEQZSA-M Marvin 26.1 7 2026-09-18 +CPD-12596 SMILE [C-]#[N+]Cc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-18 +CPD-12596 InChI InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2 C8H7N 0 Marvin 26.1 7 2026-09-18 +CPD-12596 InChIKey RIWNFZUWWRVGEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12598 SMILE CCCCN=C[O-] C5H10NO -1 Marvin 26.1 7 2026-09-18 +CPD-12598 InChI InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)/p-1 C5H10NO -1 Marvin 26.1 7 2026-09-18 +CPD-12598 InChIKey QQGNLKJAIVSNCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12599 SMILE [C-]#[N+]c1ccc2ccccc2c1 C11H7N 0 Marvin 26.1 7 2026-09-18 +CPD-12599 InChI InChI=1S/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H C11H7N 0 Marvin 26.1 7 2026-09-18 +CPD-12599 InChIKey ZZKQDMRCHFQQCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12600 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O4 0 Marvin 26.1 7 2026-09-18 +CPD-12600 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-18 +CPD-12600 InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +CPD-12601 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12601 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12601 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 +CPD-12602 SMILE [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 +CPD-12602 InChI InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 +CPD-12602 InChIKey ZGZSALVJNJADDS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12603 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 +CPD-12603 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 +CPD-12603 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12607 SMILE [NH3+][C@@H](CO)C([O-])=NCC([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12607 InChI InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12607 InChIKey WOUIMBGNEUWXQG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-12608 SMILE [NH3+]C(CCP(O)([O-])=O)C([O-])=O C4H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-12608 InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1 C4H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-12608 InChIKey DDOQBQRIEWHWBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12609 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1=O C15H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-12609 InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-12609 InChIKey JHYXBPPMXZIHKG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +CPD-12610 SMILE O.O.[Mn] MnO2 0 Marvin 26.1 7 2026-09-18 +CPD-12610 InChI InChI=1S/Mn.2H2O/h;2*1H2 MnO2 0 Marvin 26.1 7 2026-09-18 +CPD-12610 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12611 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-12611 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-12611 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-18 +CPD-12612 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O 0 Marvin 26.1 7 2026-09-18 +CPD-12612 InChI InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H58O 0 Marvin 26.1 7 2026-09-18 +CPD-12612 InChIKey OCDSWQXGIQUZCF-AGVJHCIFSA-N Marvin 26.1 7 2026-09-18 +CPD-12613 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-12613 InChI InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-12613 InChIKey CGEVWQFVGBQXOA-WQMGISBJSA-N Marvin 26.1 7 2026-09-18 +CPD-12614 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-12614 InChI InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-12614 InChIKey SSZVJOJPPUPCBF-JARCNSDHSA-N Marvin 26.1 7 2026-09-18 +CPD-12615 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC C42H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-12615 InChI InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-12615 InChIKey VAZQBTJCYODOSV-HZUCFJANSA-N Marvin 26.1 7 2026-09-18 +CPD-12616 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-18 +CPD-12616 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-18 +CPD-12616 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 +CPD-12617 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-12617 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-12617 InChIKey MNKGOUOMGDXWPK-YDDLGYPNSA-N Marvin 26.1 7 2026-09-18 +CPD-12618 SMILE ONc1cccc(Cl)c1O C6H6ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-12618 InChI InChI=1S/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H C6H6ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-12618 InChIKey WVNYAOFZOVIPNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12620 SMILE C\C=C/C=C/C\C=C/CCCCCCCc1cccc(O)c1O C21H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-12620 InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7- C21H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-12620 InChIKey IYROWZYPEIMDDN-XTUOKWOTSA-N Marvin 26.1 7 2026-09-18 +CPD-12621 SMILE OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C18H23NO7 0 Marvin 26.1 7 2026-09-18 +CPD-12621 InChI InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 C18H23NO7 0 Marvin 26.1 7 2026-09-18 +CPD-12621 InChIKey CIJFFKOICMQHCH-LHKMKVQPSA-N Marvin 26.1 7 2026-09-18 +CPD-12622 SMILE CC\C=C\C=C\C=C/CCCCCCCc1c(O)c(O)ccc1C(C)\C=C\C=C\C=C/CCCCCCCc1cccc(O)c1O C42H58O4 0 Marvin 26.1 7 2026-09-18 +CPD-12622 InChI InChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3/b5-4+,7-6+,9-8-,15-12-,21-18+,28-24+ C42H58O4 0 Marvin 26.1 7 2026-09-18 +CPD-12622 InChIKey RIAWVQFBXPMMDD-WDTFGNNBSA-N Marvin 26.1 7 2026-09-18 +CPD-12626 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-12626 InChI InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-12626 InChIKey YBUVIHJIZVAODP-ZDVIUYNHSA-N Marvin 26.1 7 2026-09-18 +CPD-12628 SMILE OC[C@H]1O[C@@H](Oc2ccccc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-12628 InChI InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-12628 InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 +CPD-12629 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-12629 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-12629 InChIKey XNHKMZHWRNMFCU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +CPD-12630 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-12630 InChI InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-12630 InChIKey LVFCLUMIBMHAFL-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +CPD-12632 SMILE C\C=C/C=C/C=C\CCCCCCCCc1cc(cc(O)c1O)C(CCCCCCCc1cccc(O)c1O)\C=C\C=C\C=C/C C42H58O4 0 Marvin 26.1 7 2026-09-18 +CPD-12632 InChI InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+ C42H58O4 0 Marvin 26.1 7 2026-09-18 +CPD-12632 InChIKey RRISDBXWLOLICW-VXLUQKRESA-N Marvin 26.1 7 2026-09-18 +CPD-12634 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 +CPD-12634 InChI InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-3/t13-,15-,16?/m0/s1 C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 +CPD-12634 InChIKey IYKWLNJKMRZQJG-JFXOEICMSA-K Marvin 26.1 7 2026-09-18 +CPD-12635 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 +CPD-12635 InChI InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/p-1/t11-,13?/m0/s1 C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 +CPD-12635 InChIKey KRSCQOPJLNSQDL-AMGKYWFPSA-M Marvin 26.1 7 2026-09-18 +CPD-12636 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O C13H13N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-12636 InChI InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1 C13H13N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-12636 InChIKey XNBDZHNCVGUXMR-NUHJPDEHSA-N Marvin 26.1 7 2026-09-18 +CPD-12642 SMILE [O-]C(=O)CC(=O)C[*] C4H4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12643 SMILE CC(C)(O)c1ccccc1 C9H12O 0 Marvin 26.1 7 2026-09-18 +CPD-12643 InChI InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +CPD-12643 InChIKey BDCFWIDZNLCTMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12644 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CC1OC1CCCCC C42H80NO9P 0 Marvin 26.1 7 2026-09-18 +CPD-12644 InChI InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3/b27-23-/t38-,39?,40?/m1/s1 C42H80NO9P 0 Marvin 26.1 7 2026-09-18 +CPD-12644 InChIKey HZKBHRZARZUXPO-JLBYXMBLSA-N Marvin 26.1 7 2026-09-18 +CPD-12645 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 +CPD-12645 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 +CPD-12645 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 +CPD-12646 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12646 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12646 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 +CPD-12647 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12647 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12647 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 +CPD-12648 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12648 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12648 InChIKey DCYIEPVBULEBTJ-URMZFEJISA-I Marvin 26.1 7 2026-09-18 +CPD-12649 SMILE CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12649 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12649 InChIKey NZYUEBLTGZPFJL-JZLOKNPHSA-I Marvin 26.1 7 2026-09-18 +CPD-12650 SMILE Oc1cc(O)c2OC(CC(=O)c2c1)c1cccc(O)c1O C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12650 InChI InChI=1S/C15H12O6/c16-7-4-9-11(18)6-13(21-15(9)12(19)5-7)8-2-1-3-10(17)14(8)20/h1-5,13,16-17,19-20H,6H2 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12650 InChIKey IPJPEHHOBJDDIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12651 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-12651 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-12651 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-18 +CPD-12652 SMILE CCCCC\C=C/C\C=C/CC#CCCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12652 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12652 InChIKey UECZBRRJYAZMDX-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +CPD-12653 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12653 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12- C18H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12653 InChIKey JIWBIWFOSCKQMA-LTKCOYKYSA-M Marvin 26.1 7 2026-09-18 +CPD-12654 SMILE CC\C=C/C\C=C/C\C=C/CC#CCCCCC([O-])=O C18H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12654 InChI InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12654 InChIKey UXMMIMGEKFYPFK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +CPD-12655 SMILE Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(O)cc1O C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12655 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)11(18)7-14(21)15-12(19)5-10(17)6-13(15)20/h1-6,16-17,19-20H,7H2 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-12655 InChIKey LYBOINSLCFYPDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12656 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c1O C21H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-12656 InChI InChI=1S/C21H22O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)11(25)5-10(24)8-1-3-9(23)4-2-8/h1-4,6,14,17,19-23,26-31H,5,7H2/t14-,17-,19+,20-,21+/m1/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-12656 InChIKey GCEHZSFCBPUADZ-VJXVFPJBSA-N Marvin 26.1 7 2026-09-18 +CPD-12657 SMILE OCC1OC(C(O)C(O)C1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12657 InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2 C21H18O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12657 InChIKey ODBRNZZJSYPIDI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12658 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 +CPD-12658 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m1/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 +CPD-12658 InChIKey CVZKYDYRJQYYDJ-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +CPD-12663 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 -1 Marvin 26.1 7 2026-09-18 +CPD-12663 InChI InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O9 -1 Marvin 26.1 7 2026-09-18 +CPD-12663 InChIKey GEZJVEGHJRPQEX-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 +CPD-12665 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)c(c2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 -1 Marvin 26.1 7 2026-09-18 +CPD-12665 InChI InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O9 -1 Marvin 26.1 7 2026-09-18 +CPD-12665 InChIKey CBTFERBMQQAROP-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 +CPD-12667 SMILE CCCCCCCC\C=C/CCCCCCCC=O C18H34O 0 Marvin 26.1 7 2026-09-18 +CPD-12667 InChI InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9- C18H34O 0 Marvin 26.1 7 2026-09-18 +CPD-12667 InChIKey ZENZJGDPWWLORF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +CPD-12670 SMILE OCC(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12670 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12670 InChIKey YPKWBIWRQWQACN-QCNRFFRDSA-K Marvin 26.1 7 2026-09-18 +CPD-12671 SMILE O[C@H](CCl)[C@@H](O)[C@@H](O)C=O C5H9ClO4 0 Marvin 26.1 7 2026-09-18 +CPD-12671 InChI InChI=1S/C5H9ClO4/c6-1-3(8)5(10)4(9)2-7/h2-5,8-10H,1H2/t3-,4+,5-/m1/s1 C5H9ClO4 0 Marvin 26.1 7 2026-09-18 +CPD-12671 InChIKey KDUJLBVYFZOEJP-MROZADKFSA-N Marvin 26.1 7 2026-09-18 +CPD-12672 SMILE O[C@H]1[C@@H](O)C(=O)OC1CCl C5H7ClO4 0 Marvin 26.1 7 2026-09-18 +CPD-12672 InChI InChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2?,3-,4-/m1/s1 C5H7ClO4 0 Marvin 26.1 7 2026-09-18 +CPD-12672 InChIKey CBQUKTYYJALFIT-FJWSOENFSA-N Marvin 26.1 7 2026-09-18 +CPD-12673 SMILE O[C@H](CCl)[C@@H](O)[C@@H](O)C([O-])=O C5H8ClO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12673 InChI InChI=1S/C5H9ClO5/c6-1-2(7)3(8)4(9)5(10)11/h2-4,7-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C5H8ClO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12673 InChIKey IJQSOCFSKCENOW-BXXZVTAOSA-M Marvin 26.1 7 2026-09-18 +CPD-12674 SMILE C[C@@]12OC(=O)[C@@]1(N=C([O-])[C@@H]2CCCl)[C@@H](O)[C@H]1CCCC=C1 C15H19ClNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12674 InChI InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/p-1/t9-,10+,11+,14+,15+/m1/s1 C15H19ClNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12674 InChIKey NGWSFRIPKNWYAO-SHTIJGAHSA-M Marvin 26.1 7 2026-09-18 +CPD-12675 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CCCl)C([O-])=O C26H35ClN7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-12675 InChI InChI=1S/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t13?,14-,17-,18-,19+,23-/m1/s1 C26H35ClN7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-12675 InChIKey JBXARLINRLQPIS-MIZDRFBCSA-H Marvin 26.1 7 2026-09-18 +CPD-12676 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 +CPD-12676 InChI InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 +CPD-12676 InChIKey IYSNPOMTKFZDHZ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +CPD-12677 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)O[C@@H]1CCl C5H8ClO7P -2 Marvin 26.1 7 2026-09-18 +CPD-12677 InChI InChI=1S/C5H10ClO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H8ClO7P -2 Marvin 26.1 7 2026-09-18 +CPD-12677 InChIKey DGVIESZNPVJDPQ-AIHAYLRMSA-L Marvin 26.1 7 2026-09-18 +CPD-12679 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCl C25H36ClN7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12679 InChI InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H36ClN7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12679 InChIKey CWLUDLDKZXZJCX-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 +CPD-12680 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCl C25H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12680 InChI InChI=1S/C25H39ClN7O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,12-14,18-20,24,36-37H,5-11H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b4-3+/t14-,18-,19-,20+,24-/m1/s1 C25H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12680 InChIKey QYWZQBUYPWTPGB-GLTODZKNSA-I Marvin 26.1 7 2026-09-18 +CPD-12681 SMILE O[C@@H]1CC[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-12681 InChI InChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/p-2/t6-,10-/m0/s1 C10H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-12681 InChIKey MXUSKESWNDDUIC-WKEGUHRASA-L Marvin 26.1 7 2026-09-18 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2026-09-18 +CPD-12685 InChI InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/p-1/t9-,10+,11+,14+,15+/m1/s1 C15H20NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12685 InChIKey SCJZQKFFYIGMCI-SHTIJGAHSA-M Marvin 26.1 7 2026-09-18 +CPD-12686 SMILE C[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C14H18NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12686 InChI InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/p-1/t8-,9+,10-,13-,14-/m0/s1 C14H18NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12686 InChIKey XSAPVTUEGDPTEC-BTXSVYSASA-M Marvin 26.1 7 2026-09-18 +CPD-12689 SMILE CCC[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C16H22NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12689 InChI InChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/p-1/t10-,11+,12+,15+,16+/m1/s1 C16H22NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12689 InChIKey UIVOURYCXDWHCU-BFPXCNAZSA-M Marvin 26.1 7 2026-09-18 +CPD-12690 SMILE CCCCCC[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C19H28NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12690 InChI InChI=1S/C19H29NO4/c1-3-4-5-9-12-14-16(22)20-19(17(23)24-18(14,19)2)15(21)13-10-7-6-8-11-13/h7,10,13-15,21H,3-6,8-9,11-12H2,1-2H3,(H,20,22)/p-1/t13-,14+,15+,18+,19+/m1/s1 C19H28NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12690 InChIKey KAZLTNBVAYOUNF-MUAMBBPCSA-M Marvin 26.1 7 2026-09-18 +CPD-12692 SMILE OC[C@@H](O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 +CPD-12692 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 +CPD-12692 InChIKey YPFUJZAAZJXMIP-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-12693 SMILE OC[C@H](O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 +CPD-12693 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m0/s1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 +CPD-12693 InChIKey YPFUJZAAZJXMIP-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-12694 SMILE OCC(=O)CS([O-])(=O)=O C3H5O5S -1 Marvin 26.1 7 2026-09-18 +CPD-12694 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h4H,1-2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-18 +CPD-12694 InChIKey MZULZEBLIRPPES-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12695 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12695 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-12695 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12696 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12696 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12696 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12699 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-12699 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m0/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-12699 InChIKey VMEHOTODTPXCKT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-12700 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-12700 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-12700 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD-12701 SMILE O[C@H](C#N)c1ccccc1 C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-12701 InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-12701 InChIKey NNICRUQPODTGRU-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +CPD-12702 SMILE O[C@@H](C#N)c1ccccc1 C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-12702 InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-12702 InChIKey NNICRUQPODTGRU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-12703 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)ccc1O C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12703 InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12703 InChIKey JWFTZSFRBMKSNJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-12704 SMILE CC(C)CCCCCCCCCCCC(O)C([NH3+])CS([O-])(=O)=O C17H37NO4S 0 Marvin 26.1 7 2026-09-18 +CPD-12704 InChI InChI=1S/C17H37NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H,20,21,22) C17H37NO4S 0 Marvin 26.1 7 2026-09-18 +CPD-12704 InChIKey XMTQSVIYISYLNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12705 SMILE CC(C)CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12705 InChI InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12705 InChIKey TZHWAJXXUMOTBV-VTINEICCSA-I Marvin 26.1 7 2026-09-18 +CPD-12706 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1CF C5H8FO7P -2 Marvin 26.1 7 2026-09-18 +CPD-12706 InChI InChI=1S/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H8FO7P -2 Marvin 26.1 7 2026-09-18 +CPD-12706 InChIKey LUQFMENCTWEBSQ-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +CPD-12707 SMILE O[C@H](CF)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8FO7P -2 Marvin 26.1 7 2026-09-18 +CPD-12707 InChI InChI=1S/C5H10FO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5,7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 C5H8FO7P -2 Marvin 26.1 7 2026-09-18 +CPD-12707 InChIKey RGVDXIXIXWVTIL-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 +CPD-12708 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-18 +CPD-12708 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-18 +CPD-12708 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12709 SMILE [O-]C(=O)CF C2H2FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12709 InChI InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12709 InChIKey QEWYKACRFQMRMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12710 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-18 +CPD-12710 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-18 +CPD-12710 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +CPD-12711 SMILE Nc1ccc(O)c(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-12711 InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-12711 InChIKey KBOPZPXVLCULAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12712 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]1O C10H14FN6O6S 1 Marvin 26.1 7 2026-09-18 +CPD-12712 InChI InChI=1S/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/p+1/t5-,6+,9-,10-/m1/s1 C10H14FN6O6S 1 Marvin 26.1 7 2026-09-18 +CPD-12712 InChIKey LTBCQBSAWAZBDF-MLTZYSBQSA-O Marvin 26.1 7 2026-09-18 +CPD-12713 SMILE CC(=O)CF C3H5FO 0 Marvin 26.1 7 2026-09-18 +CPD-12713 InChI InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3 C3H5FO 0 Marvin 26.1 7 2026-09-18 +CPD-12713 InChIKey MSWVMWGCNZQPIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12714 SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCCF C18H32FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12714 InChI InChI=1S/C18H33FO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21)/p-1/b2-1- C18H32FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12714 InChIKey XZCKFYWUUUBKNC-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +CPD-12715 SMILE [O-]C(=O)\C=C/C=C/C(=O)C([O-])=O C7H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-12715 InChI InChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2- C7H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-12715 InChIKey WCKGDNDMGBXASH-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 +CPD-12716 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12716 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12716 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-18 +CPD-12719 SMILE [NH3+]CCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C(C(O)C[NH3+])C(N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-18 +CPD-12719 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7?,8?,9-,11?,12?,13-,14+,15+,16-/m1/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-18 +CPD-12719 InChIKey AJUBASUIRHJEOK-CIIIZEHESA-O Marvin 26.1 7 2026-09-18 +CPD-12720 SMILE [NH3+]CCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C2C(N1)C([O-])=NCC2O C31H58N12O10 0 Marvin 26.1 7 2026-09-18 +CPD-12720 InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15?,16?,17?,18?,19-,23?,24?,25-,26+,27+,29-/m1/s1 C31H58N12O10 0 Marvin 26.1 7 2026-09-18 +CPD-12720 InChIKey WUJTXMVGXDQPNN-MCIZGYCYSA-N Marvin 26.1 7 2026-09-18 +CPD-12721 SMILE [NH3+]CCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C(C(O)C[NH3+])C(N1)C([O-])=O C31H61N12O11 1 Marvin 26.1 7 2026-09-18 +CPD-12721 InChI InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+1/t15?,16?,17?,18?,19-,23?,24?,25-,26+,27+,28-/m1/s1 C31H61N12O11 1 Marvin 26.1 7 2026-09-18 +CPD-12721 InChIKey DLWGZGTWTREZQM-RMZZIURSSA-O Marvin 26.1 7 2026-09-18 +CPD-12724 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12724 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12724 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12725 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12725 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12725 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 +CPD-12726 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)c(O)c([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12726 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12726 InChIKey JVXZRQGOGOXCEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12727 SMILE COc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12727 InChI InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12727 InChIKey XLTFNNCXVBYBSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12728 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12728 InChI InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-2/t15-,16-,17+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 +CPD-12728 InChIKey LNOHXHDWGCMVCO-NTKSAMNMSA-L Marvin 26.1 7 2026-09-18 +CPD-12729 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-18 +CPD-12729 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-18 +CPD-12729 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-18 +CPD-12733 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-12733 InChI InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-12733 InChIKey OVVGHDNPYGTYIT-BNXXONSGSA-N Marvin 26.1 7 2026-09-18 +CPD-12734 SMILE COc1c([O-])cc2OC(=CC(=O)c2c1O)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12734 InChI InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12734 InChIKey LKOJGSWUMISDOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12738 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12738 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12738 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-18 +CPD-12739 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12739 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-12739 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-18 +CPD-12740 SMILE [NH3+][C@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12740 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12740 InChIKey VHVGNTVUSQUXPS-SFYZADRCSA-N Marvin 26.1 7 2026-09-18 +CPD-12741 SMILE [NH3+][C@H]([C@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12741 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12741 InChIKey VHVGNTVUSQUXPS-HTQZYQBOSA-N Marvin 26.1 7 2026-09-18 +CPD-12745 SMILE C\C(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12745 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12745 InChIKey ZDGVATANBJCRHY-NUKBDRAPSA-K Marvin 26.1 7 2026-09-18 +CPD-12746 SMILE CC(CCO)CCC1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C C20H38O2 0 Marvin 26.1 7 2026-09-18 +CPD-12746 InChI InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15?,16?,17?,19-,20+/m0/s1 C20H38O2 0 Marvin 26.1 7 2026-09-18 +CPD-12746 InChIKey MCHQEVJMCLOQAZ-YXAMPDCWSA-N Marvin 26.1 7 2026-09-18 +CPD-12748 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)O[C@](C)(CCC21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-12748 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-12748 InChIKey IGGWKHQYMAJOHK-NKBYQBPKSA-N Marvin 26.1 7 2026-09-18 +CPD-12749 SMILE CCCCCCCCC(C)O C10H22O 0 Marvin 26.1 7 2026-09-18 +CPD-12749 InChI InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3 C10H22O 0 Marvin 26.1 7 2026-09-18 +CPD-12749 InChIKey ACUZDYFTRHEKOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12750 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12750 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12750 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-18 +CPD-12751 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)O[C@@](C)(CCC21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-12751 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-12751 InChIKey IGGWKHQYMAJOHK-DBYSVDLZSA-N Marvin 26.1 7 2026-09-18 +CPD-12753 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C(C)O)C([O-])=O C25H40NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-12753 InChI InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/p-1/b20-12+,21-14+,22-16+/t24-/m0/s1 C25H40NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-12753 InChIKey PKFBJSDMCRJYDC-GEZSXCAASA-M Marvin 26.1 7 2026-09-18 +CPD-12754 SMILE [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1 C6H4NO6P -2 Marvin 26.1 7 2026-09-18 +CPD-12754 InChI InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2 C6H4NO6P -2 Marvin 26.1 7 2026-09-18 +CPD-12754 InChIKey XZKIHKMTEMTJQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12755 SMILE O[P]([O-])=O HO3P -1 Marvin 26.1 7 2026-09-18 +CPD-12755 InChI InChI=1S/H2O3P/c1-4(2)3/h(H2,1,2,3)/p-1 HO3P -1 Marvin 26.1 7 2026-09-18 +CPD-12755 InChIKey NJRWNWYFPOFDFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12756 SMILE OP([O-])=O H2O3P -1 Marvin 26.1 7 2026-09-18 +CPD-12756 InChI InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1 H2O3P -1 Marvin 26.1 7 2026-09-18 +CPD-12756 InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12759 SMILE CC1=CC[C@H](CC1)C1=CCCC(C)(C)C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-12759 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-12759 InChIKey BKRLNEMLMVJATK-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 +CPD-12760 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 +CPD-12760 InChI InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H12N5O4 1 Marvin 26.1 7 2026-09-18 +CPD-12766 InChIKey CWNMDMYGRVHXDR-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +CPD-12768 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12768 InChI 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InChI=1S/C73H122O22P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(46-76)91-73)92-72-68(83)70(63(78)60(45-75)90-72)93-71-66(81)64(79)62(77)59(44-74)89-71/h13,25,27,29,31,33,35,37,39,41,43,59-83H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12769 InChIKey UKXCGEAWKVTCEG-NEKAKINZSA-L Marvin 26.1 7 2026-09-18 +CPD-12771 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12771 InChI InChI=1S/C79H130O28P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(46-82)101-78)102-77-70(91)72(63(84)60(45-81)99-77)103-79-74(65(86)62(83)59(44-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h13,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12771 InChIKey GVXHLXASJYGJHN-PKNWGLGESA-K Marvin 26.1 7 2026-09-18 +CPD-12772 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12772 InChI InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12772 InChIKey KLZCREFEFYCDEX-BNSVXKHESA-K Marvin 26.1 7 2026-09-18 +CPD-12773 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12773 InChI InChI=1S/C61H102O12P2/c1-13-46(2)24-14-25-47(3)26-15-27-48(4)28-16-29-49(5)30-17-31-50(6)32-18-33-51(7)34-19-35-52(8)36-20-37-53(9)38-21-39-54(10)40-22-41-55(11)42-23-43-56(12)45-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(44-62)71-61/h13,25,27,29,31,33,35,37,39,41,43,57-65H,14-24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b46-13-,47-25-,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12773 InChIKey YNTXUOTYVPQLEH-XLRJZGPESA-L Marvin 26.1 7 2026-09-18 +CPD-12774 SMILE Nc1c(Cl)cccc1-c1cc[nH]c1 C10H9ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-12774 InChI InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 C10H9ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-12774 InChIKey VLWKKIHFPGKVHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12775 SMILE Nc1c(Cl)cccc1-c1c[nH]cc1Cl C10H8Cl2N2 0 Marvin 26.1 7 2026-09-18 +CPD-12775 InChI InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2 C10H8Cl2N2 0 Marvin 26.1 7 2026-09-18 +CPD-12775 InChIKey RWAXAHFFXZKMPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12776 SMILE [O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12776 InChI InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12776 InChIKey QJBZDBLBQWFTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12777 SMILE CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12777 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12777 InChIKey HIVSMYZAMUNFKZ-PDQACDDGSA-I Marvin 26.1 7 2026-09-18 +CPD-12779 SMILE CCCCCCC[C@@H](O)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12779 InChI InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12779 InChIKey FYSSBMZUBSBFJL-SECBINFHSA-M Marvin 26.1 7 2026-09-18 +CPD-12780 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C115H184O59P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12780 InChI InChI=1S/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 C115H184O59P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12780 InChIKey XLCWVZZEIFORCS-UYKHHSJGSA-J Marvin 26.1 7 2026-09-18 +CPD-12781 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C87H139O34P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12781 InChI InChI=1S/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/p-3/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/m1/s1 C87H139O34P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12781 InChIKey BBTPYXSUGHNSLQ-JNXKOXNNSA-K Marvin 26.1 7 2026-09-18 +CPD-12782 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C89H141O35P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12782 InChI InChI=1S/C89H144O35P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/p-3/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/m1/s1 C89H141O35P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12782 InChIKey WXHLSPDGJCEEES-FXCCJKEVSA-K Marvin 26.1 7 2026-09-18 +CPD-12783 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C90H140O36P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12783 InChI InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 C90H140O36P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12783 InChIKey BHLBWEATDCEZKJ-TXKHAFJHSA-J Marvin 26.1 7 2026-09-18 +CPD-12784 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12784 InChI InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12784 InChIKey KLZCREFEFYCDEX-WNEDXFQQSA-K Marvin 26.1 7 2026-09-18 +CPD-12785 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C91H147O38P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12785 InChI InChI=1S/C91H150O38P2/c1-13-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)48-117-130(112,113)129-131(114,115)128-90-78(108)73(103)80(64(47-95)121-90)123-89-79(109)81(69(99)63(46-94)119-89)124-91-83(72(102)67(97)62(45-93)120-91)126-88-77(107)74(104)82(84(127-88)85(110)111)125-87-76(106)71(101)68(98)65(122-87)49-116-86-75(105)70(100)66(96)61(44-92)118-86/h13,25,27,29,31,33,35,37,39,41,43,61-84,86-109H,14-24,26,28,30,32,34,36,38,40,42,44-49H2,1-12H3,(H,110,111)(H,112,113)(H,114,115)/p-3/b50-13-,51-25-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39+,59-41+,60-43+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-,87-,88-,89+,90-,91-/m1/s1 C91H147O38P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12785 InChIKey VXAMHCGLLLDONZ-QYKKZAPKSA-K Marvin 26.1 7 2026-09-18 +CPD-12786 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C97H157O42P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12786 InChI InChI=1S/C97H160O42P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-126-140(120,121)139-141(122,123)138-96-83(116)77(110)85(65(47-100)130-96)133-95-84(117)86(72(105)64(46-99)128-95)134-97-88(76(109)69(102)63(45-98)129-97)136-94-82(115)78(111)87(89(137-94)90(118)119)135-93-81(114)75(108)71(104)67(132-93)50-125-92-80(113)74(107)70(103)66(131-92)49-124-91-79(112)73(106)68(101)62(13)127-91/h14,26,28,30,32,34,36,38,40,42,44,62-89,91-117H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,118,119)(H,120,121)(H,122,123)/p-3/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,91+,92+,93+,94+,95-,96+,97+/m0/s1 C97H157O42P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12786 InChIKey ZYAVUDWTGZDSHW-XYKKTBAXSA-K Marvin 26.1 7 2026-09-18 +CPD-12787 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C99H159O43P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12787 InChI InChI=1S/C99H162O43P2/c1-15-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)48-129-143(122,123)142-144(124,125)141-98-85(118)79(112)87(66(47-101)132-98)136-97-86(119)88(74(107)65(46-100)131-97)137-99-90(78(111)73(106)67(135-99)49-126-64(14)102)139-96-84(117)80(113)89(91(140-96)92(120)121)138-95-83(116)77(110)72(105)69(134-95)51-128-94-82(115)76(109)71(104)68(133-94)50-127-93-81(114)75(108)70(103)63(13)130-93/h15,27,29,31,33,35,37,39,41,43,45,63,65-91,93-101,103-119H,16-26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,120,121)(H,122,123)(H,124,125)/p-3/b52-15-,53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41+,61-43+,62-45+/t63-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,93+,94+,95+,96+,97-,98+,99+/m0/s1 C99H159O43P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12787 InChIKey NLXOUANNXGTQKI-QXPRXVCNSA-K Marvin 26.1 7 2026-09-18 +CPD-12788 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C101H161O44P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12788 InChI InChI=1S/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/p-3/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 C101H161O44P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12788 InChIKey OTFBINXSWLCQRM-APXDDPKCSA-K Marvin 26.1 7 2026-09-18 +CPD-12789 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-12789 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-12789 InChIKey QIGJYVCQYDKYDW-VXSGSMIHSA-N Marvin 26.1 7 2026-09-18 +CPD-12790 SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-18 +CPD-12790 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15?,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-18 +CPD-12790 InChIKey VKSIIEJIUCAGDU-ASRZPUDGSA-M Marvin 26.1 7 2026-09-18 +CPD-12792 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +CPD-12792 InChI InChI=1S/C29H23ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H4-,33,34,35,36,37,40,41,42,43,44,45,46,47,48)/q-1/p-3 C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +CPD-12792 InChIKey HGCKUBCDMMZCEL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-12794 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +CPD-12794 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 +CPD-12794 InChIKey HBMHMFJOSVCMFQ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-12795 SMILE Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)cc1S([O-])(=O)=O C22H16N2O11S3 -2 Marvin 26.1 7 2026-09-18 +CPD-12795 InChI InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34)/p-2 C22H16N2O11S3 -2 Marvin 26.1 7 2026-09-18 +CPD-12795 InChIKey MCBQTZHBHPEKHM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12796 SMILE CCN1\C(Sc2cc(ccc12)S([O-])(=O)=O)=N/N=C1\Sc2cc(ccc2N1CC)S([O-])(=O)=O C18H16N4O6S4 -2 Marvin 26.1 7 2026-09-18 +CPD-12796 InChI InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/p-2/b19-17-,20-18+ C18H16N4O6S4 -2 Marvin 26.1 7 2026-09-18 +CPD-12796 InChIKey ZTOJFFHGPLIVKC-YAFCTCPESA-L Marvin 26.1 7 2026-09-18 +CPD-12797 SMILE COc1cccc(OC)c1O C8H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-12797 InChI InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 C8H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-12797 InChIKey KLIDCXVFHGNTTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12798 SMILE COc1ccc(CO)cc1OC C9H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-12798 InChI InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 C9H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-12798 InChIKey OEGPRYNGFWGMMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12799 SMILE OCl ClHO 0 Marvin 26.1 7 2026-09-18 +CPD-12799 InChI InChI=1S/ClHO/c1-2/h2H ClHO 0 Marvin 26.1 7 2026-09-18 +CPD-12799 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12800 SMILE OCl ClHO 0 Marvin 26.1 7 2026-09-18 +CPD-12800 InChI InChI=1S/ClHO/c1-2/h2H ClHO 0 Marvin 26.1 7 2026-09-18 +CPD-12800 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12803 SMILE COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O C36H56O12 0 Marvin 26.1 7 2026-09-18 +CPD-12803 InChI InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1 C36H56O12 0 Marvin 26.1 7 2026-09-18 +CPD-12803 InChIKey KXTYBXCEQOANSX-WYKQKOHHSA-N Marvin 26.1 7 2026-09-18 +CPD-12804 SMILE COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)C(C)C C32H52O9 0 Marvin 26.1 7 2026-09-18 +CPD-12804 InChI InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1 C32H52O9 0 Marvin 26.1 7 2026-09-18 +CPD-12804 InChIKey FEQSXXYJWMCXJX-FMYGVZKHSA-N Marvin 26.1 7 2026-09-18 +CPD-12805 SMILE CC(C)C1=C2CC[C@H](C)[C@@H]3CCC(C)=C3C[C@@]2(C)CC1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-12805 InChI InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-12805 InChIKey PZSFDLBSQBBRAM-GZRFBZBPSA-N Marvin 26.1 7 2026-09-18 +CPD-12806 SMILE CCOP(=S)(OCC)SCSC(C)(C)C C9H21O2PS3 0 Marvin 26.1 7 2026-09-18 +CPD-12806 InChI InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 C9H21O2PS3 0 Marvin 26.1 7 2026-09-18 +CPD-12806 InChIKey XLNZEKHULJKQBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12808 SMILE CCCCCCCCCCCC(O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12808 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12808 InChIKey ATRNZOYKSNPPBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12809 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5nc(cc6c(C=C)c(C)c(cc1n2)n6[Fe](SC[C@H](NC([*])=O)C(=O)N[*])n34)c(C)c5C=C C38H35FeN6O6S -2 Marvin 26.1 7 2026-09-18 +CPD-1281 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 +CPD-1281 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 +CPD-1281 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-18 +CPD-12810 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-12810 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-12810 InChIKey FBPFZTCFMRRESA-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 +CPD-12811 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-12811 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-12811 InChIKey FBPFZTCFMRRESA-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 +CPD-12812 SMILE Cc1cc(cc(C)c1N)-c1cc(C)c(N)c(C)c1 C16H20N2 0 Marvin 26.1 7 2026-09-18 +CPD-12812 InChI InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3 C16H20N2 0 Marvin 26.1 7 2026-09-18 +CPD-12812 InChIKey UAIUNKRWKOVEES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12814 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCCCC C48H86N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12814 InChI InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/t40-,41-,45-,46-,47-/m1/s1 C48H86N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12814 InChIKey PDCWLWQTNQCGRI-IGIWICMZSA-K Marvin 26.1 7 2026-09-18 +CPD-12815 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCC C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12815 InChI InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/t36-,37-,41-,42-,43-/m1/s1 C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12815 InChIKey ITYHVANGBZMQML-BQUKFSKHSA-K Marvin 26.1 7 2026-09-18 +CPD-12816 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C42H81NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-12816 InChI InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/t38-,39+/m1/s1 C42H81NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-12816 InChIKey TZCPCKNHXULUIY-RGULYWFUSA-M Marvin 26.1 7 2026-09-18 +CPD-12817 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCC C38H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-12817 InChI InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1 C38H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-12817 InChIKey KLFKZIQAIPDJCW-GPOMZPHUSA-M Marvin 26.1 7 2026-09-18 +CPD-12818 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC C41H82NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-12818 InChI InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 C41H82NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-12818 InChIKey LVNGJLRDBYCPGB-LDLOPFEMSA-N Marvin 26.1 7 2026-09-18 +CPD-12819 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C37H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-12819 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 C37H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-12819 InChIKey SLKDGVPOSSLUAI-PGUFJCEWSA-N Marvin 26.1 7 2026-09-18 +CPD-1282 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 +CPD-1282 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 +CPD-1282 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-18 +CPD-12820 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C42H81O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12820 InChI InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/t39-,40+/m0/s1 C42H81O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12820 InChIKey UZNYMWWMHBZMLI-IOLBBIBUSA-K Marvin 26.1 7 2026-09-18 +CPD-12821 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C38H73O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12821 InChI InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/t35-,36+/m0/s1 C38H73O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12821 InChIKey ONJBJMDJKLHMEK-MPQUPPDSSA-K Marvin 26.1 7 2026-09-18 +CPD-12822 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC C42H82O10P -1 Marvin 26.1 7 2026-09-18 +CPD-12822 InChI InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/p-1/t39-,40+/m0/s1 C42H82O10P -1 Marvin 26.1 7 2026-09-18 +CPD-12822 InChIKey FVJZSBGHRPJMMA-IOLBBIBUSA-M Marvin 26.1 7 2026-09-18 +CPD-12824 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C73H140O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12824 InChI InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/t68-,69-/m1/s1 C73H140O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12824 InChIKey GRTNLBQYBYZCCM-ULKDXPJMSA-L Marvin 26.1 7 2026-09-18 +CPD-12825 SMILE OC[C@@H](O)[C@H](O)CO C4H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-12825 InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 C4H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-12825 InChIKey UNXHWFMMPAWVPI-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +CPD-12826 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc12 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12826 InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12826 InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +CPD-12829 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 +CPD-12829 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 +CPD-12829 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +CPD-1283 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C93H173N2O21P -4 Marvin 26.1 7 2026-09-18 +CPD-1283 InChI InChI=1S/C93H177N2O21P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-83(102)111-78(64-56-48-40-31-26-28-35-43-51-59-73(5)6)69-82(101)95-86-90(114-84(103)67-76(98)63-55-47-39-33-36-44-52-60-74(7)8)88(105)79(70-96)112-92(86)110-71-80-89(106)91(115-85(104)68-77(99)62-54-46-38-29-23-20-18-16-14-12-10-2)87(93(113-80)116-117(107,108)109)94-81(100)66-75(97)61-53-45-37-30-25-27-34-42-50-58-72(3)4/h72-80,86-93,96-99,105-106H,9-71H2,1-8H3,(H,94,100)(H,95,101)(H2,107,108,109)/p-4/t75-,76-,77-,78-,79-,80-,86-,87-,88-,89-,90-,91-,92-,93-/m1/s1 C93H173N2O21P -4 Marvin 26.1 7 2026-09-18 +CPD-1283 InChIKey MXVLGIFGGBMKJR-BNZJNQGHSA-J Marvin 26.1 7 2026-09-18 +CPD-12830 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c2ccccc2c1O C30H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-12830 InChI InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C30H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-12830 InChIKey AEFNZGGBWOQYID-KQPZCCJBSA-N Marvin 26.1 7 2026-09-18 +CPD-12831 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C31H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12831 InChI InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12831 InChIKey BUFJIHPUGZHTHL-NKFFZRIASA-N Marvin 26.1 7 2026-09-18 +CPD-12835 SMILE Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD-12835 InChI InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 C13H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD-12835 InChIKey GTQKOJVFDJDUGN-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +CPD-12836 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 +CPD-12836 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 +CPD-12836 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12837 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 +CPD-12837 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 +CPD-12837 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12838 SMILE CCCCCCCC1=C(O)C(=O)c2ccccc2[NH2+]1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +CPD-12838 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 +CPD-12838 InChIKey CEIUIHOQDSVZJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-12839 SMILE CCCCCCCC1=C(O)C(O)c2ccccc2N1 C16H23NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12839 InChI InChI=1S/C16H23NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,15,17-19H,2-6,11H2,1H3 C16H23NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12839 InChIKey SLKICHKRVPGLCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12840 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12840 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12840 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12841 SMILE OC1Nc2ccccc2C(O)=C1 C9H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12841 InChI InChI=1S/C9H9NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5,9-12H C9H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-12841 InChIKey RJINPVKBEQSXIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12842 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12842 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-12842 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12843 SMILE [O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H18FN3O3 0 Marvin 26.1 7 2026-09-18 +CPD-12843 InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) C17H18FN3O3 0 Marvin 26.1 7 2026-09-18 +CPD-12843 InChIKey MYSWGUAQZAJSOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12845 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 +CPD-12845 InChI InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 +CPD-12845 InChIKey YNAFMBLTFSPCAE-RVJKEIMSSA-O Marvin 26.1 7 2026-09-18 +CPD-12846 SMILE CC\C=C/CCOC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-12846 InChI InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- C8H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-12846 InChIKey NPFVOOAXDOBMCE-PLNGDYQASA-N Marvin 26.1 7 2026-09-18 +CPD-12847 SMILE CN1C2=CC=CC(=O)C2=Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12847 InChI InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 C13H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12847 InChIKey YNCMLFHHXWETLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12848 SMILE CN1c2ccccc2Nc2c(O)cccc12 C13H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12848 InChI InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 C13H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-12848 InChIKey ZWVBCRHOFNVAHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12849 SMILE O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-12849 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-12849 InChIKey QWLUKZXOQAQUFQ-DXLKSGPOSA-K Marvin 26.1 7 2026-09-18 +CPD-12850 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-12850 InChI InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-12850 InChIKey XZEUYTKSAYNYPK-WXPWFURYSA-N Marvin 26.1 7 2026-09-18 +CPD-12852 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-12852 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-12852 InChIKey KLZWTHGLLDRKHD-PMIIOQGLSA-N Marvin 26.1 7 2026-09-18 +CPD-12853 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 +CPD-12853 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +CPD-12853 InChIKey QJVMEAZHJKXWJD-HESBYNJASA-N Marvin 26.1 7 2026-09-18 +CPD-12855 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12855 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12855 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-18 +CPD-12856 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12856 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12856 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-18 +CPD-12857 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O14P -1 Marvin 26.1 7 2026-09-18 +CPD-12857 InChI InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- C12H22O14P -1 Marvin 26.1 7 2026-09-18 +CPD-12857 InChIKey FIIUDBCIQWHEHT-VOEMVRBLSA-M Marvin 26.1 7 2026-09-18 +CPD-12860 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12860 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12860 InChIKey MUPKQZRBZSOULX-SPONXPENSA-N Marvin 26.1 7 2026-09-18 +CPD-12865 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C31H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-12865 InChI InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-12865 InChIKey FQXKPPBUTHZNET-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 +CPD-12866 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C31H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12866 InChI InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12866 InChIKey FAQRUJCAUFLERP-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 +CPD-12867 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12867 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12867 InChIKey RLRGKMMFFVWPHT-NUYPAGBLSA-M Marvin 26.1 7 2026-09-18 +CPD-12868 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C30H48O 0 Marvin 26.1 7 2026-09-18 +CPD-12868 InChI InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 C30H48O 0 Marvin 26.1 7 2026-09-18 +CPD-12868 InChIKey NFRXSIOHGADFRG-MEMZBLDGSA-N Marvin 26.1 7 2026-09-18 +CPD-12869 SMILE C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O C14H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12869 InChI InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3 C14H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-12869 InChIKey WBQUROCKWAJPFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12871 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-12871 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-12871 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 +CPD-12872 SMILE [O-]C(=O)c1cccc2nc3c(cccc3nc12)C([O-])=O C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12872 InChI InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12872 InChIKey MJALVONLCNWZHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12873 SMILE c1ccc2nc3ccccc3nc2c1 C12H8N2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +CPD-12877 InChIKey QMVPMAAFGQKVCJ-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-12879 SMILE CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-12879 InChI InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-12879 InChIKey COGPRPSWSKLKTF-GBJTYRQASA-N Marvin 26.1 7 2026-09-18 +CPD-12880 SMILE CC(C)[C@H]1CC[C@H](C)C2=CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-12880 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-12880 InChIKey JUQGWBAOQUBVFP-GZBFAFLISA-N Marvin 26.1 7 2026-09-18 +CPD-12881 SMILE CC(C)[C@H]1CCC(=C)[C@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-12881 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 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InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12896 InChIKey VDDADDVBKMQECN-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 +CPD-12897 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12897 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12897 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-12898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=O C18H30O 0 Marvin 26.1 7 2026-09-18 +CPD-12898 InChI InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ C18H30O 0 Marvin 26.1 7 2026-09-18 +CPD-12898 InChIKey LTUMRKDLVGQMJU-IUBLYSDUSA-N Marvin 26.1 7 2026-09-18 +CPD-12901 SMILE CC(C)=CCC\C(C)=C\CCC(C)=O C13H22O 0 Marvin 26.1 7 2026-09-18 +CPD-12901 InChI InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ C13H22O 0 Marvin 26.1 7 2026-09-18 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CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C102H183N2O32P2 -7 Marvin 26.1 7 2026-09-18 +CPD-12903 InChI InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 C102H183N2O32P2 -7 Marvin 26.1 7 2026-09-18 +CPD-12903 InChIKey AZXYYZACAOTCLK-KZEXERDDSA-G Marvin 26.1 7 2026-09-18 +CPD-12904 SMILE CC(C)=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12904 InChI InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b7-5+/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12904 InChIKey IFMYVRQEHQTINS-MEOYLLPMSA-I Marvin 26.1 7 2026-09-18 +CPD-12905 SMILE CC(C)=CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12905 InChI InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12905 InChIKey OLZYNLSKRKFUJC-FPVIQYCMSA-I Marvin 26.1 7 2026-09-18 +CPD-12906 SMILE CC(C)=CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12906 InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-12906 InChIKey ZFKZVSUJTDSJEY-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +CPD-12907 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12907 InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12907 InChIKey QFGCPIMZVWPNNF-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 +CPD-12908 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-12908 InChI InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-12908 InChIKey RFKHEEQSEZBUAP-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 +CPD-12909 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12909 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12909 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M Marvin 26.1 7 2026-09-18 +CPD-12910 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 +CPD-12910 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +CPD-12910 InChIKey XFPWUGLDJACLNZ-GZTYTQPTSA-N Marvin 26.1 7 2026-09-18 +CPD-12911 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12911 InChI InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12911 InChIKey NUAGPLGAOGOSCQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 +CPD-12912 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12912 InChI InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12912 InChIKey YTPAERFJSRKUSQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 +CPD-12914 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O)C(C)C C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12914 InChI InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12914 InChIKey PLFNGFVQAIAQFS-HHZIVNGQSA-M Marvin 26.1 7 2026-09-18 +CPD-12915 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12915 InChI InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12915 InChIKey XHRPJMCAEXVFFM-KADTVRCUSA-N Marvin 26.1 7 2026-09-18 +CPD-12916 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12916 InChI InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30?/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-12916 InChIKey UTTLWQMTEWKFNX-XWLPYIGKSA-N Marvin 26.1 7 2026-09-18 +CPD-12917 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-12917 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,19,21-26,29-30H,6,8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-12917 InChIKey FTXKHJXUVPWVQB-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 +CPD-12918 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12918 InChI InChI=1S/C30H48O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,19,21-25,32H,7,9-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30?/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-12918 InChIKey HPCOTHKWIJPKNI-XWLPYIGKSA-N Marvin 26.1 7 2026-09-18 +CPD-12919 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12919 InChI InChI=1S/C30H48O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)/p-1/t20-,21-,22+,23+,24+,26-,27+,28+,29?,30?/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12919 InChIKey GHMALMMXVUBOFV-HILGRQLYSA-M Marvin 26.1 7 2026-09-18 +CPD-12920 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CCC44CC34CC[C@]12C C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12920 InChI InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-23,25H,7,9-18H2,1-6H3/t20-,21+,22-,23+,25+,26-,27+,28?,29?/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12920 InChIKey DNRVHCHSZDHKIM-UKSYTCCDSA-N Marvin 26.1 7 2026-09-18 +CPD-12923 SMILE O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12923 InChI InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12923 InChIKey TWNIBLMWSKIRAT-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +CPD-12924 SMILE O[C@H]1C2OC2[C@H](O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12924 InChI InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5?,6?/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-12924 InChIKey ZHMWOVGZCINIHW-SPHYCDKFSA-N Marvin 26.1 7 2026-09-18 +CPD-12925 SMILE OC1=CNC(=O)C(=O)[N-]1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12925 InChI InChI=1S/C4H4N2O3/c7-2-1-5-3(8)4(9)6-2/h1H,(H3,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12925 InChIKey CYYHJYKSHDLDAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12927 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-12927 InChI InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,17,19,21-26,30H,6,8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-12927 InChIKey KOEJZCDRYVVSCX-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 +CPD-12928 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12928 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,9,18,20-25,29H,6,8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12928 InChIKey BWHPOOZLIGPHHL-QPCSTCLVSA-M Marvin 26.1 7 2026-09-18 +CPD-12929 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-18 +CPD-12929 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-20,23-25H,6,8-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 +CPD-12929 InChIKey LHHHZZHKUVLCJI-IINKENNYSA-N Marvin 26.1 7 2026-09-18 +CPD-12930 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12930 InChI InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C35H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12930 InChIKey UGJYMKZYSUMAKJ-ZGMBEONKSA-M Marvin 26.1 7 2026-09-18 +CPD-12932 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-18 +CPD-12932 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-18 +CPD-12932 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-18 +CPD-12934 SMILE CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-18 +CPD-12934 InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-18 +CPD-12934 InChIKey BSBSCJRAEMDCHC-FTERDKBNSA-N Marvin 26.1 7 2026-09-18 +CPD-12935 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12935 InChI InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C35H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12935 InChIKey FTQSFEZUHZHOAT-BRZOAGJPSA-N Marvin 26.1 7 2026-09-18 +CPD-12936 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C35H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12936 InChI InChI=1S/C35H46O/c1-29(2)16-11-19-32(5)22-14-25-33(6)23-12-20-30(3)17-9-10-18-31(4)21-13-24-34(7)26-15-27-35(8)28-36/h9-10,12-18,20-28H,11,19H2,1-8H3/b10-9+,20-12+,21-13+,25-14+,26-15+,30-17+,31-18+,32-22+,33-23+,34-24+,35-27+ C35H46O 0 Marvin 26.1 7 2026-09-18 +CPD-12936 InChIKey QPKNTQUMMSIKLQ-YMWARTTESA-N Marvin 26.1 7 2026-09-18 +CPD-12937 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C35H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12937 InChI InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/p-1/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+ C35H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-12937 InChIKey AWXQRWPOQLJGPZ-MTXADBHRSA-M Marvin 26.1 7 2026-09-18 +CPD-12938 SMILE CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-18 +CPD-12938 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-18 +CPD-12938 InChIKey AVMSKCRHMKXYOO-JNVIWZAMSA-N Marvin 26.1 7 2026-09-18 +CPD-12940 SMILE CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O C19H16O6 0 Marvin 26.1 7 2026-09-18 +CPD-12940 InChI InChI=1S/C19H16O6/c1-9-7-13(21)19(25)15-11(5-6-18(19,24)8-9)16(22)14-10(17(15)23)3-2-4-12(14)20/h2-4,7,20,24-25H,5-6,8H2,1H3/t18-,19-/m0/s1 C19H16O6 0 Marvin 26.1 7 2026-09-18 +CPD-12940 InChIKey KLNNAJPQYUHCLI-OALUTQOASA-N Marvin 26.1 7 2026-09-18 +CPD-12941 SMILE CC1=CC(=O)[C@]2(O)C3=C([C@H](O)C[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O C19H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-12941 InChI InChI=1S/C19H16O7/c1-8-5-12(22)19(26)15-14(11(21)7-18(19,25)6-8)17(24)13-9(16(15)23)3-2-4-10(13)20/h2-5,11,20-21,25-26H,6-7H2,1H3/t11-,18-,19+/m1/s1 C19H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-12941 InChIKey XKRMMVFULPCHPV-ZBJVWZGCSA-N Marvin 26.1 7 2026-09-18 +CPD-12942 SMILE CC1=C([O-])C(=O)c2c(cc([O-])c3C(=O)c4c([O-])cccc4C(=O)c23)C1=O C19H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-12942 InChI InChI=1S/C19H10O7/c1-6-15(22)8-5-10(21)13-14(12(8)19(26)16(6)23)17(24)7-3-2-4-9(20)11(7)18(13)25/h2-5,20-21,23H,1H3/p-3 C19H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-12942 InChIKey LRVJUCBWMNTDLP-UHFFFAOYSA-K Marvin 26.1 7 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NUNHABHZPAHWOU-DXBBTUNJSA-O Marvin 26.1 7 2026-09-18 +CPD-12946 SMILE Cc1cc(O)c2C3=C([C@H](O)Cc2c1)C(=O)c1c(O[*])cccc1C3=O C19H13O5 0 Marvin 26.1 7 2026-09-18 +CPD-12947 SMILE C[C@]1(O)CC(=O)[C@]2(O[*])C3=C(C=C[C@]2(O)C1)C(=O)c1c(O)c([*])ccc1C3=O C19H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-12948 SMILE COc1cccc2C(=O)C3=C([C@@H](O)[C@H](O)c4cc(CO)cc(O)c34)C(=O)c12 C20H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-12948 InChI InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1 C20H16O7 0 Marvin 26.1 7 2026-09-18 +CPD-12948 InChIKey ZJSLMQLVFYXGOW-UYAOXDASSA-N Marvin 26.1 7 2026-09-18 +CPD-12949 SMILE C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 C19H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-12949 InChI InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16-,18-,19-/m0/s1 C19H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-12949 InChIKey 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InChI=1S/C19H15O5/c1-19(24)7-10-6-13(21)17-11(15(10)14(22)8-19)5-9-3-2-4-12(20)16(9)18(17)23/h2-6,20,23-24H,7-8H2,1H3/q-1/t19-/m1/s1 C19H15O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12956 InChIKey FRMYNQJNVDBAAR-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +CPD-12957 SMILE Cc1cc(O)c(C2=C(C([O-])=O)C(=O)c3c(O)cccc3C2=O)c(C=O)c1 C19H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12957 InChI InChI=1S/C19H12O7/c1-8-5-9(7-20)13(12(22)6-8)15-16(19(25)26)18(24)14-10(17(15)23)3-2-4-11(14)21/h2-7,21-22H,1H3,(H,25,26)/p-1 C19H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-12957 InChIKey HOPILBBXJLVQDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12959 SMILE C[C@@H]1O[C@H](O)CC[C@@H]1O C6H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-12959 InChI InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5-,6-/m0/s1 C6H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-12959 InChIKey ZCYMCBOUZXAAJG-ZLUOBGJFSA-N Marvin 26.1 7 2026-09-18 +CPD-12960 SMILE 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CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C C48H72O14 0 Marvin 26.1 7 2026-09-18 +CPD-12963 InChI InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 C48H72O14 0 Marvin 26.1 7 2026-09-18 +CPD-12963 InChIKey RRZXIRBKKLTSOM-XPNPUAGNSA-N Marvin 26.1 7 2026-09-18 +CPD-12964 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O C47H70O14 0 Marvin 26.1 7 2026-09-18 +CPD-12964 InChI InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 C47H70O14 0 Marvin 26.1 7 2026-09-18 +CPD-12964 InChIKey ZFUKERYTFURFGA-PVVXTEPVSA-N Marvin 26.1 7 2026-09-18 +CPD-12966 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C44H82N2O15 2 Marvin 26.1 7 2026-09-18 +CPD-12966 InChI InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C44H82N2O15 2 Marvin 26.1 7 2026-09-18 +CPD-12966 InChIKey LRWRQTMTYVZKQW-WWDNQWNISA-P Marvin 26.1 7 2026-09-18 +CPD-12967 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C46H84N2O16 2 Marvin 26.1 7 2026-09-18 +CPD-12967 InChI InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)41(62-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(55)60-32)61-34-21-44(10,63-29(9)49)40(54)28(8)59-34/h22-28,30-34,36-41,43,51-54,56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40+,41-,43-,44-,45-,46-/m1/s1 C46H84N2O16 2 Marvin 26.1 7 2026-09-18 +CPD-12967 InChIKey NUUJSKZDERPQHB-WOEOKSAPSA-P Marvin 26.1 7 2026-09-18 +CPD-12968 SMILE OCC(O)P(O)([O-])=O C2H6O5P -1 Marvin 26.1 7 2026-09-18 +CPD-12968 InChI InChI=1S/C2H7O5P/c3-1-2(4)8(5,6)7/h2-4H,1H2,(H2,5,6,7)/p-1 C2H6O5P -1 Marvin 26.1 7 2026-09-18 +CPD-12968 InChIKey JDBGBZHVBYODFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12969 SMILE OC(COP([O-])([O-])=O)P(O)([O-])=O C2H5O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12969 InChI InChI=1S/C2H8O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)/p-3 C2H5O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-12969 InChIKey UCAULRBMUYBLIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-12970 SMILE [O-]P([O-])(=O)OCC(=O)P([O-])([O-])=O C2H2O8P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12970 InChI InChI=1S/C2H6O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h1H2,(H2,4,5,6)(H2,7,8,9)/p-4 C2H2O8P2 -4 Marvin 26.1 7 2026-09-18 +CPD-12970 InChIKey NXRMEXANZIDLKA-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-12971 SMILE [NH3+]C(COP([O-])([O-])=O)P(O)([O-])=O C2H7NO7P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12971 InChI InChI=1S/C2H9NO7P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2H,1,3H2,(H2,4,5,6)(H2,7,8,9)/p-2 C2H7NO7P2 -2 Marvin 26.1 7 2026-09-18 +CPD-12971 InChIKey AJBXZWTWPNKINS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12972 SMILE CC(C)C[C@H]([NH3+])C([O-])=NC(=C)P(O)([O-])=O C8H16N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-12972 InChI InChI=1S/C8H17N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14)/p-1/t7-/m0/s1 C8H16N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-12972 InChIKey SYMOEISBFNBXFQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-12973 SMILE CC(C)C[C@H](N=C([O-])C[NH3+])C([O-])=NC(=C)P(O)([O-])=O C10H18N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-12973 InChI InChI=1S/C10H20N3O5P/c1-6(2)4-8(13-9(14)5-11)10(15)12-7(3)19(16,17)18/h6,8H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H2,16,17,18)/p-2/t8-/m0/s1 C10H18N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-12973 InChIKey JNCOZOLNZNSFRQ-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +CPD-12974 SMILE COP([O-])(=O)C(=C)N=C([O-])[C@H](CC(C)C)N=C([O-])C[NH3+] C11H20N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-12974 InChI InChI=1S/C11H22N3O5P/c1-7(2)5-9(14-10(15)6-12)11(16)13-8(3)20(17,18)19-4/h7,9H,3,5-6,12H2,1-2,4H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m0/s1 C11H20N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-12974 InChIKey AEMANCFFPKYKRB-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +CPD-12975 SMILE CCC(=O)CC(=O)CC C7H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12975 InChI InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12975 InChIKey DGCTVLNZTFDPDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12976 SMILE CCCCC(=O)CC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-12976 InChI InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3 C8H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-12976 InChIKey GJYXGIIWJFZCLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12977 SMILE CC(=O)C1CCCCC1=O C8H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12977 InChI InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 C8H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-12977 InChIKey OEKATORRSPXJHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-12980 SMILE COC(=O)C1=C[C@H](O)[C@@H](O)[C@@H](O[*])O1 C7H9O6 0 Marvin 26.1 7 2026-09-18 +CPD-12981 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12982 SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12983 SMILE CC1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C([O-])=O C9H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-12983 InChI InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7-,9?/m1/s1 C9H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-12983 InChIKey QVVFNJUJKXWFAU-NIUNHYIHSA-M Marvin 26.1 7 2026-09-18 +CPD-12984 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C12H14O13 -2 Marvin 26.1 7 2026-09-18 +CPD-12985 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +CPD-12987 SMILE [NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12987 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-12987 InChIKey XBTXTLKLSHACSS-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 +CPD-12988 SMILE [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12988 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12988 InChIKey NIZJSPFBUVJPIU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-12990 SMILE [O-]C(=O)[C@@H]1C=CCC2=NC3=C(CC=C[C@H]3C([O-])=O)N[C@@H]12 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12990 InChI InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-12990 InChIKey MUDZFKKAMBPIJZ-XLDPMVHQSA-L Marvin 26.1 7 2026-09-18 +CPD-12991 SMILE [NH3+][C@@H](CC(=O)NC([*])C([O-])=O)C([O-])=O C6H8N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-12992 SMILE [NH3+]C(CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12992 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-12992 InChIKey CKLJMWTZIZZHCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12993 SMILE COCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12993 InChI InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-12993 InChIKey RMIODHQZRUFFFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-12994 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C39H42N11O18 -9 Marvin 26.1 7 2026-09-18 +CPD-12994 InChI InChI=1S/C39H51N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,19-24,43H,5-16H2,(H16,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-9/t19-,20-,21-,22-,23-,24-/m0/s1 C39H42N11O18 -9 Marvin 26.1 7 2026-09-18 +CPD-12994 InChIKey SSDANMVTDHRHQX-BTNSXGMBSA-E Marvin 26.1 7 2026-09-18 +CPD-12995 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C34H37N10O15 -7 Marvin 26.1 7 2026-09-18 +CPD-12995 InChI InChI=1S/C34H44N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,17-21,38H,5-14H2,(H14,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-7/t17-,18-,19-,20-,21-/m0/s1 C34H37N10O15 -7 Marvin 26.1 7 2026-09-18 +CPD-12995 InChIKey RLRAWWQYOGMGMX-SXYSDOLCSA-G Marvin 26.1 7 2026-09-18 +CPD-12996 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C30H32N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-12996 InChI InChI=1S/C30H37N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,16-19H,5-13H2,(H11,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17+,18+,19+/m1/s1 C30H32N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-12996 InChIKey FVGIEKMTFWMVPV-XWSJACJDSA-I Marvin 26.1 7 2026-09-18 +CPD-12997 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C35H37N10O15 -7 Marvin 26.1 7 2026-09-18 +CPD-12997 InChI InChI=1S/C35H44N10O15/c36-35-42-28-27(30(52)43-35)45-15-44(14-18(45)13-37-28)17-3-1-16(2-4-17)29(51)41-22(34(59)60)7-11-25(48)39-20(32(55)56)5-9-23(46)38-19(31(53)54)6-10-24(47)40-21(33(57)58)8-12-26(49)50/h1-4,18-22H,5-15H2,(H13,36,37,38,39,40,41,42,43,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/p-7/t18-,19+,20+,21+,22+/m1/s1 C35H37N10O15 -7 Marvin 26.1 7 2026-09-18 +CPD-12997 InChIKey LGPAQIAMUVEZPR-FXTUREPZSA-G Marvin 26.1 7 2026-09-18 +CPD-12998 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C40H42N11O18 -9 Marvin 26.1 7 2026-09-18 +CPD-12998 InChI InChI=1S/C40H51N11O18/c41-40-48-32-31(34(59)49-40)51-17-50(16-20(51)15-42-32)19-3-1-18(2-4-19)33(58)47-25(39(68)69)8-13-29(55)45-23(37(64)65)6-11-27(53)43-21(35(60)61)5-10-26(52)44-22(36(62)63)7-12-28(54)46-24(38(66)67)9-14-30(56)57/h1-4,20-25H,5-17H2,(H15,41,42,43,44,45,46,47,48,49,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p-9/t20-,21+,22+,23+,24+,25+/m1/s1 C40H42N11O18 -9 Marvin 26.1 7 2026-09-18 +CPD-12998 InChIKey JVMSKVGCKXWLDT-RFXJPFPRSA-E Marvin 26.1 7 2026-09-18 +CPD-13 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C12H12NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-13 InChI InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1 C12H12NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-13 InChIKey QSUILVWOWLUOEU-GOVZDWNOSA-M Marvin 26.1 7 2026-09-18 +CPD-13001 SMILE CCC1=C[C@H]2C[NH+](C1)CCC1=C(Nc3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O8 2 Marvin 26.1 7 2026-09-18 +CPD-13001 InChI InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/p+2/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C46H58N4O8 2 Marvin 26.1 7 2026-09-18 +CPD-13001 InChIKey FFRFGVHNKJYNOV-DOVUUNBWSA-P Marvin 26.1 7 2026-09-18 +CPD-13003 SMILE CCCCCCC\C=C\C=O C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-13003 InChI InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-13003 InChIKey MMFCJPPRCYDLLZ-CMDGGOBGSA-N Marvin 26.1 7 2026-09-18 +CPD-13004 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 +CPD-13004 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 +CPD-13004 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-18 +CPD-13005 SMILE OC[C@H]1O[C@@H]([*])[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](OS([O-])(=O)=O)[C@H]1O C24H36O31S4 -4 Marvin 26.1 7 2026-09-18 +CPD-13006 SMILE [O-]S(=O)(=O)ON=C([S-])Cc1ccccc1 C8H7NO4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-13006 InChI InChI=1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/p-2 C8H7NO4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-13006 InChIKey HDEIGSIJUBUHSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13008 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C([O-])=O C15H13I2NO4 0 Marvin 26.1 7 2026-09-18 +CPD-13008 InChI InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1 C15H13I2NO4 0 Marvin 26.1 7 2026-09-18 +CPD-13008 InChIKey LROTZSUGDZPWDN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-13009 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C([O-])=O C15H14INO4 0 Marvin 26.1 7 2026-09-18 +CPD-13009 InChI InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1 C15H14INO4 0 Marvin 26.1 7 2026-09-18 +CPD-13009 InChIKey SXQVOFSDWXYIRP-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-1301 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-1301 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-1301 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-18 +CPD-13010 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)cc1)C([O-])=O C15H14INO4 0 Marvin 26.1 7 2026-09-18 +CPD-13010 InChI InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1 C15H14INO4 0 Marvin 26.1 7 2026-09-18 +CPD-13010 InChIKey RUIUIJSMLKJUDC-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-13013 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-18 +CPD-13013 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-18 +CPD-13013 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-18 +CPD-13014 SMILE CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC C15H26O6 0 Marvin 26.1 7 2026-09-18 +CPD-13014 InChI InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 C15H26O6 0 Marvin 26.1 7 2026-09-18 +CPD-13014 InChIKey UYXTWWCETRIEDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13015 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 +CPD-13015 InChI InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 +CPD-13015 InChIKey YYJFQOMCNVLANJ-MQZSKFSESA-M Marvin 26.1 7 2026-09-18 +CPD-13016 SMILE [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)cc1 C14H15INO2 1 Marvin 26.1 7 2026-09-18 +CPD-13016 InChI InChI=1S/C14H14INO2/c15-13-9-12(5-6-14(13)17)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,17H,7-8,16H2/p+1 C14H15INO2 1 Marvin 26.1 7 2026-09-18 +CPD-13016 InChIKey HCYGDNGLWSZCCA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13017 SMILE [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13017 InChI InChI=1S/C14H13I2NO2/c15-11-8-10(2-3-13(11)18)19-14-4-1-9(5-6-17)7-12(14)16/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13017 InChIKey RKRRCKUQQDVLGU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13018 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +CPD-13018 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +CPD-13018 InChIKey SZWLBLZDTAZJIG-PIRUYWTCSA-F Marvin 26.1 7 2026-09-18 +CPD-13019 SMILE [NH3+]CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13019 InChI InChI=1S/C14H13I2NO2/c15-12-7-9(5-6-17)8-13(16)14(12)19-11-3-1-10(18)2-4-11/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13019 InChIKey VRTFFYRVOATSBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-1302 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-1302 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-1302 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +CPD-13020 SMILE [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13020 InChI InChI=1S/C14H13I2NO2/c15-12-7-11(8-13(16)14(12)18)19-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13020 InChIKey JNKNXEJLUBMMOQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13021 SMILE [NH3+]CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13021 InChI InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2/p+1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13021 InChIKey KIXGKGGCXPSNDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13022 SMILE [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13022 InChI InChI=1S/C14H12I3NO2/c15-10-5-8(3-4-18)1-2-13(10)20-9-6-11(16)14(19)12(17)7-9/h1-2,5-7,19H,3-4,18H2/p+1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13022 InChIKey UUAAZUKOEVNCRA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13023 SMILE [NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 C14H12I4NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13023 InChI InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2/p+1 C14H12I4NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13023 InChIKey NMRKJTPVKAFIII-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13024 SMILE OC[C@H]1OC2OP([O-])(=O)O[C@H]1[C@H]2O C5H8O7P -1 Marvin 26.1 7 2026-09-18 +CPD-13024 InChI InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/p-1/t2-,3-,4-,5?/m1/s1 C5H8O7P -1 Marvin 26.1 7 2026-09-18 +CPD-13024 InChIKey ONTWKCPWRKFYOT-SOOFDHNKSA-M Marvin 26.1 7 2026-09-18 +CPD-13025 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-13025 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-13025 InChIKey BFYVNQYQCUGISK-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +CPD-13026 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13026 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13026 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-13027 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13027 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13027 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-13028 SMILE O\N=C/Cc1c[nH]c2ccccc12 C10H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-13028 InChI InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6- C10H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-13028 InChIKey ZLIGRGHTISHYNH-SDQBBNPISA-N Marvin 26.1 7 2026-09-18 +CPD-13029 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-13029 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-13029 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-13030 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-13030 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-13030 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-13031 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-13031 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-13031 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 +CPD-13032 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-13032 InChI InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11+/t19-,22+,23-,24+,25-,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-13032 InChIKey FCKJYANJHNLEEP-QJQBGXGLSA-N Marvin 26.1 7 2026-09-18 +CPD-13034 SMILE O[C@@H]1C=CC=C(\C=C\C([O-])=O)[C@@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13034 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m1/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13034 InChIKey AEUBLTTWYCDTGM-HZMPTLLJSA-M Marvin 26.1 7 2026-09-18 +CPD-13035 SMILE O.O.[Mo++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC2OC3NC4=C(NC3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25MoN10O14P2S2 1 Marvin 26.1 7 2026-09-18 +CPD-13035 InChI InChI=1S/C20H25N10O12P2S2.Mo.2H2O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15;;;/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46);;2*1H2/q-1;+2;;/t5-,6?,7?,10-,11-,18?,19-;;;/m1.../s1 C20H25MoN10O14P2S2 1 Marvin 26.1 7 2026-09-18 +CPD-13035 InChIKey GCABVZUAOBQCDV-GOOAGKMJSA-N Marvin 26.1 7 2026-09-18 +CPD-13036 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-13036 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-13036 InChIKey DWJZKGYQNOQQEZ-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +CPD-13037 SMILE O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 +CPD-13037 InChI InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 C10H18O9 0 Marvin 26.1 7 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C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-13046 InChI InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-13046 InChIKey ASNHGEVAWNWCRQ-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +CPD-13047 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13047 InChI InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13047 InChIKey OFMXGFHWLZPCFL-SVRPQWSVSA-N Marvin 26.1 7 2026-09-18 +CPD-13048 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13048 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13048 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-18 +CPD-13049 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13049 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13049 InChIKey ZDFUASMRJUVZJP-GIIHIBIBSA-N Marvin 26.1 7 2026-09-18 +CPD-13050 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13050 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13050 InChIKey MCSMMGJCXCBSKD-XCHVDQMNSA-N Marvin 26.1 7 2026-09-18 +CPD-13052 SMILE Nc1[nH+]cnc2n(cc(C(O)=N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C12H16N5O5 1 Marvin 26.1 7 2026-09-18 +CPD-13052 InChI InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/p+1/t5-,7-,8-,12-/m1/s1 C12H16N5O5 1 Marvin 26.1 7 2026-09-18 +CPD-13052 InChIKey OBZJZDHRXBKKTJ-JTFADIMSSA-O Marvin 26.1 7 2026-09-18 +CPD-13053 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C[NH2+]C2C=C[C@H](O)[C@@H]2O)c2c1[N-]C(=[NH2+])N=C2O C17H24N5O7 1 Marvin 26.1 7 2026-09-18 +CPD-13053 InChI InChI=1S/C17H22N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H2-,18,20,21,28)/q-1/p+2/t7?,8-,9+,11+,12+,13+,16+/m0/s1 C17H24N5O7 1 Marvin 26.1 7 2026-09-18 +CPD-13053 InChIKey YKHJFBBAJQMZNE-NLMVHHJCSA-P Marvin 26.1 7 2026-09-18 +CPD-13054 SMILE Nc1[nH+]cnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H15N4O4 1 Marvin 26.1 7 2026-09-18 +CPD-13054 InChI InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/p+1/t6-,7-,8-,11-/m1/s1 C11H15N4O4 1 Marvin 26.1 7 2026-09-18 +CPD-13054 InChIKey HDZZVAMISRMYHH-KCGFPETGSA-O Marvin 26.1 7 2026-09-18 +CPD-13055 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C([O-])=O)c2c1[N-]C(=[NH2+])N=C2O C12H13N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13055 InChI InChI=1S/C12H14N4O7/c13-12-14-8-5(9(20)15-12)3(11(21)22)1-16(8)10-7(19)6(18)4(2-17)23-10/h1,4,6-7,10,17-19H,2H2,(H4,13,14,15,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C12H13N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13055 InChIKey BVSSHMFBJNTNBD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-13056 SMILE Nc1ncnc2n(cc(C#N)c12)[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O C12H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-13056 InChI InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12+/m1/s1 C12H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-13056 InChIKey XOKJUSAYZUAMGJ-PPSWKLDYSA-N Marvin 26.1 7 2026-09-18 +CPD-13057 SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C12H16N6O5 0 Marvin 26.1 7 2026-09-18 +CPD-13057 InChI InChI=1S/C12H15N6O5/c13-8(14)3-1-18(9-5(3)10(22)17-12(15)16-9)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-21H,2H2,(H5-,13,14,15,16,17,22)/q-1/p+1/t4-,6-,7-,11-/m1/s1 C12H16N6O5 0 Marvin 26.1 7 2026-09-18 +CPD-13057 InChIKey JHLIGPIBWHDPER-RPKMEZRRSA-O Marvin 26.1 7 2026-09-18 +CPD-13059 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 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2026-09-18 +CPD-13067 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1CC1=C(C)C2C(N1)\C(CC2=O)=C1\N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H40N4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-13067 InChI InChI=1S/C33H42N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,28-29,31,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21+/t15-,20-,25?,28?,29-,31?/m0/s1 C33H40N4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-13067 InChIKey VNJJVDXDLGZLDX-IYCYZSCJSA-L Marvin 26.1 7 2026-09-18 +CPD-13068 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1CC1=C(C)C2C(N1)\C(C(=O)C2=O)=C1\N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-13068 InChI InChI=1S/C33H40N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,25,27,29,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26-/t14-,19-,23?,25?,27-,29?/m0/s1 C33H38N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-13068 InChIKey GORDXABLQHXDFN-CHIAUFKRSA-L Marvin 26.1 7 2026-09-18 +CPD-13069 SMILE C[C@@H]1CC[C@H]2[C@]11CC[C@H](C1)C(=C)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13069 InChI InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13069 InChIKey RFSYBMDOYOBTCL-OPQSFPLASA-N Marvin 26.1 7 2026-09-18 +CPD-13079 SMILE Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1 C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD-13079 InChI InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD-13079 InChIKey IFTGQCOAUCEONK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13080 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13080 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13080 InChIKey KWVISVAMQJWJSZ-GPXMTLFMSA-O Marvin 26.1 7 2026-09-18 +CPD-13081 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C33H54NO7 1 Marvin 26.1 7 2026-09-18 +CPD-13081 InChI InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32-,33-/m1/s1 C33H54NO7 1 Marvin 26.1 7 2026-09-18 +CPD-13081 InChIKey XMLLJGHZPHTUKK-CKSYUEDFSA-O Marvin 26.1 7 2026-09-18 +CPD-13084 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C34H56O6 0 Marvin 26.1 7 2026-09-18 +CPD-13084 InChI InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7+/t20-,21+,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 C34H56O6 0 Marvin 26.1 7 2026-09-18 +CPD-13084 InChIKey ILUZPRRJJSFYEH-OBNQGTFASA-N Marvin 26.1 7 2026-09-18 +CPD-13085 SMILE O[C@H]1C(=O)CC(=CC1=O)C([O-])=O C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13085 InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,6,10H,2H2,(H,11,12)/p-1/t6-/m1/s1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13085 InChIKey MTNXHXKXYFWIRI-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +CPD-13086 SMILE CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13086 InChI InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/p-1/b11-8- C18H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13086 InChIKey CQSLTKIXAJTQGA-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 +CPD-13087 SMILE CC(O)CCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13087 InChI InChI=1S/C18H34O5/c1-15(19)11-10-13-17(21)16(20)12-8-6-4-2-3-5-7-9-14-18(22)23/h6,8,15-17,19-21H,2-5,7,9-14H2,1H3,(H,22,23)/p-1/b8-6- C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13087 InChIKey IYIVYYHFHGVWRB-VURMDHGXSA-M Marvin 26.1 7 2026-09-18 +CPD-13088 SMILE CCCCCC1OC1CC1OC1CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13088 InChI InChI=1S/C18H32O4/c1-2-3-7-10-14-16(21-14)13-17-15(22-17)11-8-5-4-6-9-12-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/p-1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13088 InChIKey LAIUZQCFIABNDP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13089 SMILE CC\C=C/C\C=C/CC1OC1CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13089 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7- C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13089 InChIKey JTEGNNHWOIJBJZ-ZJSQCTGTSA-M Marvin 26.1 7 2026-09-18 +CPD-13090 SMILE CC\C=C/CC1OC1C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13090 InChI InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/p-1/b10-3-,11-8- C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13090 InChIKey BKKGUKSHPCTUGE-OOHFSOINSA-M Marvin 26.1 7 2026-09-18 +CPD-13091 SMILE CCC1OC1C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13091 InChI InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/p-1/b6-4-,12-10- 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InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b4-3-,10-7- C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13094 InChIKey QRHSEDZBZMZPOA-ZJSQCTGTSA-M Marvin 26.1 7 2026-09-18 +CPD-13095 SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)n1cc(C#N)c2c1[N-]C(=[NH2+])N=C2[O-] C12H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-13095 InChI InChI=1S/C12H13N5O8P/c13-1-4-2-17(9-6(4)10(20)16-12(14)15-9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h2,5,7-8,11,18-19H,3H2,(H4-,14,15,16,20,21,22,23)/q-1/p-2/t5-,7-,8-,11+/m1/s1 C12H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-13095 InChIKey MQXCFRGRGLECRY-FCKMSMMTSA-L Marvin 26.1 7 2026-09-18 +CPD-13096 SMILE OCCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13096 InChI InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13096 InChIKey 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InChI=1S/C16H18N5O11P/c17-2-6-3-21(15-12(25)11(24)8(32-15)4-31-33(28,29)30)14-10(6)13(18-5-19-14)20-7(16(26)27)1-9(22)23/h3,5,7-8,11-12,15,24-25H,1,4H2,(H,22,23)(H,26,27)(H,18,19,20)(H2,28,29,30)/p-4/t7?,8-,11-,12-,15+/m1/s1 C16H14N5O11P -4 Marvin 26.1 7 2026-09-18 +CPD-13099 InChIKey MQSLUNXYBIVDLF-NRRWQYMBSA-J Marvin 26.1 7 2026-09-18 +CPD-13100 SMILE Nc1ncnc2n(cc(C#N)c12)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C12H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-13100 InChI InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 C12H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-13100 InChIKey GLYAMNXJUPATCT-PPSWKLDYSA-L Marvin 26.1 7 2026-09-18 +CPD-13101 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C22H40O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13101 InChI InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 C22H40O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13101 InChIKey DGXRZJSPDXZJFG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13105 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-13105 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-13105 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13107 SMILE C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13107 InChI InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13107 InChIKey WEZDOYDDKIHCLM-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 +CPD-13108 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O18 0 Marvin 26.1 7 2026-09-18 +CPD-13108 InChI InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O18 0 Marvin 26.1 7 2026-09-18 +CPD-13108 InChIKey YKSVGLFNJPQDJE-NINSUVFSSA-N Marvin 26.1 7 2026-09-18 +CPD-13109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(N)cc1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13109 InChI 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C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 +CPD-13137 InChI InChI=1S/C55H83N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H17-,57,58,59,60,61,62,63,64,65,66,68,69,72,73,74,75,79,85,86,87,88,89,90,91)/q-1/p-4/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 +CPD-13137 InChIKey PRTXBCGVZPGNBP-XOGQCRKLSA-J Marvin 26.1 7 2026-09-18 +CPD-13141 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-13141 InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-13141 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+CPD-13149 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-18 +CPD-13149 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-18 +CPD-13149 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-18 +CPD-13150 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-13150 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-13150 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-18 +CPD-13151 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O C30H34O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13151 InChI InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ C30H34O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13151 InChIKey YMOJEHLMENKTSQ-GVCQAPIFSA-L Marvin 26.1 7 2026-09-18 +CPD-13152 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[*])=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[*] C30H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-13153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C C40H64O 0 Marvin 26.1 7 2026-09-18 +CPD-13153 InChI InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ C40H64O 0 Marvin 26.1 7 2026-09-18 +CPD-13153 InChIKey BCPVRLMAESAYCE-PTJVDYMASA-N Marvin 26.1 7 2026-09-18 +CPD-13154 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O C61H87Cl2O32 -1 Marvin 26.1 7 2026-09-18 +CPD-13154 InChI InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/p-1/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1 C61H87Cl2O32 -1 Marvin 26.1 7 2026-09-18 +CPD-13154 InChIKey XIRGHRXBGGPPKY-FCNCREMHSA-M Marvin 26.1 7 2026-09-18 +CPD-13158 SMILE CC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C52H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-13158 InChI InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/p-6/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1 C52H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-13158 InChIKey KNIWPHSUTGNZST-SSWRVQTPSA-H Marvin 26.1 7 2026-09-18 +CPD-13160 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C16H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-13160 InChI InChI=1S/C16H26N6O15P2/c17-6-10(26)8(24)4(1-23)35-15(6)36-39(31,32)37-38(29,30)33-2-5-9(25)11(27)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)28/h3-6,8-11,14-15,23-27H,1-2,17H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-1/t4-,5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C16H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-13160 InChIKey CZHRVVGEBCIWJP-MZLYXUEVSA-M Marvin 26.1 7 2026-09-18 +CPD-13161 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C18H24N6O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13161 InChI InChI=1S/C18H27N6O16P2/c1-5(26)21-8-12(29)10(27)6(2-25)38-17(8)39-42(34,35)40-41(32,33)36-3-7-11(28)13(30)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)31/h4,6-8,10-13,16-17,25,27-30H,2-3H2,1H3,(H5-,19,21,22,23,26,31,32,33,34,35)/q-1/p-3/t6-,7-,8-,10-,11-,12-,13-,16-,17-/m1/s1 C18H24N6O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13161 InChIKey XUDQGGWXBOPDHC-APAGVSPHSA-K Marvin 26.1 7 2026-09-18 +CPD-13162 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)C1=O C18H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13162 InChI InChI=1S/C18H25N6O15P2/c1-5-10(26)12(28)8(21-6(2)25)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,11-13,16-17,27-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,11-,12-,13-,16-,17-/m1/s1 C18H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13162 InChIKey VIKSCUHUJBKCHI-GFHMCZKSSA-K Marvin 26.1 7 2026-09-18 +CPD-13163 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C18H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13163 InChI InChI=1S/C18H28N7O14P2/c1-5-8(19)12(28)9(22-6(2)26)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)25-4-21-10-14(25)23-18(20)24-15(10)30/h4-5,7-9,11-13,16-17,27-29H,3,19H2,1-2H3,(H5-,20,22,23,24,26,30,31,32,33,34)/q-1/p-2/t5-,7-,8-,9-,11-,12+,13-,16-,17-/m1/s1 C18H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13163 InChIKey UCCJUXDYICQUHD-BJXVPYKKSA-L Marvin 26.1 7 2026-09-18 +CPD-13164 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13164 InChI InChI=1S/C20H30N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H6-,21,23,24,25,26,28,29,33,34,35,36,37)/q-1/p-3/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13164 InChIKey RXLKXKIAKHYQBJ-ZSSIDFSASA-K Marvin 26.1 7 2026-09-18 +CPD-13165 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13165 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13165 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-18 +CPD-13166 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-13166 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-13166 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-18 +CPD-13167 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +CPD-13167 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +CPD-13167 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-18 +CPD-13171 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-18 +CPD-13171 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 +CPD-13171 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-18 +CPD-13172 SMILE OC1(C=CCCC1=O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13172 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13172 InChIKey WEZWWZKUBQCMBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13173 SMILE OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C20H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-13173 InChI InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-13173 InChIKey CZDNLUMNELLDDD-QZFWYPLZSA-N Marvin 26.1 7 2026-09-18 +CPD-13174 SMILE Oc1ccccc1COC(=O)C1(O)C=CCCC1=O C14H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-13174 InChI InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2 C14H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-13174 InChIKey WYYMYYOXCOEMCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13175 SMILE OC1(C=CCCC1=O)C(=O)OCc1ccccc1 C14H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-13175 InChI InChI=1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2 C14H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-13175 InChIKey ILTCAPLRBIEGDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13179 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-13179 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-13179 InChIKey CBMYJHIOYJEBSB-KHOSGYARSA-N Marvin 26.1 7 2026-09-18 +CPD-13181 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-18 +CPD-13181 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-18 +CPD-13181 InChIKey UVBUBMSSQKOIBE-DSLOAKGESA-K Marvin 26.1 7 2026-09-18 +CPD-13182 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-18 +CPD-13182 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-18 +CPD-13182 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-18 +CPD-13184 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O C22H44O6 0 Marvin 26.1 7 2026-09-18 +CPD-13184 InChI InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 C22H44O6 0 Marvin 26.1 7 2026-09-18 +CPD-13184 InChIKey NYWGYGGFNSPMLY-GXKXQWPPSA-N Marvin 26.1 7 2026-09-18 +CPD-13187 SMILE 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C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13277 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13277 InChIKey CAHGCLMLTWQZNJ-HGKXYCPESA-N Marvin 26.1 7 2026-09-18 +CPD-13278 SMILE C[C@@H](CCC=C(C)C)C1=C2CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13278 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-26,31H,9,11-19H2,1-8H3/t21-,24-,25+,26-,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13278 InChIKey ISSSGGUZUSDMCE-REQHHNRLSA-N Marvin 26.1 7 2026-09-18 +CPD-13279 SMILE C[C@H](CCC=C(C)C)C1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@@]12C C30H50O 0 Marvin 26.1 7 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InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22?,23-,24+,25-,26+,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13281 InChIKey WZAMDSBJONFHAO-XYXBCSEMSA-N Marvin 26.1 7 2026-09-18 +CPD-13283 SMILE CC(C)=CCC\C(C)=C1/CC[C@@]2(C)C1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13283 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21+/t23?,24-,25-,26-,28-,29-,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13283 InChIKey CKYVHRSYUPJCLG-QFOIMFORSA-N Marvin 26.1 7 2026-09-18 +CPD-13284 SMILE C[C@H]1[C@@H]2[C@H](OC(C)=O)C(=O)[C@@]3(C)[C@@H](CC[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]2(C)C=CC1=O C33H43O8 -1 Marvin 26.1 7 2026-09-18 +CPD-13284 InChI InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/p-1/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1 C33H43O8 -1 Marvin 26.1 7 2026-09-18 +CPD-13284 InChIKey MDFZYGLOIJNNRM-OAJDADRGSA-M Marvin 26.1 7 2026-09-18 +CPD-13285 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13285 InChI InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13285 InChIKey CIDHBCQEXDUWEB-HJSIMFEZSA-N Marvin 26.1 7 2026-09-18 +CPD-13286 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(=C)CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-13286 InChI 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InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12?,13-,14+,15+,16+,17-/m0/s1 C17H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-13303 InChIKey GSPFUBNBRPVALJ-UAAVFWQKSA-N Marvin 26.1 7 2026-09-18 +CPD-13304 SMILE C[C@H]1C(OC(C)=O)[C@H]2O[C@H]2C2=CC3=NC(O)[C@@]4(C)O[C@@]34C[C@]12C C17H21NO5 0 Marvin 26.1 7 2026-09-18 +CPD-13304 InChI InChI=1S/C17H21NO5/c1-7-11(21-8(2)19)13-12(22-13)9-5-10-17(6-15(7,9)3)16(4,23-17)14(20)18-10/h5,7,11-14,20H,6H2,1-4H3/t7-,11?,12-,13+,14?,15+,16+,17-/m0/s1 C17H21NO5 0 Marvin 26.1 7 2026-09-18 +CPD-13304 InChIKey SBGVOJKUHUEKNQ-HNEAVGKGSA-N Marvin 26.1 7 2026-09-18 +CPD-13312 SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CCC(C)C(\C)=C/CC(C)C(C)=C)C=C C34H58 0 Marvin 26.1 7 2026-09-18 +CPD-13312 InChI InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,20-21,23,27-30,33H,1-2,4,10,15-19,22,24H2,3,5-9,11-13H3/b23-21+,32-20- C34H58 0 Marvin 26.1 7 2026-09-18 +CPD-13312 InChIKey RTJNCOBGELQZOV-RGELNFILSA-N Marvin 26.1 7 2026-09-18 +CPD-13313 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C40H78 0 Marvin 26.1 7 2026-09-18 +CPD-13313 InChI InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 C40H78 0 Marvin 26.1 7 2026-09-18 +CPD-13313 InChIKey JBDZFQFIKGPIRH-PQPPKSKMSA-N Marvin 26.1 7 2026-09-18 +CPD-13314 SMILE COc1cc(CCC(=O)\C=C(/O)\C=C\c2ccc(O)c(OC)c2)ccc1O C21H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-13314 InChI InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13- C21H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-13314 InChIKey BWHPKBOLJFNCPW-YJNULWIISA-N Marvin 26.1 7 2026-09-18 +CPD-13315 SMILE COc1cc(CC\C(O)=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O C21H24O6 0 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InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13328 InChIKey NWKKCROQKYNXQZ-GVNCYCPWSA-I Marvin 26.1 7 2026-09-18 +CPD-13329 SMILE [NH3+]C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7 0 Marvin 26.1 7 2026-09-18 +CPD-13335 SMILE [O-]C(=O)c1ccncc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-13335 InChI InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-13335 InChIKey TWBYWOBDOCUKOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13337 SMILE [O-]C(=O)\C=C\CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-13337 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-13337 InChIKey OOEDHTCVMHDXRH-HNQUOIGGSA-L Marvin 26.1 7 2026-09-18 +CPD-13339 SMILE O\C(=C/C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-13339 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2- C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-13339 InChIKey JBEBGTMCZIGUTK-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 +CPD-13343 SMILE [NH3+]C(C=C)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-13343 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-13343 InChIKey RQVLGLPAZTUBKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13344 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-13344 InChI 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InChI=1S/C51H86O43/c52-1-13-22(61)25(64)33(72)45(85-13)93-41-20(59)11(56)5-79-50(41)82-8-17-39(91-47-35(74)27(66)24(63)16(87-47)7-81-44-32(71)19(58)10(55)4-78-44)30(69)37(76)49(89-17)92-40-18(88-48(36(75)29(40)68)90-38-15(3-54)84-43(77)31(70)28(38)67)9-83-51-42(21(60)12(57)6-80-51)94-46-34(73)26(65)23(62)14(2-53)86-46/h10-77H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43?,44-,45+,46+,47+,48+,49+,50-,51-/m1/s1 C51H86O43 0 Marvin 26.1 7 2026-09-18 +CPD-13378 InChIKey GSCHIGXDTVYEEM-ULLBEXLZSA-N Marvin 26.1 7 2026-09-18 +CPD-13379 SMILE C[C@@H](O)[C@H](CCC=O)[NH+](C)C C8H18NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13379 InChI InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1 C8H18NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13379 InChIKey SZGAAHDUAFVZSS-SFYZADRCSA-O Marvin 26.1 7 2026-09-18 +CPD-13380 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13380 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13380 InChIKey QWDIAMULKXKCNE-NJIBTWPXSA-K Marvin 26.1 7 2026-09-18 +CPD-13381 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13381 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13381 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-18 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InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/p+1/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 C41H66NO10 1 Marvin 26.1 7 2026-09-18 +CPD-13385 InChIKey SRJQTHAZUNRMPR-UYQKXTDMSA-O Marvin 26.1 7 2026-09-18 +CPD-13386 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC C42H68NO10 1 Marvin 26.1 7 2026-09-18 +CPD-13386 InChI InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/p+1/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 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CSCC[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-13393 InChI InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1 C7H13N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-13393 InChIKey PFMUCCYYAAFKTH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-13394 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H11N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13394 InChI InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t4-/m0/s1 C7H11N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13394 InChIKey PNMUAGGSDZXTHX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-13395 SMILE [NH3+]CC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C6H9N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13395 InChI InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/p-2/t3-/m0/s1 C6H9N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13395 InChIKey FUESBOMYALLFNI-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +CPD-13396 SMILE 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InChI=1S/C12H22O20S3/c13-1-3-6(15)8(10(11(17)28-3)32-35(24,25)26)30-12-9(31-34(21,22)23)7(16)5(14)4(29-12)2-27-33(18,19)20/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 C12H19O20S3 -3 Marvin 26.1 7 2026-09-18 +CPD-13453 InChIKey RHDWPJKPWCDPBP-JZSVMVJISA-K Marvin 26.1 7 2026-09-18 +CPD-13454 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-13454 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12- C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-13454 InChIKey LSUXCWJOIAWGOU-UTJQPWESSA-N Marvin 26.1 7 2026-09-18 +CPD-13455 SMILE COc1cc2cc3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC C21H16O6 0 Marvin 26.1 7 2026-09-18 +CPD-13455 InChI InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 C21H16O6 0 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Marvin 26.1 7 2026-09-18 +CPD-13457 InChIKey GJJWTYKIIKCNMQ-FIJVXFBFSA-M Marvin 26.1 7 2026-09-18 +CPD-13458 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1O C12H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-13458 InChI InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11?,12-/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-13458 InChIKey JWMBOBQNPBCYER-YCSXVPLMSA-N Marvin 26.1 7 2026-09-18 +CPD-13462 SMILE CC([O-])=N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-13462 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-,8+/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-13462 InChIKey OVRNDRQMDRJTHS-UOLFYFMNSA-M Marvin 26.1 7 2026-09-18 +CPD-13464 SMILE COc1cc2CC3COC(=O)C3C(c3ccc4OCOc4c3)c2cc1OC C21H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-13464 InChI InChI=1S/C21H20O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3 C21H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-13464 InChIKey LAFREGHROJJWDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13465 SMILE COc1cc2CC3COC(=O)C3=C(c3ccc4OCOc4c3)c2cc1OC C21H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-13465 InChI InChI=1S/C21H18O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-4,6-8,13H,5,9-10H2,1-2H3 C21H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-13465 InChIKey TYNZRPOBMSNIAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13466 SMILE CC(CCC1C(=C)CCC(C)C1(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 +CPD-13466 InChI InChI=1S/C32H54/c1-12-32(11,22-13-14-25(4)15-17-27(6)24(2)3)23-21-26(5)16-20-30-28(7)18-19-29(8)31(30,9)10/h12,14,21,23,26-27,29-30H,1-2,7,13,15-20,22H2,3-6,8-11H3/b23-21+,25-14+ C32H54 0 Marvin 26.1 7 2026-09-18 +CPD-13466 InChIKey XXQORUYLYHOQDQ-CCVIDLEHSA-N Marvin 26.1 7 2026-09-18 +CPD-13467 SMILE OC1=NC(=[NH2+])NC2=C1NC1C(N2)OC2COP([O-])(=O)OC2C1(O)O C10H14N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-13467 InChI InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16) C10H14N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-13467 InChIKey CZAKJJUNKNPTTO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13468 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C28H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13468 InChI InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24- C28H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13468 InChIKey SOQKXJABGLKWQX-QNEHAWMZSA-M Marvin 26.1 7 2026-09-18 +CPD-13469 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-13469 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-13469 InChIKey XHMJOUIAFHJHBW-UKFBFLRUSA-M Marvin 26.1 7 2026-09-18 +CPD-13470 SMILE CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-18 +CPD-13470 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 C19H36O5 0 Marvin 26.1 7 2026-09-18 +CPD-13470 InChIKey ZQBULZYTDGUSSK-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +CPD-13471 SMILE CCCCCCCCCCO[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O C16H32O6 0 Marvin 26.1 7 2026-09-18 +CPD-13471 InChI InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13?,14+,15?,16-/m1/s1 C16H32O6 0 Marvin 26.1 7 2026-09-18 +CPD-13471 InChIKey JDRSMPFHFNXQRB-CMTNHCDUSA-N Marvin 26.1 7 2026-09-18 +CPD-13473 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-13473 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-13473 InChIKey DLGJWSVWTWEWBJ-ZDLRKIOHSA-L Marvin 26.1 7 2026-09-18 +CPD-13474 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-13474 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-13474 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-18 +CPD-13475 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13475 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13475 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13476 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13476 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13476 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13481 SMILE CC[C@H](C)[C@@H]1[NH2+][C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2N=C([O-])c3csc(n3)[C@@H](N=C([O-])[C@H]3CSC(=N3)\C(=C\C)\N=C([O-])/[C@@H](N=C([O-])c3csc(n3)[C@]3(CCC(=N[C@@H]3c3csc2n3)c2nc(cs2)C(O)=NC(=C)C([O-])=NC(=C)C([O-])=[NH2+])N=C([O-])[C@H](C)N=C([O-])C(=C)N=C([O-])[C@H](C)N=C1[O-])[C@@H](C)O)C(C)(O)[C@@H](C)O)[C@H](C)O C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 +CPD-13481 InChI InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p-8/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1 C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 +CPD-13481 InChIKey NSFFHOGKXHRQEW-AIHSUZKVSA-F Marvin 26.1 7 2026-09-18 +CPD-13482 SMILE Nc1ccc(CO)cc1 C7H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-13482 InChI InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2 C7H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-13482 InChIKey AXKGIPZJYUNAIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13483 SMILE Nc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-13483 InChI InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-13483 InChIKey CMUHFUGDYMFHEI-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-13485 SMILE c1ccc2c(c1)ccc1ccccc21 C14H10 0 Marvin 26.1 7 2026-09-18 +CPD-13485 InChI InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H C14H10 0 Marvin 26.1 7 2026-09-18 +CPD-13485 InChIKey YNPNZTXNASCQKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13486 SMILE O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O C14H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-13486 InChI InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1 C14H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-13486 InChIKey FOTICWSJABVKPW-JSGCOSHPSA-N Marvin 26.1 7 2026-09-18 +CPD-13488 SMILE OP([O-])(=O)CCC([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 +CPD-13488 InChI InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +CPD-13488 InChIKey NLBSQHGCGGFVJW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13489 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-18 +CPD-13489 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-18 +CPD-13489 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD-13491 SMILE [NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+] C12H35N5 4 Marvin 26.1 7 2026-09-18 +CPD-13491 InChI InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C12H35N5 4 Marvin 26.1 7 2026-09-18 +CPD-13491 InChIKey BELZJFWUNQWBES-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD-13492 SMILE [NH3+]CCCN(CCC[NH3+])CCC[NH3+] C9H27N4 3 Marvin 26.1 7 2026-09-18 +CPD-13492 InChI InChI=1S/C9H24N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-12H2/p+3 C9H27N4 3 Marvin 26.1 7 2026-09-18 +CPD-13492 InChIKey QMXSDTGNCZVWTB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD-13493 SMILE [NH3+]CCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C12H36N5 5 Marvin 26.1 7 2026-09-18 +CPD-13493 InChI InChI=1S/C12H32N5/c13-5-1-9-17(10-2-6-14,11-3-7-15)12-4-8-16/h1-16H2/q+1/p+4 C12H36N5 5 Marvin 26.1 7 2026-09-18 +CPD-13493 InChIKey XJXHSXSKNSIRGP-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD-13494 SMILE CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 C17H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-13494 InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 C17H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-13494 InChIKey NLDDIKRKFXEWBK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-13495 SMILE CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(O)c1 C16H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-13495 InChI InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3/t13-/m0/s1 C16H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-13495 InChIKey QYRSUDCXGPMNSS-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-13496 SMILE C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-13496 InChI InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5- C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-13496 InChIKey PDEQKAVEYSOLJX-YHYXMXQVSA-N Marvin 26.1 7 2026-09-18 +CPD-13497 SMILE C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-13497 InChI InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-13497 InChIKey OJYKYCDSGQGTRJ-GQYWAMEOSA-N Marvin 26.1 7 2026-09-18 +CPD-13499 SMILE Oc1cc(O)c(C([O-])=O)c(O)c1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13499 InChI InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12)/p-1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13499 InChIKey IBHWREHFNDMRPR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13501 SMILE SC([S-])=N CH2NS2 -1 Marvin 26.1 7 2026-09-18 +CPD-13501 InChI InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)/p-1 CH2NS2 -1 Marvin 26.1 7 2026-09-18 +CPD-13501 InChIKey DKVNPHBNOWQYFE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13502 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13502 InChI InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13502 InChIKey VCCRNZQBSJXYJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13503 SMILE OC1=C(Oc2cc([O-])ccc2C1=O)c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-13503 InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-13503 InChIKey XHEFDIBZLJXQHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13504 SMILE OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12 C8H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13504 InChI InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 C8H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13504 InChIKey HJSJELVDQOXCHO-HTQZYQBOSA-O Marvin 26.1 7 2026-09-18 +CPD-13505 SMILE O=[I-](=O)=O IO3 -1 Marvin 26.1 7 2026-09-18 +CPD-13505 InChI InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1 IO3 -1 Marvin 26.1 7 2026-09-18 +CPD-13505 InChIKey ICIWUVCWSCSTAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13509 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD-13509 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD-13509 InChIKey OVSQVDMCBVZWGM-DTGCRPNFSA-M Marvin 26.1 7 2026-09-18 +CPD-13510 SMILE COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C22H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-13510 InChI InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 C22H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-13510 InChIKey NEPMMBQHELYZIW-YMTXFHFDSA-N Marvin 26.1 7 2026-09-18 +CPD-13511 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13511 InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13511 InChIKey JGUZGNYPMHHYRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13516 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +CPD-13516 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 +CPD-13516 InChIKey TVLSMEPJGATPGK-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 +CPD-13517 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 +CPD-13517 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 +CPD-13517 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13518 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-13518 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-13518 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +CPD-13522 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-13522 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-13522 InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 +CPD-13524 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-13524 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-13524 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +CPD-13525 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-13525 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-13525 InChIKey NCYCYZXNIZJOKI-HWCYFHEPSA-N Marvin 26.1 7 2026-09-18 +CPD-13527 SMILE CC(OC1C(O)C(CO)OC(O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C29H41N6O16 -7 Marvin 26.1 7 2026-09-18 +CPD-13527 InChI InChI=1S/C29H48N6O16/c1-11(31-24(42)13(3)50-22-20(33-14(4)37)29(49)51-18(10-36)21(22)40)23(41)34-17(8-9-19(38)39)26(44)35-16(7-5-6-15(30)28(47)48)25(43)32-12(2)27(45)46/h11-13,15-18,20-22,29,36,40,49H,5-10,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-7 C29H41N6O16 -7 Marvin 26.1 7 2026-09-18 +CPD-13527 InChIKey GGDWMFRPCXZDIV-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 +CPD-13528 SMILE CC(N=C([O-])C([NH3+])CCCC([NH3+])C([O-])=O)C([O-])=O C10H18N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13528 InChI InChI=1S/C10H19N3O5/c1-5(9(15)16)13-8(14)6(11)3-2-4-7(12)10(17)18/h5-7H,2-4,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-1 C10H18N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13528 InChIKey FYLJMEVOYGRSRL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13529 SMILE CC(OC1C(O)C(CO)OC(O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=O C19H26N3O12 -5 Marvin 26.1 7 2026-09-18 +CPD-13529 InChI InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/p-5 C19H26N3O12 -5 Marvin 26.1 7 2026-09-18 +CPD-13529 InChIKey ONWXTUROIDEFMO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD-13530 SMILE COC(=O)\C=C(\C=C(/O)C([O-])=O)/C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-13530 InChI InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3-,5-2- C8H6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-13530 InChIKey GMSSRLGBUSZBFV-DSLBBWRCSA-L Marvin 26.1 7 2026-09-18 +CPD-13533 SMILE CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13533 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13533 InChIKey YYGYPCRWZMLSGK-MXYRDGFCSA-I Marvin 26.1 7 2026-09-18 +CPD-13534 SMILE CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13534 InChI InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13534 InChIKey WIOQNWTZBOQTEU-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +CPD-13536 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-13536 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13- C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-13536 InChIKey NCYCYZXNIZJOKI-BOOMUCAASA-N Marvin 26.1 7 2026-09-18 +CPD-13538 SMILE C\C(=C\CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-13538 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13- C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-13538 InChIKey FPIPGXGPPPQFEQ-BOOMUCAASA-N Marvin 26.1 7 2026-09-18 +CPD-13539 SMILE CC1(C)CCCC2(C)C3CCC4CC3(CC4C([O-])=O)CCC12 C20H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13539 InChI InChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/p-1 C20H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13539 InChIKey KNCGYSOHQZGPKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13540 SMILE CC12CCCC(C)(C1CCC13CC(CCC21)C(C3)C([O-])=O)C([O-])=O C20H28O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13540 InChI InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/p-2 C20H28O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13540 InChIKey HITLMPHPGUZLGI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13541 SMILE C[C@]1(CCC[C@@]2(C)C3CC[C@@H]4C[C@]3(CC4C([O-])=O)CCC12)C=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13541 InChI InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/p-1/t13-,14?,15?,16?,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13541 InChIKey KVKFKHMIIMGSRS-OAATZGEPSA-M Marvin 26.1 7 2026-09-18 +CPD-13542 SMILE CC1(C)CCCC2(C)C3CCC4CC3(CCC12)C=C4C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13542 InChI InChI=1S/C20H30O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h12-13,15-16H,4-11H2,1-3H3,(H,21,22)/p-1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13542 InChIKey DULGJEIWRQIEDP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13543 SMILE C[C@@]12CCC[C@](C)(C1CC[C@@]13C[C@@H](CCC21)C(=C3)C([O-])=O)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13543 InChI InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t12-,14?,15?,18-,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 +CPD-13543 InChIKey YQNLDLVKFNZFTI-FMSVMPKNSA-L Marvin 26.1 7 2026-09-18 +CPD-13544 SMILE C[C@]1(CCC[C@@]2(C)C3CC[C@@H]4C[C@@]3(CCC12)C=C4C([O-])=O)C=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13544 InChI InChI=1S/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/p-1/t13-,15?,16?,18+,19-,20+/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13544 InChIKey MNWRXDQYFZSZMN-XDWXLIMRSA-M Marvin 26.1 7 2026-09-18 +CPD-13545 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +CPD-13545 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +CPD-13545 InChIKey QLTSDROPCWIKKY-ZMYKSUFESA-P Marvin 26.1 7 2026-09-18 +CPD-13546 SMILE CSCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +CPD-13546 InChI InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +CPD-13546 InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +CPD-13547 SMILE CS\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +CPD-13547 InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +CPD-13547 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-I Marvin 26.1 7 2026-09-18 +CPD-13548 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13548 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13548 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-18 +CPD-13549 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13549 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13549 InChIKey SHGAZHPCJJPHSC-CDMOMSTLSA-M Marvin 26.1 7 2026-09-18 +CPD-13550 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-13550 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-13550 InChIKey FPIPGXGPPPQFEQ-HWCYFHEPSA-N Marvin 26.1 7 2026-09-18 +CPD-13555 SMILE OCCCC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-13555 InChI InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-13555 InChIKey PIAOXUVIBAKVSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13556 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-13556 InChI InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-13556 InChIKey OWEGMIWEEQEYGQ-UCFFOQEWSA-N Marvin 26.1 7 2026-09-18 +CPD-13557 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-13557 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-13557 InChIKey QIGJYVCQYDKYDW-ZINHCKEWSA-N Marvin 26.1 7 2026-09-18 +CPD-13559 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-13559 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-13559 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-18 +CPD-13560 SMILE OCCCCO C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-13560 InChI InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-13560 InChIKey WERYXYBDKMZEQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13561 SMILE OCC1OC(C(O)C(O)C1O)c1ccc2c(c[nH]c2c1)-c1nccs1 C17H18N2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-13561 InChI InChI=1S/C17H18N2O5S/c20-7-12-13(21)14(22)15(23)16(24-12)8-1-2-9-10(6-19-11(9)5-8)17-18-3-4-25-17/h1-6,12-16,19-23H,7H2 C17H18N2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-13561 InChIKey NUZXOMGQIJLFGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13564 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-13564 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-13564 InChIKey QSESWLKFTMBIPZ-UCFFOQEWSA-N Marvin 26.1 7 2026-09-18 +CPD-13565 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H115O4P -2 Marvin 26.1 7 2026-09-18 +CPD-13565 InChI InChI=1S/C70H117O4P/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-74-75(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,70H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3,(H2,71,72,73)/p-2/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H115O4P -2 Marvin 26.1 7 2026-09-18 +CPD-13565 InChIKey HEEYBOURDAHIRM-YEPMOUTASA-L Marvin 26.1 7 2026-09-18 +CPD-13567 SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-13567 InChI InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-13567 InChIKey FEXBYMWJVRXRSN-TWOHWVPZSA-N Marvin 26.1 7 2026-09-18 +CPD-13570 SMILE 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[Hg+].C[CH]CC C4H9Hg 1 Marvin 26.1 7 2026-09-18 +CPD-13589 InChI InChI=1S/C4H9.Hg/c1-3-4-2;/h3H,4H2,1-2H3;/q;+1 C4H9Hg 1 Marvin 26.1 7 2026-09-18 +CPD-13589 InChIKey VOCKTHVREWBRMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13592 SMILE CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47N6O8 -1 Marvin 26.1 7 2026-09-18 +CPD-13592 InChI InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p-1 C25H47N6O8 -1 Marvin 26.1 7 2026-09-18 +CPD-13592 InChIKey UBQYURCVBFRUQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-13593 SMILE [O-]P([O-])(=O)c1c[nH]c2ccc(Br)c(Cl)c12 C8H4BrClNO3P -2 Marvin 26.1 7 2026-09-18 +CPD-13593 InChI InChI=1S/C8H6BrClNO3P/c9-4-1-2-5-7(8(4)10)6(3-11-5)15(12,13)14/h1-3,11H,(H2,12,13,14)/p-2 C8H4BrClNO3P -2 Marvin 26.1 7 2026-09-18 +CPD-13593 InChIKey LCMKIZCKYWDNNH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13594 SMILE Cc1ccc(N)cc1 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2026-09-18 +CPD-13604 SMILE CC\C=C\S(=O)C[C@H]([NH3+])C([O-])=O C7H13NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-13604 InChI InChI=1S/C7H13NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)/b4-3+/t6-,12?/m0/s1 C7H13NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-13604 InChIKey SNXJMSVHWSIWAN-DAWATQQYSA-N Marvin 26.1 7 2026-09-18 +CPD-13605 SMILE CC\C=C\SO C4H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-13605 InChI InChI=1S/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+ C4H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-13605 InChIKey NGMITSIERXESJI-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +CPD-13606 SMILE CCCC=S=O C4H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-13606 InChI InChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3 C4H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-13606 InChIKey BQXJLKVZTDDERJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13610 SMILE CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C20H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13610 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13610 InChIKey FVOLNXKBISLPQY-IBGZPJMESA-O Marvin 26.1 7 2026-09-18 +CPD-13611 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C20H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13611 InChI InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1 C20H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13611 InChIKey UFMHYBVQZSPWSS-VQTJNVASSA-O Marvin 26.1 7 2026-09-18 +CPD-13612 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13612 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13612 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 +CPD-13613 SMILE CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13613 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-13613 InChIKey OTKJDMGTUTTYMP-ROUUACIJSA-O Marvin 26.1 7 2026-09-18 +CPD-13614 SMILE CC(C)(O)C=C C5H10O 0 Marvin 26.1 7 2026-09-18 +CPD-13614 InChI InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C5H10O 0 Marvin 26.1 7 2026-09-18 +CPD-13614 InChIKey HNVRRHSXBLFLIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13616 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]123 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-13616 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-13616 InChIKey UUWZJPBRBCIXLA-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 +CPD-13617 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]123 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-13617 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-13617 InChIKey JWMGZDVPJPOYGL-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 +CPD-13618 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13618 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13618 InChIKey DCFDRCCHOOORSB-DSKWVYQCSA-M Marvin 26.1 7 2026-09-18 +CPD-13619 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13619 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13619 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-18 +CPD-13620 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13620 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13620 InChIKey IZHNAGBQRXWHMT-QLLAZOAUSA-M Marvin 26.1 7 2026-09-18 +CPD-13621 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13621 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13621 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 +CPD-13622 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13622 InChI 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C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13676 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13676 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-18 +CPD-13677 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13677 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-13677 InChIKey MAFJMPFLJJCSTB-WZEKGQGHSA-M Marvin 26.1 7 2026-09-18 +CPD-13679 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-18 +CPD-13679 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 +CPD-13679 InChIKey AARSTNLEOKIRTL-GYKMGIIDSA-N Marvin 26.1 7 2026-09-18 +CPD-13680 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-13680 InChI InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-13680 InChIKey JCEUDJXAQHPZGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 +CPD-13681 SMILE CCCCCC(C)C C8H18 0 Marvin 26.1 7 2026-09-18 +CPD-13681 InChI InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 C8H18 0 Marvin 26.1 7 2026-09-18 +CPD-13681 InChIKey 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InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +CPD-13684 InChIKey GGCLNOIGPMGLDB-GYKMGIIDSA-N Marvin 26.1 7 2026-09-18 +CPD-13685 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3ccccc3c2)[C@@H]1O C19H19O9 -1 Marvin 26.1 7 2026-09-18 +CPD-13685 InChI InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1 C19H19O9 -1 Marvin 26.1 7 2026-09-18 +CPD-13685 InChIKey AUARYYUGYYPPDD-LQDZTQBFSA-M Marvin 26.1 7 2026-09-18 +CPD-13686 SMILE OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C16H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-13686 InChI InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1 C16H18O6 0 Marvin 26.1 7 2026-09-18 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C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13689 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13689 InChIKey PSXQJZDFWDKBIP-KMPPVSSLSA-M Marvin 26.1 7 2026-09-18 +CPD-13690 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13690 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13690 InChIKey WVXOMPRLWLXFAP-AMQKJUDNSA-M Marvin 26.1 7 2026-09-18 +CPD-13691 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13691 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13691 InChIKey QHTNQHCVKNUPEI-ZAXAEIALSA-I Marvin 26.1 7 2026-09-18 +CPD-13692 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13692 InChI InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13692 InChIKey GPXOWXUADRQDFI-HFKOAXHOSA-I Marvin 26.1 7 2026-09-18 +CPD-13694 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13694 InChI InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13694 InChIKey LPAPCIXIEIQRQA-OQRFGCRRSA-I Marvin 26.1 7 2026-09-18 +CPD-13695 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13695 InChI InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27?,30+,31-,32+,33+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13695 InChIKey ZVFUUGBGZMBUAN-KZNRQMKSSA-I Marvin 26.1 7 2026-09-18 +CPD-13696 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13696 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13696 InChIKey VVQGMUPGBRZRFY-ABDXREKHSA-I Marvin 26.1 7 2026-09-18 +CPD-13697 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13697 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13697 InChIKey KECDKXTVBMMQTC-FZQSAGNESA-I Marvin 26.1 7 2026-09-18 +CPD-13698 SMILE C[C@H](C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13698 InChI InChI=1S/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,31?,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13698 InChIKey PWKWOPLMMQRHSP-FILDTDSGSA-I Marvin 26.1 7 2026-09-18 +CPD-13699 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13699 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13699 InChIKey MUOUYOUSQGFFIP-GDRSPGQTSA-I Marvin 26.1 7 2026-09-18 +CPD-13700 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13700 InChI InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13700 InChIKey CJJBDUCNUMWUJX-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 +CPD-13704 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-13704 InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-13704 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 +CPD-13706 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-13706 InChI InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-13706 InChIKey SNMVJSSWZSJOGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 +CPD-13708 SMILE Cc1ccc(O)cc1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-13708 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-13708 InChIKey ZWXONJFCJAGEBA-BXWFABGCSA-N Marvin 26.1 7 2026-09-18 +CPD-13709 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-13709 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-13709 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-18 +CPD-13711 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13711 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13711 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-18 +CPD-13712 SMILE C\C=C/C=C(\O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13712 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13712 InChIKey VPGPQVKJUYKKNN-LDIADDGTSA-M Marvin 26.1 7 2026-09-18 +CPD-13713 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 +CPD-13713 InChI InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 +CPD-13713 InChIKey XCADVMZZFPIERR-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-13714 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-13714 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-13714 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-18 +CPD-13717 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 +CPD-13717 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 +CPD-13717 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +CPD-13719 SMILE C[Se+](C)CCC[NH3+] C5H15NSe 2 Marvin 26.1 7 2026-09-18 +CPD-13719 InChI InChI=1S/C5H14NSe/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1 C5H15NSe 2 Marvin 26.1 7 2026-09-18 +CPD-13719 InChIKey BEZWFOOGYOXQPU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-13720 SMILE C[Se+](C)CCC=O C5H11OSe 1 Marvin 26.1 7 2026-09-18 +CPD-13720 InChI InChI=1S/C5H11OSe/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1 C5H11OSe 1 Marvin 26.1 7 2026-09-18 +CPD-13720 InChIKey FGNDBYKOPHPOBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13722 SMILE CC[C@H](O)CC(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13722 InChI InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13722 InChIKey ALFQPWXBAWHVDP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-13724 SMILE [O-]S(=O)(=O)OOS([O-])(=O)=O O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-13724 InChI InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-13724 InChIKey JRKICGRDRMAZLK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13725 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 +CPD-13725 InChI InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 +CPD-13725 InChIKey SJKBAJLKHOPUHW-NNRGKNABSA-K Marvin 26.1 7 2026-09-18 +CPD-13729 SMILE C1Cc2ccccc2OC1c1ccccc1 C15H14O 0 Marvin 26.1 7 2026-09-18 +CPD-13729 InChI InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2 C15H14O 0 Marvin 26.1 7 2026-09-18 +CPD-13729 InChIKey QOLIPNRNLBQTAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13732 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-13732 InChI InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16?,17-,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-13732 InChIKey ODDPRQJTYDIWJU-XSWYGTBLSA-N Marvin 26.1 7 2026-09-18 +CPD-13733 SMILE [Fe+3].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-13733 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+3/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-13733 InChIKey XDFJELLIIZGTQU-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 +CPD-13734 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 +CPD-13734 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 +CPD-13734 InChIKey ZZIQSOSBXOSWEE-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 +CPD-13737 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13737 InChI InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13737 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 +CPD-13738 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13738 InChI InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-13738 InChIKey OZESBBVMFLIODA-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 +CPD-13739 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13739 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13739 InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 +CPD-13740 SMILE CC1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](CO)[C@H]3O)[C@@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O C26H43O21 -1 Marvin 26.1 7 2026-09-18 +CPD-13740 InChI InChI=1S/C26H44O21/c1-6-11(31)19(14(34)9(4-29)41-6)44-26-22(47-25-18(38)16(36)17(37)21(46-25)23(39)40)20(15(35)10(5-30)43-26)45-24-13(33)7(2-27)12(32)8(3-28)42-24/h6-22,24-38H,2-5H2,1H3,(H,39,40)/p-1/t6?,7-,8+,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+,19+,20-,21-,22-,24-,25-,26+/m0/s1 C26H43O21 -1 Marvin 26.1 7 2026-09-18 +CPD-13740 InChIKey HBFCQCVCIACQED-XRRDPRORSA-M Marvin 26.1 7 2026-09-18 +CPD-13742 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13742 InChI InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13742 InChIKey BTANWBCJTFWTDB-ISEMAQJJSA-I Marvin 26.1 7 2026-09-18 +CPD-13743 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13743 InChI InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13743 InChIKey LADHGLGIICSZTL-ISEMAQJJSA-I Marvin 26.1 7 2026-09-18 +CPD-13744 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13744 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13744 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M Marvin 26.1 7 2026-09-18 +CPD-13746 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-13746 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-13746 InChIKey GUBGYTABKSRVRQ-KWCWEWCRSA-N Marvin 26.1 7 2026-09-18 +CPD-13749 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-13749 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-13749 InChIKey WTPMRQZHJLJSBO-XQALERBDSA-N Marvin 26.1 7 2026-09-18 +CPD-13750 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-13750 InChI 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InChI=1S/C34H54N7O20P3S/c1-33(2,28(48)31(49)37-9-7-22(45)36-10-11-65-23(46)12-19(43)24-17-4-5-21(44)34(17,3)8-6-18(24)42)14-58-64(55,56)61-63(53,54)57-13-20-27(60-62(50,51)52)26(47)32(59-20)41-16-40-25-29(35)38-15-39-30(25)41/h15-20,24,26-28,32,42-43,47-48H,4-14H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/p-5/t17-,18+,19?,20+,24-,26+,27+,28-,32+,34-/m0/s1 C34H49N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13757 InChIKey GXYIOJONRQGUCV-SWBALSFASA-I Marvin 26.1 7 2026-09-18 +CPD-13758 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C34H47N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13758 InChI 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InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13767 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-18 +CPD-13768 SMILE CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13768 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13768 InChIKey JGUNZIWGNMQSBM-WXUVIADPSA-M Marvin 26.1 7 2026-09-18 +CPD-13769 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13769 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13769 InChIKey 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InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 C4H9NO3Se 0 Marvin 26.1 7 2026-09-18 +CPD-13774 InChIKey WEFKWJANOGARQD-BUKSALPDSA-N Marvin 26.1 7 2026-09-18 +CPD-13775 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13775 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13775 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-18 +CPD-13776 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13776 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13776 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-18 +CPD-13777 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13777 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13777 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-18 +CPD-13780 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O)O1)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-13780 InChI InChI=1S/C8H17NO3/c1-5-4-6(9(2)3)7(10)8(11)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8+/m1/s1 C8H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-13780 InChIKey ZOYWWAGVGBSJDL-CWKFCGSDSA-O Marvin 26.1 7 2026-09-18 +CPD-13781 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13781 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13781 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-18 +CPD-13782 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13782 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13782 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-18 +CPD-13783 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13783 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13783 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 +CPD-13784 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13784 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13784 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-18 +CPD-13785 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13785 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13785 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-18 +CPD-13786 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-13786 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-13786 InChIKey FUQAYSQLAOJBBC-MXYBEHONSA-N Marvin 26.1 7 2026-09-18 +CPD-13787 SMILE CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-13787 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-13787 InChIKey FUQAYSQLAOJBBC-OSRDXIQISA-N Marvin 26.1 7 2026-09-18 +CPD-13788 SMILE C[Se]C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 +CPD-13788 InChI InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 +CPD-13788 InChIKey IEFQLTYCECVOLL-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 +CPD-13789 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C([O-])=O C7H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13789 InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1 C7H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13789 InChIKey WGLLPAPKWFDHHV-RLZVPWTLSA-M Marvin 26.1 7 2026-09-18 +CPD-13791 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13791 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13791 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +CPD-13792 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13792 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-18 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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CO C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-13796 InChI InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-13796 InChIKey DZCPQGCMXCDBKV-XXIXIULKSA-N Marvin 26.1 7 2026-09-18 +CPD-13797 SMILE CC\C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13797 InChI InChI=1S/C50H78N7O18P3S/c1-8-30(10-9-28(2)34-13-14-35-33-12-11-31-23-32(58)15-18-49(31,6)36(33)16-19-50(34,35)7)29(3)47(63)79-22-21-52-38(59)17-20-53-45(62)42(61)48(4,5)25-72-78(69,70)75-77(67,68)71-24-37-41(74-76(64,65)66)40(60)46(73-37)57-27-56-39-43(51)54-26-55-44(39)57/h23,26-28,33-37,40-42,46,60-61H,8-22,24-25H2,1-7H3,(H,52,59)(H,53,62)(H,67,68)(H,69,70)(H2,51,54,55)(H2,64,65,66)/p-5/b30-29+/t28-,33+,34-,35+,36+,37-,40-,41-,42+,46-,49+,50-/m1/s1 C50H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13797 InChIKey ARNXOEVEQJXSEK-VVAMWYHRSA-I Marvin 26.1 7 2026-09-18 +CPD-13798 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C=O C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-13798 InChI InChI=1S/C29H46O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17-21,24-27H,6-16H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-13798 InChIKey XHNGAOGTEZRMPZ-XXIXIULKSA-N Marvin 26.1 7 2026-09-18 +CPD-13799 SMILE C[C@H](CC\C(C(C)C([O-])=O)=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C51H72N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-13799 InChI InChI=1S/C51H78N7O20P3S/c1-27(34-12-13-35-33-11-9-30-22-31(59)14-17-50(30,6)36(33)15-18-51(34,35)7)8-10-32(28(2)47(64)65)29(3)48(66)82-21-20-53-38(60)16-19-54-45(63)42(62)49(4,5)24-75-81(72,73)78-80(70,71)74-23-37-41(77-79(67,68)69)40(61)46(76-37)58-26-57-39-43(52)55-25-56-44(39)58/h22,25-28,33-37,40-42,46,61-62H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,70,71)(H,72,73)(H2,52,55,56)(H2,67,68,69)/p-6/b32-29-/t27-,28?,33+,34-,35+,36+,37-,40-,41-,42+,46-,50+,51-/m1/s1 C51H72N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-13799 InChIKey FRZCQWAOKDDBQN-PPHSXUQISA-H Marvin 26.1 7 2026-09-18 +CPD-13800 SMILE 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C27H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13801 InChI InChI=1S/C27H40O4/c1-16(5-10-24(29)17(2)25(30)31)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-23H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,20+,21-,22+,23+,26+,27-/m1/s1 C27H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-13801 InChIKey IMPAUPKKYVCXJW-NHLPYSNWSA-M Marvin 26.1 7 2026-09-18 +CPD-13802 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-13802 InChI 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InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 C37H68NO12 1 Marvin 26.1 7 2026-09-18 +CPD-13805 InChIKey IDRYSCOQVVUBIJ-PPGFLMPOSA-O Marvin 26.1 7 2026-09-18 +CPD-13806 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C36H66NO12 1 Marvin 26.1 7 2026-09-18 +CPD-13806 InChI InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C36H66NO12 1 Marvin 26.1 7 2026-09-18 +CPD-13806 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InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H74N2O12 2 Marvin 26.1 7 2026-09-18 +CPD-13808 InChIKey MQTOSJVFKKJCRP-BICOPXKESA-P Marvin 26.1 7 2026-09-18 +CPD-13809 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC C38H70NO13 1 Marvin 26.1 7 2026-09-18 +CPD-13809 InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H70NO13 1 Marvin 26.1 7 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InChI=1S/C56H84O48/c1-10(60)88-40-30(74)38(42(44(78)79)102-52(40)97-32-11(4-57)89-45(80)24(68)19(32)63)99-50-29(73)23(67)37(41(101-50)43(76)77)98-47-25(69)18(62)17(61)14(92-47)7-85-46-26(70)20(64)33(12(5-58)90-46)95-48-27(71)21(65)34(13(6-59)91-48)96-51-31(75)39(36-16(94-51)9-87-56(3,104-36)54(83)84)100-49-28(72)22(66)35-15(93-49)8-86-55(2,103-35)53(81)82/h11-42,45-52,57-59,61-75,80H,4-9H2,1-3H3,(H,76,77)(H,78,79)(H,81,82)(H,83,84)/p-4/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,45-,46-,47-,48+,49+,50-,51+,52-,55-,56-/m1/s1 C56H80O48 -4 Marvin 26.1 7 2026-09-18 +CPD-13839 InChIKey YVOWIPNKRKZYNH-CMONHDOXSA-J Marvin 26.1 7 2026-09-18 +CPD-13840 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O[*])[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[*])[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]3COC(C)(O[C@@H]23)C([O-])=O)O[C@@H]2COC(C)(O[C@H]12)C([O-])=O C62H86O51 -4 Marvin 26.1 7 2026-09-18 +CPD-13841 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13841 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13841 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-18 +CPD-13844 SMILE C[C@H]1OC(O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C8H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-13844 InChI InChI=1S/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/p+1/t4-,5+,6-,7-,8?/m1/s1 C8H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-13844 InChIKey DIOQKPOBSJVSJS-ZTVVOAFPSA-O Marvin 26.1 7 2026-09-18 +CPD-13845 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13845 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13845 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-18 +CPD-13846 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13846 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13846 InChIKey FUUMLYWEEZBCQR-UINYWEPJSA-K Marvin 26.1 7 2026-09-18 +CPD-13847 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13847 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13847 InChIKey XBILTLYIKDPORV-HZUXRPHDSA-J Marvin 26.1 7 2026-09-18 +CPD-13848 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13848 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11-,12+,13+,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-13848 InChIKey INJACODUUNZJCO-TUTUYBBVSA-J Marvin 26.1 7 2026-09-18 +CPD-13850 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-13850 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-13850 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-18 +CPD-13851 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +CPD-13851 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +CPD-13851 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-18 +CPD-13852 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-13852 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-13852 InChIKey GEQDRKVFKBSPSW-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +CPD-13853 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13853 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13853 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +CPD-13854 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O C24H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13854 InChI InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C24H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13854 InChIKey YHGJECVSSKXFCJ-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 +CPD-13855 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13855 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +CPD-13855 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +CPD-13857 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13857 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13857 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-18 +CPD-13858 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13858 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-13858 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 +CPD-13859 SMILE CC(=C)C([O-])=O C4H5O2 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InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 +CPD-13908 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +CPD-13909 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 +CPD-13909 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 +CPD-13909 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +CPD-13910 SMILE OC(C1COC(=O)C(=O)O1)C([O-])=O C6H5O7 -1 Marvin 26.1 7 2026-09-18 +CPD-13910 InChI InChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1 C6H5O7 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-13923 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-18 +CPD-13924 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-13924 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-13924 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-18 +CPD-13925 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-18 +CPD-13925 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 +CPD-13925 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-18 +CPD-13926 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 +CPD-13926 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 +CPD-13926 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-18 +CPD-13927 SMILE C\C(=C\NC([O-])=[NH2+])C(=O)OO C5H8N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-13927 InChI InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2- C5H8N2O4 0 Marvin 26.1 7 2026-09-18 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C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13958 InChIKey JOZTVKXGCLUNKC-XXXNSVIPSA-K Marvin 26.1 7 2026-09-18 +CPD-13960 SMILE CC1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-13960 InChI InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9?,21-,22-/m1/s1 C22H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-13960 InChIKey QBQXQYSJPWXZJL-CPCYNKJXSA-N Marvin 26.1 7 2026-09-18 +CPD-13961 SMILE CC1OC(CCC1O)OC1CC2O[C@H](C)C1(O)c1c(O)c3C(=O)C4=C([C@@H]5OC(=O)C[C@@H]5O[C@H]4C)C(=O)c3c(O)c21 C28H30O12 0 Marvin 26.1 7 2026-09-18 +CPD-13961 InChI InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8?,9-,10+,11?,12?,13-,14?,16?,27+,28?/m0/s1 C28H30O12 0 Marvin 26.1 7 2026-09-18 +CPD-13961 InChIKey HLNZYALGGXMQQC-WFDKWETCSA-N Marvin 26.1 7 2026-09-18 +CPD-13962 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-18 +CPD-13962 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-18 +CPD-13962 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-18 +CPD-13963 SMILE C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-13963 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-13963 InChIKey FDWRIIDFYSUTDP-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 +CPD-13964 SMILE C[C@H]1O[C@H](O)C[C@](C)(O)[C@@H]1O C7H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-13964 InChI InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1 C7H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-13964 InChIKey YQLFLCVNXSPEKQ-UCROKIRRSA-N Marvin 26.1 7 2026-09-18 +CPD-13965 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-] C21H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-13965 InChI InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-13965 InChIKey YGEWGLOEJMBKRL-NKTYFGPESA-M Marvin 26.1 7 2026-09-18 +CPD-13966 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C27H27O12 -1 Marvin 26.1 7 2026-09-18 +CPD-13966 InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C27H27O12 -1 Marvin 26.1 7 2026-09-18 +CPD-13966 InChIKey RPAFQXAVFGSQFL-NYJNVLOGSA-M Marvin 26.1 7 2026-09-18 +CPD-13967 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13967 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13967 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-18 +CPD-13969 SMILE C[C@@H]1O[C@H](O)C[C@@](C)(O)[C@H]1O C7H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-13969 InChI InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5-,6-,7+/m0/s1 C7H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-13969 InChIKey YQLFLCVNXSPEKQ-ZTYPAOSTSA-N Marvin 26.1 7 2026-09-18 +CPD-13970 SMILE C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13970 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,17-/m1/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13970 InChIKey JOZTVKXGCLUNKC-RMNYBWTPSA-K Marvin 26.1 7 2026-09-18 +CPD-13971 SMILE C[C@@H]1O[C@@H](O)C[C@H]([NH3+])[C@@H]1O C6H14NO3 1 Marvin 26.1 7 2026-09-18 +CPD-13971 InChI InChI=1S/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5+,6+/m0/s1 C6H14NO3 1 Marvin 26.1 7 2026-09-18 +CPD-13971 InChIKey BBMKQGIZNKEDOX-UNTFVMJOSA-O Marvin 26.1 7 2026-09-18 +CPD-13972 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-13972 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-13972 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-18 +CPD-13973 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-18 +CPD-13973 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-18 +CPD-13973 InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O Marvin 26.1 7 2026-09-18 +CPD-13980 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13980 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13980 InChIKey PSXWNITXWWECNY-LPVGZGSHSA-K Marvin 26.1 7 2026-09-18 +CPD-13981 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OCC2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13981 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11?,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13981 InChIKey QWDIAMULKXKCNE-RBDMLBJQSA-K Marvin 26.1 7 2026-09-18 +CPD-13982 SMILE C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13982 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10+,11+,12+,13+/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13982 InChIKey AONILRCSLAIOQE-LSUSWQKBSA-K Marvin 26.1 7 2026-09-18 +CPD-13983 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC2CCC(C(C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)[NH+](C)C C43H76N2O14 2 Marvin 26.1 7 2026-09-18 +CPD-13983 InChI InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/p+2/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 C43H76N2O14 2 Marvin 26.1 7 2026-09-18 +CPD-13983 InChIKey ACTOXUHEUCPTEW-JMRHEKERSA-P Marvin 26.1 7 2026-09-18 +CPD-13985 SMILE C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13985 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10+,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13985 InChIKey AONILRCSLAIOQE-KISRQWFGSA-K Marvin 26.1 7 2026-09-18 +CPD-13987 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13987 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,17+/m0/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13987 InChIKey JOZTVKXGCLUNKC-DHBRWODKSA-K Marvin 26.1 7 2026-09-18 +CPD-13988 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H](C(O)[C@H](C)O1)[NH+](C)C C44H82N2O15 2 Marvin 26.1 7 2026-09-18 +CPD-13988 InChI InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34?,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C44H82N2O15 2 Marvin 26.1 7 2026-09-18 +CPD-13988 InChIKey LRWRQTMTYVZKQW-KXDJUOJUSA-P Marvin 26.1 7 2026-09-18 +CPD-13989 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OCC1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13989 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11?,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-13989 InChIKey FHKRUUVTZNTHKJ-VJSSPGKJSA-K Marvin 26.1 7 2026-09-18 +CPD-13992 SMILE [O-]S(=O)(=O)c1ccccc1N=Nc1ccccc1S([O-])(=O)=O C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-13992 InChI InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2 C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-13992 InChIKey APPAXLRBULXMAH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-13993 SMILE [O-]S(=O)(=O)c1cccc(c1)N=C1NC(=[NH2+])N=C(Cl)[N-]1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 +CPD-13993 InChI InChI=1S/C9H7ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H3-,11,12,13,14,15,16,17,18)/q-1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 +CPD-13993 InChIKey OCRGXRJGXUQZOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-13994 SMILE CC1(C)[C@H]2CC[C@](C)(C2)C1=O C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-13994 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-13994 InChIKey LHXDLQBQYFFVNW-OIBJUYFYSA-N Marvin 26.1 7 2026-09-18 +CPD-13995 SMILE CC(C)[C@@]12C[C@H]1[C@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-13995 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-13995 InChIKey DZVXRFMREAADPP-XKNYDFJKSA-N Marvin 26.1 7 2026-09-18 +CPD-13996 SMILE CC(C)[C@@]12C[C@H]1[C@H](C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-13996 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-13996 InChIKey USMNOWBWPHYOEA-NRPADANISA-N Marvin 26.1 7 2026-09-18 +CPD-13997 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-13997 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-13997 InChIKey VRKQBSISJQUWFI-QUYVBRFLSA-L Marvin 26.1 7 2026-09-18 +CPD-14 SMILE [O-]S(=O)(=O)SSS([O-])(=O)=O O6S4 -2 Marvin 26.1 7 2026-09-18 +CPD-14 InChI InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O6S4 -2 Marvin 26.1 7 2026-09-18 +CPD-14 InChIKey HPQYKCJIWQFJMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14000 SMILE C\C(C=O)=C/CCC(C)(O)C=C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14000 InChI InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14000 InChIKey HRVZNWRZLYDLBU-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +CPD-14001 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-14001 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-14001 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +CPD-14004 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3=Nc2c(S[*])c1C C17H18N4O9PS -2 Marvin 26.1 7 2026-09-18 +CPD-14005 SMILE Oc1ccc(\C=C\C([O-])=O)c(O)c1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14005 InChI InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14005 InChIKey HGEFWFBFQKWVMY-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +CPD-14009 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(C)=O C21H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-14009 InChI InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7-,11-10-,14-13- C21H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-14009 InChIKey UVMKZPUOJSJOEU-JPFHKJGASA-N Marvin 26.1 7 2026-09-18 +CPD-14010 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14010 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)11-18(16)39)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14010 InChIKey PGFXNMKOJHFQIE-ZSELIEHESA-I Marvin 26.1 7 2026-09-18 +CPD-14012 SMILE CC(C)[C@]12C[C@H]1C(=C)CC2 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-14012 InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-14012 InChIKey NDVASEGYNIMXJL-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 +CPD-14013 SMILE CC(C)[C@@]12C[C@@H]1C(=C)CC2 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-14013 InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-14013 InChIKey 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InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-14019 InChIKey SHZGCJCMOBCMKK-PHYPRBDBSA-N Marvin 26.1 7 2026-09-18 +CPD-14020 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14020 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15?/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14020 InChIKey UIVJXHWSIFBBCY-WDQPOOCWSA-L Marvin 26.1 7 2026-09-18 +CPD-14021 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 +CPD-14021 InChI InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-6/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 +CPD-14021 InChIKey OGVYJNPFVHQJJS-CFRASDGPSA-H Marvin 26.1 7 2026-09-18 +CPD-14022 SMILE CC1=CCC(CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14022 InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14022 InChIKey WUOACPNHFRMFPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14023 SMILE CC1=CC[C@@H](CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14023 InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14023 InChIKey WUOACPNHFRMFPN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-14024 SMILE CC1=CCC2C(C1)C2(C)C C10H16 0 Marvin 26.1 7 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26.1 7 2026-09-18 +CPD-14032 InChIKey CECREIRZLPLYDM-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 +CPD-14033 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14033 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14033 InChIKey NERNKRPBSOBEHC-HZEYQZKKSA-N Marvin 26.1 7 2026-09-18 +CPD-14034 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14034 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14034 InChIKey CECREIRZLPLYDM-LCLWPZTBSA-N Marvin 26.1 7 2026-09-18 +CPD-14035 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14035 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14035 InChIKey CECREIRZLPLYDM-PIKOESSRSA-N Marvin 26.1 7 2026-09-18 +CPD-14036 SMILE CSCCCCCCCC[C@H](NO)C([O-])=O C11H22NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14036 InChI InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C11H22NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14036 InChIKey YUVSLMOWLXLZEG-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-14037 SMILE CSCCCCCCCC[C@H](N(O)O)C([O-])=O C11H22NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14037 InChI InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C11H22NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14037 InChIKey HNSLELPGRITQOV-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-14038 SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14038 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C7H14NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14047 InChIKey UCJWADAPVIQJLU-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-14048 SMILE CSCCCC[C@H](N(O)O)C([O-])=O C7H14NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14048 InChI InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C7H14NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14048 InChIKey QUWOJKUKIVDGKY-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-14049 SMILE CSCCCCC[C@H](NO)C([O-])=O C8H16NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14049 InChI InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 C8H16NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14049 InChIKey JCEAPZJPOHTKKJ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-14050 SMILE CSCCCCC[C@H](N(O)O)C([O-])=O C8H16NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14050 InChI InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 C8H16NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14050 InChIKey PBLLFERESQOVTJ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-14051 SMILE CSCCCCCC[C@H](NO)C([O-])=O C9H18NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14051 InChI InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-14051 InChIKey CGCGAIDHWUSRHO-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-14052 SMILE CSCCCCCC[C@H](N(O)O)C([O-])=O C9H18NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14052 InChI InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-14052 InChIKey BMIHHOYYQXWVEG-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-14053 SMILE C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-14053 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6-/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-14053 InChIKey FNKQXYHWGSIFBK-RPDRRWSUSA-O Marvin 26.1 7 2026-09-18 +CPD-14054 SMILE C[C@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-14054 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-14054 InChIKey FNKQXYHWGSIFBK-MRKVFDINSA-O Marvin 26.1 7 2026-09-18 +CPD-14057 SMILE CN(C)CC[NH+](C)C C6H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-14057 InChI InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1 C6H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-14057 InChIKey KWYHDKDOAIKMQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14061 SMILE CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-14061 InChI InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-14061 InChIKey UDIUFGIXIGLRSM-LHLIQPBNSA-N Marvin 26.1 7 2026-09-18 +CPD-14062 SMILE CC1(C)[C@@H]2CC(=O)[C@@]1(C)C[C@H]2O C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14062 InChI InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14062 InChIKey DJQYBVLXBVJHMU-BRDIYROLSA-N Marvin 26.1 7 2026-09-18 +CPD-14063 SMILE CC1(C)C2CC(=O)OC1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-14063 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-14063 InChIKey UDJVKSCOEHSXBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14064 SMILE O=C1CC2C=CCC12 C7H8O 0 Marvin 26.1 7 2026-09-18 +CPD-14064 InChI InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2 C7H8O 0 Marvin 26.1 7 2026-09-18 +CPD-14064 InChIKey LNLLHUHPGPKRBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14065 SMILE CC(C)[C@@]12C[C@H]1[C@@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14065 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14065 InChIKey DZVXRFMREAADPP-KATARQTJSA-N Marvin 26.1 7 2026-09-18 +CPD-14067 SMILE CC(C)[C@@]12C[C@H]1[C@@H](C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-14067 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-14067 InChIKey USMNOWBWPHYOEA-WEDXCCLWSA-N Marvin 26.1 7 2026-09-18 +CPD-14068 SMILE N[C@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-14068 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-14068 InChIKey PECYZEOJVXMISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +CPD-14069 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 +CPD-14069 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 +CPD-14069 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-18 +CPD-14070 SMILE Oc1cc(CC=C)cc(Oc2ccc(CC=C)cc2)c1O C18H18O3 0 Marvin 26.1 7 2026-09-18 +CPD-14070 InChI InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 C18H18O3 0 Marvin 26.1 7 2026-09-18 +CPD-14070 InChIKey OPGPFZQBCIAFLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14071 SMILE CCCc1ccc(Oc2cc(CCC)cc(O)c2O)cc1 C18H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-14071 InChI InChI=1S/C18H22O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h7-12,19-20H,3-6H2,1-2H3 C18H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-14071 InChIKey OGJJXRXSJDUVGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14072 SMILE C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14072 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14072 InChIKey JODIKEOQZLFXPK-VJDKUWHASA-L Marvin 26.1 7 2026-09-18 +CPD-14074 SMILE [O-]C(=O)C1=CCC=NC1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-14074 InChI InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h2-3H,1,4H2,(H,8,9)/p-1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-14074 InChIKey JITCDRVJVQGRRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14075 SMILE C1[NH2+]C=CC=C1 C5H8N 1 Marvin 26.1 7 2026-09-18 +CPD-14075 InChI InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-4,6H,5H2/p+1 C5H8N 1 Marvin 26.1 7 2026-09-18 +CPD-14075 InChIKey MMWRGWQTAMNAFC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14076 SMILE C[NH+]1CCC[C@H]1C1C=CC[NH+]=C1 C10H18N2 2 Marvin 26.1 7 2026-09-18 +CPD-14076 InChI InChI=1S/C10H16N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,8-10H,3,5-7H2,1H3/p+2/t9?,10-/m0/s1 C10H18N2 2 Marvin 26.1 7 2026-09-18 +CPD-14076 InChIKey FHQCTCOXKBQXGN-AXDSSHIGSA-P Marvin 26.1 7 2026-09-18 +CPD-14077 SMILE C[NH+]1CCC=C1c1ccc(O)nc1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14077 InChI InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14077 InChIKey LWGKCPAYDQWMMS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14078 SMILE Oc1cccnc1O C5H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14078 InChI InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14078 InChIKey GGOZGYRTNQBSSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14079 SMILE COc1ccnc(OC)n1 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-14079 InChI InChI=1S/C6H8N2O2/c1-9-5-3-4-7-6(8-5)10-2/h3-4H,1-2H3 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-14079 InChIKey KEVRHVMWBKFGLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14080 SMILE [O-]C(=O)C[NH+](CC([O-])=O)C1CCCCC1[NH+](CC([O-])=O)CC([O-])=O C14H20N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-14080 InChI InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 C14H20N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-14080 InChIKey FCKYPQBAHLOOJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14081 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-14081 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-14081 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +CPD-14082 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-18 +CPD-14082 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-18 +CPD-14082 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14083 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-14083 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-14083 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14086 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14086 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14086 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-18 +CPD-14087 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-14087 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-14087 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-18 +CPD-14088 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14088 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14088 InChIKey UOJPTUWXHXNLDB-SNVBAGLBSA-K Marvin 26.1 7 2026-09-18 +CPD-14089 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14089 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14089 InChIKey UOJPTUWXHXNLDB-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 +CPD-14090 SMILE [NH3+][C@@H](CCCCN=C([O-])[C@H]1CCC=N1)C([O-])=O C11H18N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14090 InChI InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/p-1/t8-,9+/m0/s1 C11H18N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14090 InChIKey HFVPBQOSFYXKQZ-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 +CPD-14091 SMILE C[NH+]1CCC=C1c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +CPD-14091 InChI InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +CPD-14091 InChIKey TVKHGXPZBZKXFM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14092 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14092 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14092 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14093 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-14093 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-14093 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-18 +CPD-14094 SMILE [O-]C(=O)CCC(=O)c1cccnc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-14094 InChI InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-14094 InChIKey JGSUNMCABQUBOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14095 SMILE C[NH2+]\C=C\CC(=O)c1cccnc1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14095 InChI InChI=1S/C10H12N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2-4,6-8,11H,5H2,1H3/p+1/b6-3+ C10H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14095 InChIKey WHAUNCLSZCNCTE-ZZXKWVIFSA-O Marvin 26.1 7 2026-09-18 +CPD-14096 SMILE Oc1ccc(cn1)C(=O)CCC([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-14096 InChI InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-14096 InChIKey OMAJIMAYOJBLJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14097 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C11H25N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-14097 InChI InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/p+1/t8-,9+/m1/s1 C11H25N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-14097 InChIKey AOOVWOOUTNDWMA-BDAKNGLRSA-O Marvin 26.1 7 2026-09-18 +CPD-14098 SMILE C[C@H](CC=O)[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H23N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-14098 InChI InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1 C12H23N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-14098 InChIKey OCTWUEBQDSGHFM-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +CPD-14100 SMILE O=CCCC(=O)c1cccnc1 C9H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14100 InChI InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C9H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14100 InChIKey CFONOJVUTZAMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14101 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14101 InChI InChI=1S/C10H14N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14101 InChIKey IZVCFYFIGFBPBL-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +CPD-14102 SMILE OCc1ccco1 C5H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-14102 InChI InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 C5H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-14102 InChIKey XPFVYQJUAUNWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14103 SMILE OCc1ccc(o1)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14103 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14103 InChIKey PCSKKIUURRTAEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14104 SMILE [O-]C(=O)c1ccc(C=O)o1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14104 InChI InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14104 InChIKey SHNRXUWGUKDPMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14105 SMILE [O-]C(=O)c1ccc(o1)C([O-])=O C6H2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-14105 InChI InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C6H2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-14105 InChIKey CHTHALBTIRVDBM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC(=O)O1 C26H33N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14109 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-12,14,18-20,24,36-37H,4-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14109 InChIKey INLPMDVWMSUUGE-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +CPD-14112 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)CCC([O-])=O C26H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14112 InChI InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14112 InChIKey QYHKIXYHXCJHTR-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 +CPD-14114 SMILE O[C@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1 C15H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-14114 InChI InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2/t13-,15+/m0/s1 C15H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-14114 InChIKey YOSDNAMJVOLJKI-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 +CPD-14115 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-14115 InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C15H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-14115 InChIKey ADFCQWZHKCXPAJ-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 +CPD-14116 SMILE OCC(=O)[C@@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14116 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t7-,8-,10-,11-,12-,13-/m1/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14116 InChIKey CPZOFDVOYWJRNZ-IOJHDDLYSA-K Marvin 26.1 7 2026-09-18 +CPD-14117 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14117 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7-,8-,10-,11-,12-,13-/m1/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14117 InChIKey DPJKHFICSGCNIR-GFIXSNHQSA-K Marvin 26.1 7 2026-09-18 +CPD-14118 SMILE CN1c2[nH]c([O-])nc2C(=O)N(C)C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14118 InChI InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14118 InChIKey OTSBKHHWSQYEHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14119 SMILE CN1C([O-])=Nc2[nH]c([O-])nc2C1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-14119 InChI InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-14119 InChIKey QFDRTQONISXGJA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14120 SMILE O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-14120 InChI InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-14120 InChIKey GZYCZKBRQBKGJW-FSZQNWAESA-N Marvin 26.1 7 2026-09-18 +CPD-14122 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-14122 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-14122 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-18 +CPD-14123 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-18 +CPD-14123 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-18 +CPD-14123 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-18 +CPD-14125 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-18 +CPD-14125 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-18 +CPD-14125 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-18 +CPD-14126 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-18 +CPD-14126 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-18 +CPD-14126 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-18 +CPD-14127 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-14127 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-14127 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 +CPD-14128 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H28N3O7 3 Marvin 26.1 7 2026-09-18 +CPD-14128 InChI InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H28N3O7 3 Marvin 26.1 7 2026-09-18 +CPD-14128 InChIKey AWRLKTYNEGEURZ-JCLMPDJQSA-Q Marvin 26.1 7 2026-09-18 +CPD-14129 SMILE Nc1ccc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-14129 InChI InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-14129 InChIKey NFPYJDZQOKCYIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14130 SMILE CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-14130 InChI InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10?/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-14130 InChIKey YVCUGZBVCHODNB-JEUQWKINSA-N Marvin 26.1 7 2026-09-18 +CPD-14131 SMILE [NH3+]\C(=C\C=C(\C=O)C([O-])=O)C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-14131 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)2-1-4(3-9)6(10)11/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b4-1-,5-2+ C7H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-14131 InChIKey DFTXITSJQUCPBX-AGRHYVPTSA-M Marvin 26.1 7 2026-09-18 +CPD-14132 SMILE CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-14132 InChI InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10?/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-14132 InChIKey YVCUGZBVCHODNB-JEUQWKINSA-N Marvin 26.1 7 2026-09-18 +CPD-14133 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD-14133 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD-14133 InChIKey SZKXTJUOKARGIY-MTKBYBFRSA-J Marvin 26.1 7 2026-09-18 +CPD-14135 SMILE Nc1ccc(O)cc1O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14135 InChI InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14135 InChIKey ROCVGJLXIARCAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14136 SMILE [O-]C(=O)c1ccc(nc1)C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-14136 InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-14136 InChIKey LVPMIMZXDYBCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14137 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H30N4O6 4 Marvin 26.1 7 2026-09-18 +CPD-14137 InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H30N4O6 4 Marvin 26.1 7 2026-09-18 +CPD-14137 InChIKey SYJXFKPQNSDJLI-HKEUSBCWSA-R Marvin 26.1 7 2026-09-18 +CPD-14138 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +CPD-14138 InChI InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +CPD-14138 InChIKey NZCOZAMBHLSNDW-HNDNCJINSA-Q Marvin 26.1 7 2026-09-18 +CPD-14139 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +CPD-14139 InChI InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +CPD-14139 InChIKey MOWMHIINUAQFMU-DNBVWFFRSA-R Marvin 26.1 7 2026-09-18 +CPD-14140 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +CPD-14140 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +CPD-14140 InChIKey XEQLFNPSYWZPOW-SVRMBHBBSA-Q Marvin 26.1 7 2026-09-18 +CPD-14141 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +CPD-14141 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +CPD-14141 InChIKey PGBHMTALBVVCIT-VZXHOKRSSA-T Marvin 26.1 7 2026-09-18 +CPD-14142 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +CPD-14142 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 +CPD-14142 InChIKey PGBHMTALBVVCIT-VCIWKGPPSA-T Marvin 26.1 7 2026-09-18 +CPD-14143 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14143 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14143 InChIKey NSKGQURZWSPSBC-VVPCINPTSA-R Marvin 26.1 7 2026-09-18 +CPD-14144 SMILE Oc1ccccc1-c1ccccc1O C12H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-14144 InChI InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-14144 InChIKey IMHDGJOMLMDPJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14147 SMILE CCCc1ccccc1O C9H12O 0 Marvin 26.1 7 2026-09-18 +CPD-14147 InChI InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +CPD-14147 InChIKey LCHYEKKJCUJAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14149 SMILE CCCC(=O)\C=C/C=C(\O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14149 InChI InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1/b5-3-,8-6- C9H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14149 InChIKey XUNCLPUITPERRV-NIOMPZRHSA-M Marvin 26.1 7 2026-09-18 +CPD-14150 SMILE CC(C)c1ccccc1O C9H12O 0 Marvin 26.1 7 2026-09-18 +CPD-14150 InChI InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 +CPD-14150 InChIKey CRBJBYGJVIBWIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14151 SMILE CC(C)c1cccc(O)c1O C9H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-14151 InChI InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-14151 InChIKey XLZHGKDRKSKCAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14152 SMILE N=C1C=CC=CC1=O C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-14152 InChI InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-14152 InChIKey PEARLFKWERPXDA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14153 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-18 +CPD-14153 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-18 +CPD-14153 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-18 +CPD-14154 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-18 +CPD-14154 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-18 +CPD-14154 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-18 +CPD-14155 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-18 +CPD-14155 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-18 +CPD-14155 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-18 +CPD-14156 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H24N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-14156 InChI InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H24N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-14156 InChIKey NINNJPOSRPHVPI-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 +CPD-14157 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O C21H46N5O11 5 Marvin 26.1 7 2026-09-18 +CPD-14157 InChI InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 C21H46N5O11 5 Marvin 26.1 7 2026-09-18 +CPD-14157 InChIKey XZNUGFQTQHRASN-XQENGBIVSA-S Marvin 26.1 7 2026-09-18 +CPD-14158 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-18 +CPD-14158 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-18 +CPD-14158 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-18 +CPD-14159 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C19H42N6O11 4 Marvin 26.1 7 2026-09-18 +CPD-14159 InChI InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O11 4 Marvin 26.1 7 2026-09-18 +CPD-14159 InChIKey XCSTZNJIQFIVPE-FQSMHNGLSA-R Marvin 26.1 7 2026-09-18 +CPD-14160 SMILE [NH3+][C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]1O C19H40N5O11 3 Marvin 26.1 7 2026-09-18 +CPD-14160 InChI InChI=1S/C19H37N5O11/c20-5-1-6(21)16(14(29)15(5)34-17-7(22)2-8(26)9(3-25)32-17)35-18-13(28)11(23)12(27)10(33-18)4-31-19(24)30/h5-18,25-29H,1-4,20-23H2,(H2,24,30)/p+3/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H40N5O11 3 Marvin 26.1 7 2026-09-18 +CPD-14160 InChIKey SKEYIZNDTHRXMS-PBSUHMDJSA-Q Marvin 26.1 7 2026-09-18 +CPD-14161 SMILE [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)O1 C18H42N5O8 5 Marvin 26.1 7 2026-09-18 +CPD-14161 InChI InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O8 5 Marvin 26.1 7 2026-09-18 +CPD-14161 InChIKey JJCQSGDBDPYCEO-XVZSLQNASA-S Marvin 26.1 7 2026-09-18 +CPD-14162 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H48N6O10 4 Marvin 26.1 7 2026-09-18 +CPD-14162 InChI InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+4/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 C22H48N6O10 4 Marvin 26.1 7 2026-09-18 +CPD-14162 InChIKey MKKYBZZTJQGVCD-XTCKQBCOSA-R Marvin 26.1 7 2026-09-18 +CPD-14164 SMILE Oc1cccc(c1O)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-14164 InChI InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-14164 InChIKey AIEZFWSIZQLXEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14165 SMILE O\C(=C/C=C/C(=O)c1cccc(O)c1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-14165 InChI InChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6- C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-14165 InChIKey JFQLMGJVLFOTFW-QXYPORFMSA-M Marvin 26.1 7 2026-09-18 +CPD-14166 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-18 +CPD-14166 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-18 +CPD-14166 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 +CPD-14167 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-18 +CPD-14167 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-18 +CPD-14167 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 +CPD-14168 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-18 +CPD-14168 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-18 +CPD-14168 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-18 +CPD-14169 SMILE Oc1ccc(O)c(c1)-c1ccccc1 C12H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-14169 InChI InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-14169 InChIKey XCZKKZXWDBOGPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14170 SMILE CCc1ccccc1O C8H10O 0 Marvin 26.1 7 2026-09-18 +CPD-14170 InChI InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +CPD-14170 InChIKey IXQGCWUGDFDQMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14171 SMILE CCC(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-14171 InChI InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-14171 InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14172 SMILE CC(C)(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-14172 InChI InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-14172 InChIKey WJQOZHYUIDYNHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14173 SMILE [O-]C(=[NH2+])NCNC([O-])=O C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14173 InChI InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14173 InChIKey HEQOQFYJHRGZCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14174 SMILE [NH3+]CNC([O-])=[NH2+] C2H8N3O 1 Marvin 26.1 7 2026-09-18 +CPD-14174 InChI InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C2H8N3O 1 Marvin 26.1 7 2026-09-18 +CPD-14174 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14175 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C29H60N5O18 5 Marvin 26.1 7 2026-09-18 +CPD-14175 InChI InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C29H60N5O18 5 Marvin 26.1 7 2026-09-18 +CPD-14175 InChIKey DBLVDAUGBTYDFR-SWMBIRFSSA-S Marvin 26.1 7 2026-09-18 +CPD-14176 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O13 5 Marvin 26.1 7 2026-09-18 +CPD-14176 InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O13 5 Marvin 26.1 7 2026-09-18 +CPD-14176 InChIKey BRSBFYLXCMGALM-CDEWKRIDSA-S Marvin 26.1 7 2026-09-18 +CPD-14177 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-18 +CPD-14177 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-18 +CPD-14177 InChIKey UOZODPSAJZTQNH-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 +CPD-14178 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 +CPD-14178 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 +CPD-14178 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-18 +CPD-14180 SMILE CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14180 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14180 InChIKey UNOCSJVDJYDPTN-XSSZXYGBSA-N Marvin 26.1 7 2026-09-18 +CPD-14185 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C17H36N3O11 3 Marvin 26.1 7 2026-09-18 +CPD-14185 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H36N3O11 3 Marvin 26.1 7 2026-09-18 +CPD-14185 InChIKey QTUJBJINYXOXOU-VVPCINPTSA-Q Marvin 26.1 7 2026-09-18 +CPD-14186 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H48N4O16 2 Marvin 26.1 7 2026-09-18 +CPD-14186 InChI InChI=1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+2/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H48N4O16 2 Marvin 26.1 7 2026-09-18 +CPD-14186 InChIKey BTGHERUFBGVQJR-KVQCZYKRSA-P Marvin 26.1 7 2026-09-18 +CPD-14187 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H47N4O15 3 Marvin 26.1 7 2026-09-18 +CPD-14187 InChI InChI=1S/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+3/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H47N4O15 3 Marvin 26.1 7 2026-09-18 +CPD-14187 InChIKey VCHIDEKSPVNIGR-VZXHOKRSSA-Q Marvin 26.1 7 2026-09-18 +CPD-14188 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]1O C23H46N4O15 4 Marvin 26.1 7 2026-09-18 +CPD-14188 InChI InChI=1S/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H46N4O15 4 Marvin 26.1 7 2026-09-18 +CPD-14188 InChIKey CRRIWJLXIQKIRW-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 +CPD-14189 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]1O C17H35N3O14P 1 Marvin 26.1 7 2026-09-18 +CPD-14189 InChI InChI=1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+1/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H35N3O14P 1 Marvin 26.1 7 2026-09-18 +CPD-14189 InChIKey IEKDKSCVBGZPST-VVPCINPTSA-O Marvin 26.1 7 2026-09-18 +CPD-14191 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)C1O C26H49N6O15 1 Marvin 26.1 7 2026-09-18 +CPD-14191 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17?,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-18 +CPD-14191 InChIKey YGLNWHGPOZHVMV-NFQIMPJESA-O Marvin 26.1 7 2026-09-18 +CPD-14193 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +CPD-14193 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 +CPD-14193 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-18 +CPD-14195 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-14195 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-14195 InChIKey YIKKMWSQVKJCOP-ABXCMAEBSA-N Marvin 26.1 7 2026-09-18 +CPD-14196 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14196 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14196 InChIKey NSKGQURZWSPSBC-FEIQWUCZSA-R Marvin 26.1 7 2026-09-18 +CPD-14197 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H46N5O13 3 Marvin 26.1 7 2026-09-18 +CPD-14197 InChI InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C22H46N5O13 3 Marvin 26.1 7 2026-09-18 +CPD-14197 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-Q Marvin 26.1 7 2026-09-18 +CPD-14198 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C=C3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-14198 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h16-18,20-24,28H,6-15H2,1-5H3/t18-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-14198 InChIKey YYRXEPHIVZZZRW-BSXOSYDZSA-N Marvin 26.1 7 2026-09-18 +CPD-14199 SMILE CC(C)CCC[C@@H](C)C1CCC2[C@@]34O[C@@H]3CC3C[C@@H](O)CC[C@]3(C)C4CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-14199 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19?,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-14199 InChIKey JUEGMZBKIWIYAP-AIHIOHONSA-N Marvin 26.1 7 2026-09-18 +CPD-142 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-142 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-142 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14200 SMILE C[C@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 +CPD-14200 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C15H22 0 Marvin 26.1 7 2026-09-18 +CPD-14200 InChIKey VMYXUZSZMNBRCN-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 +CPD-14201 SMILE C[C@@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 +CPD-14201 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m0/s1 C15H22 0 Marvin 26.1 7 2026-09-18 +CPD-14201 InChIKey VMYXUZSZMNBRCN-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-14202 SMILE C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-14202 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-14202 InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N Marvin 26.1 7 2026-09-18 +CPD-14203 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-14203 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-14203 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-18 +CPD-14205 SMILE C\C(=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14205 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14205 InChIKey UQKJYLOHHMRSFE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 +CPD-14206 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O C18H39N4O10 3 Marvin 26.1 7 2026-09-18 +CPD-14206 InChI InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O10 3 Marvin 26.1 7 2026-09-18 +CPD-14206 InChIKey LKKVGKXCMYHKSL-QVNYEEQUSA-Q Marvin 26.1 7 2026-09-18 +CPD-14207 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C17H35N3O11 2 Marvin 26.1 7 2026-09-18 +CPD-14207 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17H35N3O11 2 Marvin 26.1 7 2026-09-18 +CPD-14207 InChIKey BIVUTZYWJNTGDG-GTMVCPGISA-P Marvin 26.1 7 2026-09-18 +CPD-14208 SMILE CC(O)[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O C18H37N3O11 2 Marvin 26.1 7 2026-09-18 +CPD-14208 InChI InChI=1S/C18H35N3O11/c1-4(22)14-11(26)10(25)8(21)17(30-14)31-15-5(19)2-6(20)16(13(15)28)32-18-12(27)9(24)7(23)3-29-18/h4-18,22-28H,2-3,19-21H2,1H3/p+2/t4?,5-,6+,7+,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18+/m0/s1 C18H37N3O11 2 Marvin 26.1 7 2026-09-18 +CPD-14208 InChIKey AMZLXMARJVOBPW-ZMIZJJJXSA-P Marvin 26.1 7 2026-09-18 +CPD-14209 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C20H43N4O10 3 Marvin 26.1 7 2026-09-18 +CPD-14209 InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H43N4O10 3 Marvin 26.1 7 2026-09-18 +CPD-14209 InChIKey BRZYSWJRSDMWLG-CAXSIQPQSA-Q Marvin 26.1 7 2026-09-18 +CPD-1421 SMILE Cc1ccccc1C C8H10 0 Marvin 26.1 7 2026-09-18 +CPD-1421 InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 +CPD-1421 InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14210 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O9 5 Marvin 26.1 7 2026-09-18 +CPD-14210 InChI InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O9 5 Marvin 26.1 7 2026-09-18 +CPD-14210 InChIKey WYJSPPYVEJPMJA-DJWUNRQOSA-S Marvin 26.1 7 2026-09-18 +CPD-14211 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14211 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14211 InChIKey XUFIWSHGXVLULG-IDLVJFIQSA-S Marvin 26.1 7 2026-09-18 +CPD-14212 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14212 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9+,10-,11+,12-,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14212 InChIKey XUFIWSHGXVLULG-BSBKYKEKSA-S Marvin 26.1 7 2026-09-18 +CPD-14213 SMILE C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14213 InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14213 InChIKey CEAZRRDELHUEMR-CAMVTXANSA-S Marvin 26.1 7 2026-09-18 +CPD-14214 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C19H41N4O10 3 Marvin 26.1 7 2026-09-18 +CPD-14214 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H41N4O10 3 Marvin 26.1 7 2026-09-18 +CPD-14214 InChIKey HFLKNINDVFJPQT-ZFAMMYHGSA-Q Marvin 26.1 7 2026-09-18 +CPD-14215 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O9 5 Marvin 26.1 7 2026-09-18 +CPD-14215 InChI InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O9 5 Marvin 26.1 7 2026-09-18 +CPD-14215 InChIKey YQGZDAPJXRYYLX-ZFAMMYHGSA-S Marvin 26.1 7 2026-09-18 +CPD-14216 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14216 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-14216 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-18 +CPD-14217 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O C19H42N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14217 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-17(13(28)16(19)23-2)32-14-6(21)3-7(22)15(12(14)27)33-18-11(26)10(25)9(24)8(4-20)31-18/h6-18,23-29H,3-5,20-22H2,1-2H3/p+4/t6-,7+,8-,9-,10+,11-,12-,13-,14+,15-,16-,17-,18-,19+/m1/s1 C19H42N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14217 InChIKey RHRAMPXHWHSKQB-GGEUKFTFSA-R Marvin 26.1 7 2026-09-18 +CPD-14218 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O C20H44N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14218 InChI InChI=1S/C20H40N4O10/c1-6(21)14-10(26)9(25)11(27)19(32-14)34-16-8(23)4-7(22)15(12(16)28)33-18-13(29)17(24-3)20(2,30)5-31-18/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6?,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1 C20H44N4O10 4 Marvin 26.1 7 2026-09-18 +CPD-14218 InChIKey ABCLPPNEPBAKRL-YVAQTOMNSA-R Marvin 26.1 7 2026-09-18 +CPD-14219 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O7 4 Marvin 26.1 7 2026-09-18 +CPD-14219 InChI InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H32N4O7 4 Marvin 26.1 7 2026-09-18 +CPD-14219 InChIKey BYPFOZNNHPOWJK-IXMAVWSQSA-R Marvin 26.1 7 2026-09-18 +CPD-1422 SMILE Cc1ccc(C)cc1 C8H10 0 Marvin 26.1 7 2026-09-18 +CPD-1422 InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 +CPD-1422 InChIKey URLKBWYHVLBVBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14220 SMILE CCCCCCCCCCCCCCCCCC=C C19H38 0 Marvin 26.1 7 2026-09-18 +CPD-14220 InChI InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3 C19H38 0 Marvin 26.1 7 2026-09-18 +CPD-14220 InChIKey NHLUYCJZUXOUBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14221 SMILE CC(C)CCCCCCCCCCCCCCCC=C C20H40 0 Marvin 26.1 7 2026-09-18 +CPD-14221 InChI InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3 C20H40 0 Marvin 26.1 7 2026-09-18 +CPD-14221 InChIKey MIFZKKJXDFCYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14222 SMILE CCC(C)CCCCCCCCCCCCCCC=C C20H40 0 Marvin 26.1 7 2026-09-18 +CPD-14222 InChI InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3 C20H40 0 Marvin 26.1 7 2026-09-18 +CPD-14222 InChIKey NRDJNVMOHMXHHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14223 SMILE CCCCCCCCCCCCCCCC=C C17H34 0 Marvin 26.1 7 2026-09-18 +CPD-14223 InChI InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3 C17H34 0 Marvin 26.1 7 2026-09-18 +CPD-14223 InChIKey ADOBXTDBFNCOBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14225 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-14225 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-14225 InChIKey YSMODUONRAFBET-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 +CPD-14226 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-14226 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-14226 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 +CPD-14227 SMILE CCCCCCCCCCCCCC=C C15H30 0 Marvin 26.1 7 2026-09-18 +CPD-14227 InChI InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3 C15H30 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-4/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1 C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14256 InChIKey XKBQJSBUHZIVDD-SKYXNNIUSA-J Marvin 26.1 7 2026-09-18 +CPD-14257 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 +CPD-14257 InChI InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-5/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1 C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 +CPD-14257 InChIKey YKMPJLRXZZMPEK-PTNPFIJJSA-I Marvin 26.1 7 2026-09-18 +CPD-14258 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-18 +CPD-14258 InChI InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-8/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101-,102+,103-,104-,105-/m1/s1 C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-18 +CPD-14258 InChIKey YGYQMWIRLGPSQQ-BRXZKMRRSA-F Marvin 26.1 7 2026-09-18 +CPD-14259 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C111H175N7O41P2 -8 Marvin 26.1 7 2026-09-18 +CPD-14259 InChI InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-8/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105+,106-,107-,108-,109+,110-,111+/m1/s1 C111H175N7O41P2 -8 Marvin 26.1 7 2026-09-18 +CPD-14259 InChIKey UNWLHBGOABGYBQ-DZBHWJKISA-F Marvin 26.1 7 2026-09-18 +CPD-14260 SMILE CCCCCCCC\C=C\CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14260 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C18H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14260 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 +CPD-14261 SMILE CC(CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 +CPD-14261 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+ C31H52 0 Marvin 26.1 7 2026-09-18 +CPD-14261 InChIKey FJYZTSTYDFHWJY-PFRWBQKDSA-N Marvin 26.1 7 2026-09-18 +CPD-14262 SMILE CC(CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 +CPD-14262 InChI InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+ C32H54 0 Marvin 26.1 7 2026-09-18 +CPD-14262 InChIKey YIERDWVPDSIPLW-PTFXNVDKSA-N Marvin 26.1 7 2026-09-18 +CPD-14263 SMILE CC(CC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-18 +CPD-14263 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16-,28-17+,29-21+,30-22- C31H52 0 Marvin 26.1 7 2026-09-18 +CPD-14263 InChIKey ANCCRFGXJYBRIW-HONCBSOGSA-N Marvin 26.1 7 2026-09-18 +CPD-14264 SMILE CC(CC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-18 +CPD-14264 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15-,28-16+,29-19+,30-20- C32H54 0 Marvin 26.1 7 2026-09-18 +CPD-14264 InChIKey LYHFPFHWBXEUPX-UUAIHUMISA-N Marvin 26.1 7 2026-09-18 +CPD-14266 SMILE CCCCCCCCCCCCC\C=C/CCCCCCCC C23H46 0 Marvin 26.1 7 2026-09-18 +CPD-14266 InChI InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- C23H46 0 Marvin 26.1 7 2026-09-18 +CPD-14266 InChIKey IGOWHGRNPLFNDJ-ZPHPHTNESA-N Marvin 26.1 7 2026-09-18 +CPD-14267 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC=O C24H46O 0 Marvin 26.1 7 2026-09-18 +CPD-14267 InChI InChI=1S/C24H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9- C24H46O 0 Marvin 26.1 7 2026-09-18 +CPD-14267 InChIKey FOJRCTPWZIJOIP-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +CPD-14268 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O C24H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14268 InChI InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9- C24H45O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14268 InChIKey GWHCXVQVJPWHRF-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-14269 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14269 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14269 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 +CPD-14270 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-14270 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32(33)34-31-29-27-25-23-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-14270 InChIKey GFFYHZLIDINABP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14271 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14271 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14271 InChIKey FYBVHNZJDVUVLJ-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 +CPD-14273 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14273 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14273 InChIKey JJSJTIWFKNSCHC-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 +CPD-14274 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14274 InChI InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14274 InChIKey VOMUIFOBQMYJPJ-CPIGOPAHSA-I Marvin 26.1 7 2026-09-18 +CPD-14275 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14275 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29-,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14275 InChIKey KNSVYMFEJLUJST-AFMYZWIISA-I Marvin 26.1 7 2026-09-18 +CPD-14276 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14276 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31-,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14276 InChIKey VNJQSRVXTRJVAZ-ZUIQSSPPSA-I Marvin 26.1 7 2026-09-18 +CPD-14277 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14277 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14277 InChIKey QIBKBVRVOFIKLN-YSOWJFSKSA-I Marvin 26.1 7 2026-09-18 +CPD-14278 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14278 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36-,40-,41-,42+,46-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14278 InChIKey GBMJOTOUUWGTIA-CSLACTSSSA-I Marvin 26.1 7 2026-09-18 +CPD-14280 SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14280 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14280 InChIKey ROOFWBIMBMJYGA-DSAUMYHJSA-I Marvin 26.1 7 2026-09-18 +CPD-14281 SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14281 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14281 InChIKey KRTIFNFQCJTGMV-DYAVHEMFSA-I Marvin 26.1 7 2026-09-18 +CPD-14282 SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14282 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14282 InChIKey UVJKZCSQLMWPMV-LQJAWXTISA-I Marvin 26.1 7 2026-09-18 +CPD-14283 SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14283 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14283 InChIKey GGUUXBBWTGIIGE-KESUDTCVSA-I Marvin 26.1 7 2026-09-18 +CPD-14289 SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C33H56 0 Marvin 26.1 7 2026-09-18 +CPD-14289 InChI InChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24,28-31H,1-2,4,11,14,16-21,23H2,3,5-10,12H3/b24-22+,27-15+ C33H56 0 Marvin 26.1 7 2026-09-18 +CPD-14289 InChIKey GUAPAZWRZCOQGT-JQUYWNEBSA-N Marvin 26.1 7 2026-09-18 +CPD-14291 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14291 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36?,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14291 InChIKey ZDRKXADSROCWCG-LURPFOQRSA-I Marvin 26.1 7 2026-09-18 +CPD-14292 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14292 InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14292 InChIKey DPUOLQHDNGRHBS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-14293 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14293 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14293 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 +CPD-14295 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14295 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32+,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66+,67+,68-,69+,70-,71-/m1/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14295 InChIKey ZFCXXZJITFLNKV-BRIMUYPFSA-J Marvin 26.1 7 2026-09-18 +CPD-14296 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14296 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-75-67(79-63(15)83)74(66(61(13)94-75)78-62(14)82)98-77-72(88)70(86)73(65(49-81)96-77)97-76-71(87)69(85)68(84)64(48-80)95-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73+,74+,75-,76-,77-/m1/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14296 InChIKey YLBMEMMUCQFJPH-QOXIPRKZSA-J Marvin 26.1 7 2026-09-18 +CPD-14297 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14297 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32+,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66-,67+,68-,69+,70-,71-/m1/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14297 InChIKey ZFCXXZJITFLNKV-HJVXFRPISA-J Marvin 26.1 7 2026-09-18 +CPD-14298 SMILE [O-]C(=O)C(=O)\C=C\CC(=O)c1ccccc1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14298 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+ C12H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14298 InChIKey QPGAZPBFRAAJBD-XBXARRHUSA-M Marvin 26.1 7 2026-09-18 +CPD-143 SMILE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O C3H5N3O9 0 Marvin 26.1 7 2026-09-18 +CPD-143 InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C3H5N3O9 0 Marvin 26.1 7 2026-09-18 +CPD-143 InChIKey SNIOPGDIGTZGOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14300 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14300 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14300 InChIKey ASKKPQKSCFYPPP-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 +CPD-14301 SMILE CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14301 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14301 InChIKey UNOCSJVDJYDPTN-FWWHASMVSA-N Marvin 26.1 7 2026-09-18 +CPD-14303 SMILE C[NH2+][C@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14303 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14303 InChIKey GDFAOVXKHJXLEI-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +CPD-14304 SMILE CC1(C)[C@H]2CC(=O)[C@]1(C)C(=O)C2 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-14304 InChI InChI=1S/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3/t6-,10+ C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-14304 InChIKey PCEVUTCFZAQRKV-XGAOUMNUSA-N Marvin 26.1 7 2026-09-18 +CPD-14305 SMILE CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14305 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14305 InChIKey URJCZGFYOSRITQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-14306 SMILE CC1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14306 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6?,7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14306 InChIKey VRCGDJCVKWWRME-MLWJPKLSSA-M Marvin 26.1 7 2026-09-18 +CPD-14307 SMILE C[C@H]1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14307 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14307 InChIKey VRCGDJCVKWWRME-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +CPD-14308 SMILE C[C@@H]1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14308 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m1/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14308 InChIKey VRCGDJCVKWWRME-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 +CPD-14310 SMILE C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C35H56 0 Marvin 26.1 7 2026-09-18 +CPD-14310 InChI InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C35H56 0 Marvin 26.1 7 2026-09-18 +CPD-14310 InChIKey JNKLTDAEXGOBGE-NLSUEFBUSA-N Marvin 26.1 7 2026-09-18 +CPD-14311 SMILE C[C@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1 C35H58O 0 Marvin 26.1 7 2026-09-18 +CPD-14311 InChI InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30+,32+,33-,34+,35-/m1/s1 C35H58O 0 Marvin 26.1 7 2026-09-18 +CPD-14311 InChIKey XKBZJGQFALBSTF-ZCSSEQLUSA-N Marvin 26.1 7 2026-09-18 +CPD-14312 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-14312 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-14312 InChIKey BGVUIJDZTQIJIO-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +CPD-14317 SMILE CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-14317 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-14317 InChIKey PXDJXZJSCPSGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14318 SMILE [O-]C1=NC(=C\C1=C1/C([O-])=[NH+]c2ccccc12)c1c[nH]c2ccccc12 C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14318 InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/p-1/b18-13+ C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14318 InChIKey OJUJNNKCVPCATE-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 +CPD-14319 SMILE Oc1ccc2[nH]cc(-c3cc(c([nH]3)C([O-])=O)-c3c[nH]c4ccccc34)c2c1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14319 InChI InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14319 InChIKey HNIIMOJBRIPGHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14320 SMILE [O-]C(=O)c1[nH]c(cc1-c1c[nH]c2ccccc12)-c1c[nH]c2ccccc12 C21H14N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14320 InChI InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1 C21H14N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14320 InChIKey SFLGFRJGKHRRID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14321 SMILE Oc1ccc2[nH]cc(C3=NC(=O)C(=C3)c3c[nH]c4ccccc34)c2c1 C20H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-14321 InChI InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H C20H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-14321 InChIKey AEUPUFUMWGIQGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14322 SMILE O=C1N=C(C=C1c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 C20H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-14322 InChI InChI=1S/C20H13N3O/c24-20-14(15-10-21-17-7-3-1-5-12(15)17)9-19(23-20)16-11-22-18-8-4-2-6-13(16)18/h1-11,21-22H C20H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-14322 InChIKey FJERIADMHRRYAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14323 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccccc12 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14323 InChI InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14323 InChIKey YNGCGCMGWQFYIK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14324 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccc(O)cc12 C21H14N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14324 InChI InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)/p-1 C21H14N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14324 InChIKey AVEFAUDTSHGJQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14325 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-14325 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-14325 InChIKey XFTRTWQBIOMVPK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14328 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14328 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14328 InChIKey QPRQNCDEPWLQRO-GQSKFBJNSA-N Marvin 26.1 7 2026-09-18 +CPD-14329 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14329 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14329 InChIKey QPRQNCDEPWLQRO-NIKQCJNBSA-N Marvin 26.1 7 2026-09-18 +CPD-14330 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=O C20H26O 0 Marvin 26.1 7 2026-09-18 +CPD-14330 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-18 +CPD-14330 InChIKey QHNVWXUULMZJKD-IOUUIBBYSA-N Marvin 26.1 7 2026-09-18 +CPD-14331 SMILE C[C@@H]1CCC(C)(C)C(\C=C\C(\C)=C\C=C/C(/C)=C/C=O)=C1C C21H30O 0 Marvin 26.1 7 2026-09-18 +CPD-14331 InChI InChI=1S/C21H30O/c1-16(8-7-9-17(2)13-15-22)10-11-20-19(4)18(3)12-14-21(20,5)6/h7-11,13,15,18H,12,14H2,1-6H3/b9-7-,11-10+,16-8+,17-13+/t18-/m1/s1 C21H30O 0 Marvin 26.1 7 2026-09-18 +CPD-14331 InChIKey CQQHREZJJCEPAW-BPYOLVTBSA-N Marvin 26.1 7 2026-09-18 +CPD-14332 SMILE CC(C)=CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 +CPD-14332 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 +CPD-14332 InChIKey MQCJHQBRIPSIKA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14334 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14334 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14334 InChIKey QPRQNCDEPWLQRO-ZCEAMUHZSA-N Marvin 26.1 7 2026-09-18 +CPD-14335 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14335 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-14335 InChIKey QPRQNCDEPWLQRO-IRVDFSNZSA-N Marvin 26.1 7 2026-09-18 +CPD-14337 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14337 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14337 InChIKey OBODKGDXEIUEIH-ZCEAMUHZSA-N Marvin 26.1 7 2026-09-18 +CPD-14338 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14338 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14338 InChIKey OBODKGDXEIUEIH-IRVDFSNZSA-N Marvin 26.1 7 2026-09-18 +CPD-14339 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14339 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14339 InChIKey OBODKGDXEIUEIH-NIKQCJNBSA-N Marvin 26.1 7 2026-09-18 +CPD-14340 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)C[C@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14340 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-14340 InChIKey OBODKGDXEIUEIH-GQSKFBJNSA-N Marvin 26.1 7 2026-09-18 +CPD-14342 SMILE C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C=C(C)CC[C@@]123 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14342 InChI InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14342 InChIKey BWAXOYJGXIEEOE-RGCMKSIDSA-N Marvin 26.1 7 2026-09-18 +CPD-14343 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-14343 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-14343 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +CPD-14344 SMILE Nc1cc(O)ccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-14344 InChI InChI=1S/C7H7NO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-14344 InChIKey DPELYVFAULJYNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14345 SMILE Nc1cc(ccc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14345 InChI InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14345 InChIKey UEALKTCRMBVTFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14347 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C33H37O15 -1 Marvin 26.1 7 2026-09-18 +CPD-14347 InChI InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C33H37O15 -1 Marvin 26.1 7 2026-09-18 +CPD-14347 InChIKey FANJWAKCIVIYMP-JYVXNHNOSA-M Marvin 26.1 7 2026-09-18 +CPD-14348 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C40H49O18 -1 Marvin 26.1 7 2026-09-18 +CPD-14348 InChI InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C40H49O18 -1 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CO[C@@H]([C@@H]1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O C40H56O18 0 Marvin 26.1 7 2026-09-18 +CPD-14350 InChI InChI=1S/C40H56O18/c1-14-22(42)10-20-8-19-9-21(37(52-7)36(49)31(44)15(2)41)38(35(48)29(19)34(47)28(20)30(14)43)58-26-12-23(32(45)17(4)54-26)56-25-11-24(33(46)16(3)53-25)57-27-13-40(6,51)39(50)18(5)55-27/h8,10,15-18,21,23-27,31-33,37-39,41-47,50-51H,9,11-13H2,1-7H3/t15-,16-,17-,18-,21+,23-,24-,25+,26+,27+,31+,32-,33+,37+,38+,39-,40+/m1/s1 C40H56O18 0 Marvin 26.1 7 2026-09-18 +CPD-14350 InChIKey RKLDIEYPAUHSIH-ZJQPTLEKSA-N Marvin 26.1 7 2026-09-18 +CPD-14351 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C47H61O21 -1 Marvin 26.1 7 2026-09-18 +CPD-14351 InChI 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InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-14384 InChIKey ZTALKMXOHWQNIA-LVMPZUNDSA-N Marvin 26.1 7 2026-09-18 +CPD-14385 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-14385 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-14385 InChIKey RIKWDZWVHUIUAM-SQGBXOFWSA-N Marvin 26.1 7 2026-09-18 +CPD-14386 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C1OC1\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-14386 InChI InChI=1S/C40H56O/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37-38(41-37)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ C40H56O 0 Marvin 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C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C([O-])=O C16H19NO4 0 Marvin 26.1 7 2026-09-18 +CPD-14389 InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 +CPD-14389 InChIKey GVGYEFKIHJTNQZ-RFQIPJPRSA-N Marvin 26.1 7 2026-09-18 +CPD-14390 SMILE CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[NH+]2C C18H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-14390 InChI InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/p+1/t13-,14+,15-,16+/m0/s1 C18H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-14390 InChIKey NMPOSNRHZIWLLL-XUWVNRHRSA-O Marvin 26.1 7 2026-09-18 +CPD-14392 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14392 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14392 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-18 +CPD-14393 SMILE CCCCCCCCC\C=C/CCCCC([O-])=O C16H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14393 InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/p-1/b11-10- C16H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14393 InChIKey NNNVXFKZMRGJPM-KHPPLWFESA-M Marvin 26.1 7 2026-09-18 +CPD-14394 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14394 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14394 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 +CPD-14396 SMILE CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14396 InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-/t16-,17+/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14396 InChIKey CCPPLLJZDQAOHD-GJGKEFFFSA-M Marvin 26.1 7 2026-09-18 +CPD-14397 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14397 InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-/t16-,17+/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14397 InChIKey CCPPLLJZDQAOHD-BEBBCNLGSA-M Marvin 26.1 7 2026-09-18 +CPD-144 SMILE OC[C@@H](CO[N+]([O-])=O)O[N+]([O-])=O C3H6N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-144 InChI InChI=1S/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2/t3-/m0/s1 C3H6N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-144 InChIKey GFVHBTOOPNJKLV-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-14400 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-14400 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-14400 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-18 +CPD-14401 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-14401 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-14401 InChIKey HKSHEXWQPGOEAT-ZKINDDDQSA-N Marvin 26.1 7 2026-09-18 +CPD-14402 SMILE C[C@@H]1[C@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-14402 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-14402 InChIKey HKSHEXWQPGOEAT-OODIPLFNSA-N Marvin 26.1 7 2026-09-18 +CPD-14404 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14404 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14404 InChIKey DJFXNRBQUUFIOS-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 +CPD-14405 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14405 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14405 InChIKey GFVFSXUAKLZOGC-NULWUIHISA-I Marvin 26.1 7 2026-09-18 +CPD-14406 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14406 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14406 InChIKey WQDZFNIBNFNRLF-XBLGNFGOSA-I Marvin 26.1 7 2026-09-18 +CPD-14407 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14407 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14407 InChIKey FJWJALRUNNZIBB-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 +CPD-14415 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-14415 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-14415 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +CPD-14416 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +CPD-14416 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +CPD-14416 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 +CPD-14417 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 +CPD-14417 InChI InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-7/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 +CPD-14417 InChIKey XGIYQBSRCUVADZ-RBZZARIASA-G Marvin 26.1 7 2026-09-18 +CPD-14419 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14419 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14419 InChIKey AUKMTTJFPKEFDQ-IVICTRQZSA-I Marvin 26.1 7 2026-09-18 +CPD-14420 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14420 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14420 InChIKey YJKOIKYLHSMLHC-ATRRWJJYSA-I Marvin 26.1 7 2026-09-18 +CPD-14422 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14422 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14422 InChIKey DFYFQQXXTCLFNG-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 +CPD-14423 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14423 InChI InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14423 InChIKey SLYKKQSPRFJDAF-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 +CPD-14424 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14424 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14424 InChIKey KIDYDCLNVXONEF-PYBSMVOOSA-I Marvin 26.1 7 2026-09-18 +CPD-14425 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14425 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14425 InChIKey HGVXUTAEZALTIG-HKHRKLHHSA-I Marvin 26.1 7 2026-09-18 +CPD-14426 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14426 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14426 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 +CPD-14427 SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-14427 InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-14427 InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14428 SMILE OC[C@H]1O[C@@H](Oc2c(O)ccc3C=CC(=O)Oc23)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14428 InChI InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14428 InChIKey MMPBHSBVPREJQC-GCJOFGIHSA-N Marvin 26.1 7 2026-09-18 +CPD-14429 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14429 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14429 InChIKey WNBCMONIPIJTSB-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 +CPD-14430 SMILE COc1c(O)ccc2C=CC(=O)Oc12 C10H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-14430 InChI InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-14430 InChIKey HAQWEMHXSIRYBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14431 SMILE OC[C@H]1O[C@@H](OC2=CC(=O)Oc3c(O)cccc23)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14431 InChI InChI=1S/C15H16O9/c16-5-9-11(19)12(20)13(21)15(23-9)22-8-4-10(18)24-14-6(8)2-1-3-7(14)17/h1-4,9,11-13,15-17,19-21H,5H2/t9-,11-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14431 InChIKey ZVNAIDGAINTZFZ-VWKSAYTASA-N Marvin 26.1 7 2026-09-18 +CPD-14432 SMILE CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14432 InChI InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14432 InChIKey CHVYGJMBUXUTSX-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +CPD-14434 SMILE OC[C@H]1O[C@@H](OC2=Cc3cccc(O)c3OC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14434 InChI InChI=1S/C15H16O9/c16-5-9-10(18)11(19)12(20)15(23-9)22-8-4-6-2-1-3-7(17)13(6)24-14(8)21/h1-4,9-12,15-20H,5H2/t9-,10-,11+,12-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14434 InChIKey VCIMNIQSJCTEII-BJIWRROBSA-N Marvin 26.1 7 2026-09-18 +CPD-14435 SMILE C\C=C(\C([O-])=O)C(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-14435 InChI InChI=1S/C6H6O5/c1-2-3(5(8)9)4(7)6(10)11/h2H,1H3,(H,8,9)(H,10,11)/p-2/b3-2+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-14435 InChIKey JGVXXBLZLMUBPB-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 +CPD-14436 SMILE CC(O)=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N C12H17N5O5 -4 Marvin 26.1 7 2026-09-18 +CPD-14436 InChI InChI=1S/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/p-4/t7-,8-/m0/s1 C12H17N5O5 -4 Marvin 26.1 7 2026-09-18 +CPD-14436 InChIKey KLQXKYZBJWERSF-YUMQZZPRSA-J Marvin 26.1 7 2026-09-18 +CPD-14437 SMILE CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C12H15N4O6 -5 Marvin 26.1 7 2026-09-18 +CPD-14437 InChI InChI=1S/C12H20N4O6/c1-6(17)15-7(2-4-9(13)18)11(20)16-8(12(21)22)3-5-10(14)19/h7-8H,2-5H2,1H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)(H,21,22)/p-5/t7-,8-/m0/s1 C12H15N4O6 -5 Marvin 26.1 7 2026-09-18 +CPD-14437 InChIKey KKQQDQHEOLWKFV-YUMQZZPRSA-I Marvin 26.1 7 2026-09-18 +CPD-14441 SMILE C\C=C\C(=O)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14441 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2+ C5H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14441 InChIKey IWARWSDDJHGZOW-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +CPD-14442 SMILE CC(O)\C=C(/O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14442 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h2-3,6-7H,1H3,(H,8,9)/p-1/b4-2- C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14442 InChIKey WGHYUNJQQDIHSV-RQOWECAXSA-M Marvin 26.1 7 2026-09-18 +CPD-14443 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-14443 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-14443 InChIKey DVTPRYHENFBCII-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 +CPD-14445 SMILE Cc1cc(CSC(=[NH2+])NC(N)=[NH2+])c(C)cc1CSC(=[NH2+])NC(N)=[NH2+] C14H26N8S2 4 Marvin 26.1 7 2026-09-18 +CPD-14445 InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/p+4 C14H26N8S2 4 Marvin 26.1 7 2026-09-18 +CPD-14445 InChIKey UQMGTQSCMRRWFV-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD-14447 SMILE O\C(=C/C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14447 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3- C5H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14447 InChIKey VHTQQDXPNUTMNB-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +CPD-14450 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14450 InChI InChI=1S/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14450 InChIKey IOIRXYHMXCHGNR-JRAGNYAJSA-I Marvin 26.1 7 2026-09-18 +CPD-14451 SMILE CC\C=C\CC1=C(C)C(O)CC1=O C11H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14451 InChI InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+ C11H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-14451 InChIKey SVRKACAGHUZSGU-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +CPD-14452 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C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14455 InChI InChI=1S/C15H16O9/c16-5-10-11(18)12(19)13(20)15(24-10)23-9-3-6-1-2-7(17)4-8(6)22-14(9)21/h1-4,10-13,15-20H,5H2/t10-,11-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14455 InChIKey XLBKNDGYXFZZDS-ZHZXCYKASA-N Marvin 26.1 7 2026-09-18 +CPD-14456 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C22H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-14456 InChI InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C22H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-14456 InChIKey VJFUPGQZSXIULQ-XIGJTORUSA-N Marvin 26.1 7 2026-09-18 +CPD-14457 SMILE C[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14457 InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p-1/t11-,13+,17+/m0/s1 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14457 InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-M Marvin 26.1 7 2026-09-18 +CPD-14458 SMILE CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C20H26N3O 1 Marvin 26.1 7 2026-09-18 +CPD-14458 InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C20H26N3O 1 Marvin 26.1 7 2026-09-18 +CPD-14458 InChIKey VAYOSLLFUXYJDT-RDTXWAMCSA-O Marvin 26.1 7 2026-09-18 +CPD-14459 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14459 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14459 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 +CPD-14460 SMILE CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-14460 InChI InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1 C16H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-14460 InChIKey CATKRDCRCIXECQ-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +CPD-14461 SMILE OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14461 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-14461 InChIKey XHCADAYNFIFUHF-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 +CPD-14462 SMILE C[NH+]1C[C@@H](C[C@H]2[C@H]1CC1=CNc3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H37N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-14462 InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C33H37N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-14462 InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N Marvin 26.1 7 2026-09-18 +CPD-14463 SMILE Oc1ccc(cc1C[NH2+]CC([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-14463 InChI InChI=1S/C10H11NO5/c12-8-2-1-6(10(15)16)3-7(8)4-11-5-9(13)14/h1-3,11-12H,4-5H2,(H,13,14)(H,15,16)/p-1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-14463 InChIKey ZASGCNOMAYYQIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14464 SMILE C[C@@H]1C[C@H]2[C@@H](CC3=CNc4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +CPD-14464 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +CPD-14464 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-18 +CPD-14465 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14465 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14465 InChIKey FZMIVISXXWRICN-SKNXHYNKSA-O Marvin 26.1 7 2026-09-18 +CPD-14466 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +CPD-14466 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 +CPD-14466 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-18 +CPD-14467 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14467 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 +CPD-14467 InChIKey JUXRVSRUBIFVKE-CIGJXOAISA-O Marvin 26.1 7 2026-09-18 +CPD-14468 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14468 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14468 InChIKey GJSSYQDXZLZOLR-IMKJFWDFSA-O Marvin 26.1 7 2026-09-18 +CPD-14469 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc([C@H]2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14469 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14469 InChIKey OSICWVVWEXKSBD-LFAYTRTRSA-O Marvin 26.1 7 2026-09-18 +CPD-14471 SMILE CN1CC(C=O)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H16N2O 0 Marvin 26.1 7 2026-09-18 +CPD-14471 InChI InChI=1S/C16H16N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,9,13,15,17H,6,8H2,1H3/t13-,15-/m1/s1 C16H16N2O 0 Marvin 26.1 7 2026-09-18 +CPD-14471 InChIKey ZSVWAMUOHZSBLB-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 +CPD-14474 SMILE [NH3+][C@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14474 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14474 InChIKey UJOYFRCOTPUKAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +CPD-14477 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 C22H17ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-14477 InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-14477 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14478 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 +CPD-14478 InChI InChI=1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 +CPD-14478 InChIKey SCJZVZRWMAAWIK-IMWBZJKQSA-N Marvin 26.1 7 2026-09-18 +CPD-14479 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O10 0 Marvin 26.1 7 2026-09-18 +CPD-14479 InChI InChI=1S/C28H40O10/c1-12-20(36-15(4)30)11-21(33)28(9)22(12)24(34)18-10-19(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18-,19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 C28H40O10 0 Marvin 26.1 7 2026-09-18 +CPD-14479 InChIKey VWTJGLYGEBYALH-LNLYLEBQSA-N Marvin 26.1 7 2026-09-18 +CPD-14483 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14483 InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 +CPD-14483 InChIKey MPDGHEJMBKOTSU-VOPRYAMFSA-M Marvin 26.1 7 2026-09-18 +CPD-14485 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-14485 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22?,23-,24?,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-14485 InChIKey OTKNPGBTQXVJNH-DFRAZXLMSA-N Marvin 26.1 7 2026-09-18 +CPD-14486 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2CC=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14486 InChI InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14486 InChIKey JZFSMVXQUWRSIW-YHSIJDKQSA-M Marvin 26.1 7 2026-09-18 +CPD-14488 SMILE O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14488 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14488 InChIKey AEMOLEFTQBMNLQ-WAXACMCWSA-M Marvin 26.1 7 2026-09-18 +CPD-14490 SMILE O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14490 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14490 InChIKey AEMOLEFTQBMNLQ-BYHBOUFCSA-M Marvin 26.1 7 2026-09-18 +CPD-14491 SMILE CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-14491 InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-14491 InChIKey FVWJYYTZTCVBKE-ROUWMTJPSA-N Marvin 26.1 7 2026-09-18 +CPD-14492 SMILE CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C=O C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-14492 InChI InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-14492 InChIKey FELCJAPFJOPHSD-ROUWMTJPSA-N Marvin 26.1 7 2026-09-18 +CPD-14493 SMILE CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14493 InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/p-1/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14493 InChIKey QGJZLNKBHJESQX-FZFNOLFKSA-M Marvin 26.1 7 2026-09-18 +CPD-14494 SMILE C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-14494 InChI 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-1 Marvin 26.1 7 2026-09-18 +CPD-14537 InChI InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3/p-1 C17H13Cl2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14537 InChIKey AXIPUIQLQUNOCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14538 SMILE COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C([O-])=O C17H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14538 InChI InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)/p-1 C17H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14538 InChIKey XOKVHFNTYHPEHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14540 SMILE CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-14540 InChI InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-14540 InChIKey STJLVHWMYQXCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14541 SMILE 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InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16?/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14549 InChIKey LFTYTUAZOPRMMI-KDTDYEIWSA-J Marvin 26.1 7 2026-09-18 +CPD-14550 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 +CPD-14550 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 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0 Marvin 26.1 7 2026-09-18 +CPD-14658 InChIKey DLRIUVHQJRZTMZ-CQMYTRALSA-N Marvin 26.1 7 2026-09-18 +CPD-14659 SMILE C[C@H]1CCCC2=C1[C@H]1OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@H]1C2 C18H20O5 0 Marvin 26.1 7 2026-09-18 +CPD-14659 InChI InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1 C18H20O5 0 Marvin 26.1 7 2026-09-18 +CPD-14659 InChIKey KHSREFIWULNDAB-YCUBLIQYSA-N Marvin 26.1 7 2026-09-18 +CPD-14660 SMILE CC1=C[C@H](O\C=C2/[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O C19H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-14660 InChI InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1 C19H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-14660 InChIKey FIKOOQXJBAJJSE-YTQTXRHFSA-N Marvin 26.1 7 2026-09-18 +CPD-14666 SMILE COc1cc(cc(OC)c1O)-c1ccccc1 C14H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-14666 InChI InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3 C14H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-14666 InChIKey KCKBEANTNJGRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14667 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 +CPD-14667 InChI InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-4/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 +CPD-14667 InChIKey RTAGLZBJCCVJET-UQTMIEBXSA-J Marvin 26.1 7 2026-09-18 +CPD-14668 SMILE [NH3+][C@@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14668 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-14668 InChIKey UJOYFRCOTPUKAK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-14670 SMILE C\C=C\C=C\C=C\C(\O)=N\[C@@H](CC([O-])=N[C@@H](C(C)C)C(=O)[C-]1[C@H](C)C([O-])=NC1=O)c1ccccc1 C27H30N3O5 -3 Marvin 26.1 7 2026-09-18 +CPD-14670 InChI InChI=1S/C27H32N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/q-1/p-2/b6-5+,8-7+,15-12+/t18-,20-,24-/m0/s1 C27H30N3O5 -3 Marvin 26.1 7 2026-09-18 +CPD-14670 InChIKey FELRQUGJEIKUDK-AYFIZBHFSA-L Marvin 26.1 7 2026-09-18 +CPD-14671 SMILE CC(C)CCC1O[C@]1(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-14671 InChI InChI=1S/C27H44O2/c1-17(2)6-11-24-27(5,29-24)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-14671 InChIKey GXXSUWZCDVJLJJ-SDRJTJMFSA-N Marvin 26.1 7 2026-09-18 +CPD-14673 SMILE N#CCCc1ccccc1 C9H9N 0 Marvin 26.1 7 2026-09-18 +CPD-14673 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 C9H9N 0 Marvin 26.1 7 2026-09-18 +CPD-14673 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14674 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C=O C19H38O 0 Marvin 26.1 7 2026-09-18 +CPD-14674 InChI InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3 C19H38O 0 Marvin 26.1 7 2026-09-18 +CPD-14674 InChIKey IZJRIIWUSIGEAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14675 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14675 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14675 InChIKey XYJPSQPVCBNZHT-TUKYSRJDSA-I Marvin 26.1 7 2026-09-18 +CPD-14676 SMILE CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O C51H79NO13 0 Marvin 26.1 7 2026-09-18 +CPD-14676 InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C51H79NO13 0 Marvin 26.1 7 2026-09-18 +CPD-14676 InChIKey QFJCIRLUMZQUOT-HPLJOQBZSA-N Marvin 26.1 7 2026-09-18 +CPD-14678 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14678 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-/m1/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14678 InChIKey IVWGOICUSBJICO-OJEZURLMSA-L Marvin 26.1 7 2026-09-18 +CPD-14680 SMILE C[NH2+][C@@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@H](C)C1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14680 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(17(24)19-16(8)23)13-5-11(21)12(31-13)7-29-34(25,26)33-35(27,28)32-14-4-10(18-3)15(22)9(2)30-14/h6,9-14,18,21H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12-,13-,14-/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14680 InChIKey ZWOGLOUQFOXSFD-BUCHIQEDSA-L Marvin 26.1 7 2026-09-18 +CPD-14681 SMILE C[C@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14681 InChI InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12+,13-,14-,15-/m1/s1 C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14681 InChIKey JFYPCDSRMOHQMH-QAUDVVSPSA-L Marvin 26.1 7 2026-09-18 +CPD-14682 SMILE C[C@@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14682 InChI InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+/m0/s1 C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14682 InChIKey JFYPCDSRMOHQMH-XWSJDDSLSA-L Marvin 26.1 7 2026-09-18 +CPD-14683 SMILE C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14683 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-14683 InChIKey XPIWJCQKSXFPJI-AUZYSZHDSA-L Marvin 26.1 7 2026-09-18 +CPD-14687 SMILE CCCCCC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14687 InChI InChI=1S/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14687 InChIKey CFIAMSAKPMQXNK-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-14689 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C46H84N2O16 2 Marvin 26.1 7 2026-09-18 +CPD-14689 InChI InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40-,41+,43-,44-,45-,46-/m1/s1 C46H84N2O16 2 Marvin 26.1 7 2026-09-18 +CPD-14689 InChIKey WJOASKOPJZDBAH-FWWSWEGVSA-P Marvin 26.1 7 2026-09-18 +CPD-14690 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C49H88N2O17 2 Marvin 26.1 7 2026-09-18 +CPD-14690 InChI InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/p+2/t24-,25+,26+,27+,28-,29+,30+,32-,33-,34-,36+,37+,39+,40+,41+,42-,43-,44+,46-,47-,48-,49-/m1/s1 C49H88N2O17 2 Marvin 26.1 7 2026-09-18 +CPD-14690 InChIKey UAXBWJGWBJFVPK-YNFQSXHZSA-P Marvin 26.1 7 2026-09-18 +CPD-14691 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C48H86N2O17 2 Marvin 26.1 7 2026-09-18 +CPD-14691 InChI InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/p+2/t23-,24+,25+,26+,27-,28+,29+,32-,33-,34-,35+,36+,38+,39+,40+,41-,42-,43+,45-,46-,47-,48-/m1/s1 C48H86N2O17 2 Marvin 26.1 7 2026-09-18 +CPD-14691 InChIKey NGOSGEYHKQYUTN-VPHMTOQDSA-P Marvin 26.1 7 2026-09-18 +CPD-14692 SMILE C[C@@H]1O[C@H](O)C[C@H]([C@H]1O)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-14692 InChI InChI=1S/C8H17NO3/c1-5-8(11)6(9(2)3)4-7(10)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8-/m0/s1 C8H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-14692 InChIKey DGZXFJBRHFOJBC-YWIQKCBGSA-O Marvin 26.1 7 2026-09-18 +CPD-14693 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 +CPD-14693 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52?,53?,54?,55?,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 +CPD-14693 InChIKey XJHXLMVKYIVZTE-ONDPZZHOSA-J Marvin 26.1 7 2026-09-18 +CPD-14697 SMILE CC(C)CNO C4H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-14697 InChI InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3 C4H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-14697 InChIKey NDCGVLJXFQKXOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14698 SMILE C[C@H]([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-18 +CPD-14698 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m0/s1 C8H12N 1 Marvin 26.1 7 2026-09-18 +CPD-14698 InChIKey RQEUFEKYXDPUSK-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 +CPD-14699 SMILE CC([NH3+])CCc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 +CPD-14699 InChI InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-18 +CPD-14699 InChIKey WECUIGDEWBNQJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-147 SMILE OC[C@H](O)CO[N+]([O-])=O C3H7NO5 0 Marvin 26.1 7 2026-09-18 +CPD-147 InChI InChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2/t3-/m0/s1 C3H7NO5 0 Marvin 26.1 7 2026-09-18 +CPD-147 InChIKey HXWLJBVVXXBZCM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-14700 SMILE [NH3+]C1CCCc2ccccc12 C10H14N 1 Marvin 26.1 7 2026-09-18 +CPD-14700 InChI InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/p+1 C10H14N 1 Marvin 26.1 7 2026-09-18 +CPD-14700 InChIKey JRZGPXSSNPTNMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14701 SMILE CCCCC([NH3+])CC C7H18N 1 Marvin 26.1 7 2026-09-18 +CPD-14701 InChI InChI=1S/C7H17N/c1-3-5-6-7(8)4-2/h7H,3-6,8H2,1-2H3/p+1 C7H18N 1 Marvin 26.1 7 2026-09-18 +CPD-14701 InChIKey SRMHHEPXZLWKOK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-14702 SMILE CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-14702 InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-14702 InChIKey RZPAXNJLEKLXNO-GFKLAVDKSA-N Marvin 26.1 7 2026-09-18 +CPD-14703 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C20H28O10 0 Marvin 26.1 7 2026-09-18 +CPD-14703 InChI InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 C20H28O10 0 Marvin 26.1 7 2026-09-18 +CPD-14703 InChIKey HLTAEJNADMCLOV-LTRJMQNCSA-N Marvin 26.1 7 2026-09-18 +CPD-14704 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C19H30N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD-14704 InChI InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-3/t12-,13-,14?,15?/m0/s1 C19H30N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD-14704 InChIKey NOKRNJLENDLSKM-HESLUPGFSA-K Marvin 26.1 7 2026-09-18 +CPD-14705 SMILE CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C14H25N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-14705 InChI InChI=1S/C14H26N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9,15H2,1H3,(H,16,21)(H,19,20)/p-1/t10-,11?,12?/m0/s1 C14H25N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-14705 InChIKey LQTWZQSULMRBEE-UNXYVOJBSA-M Marvin 26.1 7 2026-09-18 +CPD-14706 SMILE CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C([O-])=O C12H23NO4S 0 Marvin 26.1 7 2026-09-18 +CPD-14706 InChI InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10?,11?/m0/s1 C12H23NO4S 0 Marvin 26.1 7 2026-09-18 +CPD-14706 InChIKey SALPDUSHMTYYOH-WHXUTIOJSA-N Marvin 26.1 7 2026-09-18 +CPD-14707 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C(C)[O-])C([O-])=O C14H23NO5S -2 Marvin 26.1 7 2026-09-18 +CPD-14707 InChI InChI=1S/C14H25NO5S/c1-3-4-5-6-12(18)13(7-8-16)21-9-11(14(19)20)15-10(2)17/h8,11-13,18H,3-7,9H2,1-2H3,(H,15,17)(H,19,20)/p-2/t11-,12?,13?/m0/s1 C14H23NO5S -2 Marvin 26.1 7 2026-09-18 +CPD-14707 InChIKey RMPMZCPVBQOHTK-HIFPTAJRSA-L Marvin 26.1 7 2026-09-18 +CPD-14709 SMILE [Cl-].[Hg+].[c]1ccccc1 C6H5ClHg 0 Marvin 26.1 7 2026-09-18 +CPD-14709 InChI InChI=1S/C6H5.ClH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 C6H5ClHg 0 Marvin 26.1 7 2026-09-18 +CPD-14709 InChIKey AWGTVRDHKJQFAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14716 SMILE CCCCCCCCCCCCCC[C@@H](O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14716 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14716 InChIKey JGHSBPIZNUXPLA-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 +CPD-14717 SMILE CCCCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14717 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,31-,32-,33+,37-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14717 InChIKey OJQMIXCIJFLULT-MXQBTARFSA-I Marvin 26.1 7 2026-09-18 +CPD-14718 SMILE CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14718 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14718 InChIKey KCYAHSOGWAZYJF-UEMWZVKSSA-I Marvin 26.1 7 2026-09-18 +CPD-14719 SMILE CCCCCCCCCCCCCCCCC=O C17H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14719 InChI InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 C17H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14719 InChIKey PIYDVAYKYBWPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14723 SMILE CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14723 InChI InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14723 InChIKey DRABUZIHHACUPI-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 +CPD-14724 SMILE CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14724 InChI InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14724 InChIKey VLBCUOVMSMAIJC-VTINEICCSA-I Marvin 26.1 7 2026-09-18 +CPD-14727 SMILE CC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14727 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14727 InChIKey SKDDJNFRAZIJIG-KEOONSNPSA-I Marvin 26.1 7 2026-09-18 +CPD-14729 SMILE CCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14729 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14729 InChIKey CSCVMTFVEARIET-IJKSGAABSA-I Marvin 26.1 7 2026-09-18 +CPD-14730 SMILE CCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14730 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14730 InChIKey SSOCUKXLUZQJHU-AOVQAXKGSA-I Marvin 26.1 7 2026-09-18 +CPD-14731 SMILE CC(C)=CCC\C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C21H36O10 0 Marvin 26.1 7 2026-09-18 +CPD-14731 InChI InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 C21H36O10 0 Marvin 26.1 7 2026-09-18 +CPD-14731 InChIKey IEGFOTASSBZIBZ-QLPUMLPOSA-N Marvin 26.1 7 2026-09-18 +CPD-14732 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C C21H36O10 0 Marvin 26.1 7 2026-09-18 +CPD-14732 InChI InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21?/m1/s1 C21H36O10 0 Marvin 26.1 7 2026-09-18 +CPD-14732 InChIKey OKNPZRJNRSGKME-XEGIVNTOSA-N Marvin 26.1 7 2026-09-18 +CPD-14733 SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14733 InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-14733 InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14734 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C18H26O10 0 Marvin 26.1 7 2026-09-18 +CPD-14734 InChI InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 C18H26O10 0 Marvin 26.1 7 2026-09-18 +CPD-14734 InChIKey WOGBNISMMIOPAZ-NWQIESHVSA-N Marvin 26.1 7 2026-09-18 +CPD-14735 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C19H28O10 0 Marvin 26.1 7 2026-09-18 +CPD-14735 InChI InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C19H28O10 0 Marvin 26.1 7 2026-09-18 +CPD-14735 InChIKey ZRGXCWYRIBRSQA-BMVMOQKNSA-N Marvin 26.1 7 2026-09-18 +CPD-14736 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-14736 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-14736 InChIKey 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O[C@@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-14740 InChI InChI=1S/C15H14O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,15-19H,7H2/t12-,15-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-14740 InChIKey GEFJKNBTBQBFOH-WFASDCNBSA-N Marvin 26.1 7 2026-09-18 +CPD-14741 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-14741 InChI InChI=1S/C16H14O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,16-19H,6-7H2/t11-,16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-14741 InChIKey VGLBFRZJJZBAST-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-18 +CPD-14742 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C C21H36O10 0 Marvin 26.1 7 2026-09-18 +CPD-14742 InChI InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21?/m0/s1 C21H36O10 0 Marvin 26.1 7 2026-09-18 +CPD-14742 InChIKey OKNPZRJNRSGKME-AVIYVUCBSA-N Marvin 26.1 7 2026-09-18 +CPD-14743 SMILE Cc1cc2ccccc2nc1O C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-14743 InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-14743 InChIKey POYSUXIHCXBJPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14746 SMILE [S-]C(=O)c1ccccc1 C7H5OS -1 Marvin 26.1 7 2026-09-18 +CPD-14746 InChI InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5OS -1 Marvin 26.1 7 2026-09-18 +CPD-14746 InChIKey UIJGNTRUPZPVNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14751 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14751 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14-,15-,16?,17-,18+,19+,20?/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-14751 InChIKey CJDRUOGAGYHKKD-GXTMWHCLSA-O Marvin 26.1 7 2026-09-18 +CPD-14753 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-18 +CPD-14753 InChI InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-18 +CPD-14753 InChIKey RPVIQWDFJPYNJM-DEFKTLOSSA-M Marvin 26.1 7 2026-09-18 +CPD-14755 SMILE CCC(C)[C@H]1OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N=C([O-])[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC)C(C)(C)O C60H89N8O11 -3 Marvin 26.1 7 2026-09-18 +CPD-14755 InChI InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/p-3/t38-,39?,42-,43-,44-,45-,46-,47-,48-,49+,50+/m0/s1 C60H89N8O11 -3 Marvin 26.1 7 2026-09-18 +CPD-14755 InChIKey RLMLFADXHJLPSQ-MJQYLNDYSA-K Marvin 26.1 7 2026-09-18 +CPD-14756 SMILE CSC(=O)c1ccccc1 C8H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-14756 InChI InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-14756 InChIKey RQVWTMCUTHKGCM-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-14762 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +CPD-14763 SMILE CC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-14763 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-14763 InChIKey HNHCIVXQBMBKPQ-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +CPD-14764 SMILE CCCCCCCCC(O)CC([O-])=N[C@H]1COC(=O)[C@@H](N=C([O-])[C@H](\N=C(\[O-])/C(=C/CC)/N=C([O-])\[C@H](Cc2ccccc2)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CO)N=C1[O-])C(O)C([O-])=O)[C@H](O)CCl C53H78ClN14O17 -7 Marvin 26.1 7 2026-09-18 +CPD-14764 InChI InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-12-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-46(77)31(14-4-2)61-47(78)35(24-29-15-10-9-11-16-29)65-43(74)32(18-13-23-59-53(57)58)62-44(75)33(19-21-55)63-45(76)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h9-11,14-16,30,32-38,40-42,69-71,73H,3-8,12-13,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,79)(H,65,74)(H,66,80)(H,67,81)(H,68,77)(H,82,83)(H4,57,58,59)/p-7/b31-14-/t30?,32-,33-,34-,35-,36-,37-,38+,40-,41+,42?/m0/s1 C53H78ClN14O17 -7 Marvin 26.1 7 2026-09-18 +CPD-14764 InChIKey YMFYPHGOLKNWQN-WMJMADPPSA-G Marvin 26.1 7 2026-09-18 +CPD-14765 SMILE COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)cc(OC)c1O C27H41O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14765 InChI InChI=1S/C27H42O7/c1-32-23-20-22(21-24(33-2)27(23)31)17-18-26(30)34-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(28)29/h17-18,20-21,31H,3-16,19H2,1-2H3,(H,28,29)/p-1/b18-17+ C27H41O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14765 InChIKey BTZKCJJXILZIFU-ISLYRVAYSA-M Marvin 26.1 7 2026-09-18 +CPD-14766 SMILE CCCCCCCCCCCCCC[C@@H](O)C=O C16H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-14766 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1 C16H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-14766 InChIKey BKBDVQVDRVGXKT-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +CPD-14767 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-14767 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-5(16)7(18)11(8(19)6(10)17)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6+,7-,8-,9+,10+,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-14767 InChIKey RKBZSOHCWNFBLV-AMEHKVJOSA-L Marvin 26.1 7 2026-09-18 +CPD-14768 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14768 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-17-8(24)6(22)5(21)7(23)9(17)25)37-18(14(30)4(3)20)38-15-10(26)12(28)16(13(29)11(15)27)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17-,18-/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14768 InChIKey BCJXLUMCLOOKBY-BEUVOYNRSA-K Marvin 26.1 7 2026-09-18 +CPD-14769 SMILE CCCCCC#CCC#CCC#CCC#CCCCC([O-])=O C20H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14769 InChI InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1 C20H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14769 InChIKey MGLDCXPLYOWQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14770 SMILE CCC\C=C\C\C=C\C=C\C=N\N=N\O C11H17N3O 0 Marvin 26.1 7 2026-09-18 +CPD-14770 InChI InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)/b5-4+,8-7+,10-9+,12-11+ C11H17N3O 0 Marvin 26.1 7 2026-09-18 +CPD-14770 InChIKey NKTGCVUIESDXPU-YLEPRARLSA-N Marvin 26.1 7 2026-09-18 +CPD-14771 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-14771 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-14771 InChIKey GUBGYTABKSRVRQ-PICCSMPSSA-N Marvin 26.1 7 2026-09-18 +CPD-14772 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14772 InChI InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14772 InChIKey GTCSHNMTNCXODY-CCAJQFMUSA-H Marvin 26.1 7 2026-09-18 +CPD-14775 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C43H70N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14775 InChI InChI=1S/C43H76N7O19P3S/c1-43(2,28-66-72(63,64)69-71(61,62)65-27-31-37(68-70(58,59)60)36(55)42(67-31)50-30-49-35-39(44)47-29-48-40(35)50)38(56)41(57)46-24-23-32(51)45-25-26-73-34(54)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-33(52)53/h29-31,36-38,42,55-56H,3-28H2,1-2H3,(H,45,51)(H,46,57)(H,52,53)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/t31-,36-,37-,38+,42-/m1/s1 C43H70N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-14775 InChIKey YFVKVAPATGWZOF-RMCJPFTISA-H Marvin 26.1 7 2026-09-18 +CPD-14776 SMILE OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C25H46O9P -3 Marvin 26.1 7 2026-09-18 +CPD-14776 InChI InChI=1S/C25H49O9P/c26-21-23(22-33-35(30,31)32)34-25(29)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24(27)28/h23,26H,1-22H2,(H,27,28)(H2,30,31,32)/p-3/t23-/m1/s1 C25H46O9P -3 Marvin 26.1 7 2026-09-18 +CPD-14776 InChIKey POHJJGKCTRJDSU-HSZRJFAPSA-K Marvin 26.1 7 2026-09-18 +CPD-14777 SMILE OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O C19H34O9P -3 Marvin 26.1 7 2026-09-18 +CPD-14777 InChI InChI=1S/C19H37O9P/c20-15-17(16-27-29(24,25)26)28-19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(21)22/h17,20H,1-16H2,(H,21,22)(H2,24,25,26)/p-3/t17-/m1/s1 C19H34O9P -3 Marvin 26.1 7 2026-09-18 +CPD-14777 InChIKey HTUVNKNXUCIHRU-QGZVFWFLSA-K Marvin 26.1 7 2026-09-18 +CPD-14778 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O C25H49O7P -2 Marvin 26.1 7 2026-09-18 +CPD-14778 InChI InChI=1S/C25H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)32-24(22-26)23-31-33(28,29)30/h24,26H,2-23H2,1H3,(H2,28,29,30)/p-2/t24-/m1/s1 C25H49O7P -2 Marvin 26.1 7 2026-09-18 +CPD-14778 InChIKey HOXQBWKHENFRRC-XMMPIXPASA-L Marvin 26.1 7 2026-09-18 +CPD-14779 SMILE OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14779 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14779 InChIKey PHOQVHQSTUBQQK-MGCNEYSASA-N Marvin 26.1 7 2026-09-18 +CPD-14780 SMILE OC[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14780 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14780 InChIKey PHOQVHQSTUBQQK-MBMOQRBOSA-N Marvin 26.1 7 2026-09-18 +CPD-14786 SMILE OC[C@@]1(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14786 InChI InChI=1S/C15H25N3O16P2/c16-8-1-2-18(14(24)17-8)13-11(22)9(20)6(32-13)3-30-35(26,27)34-36(28,29)31-4-7-10(21)12(23)15(25,5-19)33-7/h1-2,6-7,9-13,19-23,25H,3-5H2,(H,26,27)(H,28,29)(H2,16,17,24)/p-3/t6-,7-,9-,10-,11-,12+,13-,15-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14786 InChIKey NYIULHRSJADUMD-HWEKWTFHSA-K Marvin 26.1 7 2026-09-18 +CPD-14787 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H24N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14787 InChI InChI=1S/C15H27N3O16P2/c16-9-1-2-18(15(26)17-9)14-13(25)12(24)8(33-14)5-32-36(29,30)34-35(27,28)31-4-7(21)11(23)10(22)6(20)3-19/h1-2,6-8,10-14,19-25H,3-5H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-/m1/s1 C15H24N3O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-14787 InChIKey WSJYSDVJOUCAAL-RAMZQALMSA-K Marvin 26.1 7 2026-09-18 +CPD-14792 SMILE CC(CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 +CPD-14792 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+ C31H52 0 Marvin 26.1 7 2026-09-18 +CPD-14792 InChIKey UJRFKENHJISTAF-NPFGDSAUSA-N Marvin 26.1 7 2026-09-18 +CPD-14793 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14793 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14793 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-18 +CPD-14794 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-14794 InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-14794 InChIKey LMIZXKMXHCOVTQ-IANFNVNHSA-M Marvin 26.1 7 2026-09-18 +CPD-14795 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14795 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-14795 InChIKey LFTYTUAZOPRMMI-NESSUJCYSA-J Marvin 26.1 7 2026-09-18 +CPD-14796 SMILE CC1=C2CC[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14796 InChI InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14796 InChIKey FBSBGGJQVUYUDB-ZLDLUXBVSA-N Marvin 26.1 7 2026-09-18 +CPD-14797 SMILE C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCCC123 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14797 InChI InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14797 InChIKey SAOJPWFHRMUCFN-LKWLHFCZSA-N Marvin 26.1 7 2026-09-18 +CPD-14798 SMILE C[C@@H]1CC[C@@]2(C)C(=C)C[C@]3(C)CCCC123 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14798 InChI InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14798 InChIKey KPKLYXVMHOVJJL-LKWLHFCZSA-N Marvin 26.1 7 2026-09-18 +CPD-14799 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14799 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14799 InChIKey NPNUFJAVOOONJE-QWAJQTJBSA-N Marvin 26.1 7 2026-09-18 +CPD-148 SMILE CCCCCCCC C8H18 0 Marvin 26.1 7 2026-09-18 +CPD-148 InChI InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 C8H18 0 Marvin 26.1 7 2026-09-18 +CPD-148 InChIKey TVMXDCGIABBOFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14800 SMILE C[C@@H]1CC[C@@H](C=C(C)C)C2=C(C)CC[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14800 InChI InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-14800 InChIKey MZZFDMZYIBWOOA-KWCYVHTRSA-N Marvin 26.1 7 2026-09-18 +CPD-14802 SMILE C[C@@H]1CC[C@@H](\C=C(/C)C([O-])=O)C2=C(C)CC[C@H]12 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14802 InChI InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14802 InChIKey FEBNTWHYQKGEIQ-SUKRRCERSA-M Marvin 26.1 7 2026-09-18 +CPD-14803 SMILE C\C(C=C)=C/C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14803 InChI InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-14803 InChIKey ZAZVCYBIABTSJR-ITALKTEQSA-N Marvin 26.1 7 2026-09-18 +CPD-14804 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14804 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14804 InChIKey PHOQVHQSTUBQQK-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 +CPD-14805 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14805 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14805 InChIKey RGHNJXZEOKUKBD-KLVWXMOXSA-M Marvin 26.1 7 2026-09-18 +CPD-14806 SMILE OCC(=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14806 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14806 InChIKey IZSRJDGCGRAUAR-LMVFSUKVSA-M Marvin 26.1 7 2026-09-18 +CPD-14807 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14807 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14807 InChIKey RGHNJXZEOKUKBD-LECHCGJUSA-M Marvin 26.1 7 2026-09-18 +CPD-14808 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14808 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-14808 InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-18 +CPD-14809 SMILE Cc1ccc(cc1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14809 InChI InChI=1S/C29H42N7O17P3S/c1-16-4-6-17(7-5-16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14809 InChIKey UVPLYHXZJGQOQS-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 +CPD-14810 SMILE CC1CC=C(C=C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14810 InChI InChI=1S/C29H44N7O17P3S/c1-16-4-6-17(7-5-16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4,6-7,14-16,18,21-23,27,38-39H,5,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16?,18-,21-,22-,23+,27-/m1/s1 C29H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14810 InChIKey QRCLVXDEXGRETH-KYUGGUJGSA-I Marvin 26.1 7 2026-09-18 +CPD-14811 SMILE [O-]C(=O)C1CCCN[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-14811 InChI InChI=1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9) C5H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-14811 InChIKey BZIBRGSBQKLEDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14812 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(O)cc12 C26H36NO11 1 Marvin 26.1 7 2026-09-18 +CPD-14812 InChI InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/p+1/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1 C26H36NO11 1 Marvin 26.1 7 2026-09-18 +CPD-14812 InChIKey BAMBZZTUDRDYEE-QIAPLWSDSA-O Marvin 26.1 7 2026-09-18 +CPD-14813 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(O)cc12 C20H26NO6 1 Marvin 26.1 7 2026-09-18 +CPD-14813 InChI InChI=1S/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/t12-,14+,16+,20-/m1/s1 C20H26NO6 1 Marvin 26.1 7 2026-09-18 +CPD-14813 InChIKey KOBLTMOWUOJKTH-ZWBYBESUSA-O Marvin 26.1 7 2026-09-18 +CPD-14814 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C21H28NO6 1 Marvin 26.1 7 2026-09-18 +CPD-14814 InChI InChI=1S/C21H27NO6/c1-5-13-15(16(20(23)27-4)11-28-21(13)24)9-17-14-10-19(26-3)18(25-2)8-12(14)6-7-22-17/h5,8,10-11,13,15,17,21-22,24H,1,6-7,9H2,2-4H3/p+1/t13-,15+,17+,21-/m1/s1 C21H28NO6 1 Marvin 26.1 7 2026-09-18 +CPD-14814 InChIKey JVBKAPXWUUWPPX-UBIBAOAHSA-O Marvin 26.1 7 2026-09-18 +CPD-14815 SMILE CCC1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2CC1CC=O C19H28NO3 1 Marvin 26.1 7 2026-09-18 +CPD-14815 InChI InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13?,14?,17-/m0/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-18 +CPD-14815 InChIKey BBVFHYCHEWCGBH-KVULBXGLSA-O Marvin 26.1 7 2026-09-18 +CPD-14816 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc12 C28H40N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-14816 InChI InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1 C28H40N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-14816 InChIKey DTGZHCFJNDAHEN-OZEXIGSWSA-P Marvin 26.1 7 2026-09-18 +CPD-14817 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C29H42N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-14817 InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 C29H42N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-14817 InChIKey AUVVAXYIELKVAI-CKBKHPSWSA-P Marvin 26.1 7 2026-09-18 +CPD-14818 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C27H38N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-14818 InChI InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/p+2/t16-,19-,22+,23-/m0/s1 C27H38N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-14818 InChIKey HGQNZTBYUKKJLH-IKPGRFEGSA-P Marvin 26.1 7 2026-09-18 +CPD-14819 SMILE CC(O)CCCCCC\C=C\CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14819 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2+ C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14819 InChIKey UMIZOHMCQYCZRX-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +CPD-14820 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)C(O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-18 +CPD-14820 InChI InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17-,18-,20?,21+,22-,23-,26-,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-18 +CPD-14820 InChIKey FDRQPMVGJOQVTL-BVYPKUFKSA-M Marvin 26.1 7 2026-09-18 +CPD-14821 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(Oc5cc([O-])cc(O)c5C4=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H39O22 -1 Marvin 26.1 7 2026-09-18 +CPD-14821 InChI InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/p-1/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 C33H39O22 -1 Marvin 26.1 7 2026-09-18 +CPD-14821 InChIKey XXHSUYNZCSBPBG-GZIDCZEMSA-M 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InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14893 InChIKey PUGBZUWUTZUUCP-ZRKHGVCBSA-N Marvin 26.1 7 2026-09-18 +CPD-14894 SMILE CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-14894 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-14894 InChIKey ZKQRGSXITBHHPC-VVQHAZRASA-N Marvin 26.1 7 2026-09-18 +CPD-14899 SMILE CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-14899 InChI InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-14899 InChIKey OQMZNAMGEHIHNN-ZIJHXTSPSA-N Marvin 26.1 7 2026-09-18 +CPD-149 SMILE [O-]C(=O)CC\C(=C/C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +CPD-149 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 +CPD-149 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 +CPD-1490 SMILE [Sn++] Sn 2 Marvin 26.1 7 2026-09-18 +CPD-1490 InChI InChI=1S/Sn/q+2 Sn 2 Marvin 26.1 7 2026-09-18 +CPD-1490 InChIKey IUTCEZPPWBHGIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14900 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14900 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14900 InChIKey ARVGMISWLZPBCH-WGDHXTRRSA-N Marvin 26.1 7 2026-09-18 +CPD-14901 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O 0 Marvin 26.1 7 2026-09-18 +CPD-14901 InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +CPD-14901 InChIKey YSKVBPGQYRAUQO-XCFYOIDPSA-N Marvin 26.1 7 2026-09-18 +CPD-14902 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14902 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14902 InChIKey CMQUSRGUOMCHOZ-XCFYOIDPSA-N Marvin 26.1 7 2026-09-18 +CPD-14903 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)=C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14903 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-23,25-26,30H,2,7-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-14903 InChIKey SIIPNKRMISTJGG-IXYHWDSJSA-N Marvin 26.1 7 2026-09-18 +CPD-14905 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)=C C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-14905 InChI InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23+,24-,25+,28+,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-14905 InChIKey UULZCTIPCNJXAT-HRAIJHJPSA-N Marvin 26.1 7 2026-09-18 +CPD-14906 SMILE CCCCCCCCCC(O)CCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14906 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14906 InChIKey RKHXDCVAPIMDMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14907 SMILE COc1c([O-])cc2OC(=C([O-])C(=O)c2c1O)c1ccc(O)c(O)c1 C16H10O8 -2 Marvin 26.1 7 2026-09-18 +CPD-14907 InChI InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3/p-2 C16H10O8 -2 Marvin 26.1 7 2026-09-18 +CPD-14907 InChIKey JMIFIYIEXODVTO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14908 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=C(O)C(=O)c3c([O-])c2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14908 InChI InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/p-1/t11-,14-,17+,19-,21-/m1/s1 C21H19O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14908 InChIKey IDTDRZPBDLMCLB-HSOQPIRZSA-M Marvin 26.1 7 2026-09-18 +CPD-14909 SMILE COc1c([O-])c2C(=O)C(O)=C(Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 C22H21O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14909 InChI InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/p-1/t12-,14-,17+,19-,22-/m1/s1 C22H21O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14909 InChIKey AFCDXKGLUDDXCK-LMTLLXHESA-M Marvin 26.1 7 2026-09-18 +CPD-14910 SMILE COc1cc2OC(=C(O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14910 InChI InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14910 InChIKey WYKWHSPRHPZRCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14911 SMILE COc1cc2OC(=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C23H23O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14911 InChI InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)33-2)17(29)22(20(34-11)8-3-4-9(25)10(26)5-8)36-23-19(31)18(30)15(27)13(7-24)35-23/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/p-1/t13-,15-,18+,19-,23+/m1/s1 C23H23O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14911 InChIKey QJJFDGNJOXCQPD-XCSGUALTSA-M Marvin 26.1 7 2026-09-18 +CPD-14912 SMILE COc1cc2OC(=C(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C23H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-14912 InChI InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/p-1/t8-,15+,18-,19-,23+/m1/s1 C23H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-14912 InChIKey NVZCGVLCUJLTSA-CTQDKRGWSA-M Marvin 26.1 7 2026-09-18 +CPD-14915 SMILE CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14915 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,20-,21-,22+,26-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14915 InChIKey VAAHKRMGOFIORX-RLVCGTLZSA-I Marvin 26.1 7 2026-09-18 +CPD-14916 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14916 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14916 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-18 +CPD-14918 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14918 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14918 InChIKey IJFLXRCJWPKGKJ-IGYWURMESA-I Marvin 26.1 7 2026-09-18 +CPD-14919 SMILE CCCCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14919 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h15-16,24-26,30-32,36,47-48H,4-14,17-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b16-15-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14919 InChIKey JWIOCVLVSIALOL-XTKYFCHBSA-I Marvin 26.1 7 2026-09-18 +CPD-1492 SMILE [Be++] Be 2 Marvin 26.1 7 2026-09-18 +CPD-1492 InChI InChI=1S/Be/q+2 Be 2 Marvin 26.1 7 2026-09-18 +CPD-1492 InChIKey PWOSZCQLSAMRQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14920 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14920 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14920 InChIKey DEHLMTDDPWDRDR-ODUGITAYSA-I Marvin 26.1 7 2026-09-18 +CPD-14922 SMILE CCCCCCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14922 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h17-18,26-28,32-34,38,49-50H,4-16,19-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b18-17-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14922 InChIKey IOTBMNGZJSHZRE-LEUWVDFHSA-I Marvin 26.1 7 2026-09-18 +CPD-14923 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14923 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24-,28-,29-,30+,34-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14923 InChIKey OXBHKMHNDGRDCZ-FZFQHCCSSA-I Marvin 26.1 7 2026-09-18 +CPD-14925 SMILE CCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14925 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9-/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-14925 InChIKey CQGVNMQHZQJNII-UUSBZYPOSA-I Marvin 26.1 7 2026-09-18 +CPD-14926 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\C=O C20H38O 0 Marvin 26.1 7 2026-09-18 +CPD-14926 InChI InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+/t18-,19-/m1/s1 C20H38O 0 Marvin 26.1 7 2026-09-18 +CPD-14926 InChIKey RAFZYSUICBQABU-PYDDKJGSSA-N Marvin 26.1 7 2026-09-18 +CPD-14927 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\C([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-14927 InChI 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2026-09-18 +CPD-14930 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14930 InChI InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14930 InChIKey XWTLYULBWZQAAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14931 SMILE NC1=NC(=O)[C@]2(O)N[C@@H](CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CNC2=N1 C20H21N7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14932 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-14932 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-14932 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +CPD-14933 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1cc(O)c(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14933 InChI InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14933 InChIKey BDZXSHDKBKYQKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14934 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1cc(O)c(OC)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14934 InChI InChI=1S/C17H14O8/c1-23-8-5-9(18)13-12(6-8)25-16(15(22)14(13)21)7-3-10(19)17(24-2)11(20)4-7/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14934 InChIKey CELGBKOELNGZSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14935 SMILE COc1cc(cc(O)c1OC)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14935 InChI InChI=1S/C17H14O8/c1-23-12-4-7(3-10(20)17(12)24-2)16-15(22)14(21)13-9(19)5-8(18)6-11(13)25-16/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14935 InChIKey XRVWAQDGOCLFAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14936 SMILE COc1cc(cc(OC)c1OC)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14936 InChI InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14936 InChIKey LHNLHJJGLDWGFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14937 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1cc(OC)c(OC)c(OC)c1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14937 InChI InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14937 InChIKey XNIAWIUYUMBOBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14938 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(OC)c(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14938 InChI InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)15(12)21)17-18(25-3)16(22)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 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InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14941 InChIKey YSXLGTWJLNLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14942 SMILE COC1=C(Oc2cc(OC)cc([O-])c2C1=O)c1cc(O)c(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14942 InChI InChI=1S/C17H14O8/c1-23-8-5-9(18)13-12(6-8)25-16(17(24-2)15(13)22)7-3-10(19)14(21)11(20)4-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-14942 InChIKey AYZJFGWBKISWDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14943 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1cc(O)c(O)c(OC)c1 C18H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-14943 InChI InChI=1S/C18H16O8/c1-23-9-6-10(19)14-12(7-9)26-17(18(25-3)16(14)22)8-4-11(20)15(21)13(5-8)24-2/h4-7,19-21H,1-3H3 C18H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-14943 InChIKey LVDBEFRVSYPLRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14944 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1cc(OC)c(O)c(OC)c1 C19H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-14944 InChI InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(19(26-4)17(15)22)9-5-13(24-2)16(21)14(6-9)25-3/h5-8,20-21H,1-4H3 C19H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-14944 InChIKey PXABCNYYUFHVMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14945 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1cc(OC)c(OC)c(OC)c1 C20H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-14945 InChI InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3 C20H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-14945 InChIKey SUNUQCQIFHHEOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-14946 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(OC)c1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14946 InChI InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-14946 InChIKey FMEHGPQTMOPUGM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-14947 SMILE 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InChI=1S/C40H34O17/c1-52-28-14-20(4-10-25(28)44)6-12-31(47)53-18-30-34(49)38(56-32(48)13-5-19-2-8-22(41)9-3-19)36(51)40(55-30)57-39-35(50)33-27(46)16-23(42)17-29(33)54-37(39)21-7-11-24(43)26(45)15-21/h2-17,30,34,36,38,40-46,49,51H,18H2,1H3/p-1/b12-6+,13-5+/t30-,34-,36-,38+,40+/m1/s1 C40H33O17 -1 Marvin 26.1 7 2026-09-18 +CPD-14986 InChIKey YFLJCBXRRGLLPD-ITZXOWKKSA-M Marvin 26.1 7 2026-09-18 +CPD-14987 SMILE COc1cc(ccc1O)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@H]2O)C(=O)c2c(O)cc([O-])cc2O1 C40H33O16 -1 Marvin 26.1 7 2026-09-18 +CPD-14987 InChI InChI=1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/p-1/b14-6+,15-7+/t30-,34-,36-,38+,40+/m1/s1 C40H33O16 -1 Marvin 26.1 7 2026-09-18 +CPD-14987 InChIKey CQKFGYQBBQNDQG-NKXGADSASA-M Marvin 26.1 7 2026-09-18 +CPD-14988 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O C30H25O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14988 InChI InChI=1S/C30H26O13/c31-13-21-24(37)28(42-22(36)10-3-14-1-6-16(32)7-2-14)26(39)30(41-21)43-29-25(38)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,24,26,28,30-35,37,39H,13H2/p-1/b10-3+/t21-,24-,26-,28+,30+/m1/s1 C30H25O13 -1 Marvin 26.1 7 2026-09-18 +CPD-14988 InChIKey VNHVNFCIDMAHID-CSUGHPSWSA-M Marvin 26.1 7 2026-09-18 +CPD-14989 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O C30H25O14 -1 Marvin 26.1 7 2026-09-18 +CPD-14989 InChI InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/p-1/b8-3+/t21-,24-,26-,28+,30+/m1/s1 C30H25O14 -1 Marvin 26.1 7 2026-09-18 +CPD-14989 InChIKey KKRGPGRSBFMOKP-IFPBDMCXSA-M 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InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/p-1/b9-4+/t22-,26-,27-,29-,31+/m1/s1 C31H27O14 -1 Marvin 26.1 7 2026-09-18 +CPD-14993 InChIKey LKWIXESNIMZHTI-ZNTBQNMRSA-M Marvin 26.1 7 2026-09-18 +CPD-14994 SMILE CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14994 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-14994 InChIKey KLLGGGQNRTVBSU-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 +CPD-14995 SMILE O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@H]1OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C39H31O15 -1 Marvin 26.1 7 2026-09-18 +CPD-14995 InChI InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-37(53-31(46)16-6-21-3-11-24(41)12-4-21)34(48)35(49)39(52-29)54-38-33(47)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,34-35,37,39-44,48-49H,19H2/p-1/b15-5+,16-6+/t29-,34-,35-,37-,39+/m1/s1 C39H31O15 -1 Marvin 26.1 7 2026-09-18 +CPD-14995 InChIKey JYRGUBRIXDOXKK-GFKRHWKYSA-M Marvin 26.1 7 2026-09-18 +CPD-14996 SMILE C[N+](C)(C)C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=N C13H23N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-14996 InChI InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/t9-,10?/m0/s1 C13H23N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-14996 InChIKey FOOBQHKMWYGHCE-RGURZIINSA-N Marvin 26.1 7 2026-09-18 +CPD-14997 SMILE CC1(C)CCc2c(O1)c([O-])cc1Oc3cc([O-])cc(O)c3C(=O)c21 C18H14O6 -2 Marvin 26.1 7 2026-09-18 +CPD-14997 InChI InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3/p-2 C18H14O6 -2 Marvin 26.1 7 2026-09-18 +CPD-14997 InChIKey JXBWMJZDYVJVIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-14998 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 +CPD-14998 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17+,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 +CPD-14998 InChIKey RKWHWFONKJEUEF-WVXKDWSHSA-N Marvin 26.1 7 2026-09-18 +CPD-14999 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C32H38O20 0 Marvin 26.1 7 2026-09-18 +CPD-14999 InChI 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InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +CPD-15001 InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-18 +CPD-15002 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 +CPD-15002 InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 +CPD-15002 InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 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OC[C@H]1O[C@@H](OC2=C(OC3=CC(C=C([O-])C3=C2)=[O+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 +CPD-15005 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 +CPD-15005 InChIKey ULXBEUBSYSSVTP-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 +CPD-15006 SMILE COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O9 0 Marvin 26.1 7 2026-09-18 +CPD-15006 InChI InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 C14H18O9 0 Marvin 26.1 7 2026-09-18 +CPD-15006 InChIKey YROOZUQRTLHXIO-DIACKHNESA-N Marvin 26.1 7 2026-09-18 +CPD-15008 SMILE Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD-15008 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD-15008 InChIKey FUQPZSKOSARDNY-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 +CPD-15009 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-15009 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-15009 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-18 +CPD-15010 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 +CPD-15011 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26 -1 Marvin 26.1 7 2026-09-18 +CPD-15012 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C26H28O15 0 Marvin 26.1 7 2026-09-18 +CPD-15012 InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1 C26H28O15 0 Marvin 26.1 7 2026-09-18 +CPD-15012 InChIKey ZPPQIOUITZSYAO-MNOAYJSQSA-N Marvin 26.1 7 2026-09-18 +CPD-15014 SMILE CN1[C@@H](Cc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C17H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-15014 InChI InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1 C17H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-15014 InChIKey KSQNKZMAMGACTL-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +CPD-15015 SMILE OC(CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-15015 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-15015 InChIKey WXSKVKPSMAHCSG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15016 SMILE O[C@@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-15016 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m0/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-15016 InChIKey WXSKVKPSMAHCSG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +CPD-15018 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(O)nc12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15018 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15018 InChIKey QFGWDFAYOAGQDH-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +CPD-15019 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1c(O)nc2C(O)NC=Nc12 C10H13N4O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15019 InChI InChI=1S/C10H16N4O11P2/c15-4-1-6(14-8-7(13-10(14)17)9(16)12-3-11-8)24-5(4)2-23-27(21,22)25-26(18,19)20/h3-6,9,15-16H,1-2H2,(H,11,12)(H,13,17)(H,21,22)(H2,18,19,20)/p-3/t4-,5+,6+,9?/m0/s1 C10H13N4O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15019 InChIKey RGCWQFWZZIIGSL-VCXZVJRYSA-K Marvin 26.1 7 2026-09-18 +CPD-15020 SMILE CSCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +CPD-15020 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +CPD-15020 InChIKey JQZPXWYLEQDBGH-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +CPD-15021 SMILE C[C@@H]1O[C@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C33H40O21 0 Marvin 26.1 7 2026-09-18 +CPD-15021 InChI InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-33-30(25(45)21(41)17(8-35)52-33)54-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 C33H40O21 0 Marvin 26.1 7 2026-09-18 +CPD-15021 InChIKey CAXLTZYEJPQCKD-WHBTYZLHSA-N Marvin 26.1 7 2026-09-18 +CPD-15023 SMILE C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 +CPD-15023 InChI InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 +CPD-15023 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+CPD-15027 SMILE CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +CPD-15027 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 +CPD-15027 InChIKey JQZPXWYLEQDBGH-INEUFUBQSA-L Marvin 26.1 7 2026-09-18 +CPD-15028 SMILE [O-][N+]([O-])=O NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15028 InChI InChI=1S/NO3/c2-1(3)4/q-1 NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15028 InChIKey NHNBFGGVMKEFGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15029 SMILE C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-15029 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-15029 InChIKey ZDKZHVNKFOXMND-NBEYISGCSA-N Marvin 26.1 7 2026-09-18 +CPD-15030 SMILE C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-15030 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-15030 InChIKey OJGPEAXUHQRLNC-CEPLBNANSA-N Marvin 26.1 7 2026-09-18 +CPD-15031 SMILE C[C@H](CCC=C(C)C)C1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-15031 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-15031 InChIKey KKOXKGNSUHTUBV-GICMACPYSA-N Marvin 26.1 7 2026-09-18 +CPD-15032 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-15032 InChI InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-15032 InChIKey PKHJWTKRKQNNJE-RJLXQHJHSA-N Marvin 26.1 7 2026-09-18 +CPD-15033 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-15033 InChI InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-15033 InChIKey JVPASJUYZJKFHY-HWFHZMFDSA-N Marvin 26.1 7 2026-09-18 +CPD-15034 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC[C@H](O)C1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-15034 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-15034 InChIKey YNQCUMWYQVISHF-NAYUYCLGSA-N Marvin 26.1 7 2026-09-18 +CPD-15035 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-15035 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-15035 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-18 +CPD-15036 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](OS([O-])(=O)=O)C=O C6H6O9S -2 Marvin 26.1 7 2026-09-18 +CPD-15036 InChI InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 C6H6O9S -2 Marvin 26.1 7 2026-09-18 +CPD-15036 InChIKey WFKZEQZRFIPKIF-UCORVYFPSA-L Marvin 26.1 7 2026-09-18 +CPD-15038 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O6PS -1 Marvin 26.1 7 2026-09-18 +CPD-15038 InChI InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O6PS -1 Marvin 26.1 7 2026-09-18 +CPD-15038 InChIKey UBCPYVAQZGCDJO-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-15039 SMILE CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15039 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34+,38+,39+,40-,44+/m0/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15039 InChIKey QIBKBVRVOFIKLN-JFUOOTSJSA-I Marvin 26.1 7 2026-09-18 +CPD-15041 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15041 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15041 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15042 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CC5=C4Nc4ccccc4C5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-15042 InChI InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-15042 InChIKey ODQBQUXGRYBRTP-FWMZWJSFSA-N Marvin 26.1 7 2026-09-18 +CPD-15043 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-15043 InChI InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-15043 InChIKey BNDDTTIRGZIQSE-ZEZHKYRDSA-N Marvin 26.1 7 2026-09-18 +CPD-15044 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CC=CC[NH+]=C1[O-] C10H16N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-15044 InChI InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1 C10H16N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-15044 InChIKey HBBIVXDEBCKFIZ-FNCVBFRFSA-N Marvin 26.1 7 2026-09-18 +CPD-15047 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-15047 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-15047 InChIKey TXBORCBWDUAHAC-MFHCWRBVSA-N Marvin 26.1 7 2026-09-18 +CPD-15048 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-] C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15048 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15048 InChIKey VGONRPRFJVEJKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15049 SMILE COc1c2OC(=O)C=Cc2c(OC)c2ccoc12 C13H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15049 InChI InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 C13H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15049 InChIKey DFMAXQKDIGCMTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15050 SMILE COc1cc(cc(O)c1O)C1=C([O-])C=C2C(O1)=CC([O-])=CC2=[O+]C C17H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15050 InChI InChI=1S/C17H14O7/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15050 InChIKey XJXMPIWHBIOJSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15051 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15051 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15051 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15052 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15052 InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15052 InChIKey XFDQJKDGGOEYPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15053 SMILE COc1cc(ccc1O)C1=C(O)C=C2C([O-])=CC(C=C2O1)=[O+]C C17H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15053 InChI InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20) C17H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15053 InChIKey GNONHFYAESLOCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15055 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15055 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15055 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15056 SMILE C\C=C(/[NH3+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15056 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15056 InChIKey PAWSVPVNIXFKOS-IHWYPQMZSA-N Marvin 26.1 7 2026-09-18 +CPD-15057 SMILE [NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15057 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3?/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15057 InChIKey HBDWQSHEVMSFGY-SCQFTWEKSA-M Marvin 26.1 7 2026-09-18 +CPD-15059 SMILE C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-15059 InChI InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-15059 InChIKey BWFQMABKLLTETH-UZEGMWDYSA-N Marvin 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InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 +CPD-15105 InChIKey LKZDFKLGDGSGEO-PABQPRPFSA-M Marvin 26.1 7 2026-09-18 +CPD-15106 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-18 +CPD-15106 InChI InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/p-1/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-18 +CPD-15106 InChIKey RDUAJIJVNHKTQC-PABQPRPFSA-M Marvin 26.1 7 2026-09-18 +CPD-15109 SMILE 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InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15117 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 +CPD-15118 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N)N=C1[O-] C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15118 InChI InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/p-1/t3-,4-,5-,6-/m1/s1 C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15118 InChIKey NMUSYJAQQFHJEW-KVTDHHQDSA-M Marvin 26.1 7 2026-09-18 +CPD-15119 SMILE Oc1c([O-])c2cc([nH]c2c2c(cc([nH+]c12)C([O-])=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-15119 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-15119 InChIKey QZMUBZJJJKIXKV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-15121 SMILE [O-]C1=[NH+]C=C(F)C(=N)[N-]1 C4H3FN3O -1 Marvin 26.1 7 2026-09-18 +CPD-15121 InChI InChI=1S/C4H3FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H2-,6,7,8,9)/q-1 C4H3FN3O -1 Marvin 26.1 7 2026-09-18 +CPD-15121 InChIKey ZHKLZPILVQSLLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15122 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cccc(c1)C(=O)c1ccccc1 C22H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15122 InChI InChI=1S/C22H14O6/c23-15-10-16(24)18-17(11-15)28-22(21(27)20(18)26)14-8-4-7-13(9-14)19(25)12-5-2-1-3-6-12/h1-11,23-24,27H/p-1 C22H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15122 InChIKey ZSVFHCCTKLLREN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15123 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15123 InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/p-1/t5-,6-,7-,9-/m1/s1 C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15123 InChIKey DWRXFEITVBNRMK-JXOAFFINSA-M Marvin 26.1 7 2026-09-18 +CPD-15124 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15124 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15124 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-15125 SMILE OC(CCC([O-])=O)\C=C(/O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-15125 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3- C7H8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-15125 InChIKey APNIDHDQYISZAE-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 +CPD-15127 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15127 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15127 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-18 +CPD-15129 SMILE Oc1ccc2ncccc2c1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-15129 InChI InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-15129 InChIKey OVYWMEWYEJLIER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15130 SMILE Oc1ccc2NC(=O)C=Cc2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15130 InChI InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15130 InChIKey AQLYZDRHNHZHIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15131 SMILE Oc1ccc2cccnc2c1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-15131 InChI InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-15131 InChIKey XCRPPAPDRUBKRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15132 SMILE Oc1ccc2ccc(O)nc2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15132 InChI InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15132 InChIKey DBSPUDKBNOZFMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15134 SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15134 InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15134 InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15135 SMILE Cc1ccnc2ccccc12 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-15135 InChI InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-15135 InChIKey MUDSDYNRBDKLGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15136 SMILE Cc1cc(O)nc2ccccc12 C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-15136 InChI InChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-15136 InChIKey APLVPBUBDFWWAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15137 SMILE Cc1cccc2cccnc12 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-15137 InChI InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-15137 InChIKey JRLTTZUODKEYDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15138 SMILE Cc1cccc2ccc(O)nc12 C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-15138 InChI InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-15138 InChIKey XXPVCQMOIBCSDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15139 SMILE Clc1cccc2cccnc12 C9H6ClN 0 Marvin 26.1 7 2026-09-18 +CPD-15139 InChI InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H C9H6ClN 0 Marvin 26.1 7 2026-09-18 +CPD-15139 InChIKey RUSMDMDNFUYZTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15140 SMILE Oc1ccc2cccc(Cl)c2n1 C9H6ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-15140 InChI InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12) C9H6ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-15140 InChIKey JNXUGJMCFLONJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15141 SMILE Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H12ClN5O3 0 Marvin 26.1 7 2026-09-18 +CPD-15141 InChI InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 C10H12ClN5O3 0 Marvin 26.1 7 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SMILE CC(C)(C)[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 +CPD-15151 InChI InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 +CPD-15151 InChIKey YBRBMKDOPFTVDT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15152 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C47H70O3 0 Marvin 26.1 7 2026-09-18 +CPD-15152 InChI InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H70O3 0 Marvin 26.1 7 2026-09-18 +CPD-15152 InChIKey AFTBILPWMUSGIN-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 +CPD-15153 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H72O3 0 Marvin 26.1 7 2026-09-18 +CPD-15153 InChI InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H72O3 0 Marvin 26.1 7 2026-09-18 +CPD-15153 InChIKey FLYBTLROCQBHMR-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 +CPD-15154 SMILE [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 +CPD-15154 InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 +CPD-15154 InChIKey SXISMOAILJWTID-BQBZGAKWSA-N Marvin 26.1 7 2026-09-18 +CPD-15155 SMILE [NH3+][C@@H](Cc1cc(O)c2NC(CSc2c1)C([O-])=O)C([O-])=O C12H13N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-15155 InChI InChI=1S/C12H14N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7,14-15H,1,4,13H2,(H,16,17)(H,18,19)/p-1/t6-,7?/m0/s1 C12H13N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-15155 InChIKey ACUWXAUSGNGBKQ-PKPIPKONSA-M Marvin 26.1 7 2026-09-18 +CPD-15156 SMILE OC1CC(=O)c2c(O)cccc2C1 C10H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15156 InChI InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C10H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15156 InChIKey AQTKGZASUQVMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15157 SMILE ON=C([O-])[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-15157 InChI InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/p-3/t2-,3-,4+/m1/s1 C5H9NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-15157 InChIKey OHQFMJPEBPCIEQ-JJYYJPOSSA-K Marvin 26.1 7 2026-09-18 +CPD-15158 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(O)C(=N)N=C1[O-] C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD-15158 InChI InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD-15158 InChIKey QONOHPMEMVHOPP-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 +CPD-15159 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-15159 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-15159 InChIKey ZHQJVZLJDXWFFX-RPDRRWSUSA-N Marvin 26.1 7 2026-09-18 +CPD-15163 SMILE O=CC#C C3H2O 0 Marvin 26.1 7 2026-09-18 +CPD-15163 InChI InChI=1S/C3H2O/c1-2-3-4/h1,3H C3H2O 0 Marvin 26.1 7 2026-09-18 +CPD-15163 InChIKey IJNJLGFTSIAHEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15171 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15171 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15171 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15172 SMILE OC1=C2C(=O)C=C(OC2=CC(=O)C1=O)c1ccccc1 C15H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-15172 InChI InChI=1S/C15H8O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,19H C15H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-15172 InChIKey LSQWCIYRGVWPFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15175 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15175 InChI InChI=1S/C22H22O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/p-1/t15-,17-,18+,19-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15175 InChIKey YLOZPZMPWNUOJV-DRASZATQSA-M Marvin 26.1 7 2026-09-18 +CPD-15176 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15176 InChI InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/p-1/t14-,17-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15176 InChIKey IPQKDIRUZHOIOM-IAAKTDFRSA-M Marvin 26.1 7 2026-09-18 +CPD-15177 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15177 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15177 InChIKey CYXMSAANDYUEKO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 +CPD-15178 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15178 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15178 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +CPD-15179 SMILE CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15179 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15179 InChIKey IQBGVZDRJBTLDN-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 +CPD-15180 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12P -1 Marvin 26.1 7 2026-09-18 +CPD-15181 SMILE [O-]C(=O)\C=C\C(=C\C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-15181 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3- C7H3NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-15181 InChIKey WQSLVSOAROUIFS-XLFBNKDWSA-L Marvin 26.1 7 2026-09-18 +CPD-15182 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 +CPD-15182 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 +CPD-15182 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +CPD-15184 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 +CPD-15184 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6+,8+,9+,10+,11+,14-/m0/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 +CPD-15184 InChIKey ICMUIFDBEVJCQA-GFBFODDVSA-K Marvin 26.1 7 2026-09-18 +CPD-15186 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C36H57O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15186 InChI InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15186 InChIKey CZJIMKNMPZTDKL-KYCUXGCASA-M Marvin 26.1 7 2026-09-18 +CPD-15187 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1 C36H55O9 -1 Marvin 26.1 7 2026-09-18 +CPD-15187 InChI InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H55O9 -1 Marvin 26.1 7 2026-09-18 +CPD-15187 InChIKey CBJRVPYJFXDQDY-YHYIZMBSSA-M Marvin 26.1 7 2026-09-18 +CPD-15189 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15189 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15189 InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-M Marvin 26.1 7 2026-09-18 +CPD-15190 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1N)C([O-])=O C37H54NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15190 InChI InChI=1S/C37H55NO2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H54NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15190 InChIKey ZBVQLNVIBOLJDL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 +CPD-15191 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1N)C([O-])=O C37H54NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15191 InChI InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H54NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15191 InChIKey RDJHHAKRFMKPKL-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 +CPD-15192 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N)C([O-])=O C38H56NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15192 InChI InChI=1S/C38H57NO3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25,39H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H56NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15192 InChIKey DNPLRSNKHVWUBM-FRICUITQSA-M Marvin 26.1 7 2026-09-18 +CPD-15193 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C37H57NO 0 Marvin 26.1 7 2026-09-18 +CPD-15193 InChI InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H57NO 0 Marvin 26.1 7 2026-09-18 +CPD-15193 InChIKey JGVGCZFKHHNOKU-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 +CPD-15194 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C37H57NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15194 InChI InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H57NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15194 InChIKey JTLNJQPPHCEOEJ-FRICUITQSA-N Marvin 26.1 7 2026-09-18 +CPD-15195 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C38H59NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15195 InChI InChI=1S/C38H59NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,40H,10-14,16,18,20,22,24,26,39H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H59NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15195 InChIKey NEHNYHODQZCAIT-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 +CPD-15196 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C23H24O12 0 Marvin 26.1 7 2026-09-18 +CPD-15196 InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1 C23H24O12 0 Marvin 26.1 7 2026-09-18 +CPD-15196 InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-N Marvin 26.1 7 2026-09-18 +CPD-15197 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO[C@@H]2C[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C30H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-15197 InChI InChI=1S/C30H36O15/c1-11-4-19(24(35)26(37)22(11)33)42-10-21-25(36)27(38)28(39)30(45-21)44-20-9-14-15(32)7-13(31)8-16(14)43-29(20)12-5-17(40-2)23(34)18(6-12)41-3/h5-9,11,19,21-22,24-28,30,33,35-39H,4,10H2,1-3H3,(H2-,31,32,34)/t11-,19-,21-,22+,24+,25-,26-,27+,28-,30-/m1/s1 C30H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-15197 InChIKey CHZZPXBTKZRHEM-DKJRWSDTSA-N Marvin 26.1 7 2026-09-18 +CPD-15199 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15199 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15199 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +CPD-152 SMILE OC(CCCC([O-])=O)(CC([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-18 +CPD-152 InChI InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m0/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-18 +CPD-152 InChIKey LOUWLTSPEXZLSA-QMMMGPOBSA-K Marvin 26.1 7 2026-09-18 +CPD-15202 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1N C36H55NO 0 Marvin 26.1 7 2026-09-18 +CPD-15202 InChI InChI=1S/C36H55NO/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(38)25-26-36(34)37/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24,37H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ C36H55NO 0 Marvin 26.1 7 2026-09-18 +CPD-15202 InChIKey LIWLNTGCTKOWBJ-LAAQXVIISA-N Marvin 26.1 7 2026-09-18 +CPD-15203 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1O C36H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-15203 InChI InChI=1S/C36H54O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37)25-26-36(34)38/h13,15,17,19,21,23,25-27,37-38H,8-12,14,16,18,20,22,24H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ C36H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-15203 InChIKey GYXOFGKCNHUEPR-LAAQXVIISA-N Marvin 26.1 7 2026-09-18 +CPD-15204 SMILE O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15204 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4+,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15204 InChIKey AEMOLEFTQBMNLQ-AZLKCVHYSA-M Marvin 26.1 7 2026-09-18 +CPD-15205 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15205 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15205 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-18 +CPD-15206 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15206 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15206 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-18 +CPD-15207 SMILE CC(C)CC1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-15207 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9- C15H18N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-15207 InChIKey JYJCBJDZVMKEFV-LCYFTJDESA-N Marvin 26.1 7 2026-09-18 +CPD-15208 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15208 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15208 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-18 +CPD-15209 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15209 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15209 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 +CPD-15210 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15210 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15210 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-15211 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15211 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15211 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15212 SMILE [Fe+3].[Fe+3].CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-18 +CPD-15212 InChI InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/q;2*+3/p-1 C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-18 +CPD-15212 InChIKey PZBCTJOTVQDBKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15213 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15213 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15213 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +CPD-15215 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=N C38H57NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15215 InChI InChI=1S/C38H57NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,39H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+,39-38? C38H57NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15215 InChIKey FPUKDEHNDKJJGS-PQADOXGHSA-N Marvin 26.1 7 2026-09-18 +CPD-15216 SMILE COc1cc(ccc1N)C([O-])=O C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15216 InChI InChI=1S/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15216 InChIKey JNFGLYJROFAOQP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15217 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15217 InChI InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15217 InChIKey ZOWHLBOPCIHIHW-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 +CPD-15218 SMILE C[C@@]12C3OC3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15218 InChI InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9?,10-,11-,12-,13?,16-,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15218 InChIKey XNBWKKYPKJHUKD-SUPOWNCOSA-M Marvin 26.1 7 2026-09-18 +CPD-15219 SMILE C[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15219 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15219 InChIKey QZNPNKJXABGCRC-UYFOZJQFSA-N Marvin 26.1 7 2026-09-18 +CPD-15222 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-15222 InChI InChI=1S/C12H14O2/c1-11(6-3-4-9-13)7-5-8-12(2)10-14/h3-10H,1-2H3/b4-3+,7-5+,11-6+,12-8+ C12H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-15222 InChIKey NOURWHKLHSWPGX-KIUBFKPTSA-N Marvin 26.1 7 2026-09-18 +CPD-15224 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15224 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15224 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 +CPD-15225 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +CPD-15225 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 +CPD-15225 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 +CPD-15227 SMILE OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-15227 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-15227 InChIKey NABVFHUVYXEKSQ-OGADHKOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15228 SMILE C=C1CCOC1=O C5H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-15228 InChI InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 C5H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-15228 InChIKey GSLDEZOOOSBFGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15229 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H43N5O12P 3 Marvin 26.1 7 2026-09-18 +CPD-15229 InChI InChI=1S/C19H40N5O12P/c1-19(28)5-32-18(12(27)16(19)24-2)35-14-7(22)3-6(21)13(11(14)26)34-17-9(23)15(36-37(29,30)31)10(25)8(4-20)33-17/h6-18,24-28H,3-5,20-23H2,1-2H3,(H2,29,30,31)/p+3/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18+,19-/m0/s1 C19H43N5O12P 3 Marvin 26.1 7 2026-09-18 +CPD-15229 InChIKey KJWHNKZLQYVMOX-SBBYWOSISA-Q Marvin 26.1 7 2026-09-18 +CPD-15230 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H42N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-15230 InChI InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18+,19+/m1/s1 C19H42N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-15230 InChIKey URWAJWIAIPFPJE-RPMBBHDKSA-S Marvin 26.1 7 2026-09-18 +CPD-15231 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-15231 InChI InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-15231 InChIKey DNYGXMICFMACRA-XHEDQWPISA-S Marvin 26.1 7 2026-09-18 +CPD-15232 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O C21H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-15232 InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+/m1/s1 C21H46N5O7 5 Marvin 26.1 7 2026-09-18 +CPD-15232 InChIKey CIDUJQMULVCIBT-GYWOEZHASA-S Marvin 26.1 7 2026-09-18 +CPD-15233 SMILE NOCc1ccc(Br)c(O)c1 C7H8BrNO2 0 Marvin 26.1 7 2026-09-18 +CPD-15233 InChI InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2 C7H8BrNO2 0 Marvin 26.1 7 2026-09-18 +CPD-15233 InChIKey QNWOSJAGFSUDFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15234 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C50H55O30 -1 Marvin 26.1 7 2026-09-18 +CPD-15234 InChI InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1 C50H55O30 -1 Marvin 26.1 7 2026-09-18 +CPD-15234 InChIKey NXTHTMNXJOEVLR-RBRVVFPSSA-M Marvin 26.1 7 2026-09-18 +CPD-15236 SMILE O[C@H]1[C@H](O)C(=O)[C-](O)C(=O)[C@@H]1O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15236 InChI InChI=1S/C6H7O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9,12H/q-1/t1-,2-,3+ C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15236 InChIKey KWAOGGHHPYHYNN-FFEAPLRNSA-N Marvin 26.1 7 2026-09-18 +CPD-15237 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H246N2O71P3 -11 Marvin 26.1 7 2026-09-18 +CPD-15237 InChI InChI=1S/C143H257N2O71P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(161)198-86(66-60-54-48-42-35-29-23-17-11-5)72-102(163)203-127-104(145-98(159)71-85(65-59-53-47-41-34-28-22-16-10-4)197-99(160)67-61-55-49-43-36-30-24-18-12-6)133(195-81-95-107(166)126(202-101(162)70-84(151)64-58-52-46-40-33-27-21-15-9-3)103(134(200-95)216-219(190,191)192)144-97(158)69-83(150)63-57-51-45-39-32-26-20-14-8-2)201-96(125(127)214-217(184,185)186)82-196-142(140(180)181)74-93(211-143(141(182)183)73-87(152)105(164)121(212-143)88(153)75-146)124(123(213-142)90(155)77-148)207-139-118(177)129(131(215-218(187,188)189)122(206-139)89(154)76-147)209-138-117(176)128(208-137-115(174)108(167)106(165)94(78-149)199-137)116(175)120(205-138)92(157)80-193-135-113(172)109(168)111(170)119(204-135)91(156)79-194-136-114(173)110(169)112(171)130(210-136)132(178)179/h83-96,103-131,133-139,146-157,164-177H,7-82H2,1-6H3,(H,144,158)(H,145,159)(H,178,179)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)(H2,190,191,192)/p-11/t83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130+,131-,133-,134-,135+,136+,137-,138+,139-,142-,143-/m1/s1 C143H246N2O71P3 -11 Marvin 26.1 7 2026-09-18 +CPD-15237 InChIKey GUNRHXMLFRYHFF-CEUXQSLOSA-C Marvin 26.1 7 2026-09-18 +CPD-15238 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 +CPD-15238 InChI InChI=1S/C164H298N3O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(187)234-92(66-60-54-48-42-35-29-23-17-11-5)74-112(189)242-144-114(167-108(185)73-91(65-59-53-47-41-34-28-22-16-10-4)233-109(186)67-61-55-49-43-36-30-24-18-12-6)151(228-86-104-119(194)143(241-111(188)72-90(176)64-58-52-46-40-33-27-21-15-9-3)113(152(237-104)258-262(220,221)222)166-107(184)71-89(175)63-57-51-45-39-32-26-20-14-8-2)240-106(142(144)255-260(214,215)216)88-231-163(161(210)211)76-100(252-164(162(212)213)75-93(177)115(190)137(253-164)96(180)79-170)141(140(254-163)98(182)81-172)247-158-134(209)147(150(138(245-158)97(181)80-171)257-264(225,226)259-263(223,224)232-70-69-165)250-159-133(208)146(149(256-261(217,218)219)139(246-159)99(183)84-227-154-129(204)123(198)126(201)135(243-154)94(178)77-168)249-157-132(207)145(120(195)105(239-157)87-229-153-128(203)121(196)116(191)101(82-173)235-153)248-160-148(125(200)117(192)102(83-174)236-160)251-156-131(206)122(197)118(193)103(238-156)85-230-155-130(205)124(199)127(202)136(244-155)95(179)78-169/h89-106,113-160,168-183,190-209H,7-88,165H2,1-6H3,(H,166,184)(H,167,185)(H,210,211)(H,212,213)(H,223,224)(H,225,226)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t89-,90-,91-,92-,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116+,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131-,132-,133+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153+,154+,155+,156-,157-,158-,159+,160-,163-,164-/m1/s1 C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 +CPD-15238 InChIKey FZCDNPLWRSBPTA-AUDZSQHPSA-C Marvin 26.1 7 2026-09-18 +CPD-15240 SMILE O[C@@H]1[C@@H](O)[C@@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C12H12NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-15240 InChI InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12-/m0/s1 C12H12NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-15240 InChIKey QSUILVWOWLUOEU-LIJGXYGRSA-M Marvin 26.1 7 2026-09-18 +CPD-15241 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-15241 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-15241 InChIKey PXMCURAOQSNMOZ-MDKMTUDGSA-N Marvin 26.1 7 2026-09-18 +CPD-15242 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 +CPD-15242 InChI InChI=1S/C164H298N3O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(187)234-92(66-60-54-48-42-35-29-23-17-11-5)74-112(189)242-144-114(167-108(185)73-91(65-59-53-47-41-34-28-22-16-10-4)233-109(186)67-61-55-49-43-36-30-24-18-12-6)151(228-86-104-119(194)143(241-111(188)72-90(176)64-58-52-46-40-33-27-21-15-9-3)113(152(237-104)258-262(220,221)222)166-107(184)71-89(175)63-57-51-45-39-32-26-20-14-8-2)240-106(142(144)257-264(225,226)259-263(223,224)232-70-69-165)88-231-163(161(210)211)76-100(252-164(162(212)213)75-93(177)115(190)137(253-164)96(180)79-170)141(140(254-163)98(182)81-172)247-158-133(208)146(149(255-260(214,215)216)138(245-158)97(181)80-171)250-159-134(209)147(150(256-261(217,218)219)139(246-159)99(183)84-227-154-129(204)123(198)126(201)135(243-154)94(178)77-168)249-157-132(207)145(120(195)105(239-157)87-229-153-128(203)121(196)116(191)101(82-173)235-153)248-160-148(125(200)117(192)102(83-174)236-160)251-156-131(206)122(197)118(193)103(238-156)85-230-155-130(205)124(199)127(202)136(244-155)95(179)78-169/h89-106,113-160,168-183,190-209H,7-88,165H2,1-6H3,(H,166,184)(H,167,185)(H,210,211)(H,212,213)(H,223,224)(H,225,226)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t89-,90-,91-,92-,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116+,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131-,132-,133+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153+,154+,155+,156-,157-,158-,159+,160-,163-,164-/m1/s1 C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 +CPD-15242 InChIKey XXKCSBHBCFUNLE-AUDZSQHPSA-C Marvin 26.1 7 2026-09-18 +CPD-15243 SMILE CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-15243 InChI InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-15243 InChIKey VWYANPOOORUCFJ-MBVQSDBHSA-N Marvin 26.1 7 2026-09-18 +CPD-15244 SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15244 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15244 InChIKey KADPWMJVUVWQNK-STFCKWFXSA-I Marvin 26.1 7 2026-09-18 +CPD-15245 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)N1C=CC([O-])=NC1=O C9H9N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15245 InChI InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H9N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15245 InChIKey FCMSQGXJQIDTCO-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +CPD-15246 SMILE CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C53H86N5O22 -1 Marvin 26.1 7 2026-09-18 +CPD-15246 InChI InChI=1S/C53H86N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(75-33(60)21-27(2)22-34(61)78-53-48(73-8)47(72-7)43(71-6)28(3)74-53)23-35(62)76-31-26-57(4)38(50(68)58(5)37(31)51(69)70)45(80-52-42(66)39(63)30(24-54)77-52)46-41(65)40(64)44(79-46)36-49(67)56-32(59)25-55-36/h25,27-31,37-48,52-53,63-66H,9-24,26,54H2,1-8H3,(H,69,70)(H,56,59,67)/q-1/t27?,28?,29?,30?,31-,37-,38?,39+,40+,41-,42+,43?,44?,45?,46?,47+,48+,52?,53-/m0/s1 C53H86N5O22 -1 Marvin 26.1 7 2026-09-18 +CPD-15246 InChIKey HEJAWEPKKJTEID-QNNVJXAASA-N Marvin 26.1 7 2026-09-18 +CPD-15247 SMILE CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C53H85N5O25S -2 Marvin 26.1 7 2026-09-18 +CPD-15247 InChI InChI=1S/C53H86N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(77-33(60)21-27(2)22-34(61)80-53-48(75-8)47(74-7)42(73-6)28(3)76-53)23-35(62)78-31-26-57(4)38(50(67)58(5)37(31)51(68)69)44(82-52-40(64)39(63)30(24-54)79-52)45-41(65)46(83-84(70,71)72)43(81-45)36-49(66)56-32(59)25-55-36/h25,27-31,37-48,52-53,63-65H,9-24,26,54H2,1-8H3,(H,68,69)(H,56,59,66)(H,70,71,72)/q-1/p-1/t27?,28?,29?,30?,31-,37-,38?,39+,40+,41+,42?,43?,44?,45?,46+,47+,48+,52?,53-/m0/s1 C53H85N5O25S -2 Marvin 26.1 7 2026-09-18 +CPD-15247 InChIKey MKKDVNOVSUBBCL-QDGXOLTBSA-M Marvin 26.1 7 2026-09-18 +CPD-15248 SMILE CCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C51H81N5O25S -2 Marvin 26.1 7 2026-09-18 +CPD-15248 InChI InChI=1S/C51H82N5O25S/c1-9-10-11-12-13-14-15-16-17-18-27(75-31(58)19-25(2)20-32(59)78-51-46(73-8)45(72-7)40(71-6)26(3)74-51)21-33(60)76-29-24-55(4)36(48(65)56(5)35(29)49(66)67)42(80-50-38(62)37(61)28(22-52)77-50)43-39(63)44(81-82(68,69)70)41(79-43)34-47(64)54-30(57)23-53-34/h23,25-29,35-46,50-51,61-63H,9-22,24,52H2,1-8H3,(H,66,67)(H,54,57,64)(H,68,69,70)/q-1/p-1/t25?,26?,27?,28?,29-,35-,36?,37+,38+,39+,40?,41?,42?,43?,44+,45+,46+,50?,51-/m0/s1 C51H81N5O25S -2 Marvin 26.1 7 2026-09-18 +CPD-15248 InChIKey VEPHZQFQNJQYNX-RYEZYMTFSA-M Marvin 26.1 7 2026-09-18 +CPD-15249 SMILE CC(C)CCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC([O-])=O C43H66N5O21S -3 Marvin 26.1 7 2026-09-18 +CPD-15249 InChI InChI=1S/C43H68N5O21S/c1-21(2)13-11-9-7-6-8-10-12-14-23(64-28(52)16-22(3)15-27(50)51)17-29(53)65-25-20-47(4)32(41(58)48(5)31(25)42(59)60)37(68-43-34(55)33(54)24(18-44)66-43)38-35(56)39(69-70(61,62)63)36(67-38)30-40(57)46-26(49)19-45-30/h19,21-25,31-39,43,54-56H,6-18,20,44H2,1-5H3,(H,50,51)(H,59,60)(H,46,49,57)(H,61,62,63)/q-1/p-2/t22?,23?,24?,25-,31-,32?,33+,34+,35+,36?,37?,38?,39+,43?/m0/s1 C43H66N5O21S -3 Marvin 26.1 7 2026-09-18 +CPD-15249 InChIKey HFJDNSJIOVRCBP-HAJOSUABSA-L Marvin 26.1 7 2026-09-18 +CPD-15250 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -2 Marvin 26.1 7 2026-09-18 +CPD-15250 InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1 C43H87O6P -2 Marvin 26.1 7 2026-09-18 +CPD-15250 InChIKey UKQGAMWGTOTQPC-ALOLAALWSA-L Marvin 26.1 7 2026-09-18 +CPD-15251 SMILE CCC(C)CCCC(C)CCCC(C)CCCC(C)C C20H42 0 Marvin 26.1 7 2026-09-18 +CPD-15251 InChI InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3 C20H42 0 Marvin 26.1 7 2026-09-18 +CPD-15251 InChIKey GGYKPYDKXLHNTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15252 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C C19H40 0 Marvin 26.1 7 2026-09-18 +CPD-15252 InChI InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3 C19H40 0 Marvin 26.1 7 2026-09-18 +CPD-15252 InChIKey XOJVVFBFDXDTEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15253 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15253 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15253 InChIKey JXITWCJAPKTFER-DDEUYAGPSA-K Marvin 26.1 7 2026-09-18 +CPD-15254 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O C18H38N4O11 4 Marvin 26.1 7 2026-09-18 +CPD-15254 InChI InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1 C18H38N4O11 4 Marvin 26.1 7 2026-09-18 +CPD-15254 InChIKey FQALWUBUOWECTR-WSWRBCCJSA-R Marvin 26.1 7 2026-09-18 +CPD-15255 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15255 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15255 InChIKey ZEUIOZPPYUDCRR-YLALLHFRSA-K Marvin 26.1 7 2026-09-18 +CPD-15256 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H98O11P -1 Marvin 26.1 7 2026-09-18 +CPD-15256 InChI InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/p-1/t37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-/m1/s1 C49H98O11P -1 Marvin 26.1 7 2026-09-18 +CPD-15256 InChIKey JTCUWWRWFRHYJL-OFPJJYCCSA-M Marvin 26.1 7 2026-09-18 +CPD-15257 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-15257 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-15257 InChIKey REWAKYJADCBFMU-BMCGWPBGSA-M Marvin 26.1 7 2026-09-18 +CPD-15258 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OCC[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C45H94NO6P 0 Marvin 26.1 7 2026-09-18 +CPD-15258 InChI InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1 C45H94NO6P 0 Marvin 26.1 7 2026-09-18 +CPD-15258 InChIKey YCISYUZWCSTBCY-FQWNWDHISA-N Marvin 26.1 7 2026-09-18 +CPD-15259 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-15259 InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C27H33N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-15259 InChIKey LRXYHMMJJCTUMY-GWXUGYLUSA-N Marvin 26.1 7 2026-09-18 +CPD-15260 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-15260 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-15260 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-18 +CPD-15261 SMILE COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C32H41N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-15261 InChI InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1 C32H41N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-15261 InChIKey ACGHJVZDNQZJOV-BMOJZYMJSA-N Marvin 26.1 7 2026-09-18 +CPD-15262 SMILE COc1ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15262 InChI InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/p-1/t19-,20-/m0/s1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15262 InChIKey XNRPVPHNDQHWLJ-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 +CPD-15263 SMILE CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15263 InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/p-1/t18-,19-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15263 InChIKey GLWYBXPXOSKQAW-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +CPD-15264 SMILE CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15264 InChI InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/p-1/t18-,19-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15264 InChIKey CBQDILZSSFDSDL-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +CPD-15265 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15265 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15265 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 +CPD-15266 SMILE COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-15266 InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 C22H25N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-15266 InChIKey DBEYVIGIPJSTOR-FHWLQOOXSA-N Marvin 26.1 7 2026-09-18 +CPD-15267 SMILE CC(C)=C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N1CCC[C@H]1C2=O C21H23N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-15267 InChI InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1 C21H23N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-15267 InChIKey LQXCSIKDOISJTI-BZSNNMDCSA-N Marvin 26.1 7 2026-09-18 +CPD-15268 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-15268 InChI InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1 C22H25N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-15268 InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-N Marvin 26.1 7 2026-09-18 +CPD-15269 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(ccc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-15269 InChI InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/t17-,18-,19+,20-,21-/m1/s1 C21H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-15269 InChIKey RXQNESSHTIRLBK-YMQHIKHWSA-N Marvin 26.1 7 2026-09-18 +CPD-15272 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(ccc23)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-15272 InChI InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h1-8,17-22,25-27H,9H2,(H-,23,24)/t17-,18-,19+,20-,21-/m1/s1 C21H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-15272 InChIKey SRKBASTXQAAMHZ-YMQHIKHWSA-N Marvin 26.1 7 2026-09-18 +CPD-15273 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15273 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15273 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +CPD-15274 SMILE CC1(C)[C@@H]2CC34CCCN3C(=O)C2(C[C@]11Nc2ccccc2C1=O)N=C4[O-] C21H22N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15274 InChI InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/p-1/t14-,19?,20?,21+/m0/s1 C21H22N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15274 InChIKey MWOFPQAPILIIPR-XJPVNGNMSA-M Marvin 26.1 7 2026-09-18 +CPD-15275 SMILE Oc1ccc(cc1)C(=O)CCc1c(O)cc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-15275 InChI InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)13(18)6-5-12-14(19)7-11(17)8-15(12)20/h1-4,7-8,16-17,19-20H,5-6H2 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-15275 InChIKey BGXMCVFPVOOLOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15276 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-15276 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-15276 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-15277 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 +CPD-15277 InChI InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 +CPD-15277 InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N Marvin 26.1 7 2026-09-18 +CPD-15279 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 +CPD-15279 InChI InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-2/t10-,11-,12-,31?/m0/s1 C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 +CPD-15279 InChIKey SJHLSLUUWIBQNS-TYLCEOGASA-L Marvin 26.1 7 2026-09-18 +CPD-15280 SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-15280 InChI InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C9H15N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-15280 InChIKey GPPYTCRVKHULJH-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-15281 SMILE COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O C16H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-15281 InChI InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 C16H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-15281 InChIKey JWRQVQWBNRGGPK-PMQCXRHVSA-N Marvin 26.1 7 2026-09-18 +CPD-15283 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15283 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15283 InChIKey XWTGDGASXRARSP-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +CPD-15284 SMILE O[C@H](CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C25H23O15 -1 Marvin 26.1 7 2026-09-18 +CPD-15284 InChI InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(34)21(33)20(32)18(40-25)8-37-19(31)7-15(30)24(35)36/h1-6,15,18,20-22,25,30,32-34H,7-8H2,(H4-,26,27,28,29,35,36)/p-1/t15-,18-,20-,21+,22-,25-/m1/s1 C25H23O15 -1 Marvin 26.1 7 2026-09-18 +CPD-15284 InChIKey ROSVQRYSFQBSRT-FOQZLENISA-M Marvin 26.1 7 2026-09-18 +CPD-15285 SMILE C[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-15285 InChI InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-15285 InChIKey CYZKJBZEIFWZSR-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-15286 SMILE OC[C@H]1O[C@@H](OC(=O)C[C@H](O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C10H15O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15286 InChI InChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(19-4)20-5(13)1-3(12)9(17)18/h3-4,6-8,10-12,14-16H,1-2H2,(H,17,18)/p-1/t3-,4+,6+,7-,8+,10-/m0/s1 C10H15O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15286 InChIKey JNPIKEGPAFWHLI-RFSIWRIWSA-M Marvin 26.1 7 2026-09-18 +CPD-15287 SMILE O[C@H](CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C25H23O14 -1 Marvin 26.1 7 2026-09-18 +CPD-15287 InChI InChI=1S/C25H24O14/c26-11-3-1-10(2-4-11)23-17(7-13-14(28)5-12(27)6-16(13)37-23)38-25-22(33)21(32)20(31)18(39-25)9-36-19(30)8-15(29)24(34)35/h1-7,15,18,20-22,25,29,31-33H,8-9H2,(H3-,26,27,28,34,35)/p-1/t15-,18-,20-,21+,22-,25-/m1/s1 C25H23O14 -1 Marvin 26.1 7 2026-09-18 +CPD-15287 InChIKey MTZMEPTUCWLNRV-FOQZLENISA-M Marvin 26.1 7 2026-09-18 +CPD-15288 SMILE O[C@H](CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C25H23O16 -1 Marvin 26.1 7 2026-09-18 +CPD-15288 InChI InChI=1S/C25H24O16/c26-9-3-11(27)10-5-16(23(39-15(10)4-9)8-1-12(28)19(32)13(29)2-8)40-25-22(35)21(34)20(33)17(41-25)7-38-18(31)6-14(30)24(36)37/h1-5,14,17,20-22,25,30,33-35H,6-7H2,(H5-,26,27,28,29,32,36,37)/p-1/t14-,17-,20-,21+,22-,25-/m1/s1 C25H23O16 -1 Marvin 26.1 7 2026-09-18 +CPD-15288 InChIKey XISWFINDKWMOOA-AWKPNKRMSA-M Marvin 26.1 7 2026-09-18 +CPD-15289 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 +CPD-15289 InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)38-12-5-14(31)13-7-16(40-27-24(37)22(35)20(33)18(9-29)42-27)25(39-15(13)6-12)10-1-3-11(30)4-2-10/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +CPD-15289 InChIKey WPXSQNMAMZEQBN-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 +CPD-15290 SMILE OC[C@H]1O[C@@H](OC2=C(OC3=CC(C=C([O-])C3=C2)=[O+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O17 0 Marvin 26.1 7 2026-09-18 +CPD-15290 InChI InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-18 +CPD-15290 InChIKey JVROXMCODLRLLV-LCENJUANSA-N Marvin 26.1 7 2026-09-18 +CPD-15291 SMILE Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C22H18O11 0 Marvin 26.1 7 2026-09-18 +CPD-15291 InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-18 +CPD-15291 InChIKey WMBWREPUVVBILR-WIYYLYMNSA-N Marvin 26.1 7 2026-09-18 +CPD-15293 SMILE CCC([O-])=C1C(=O)CC(CC1=O)C([O-])=O C10H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15293 InChI InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/p-2/b9-6- C10H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15293 InChIKey HLVQZEMFVYGIGH-TWGQIWQCSA-L Marvin 26.1 7 2026-09-18 +CPD-15294 SMILE O[C@H]1[C@H](O)[C@H]2COC(=O)CC(O)C(=O)OC[C@@H]3O[C@H](Oc4cc([O-])cc5[o+]c(c(O[C@H](O2)[C@@H]1O)cc45)-c1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H]3O C31H32O18 0 Marvin 26.1 7 2026-09-18 +CPD-15294 InChI InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/t15?,19-,20+,22-,23+,24+,25-,26+,27-,30+,31-/m1/s1 C31H32O18 0 Marvin 26.1 7 2026-09-18 +CPD-15294 InChIKey MDSZBCFPVUABGB-IARMHKLFSA-N Marvin 26.1 7 2026-09-18 +CPD-15295 SMILE O[C@H]1[C@H](O)[C@H]2COC(=O)CC(O)C(=O)OC[C@@H]3O[C@H](Oc4cc([O-])cc5[o+]c(c(O[C@H](O2)[C@@H]1O)cc45)-c1ccc(O)c(O)c1)[C@@H](O)[C@H](O)[C@H]3O C31H32O19 0 Marvin 26.1 7 2026-09-18 +CPD-15295 InChI InChI=1S/C31H32O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,19-20,22-27,30-31,35,37-42H,7-9H2,(H2-,32,33,34)/t15?,19-,20+,22-,23+,24+,25-,26+,27-,30+,31-/m1/s1 C31H32O19 0 Marvin 26.1 7 2026-09-18 +CPD-15295 InChIKey QFZHDMKCXNVVKG-IARMHKLFSA-N Marvin 26.1 7 2026-09-18 +CPD-15297 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](C([O-])=O)[N+](=CC=C5C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 +CPD-15297 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21+,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 +CPD-15297 InChIKey BRMDRKOAVZEJCS-WJBZLOKGSA-M Marvin 26.1 7 2026-09-18 +CPD-15299 SMILE CC(C)c1cc(c(C)cc1OC(=O)N1CCCCC1)[N+](C)(C)C C19H31N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-15299 InChI InChI=1S/C19H31N2O2/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20/h12-14H,7-11H2,1-6H3/q+1 C19H31N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-15299 InChIKey DAWHVWFOONWLEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-153 SMILE [O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O C8H7O6 -3 Marvin 26.1 7 2026-09-18 +CPD-153 InChI InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4- C8H7O6 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3 C39H68O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-15301 InChIKey UVCQOKDZGIAHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15302 SMILE C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC([O-])=[NH+]c1c(O)ccc(C([O-])=O)c1O)C(=O)C=C4 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-15302 InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-15302 InChIKey CSOMAHTTWTVBFL-OFBLZTNGSA-M Marvin 26.1 7 2026-09-18 +CPD-15303 SMILE [O-]C(=O)[C@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15303 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15303 InChIKey DWAKNKKXGALPNW-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-15304 SMILE c1ccc2c(c1)[nH]c1c[nH+]ccc21 C11H9N2 1 Marvin 26.1 7 2026-09-18 +CPD-15304 InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/p+1 C11H9N2 1 Marvin 26.1 7 2026-09-18 +CPD-15304 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15305 SMILE OC[C@@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15305 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6+/m1/s1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15305 InChIKey ZGVMPFVEKWHFKX-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 +CPD-15306 SMILE C[C@@H](O)[C@@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15306 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15306 InChIKey LHQIJBMDNUYRAM-AWFVSMACSA-O Marvin 26.1 7 2026-09-18 +CPD-15307 SMILE c1cnc2ncncc2n1 C6H4N4 0 Marvin 26.1 7 2026-09-18 +CPD-15307 InChI InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C6H4N4 0 Marvin 26.1 7 2026-09-18 +CPD-15307 InChIKey CPNGPNLZQNNVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15308 SMILE OC[C@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15308 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6-/m0/s1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15308 InChIKey ZGVMPFVEKWHFKX-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 +CPD-15309 SMILE Oc1nc([O-])c2nccnc2n1 C6H3N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15309 InChI InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/p-1 C6H3N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15309 InChIKey UYEUUXMDVNYCAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15310 SMILE C[C@H](O)[C@H](O)c1cnc2[NH+]=C([O-])NC(O)c2n1 C9H12N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-15310 InChI InChI=1S/C9H12N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,6,8,14-16H,1H3,(H2,10,12,13,17)/t3-,6-,8?/m0/s1 C9H12N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-15310 InChIKey AEKCRCJCGPCCRN-PRKKPRNGSA-N Marvin 26.1 7 2026-09-18 +CPD-15311 SMILE C[C@H](O)[C@@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15311 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6+/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15311 InChIKey LHQIJBMDNUYRAM-BBIVZNJYSA-O Marvin 26.1 7 2026-09-18 +CPD-15312 SMILE C[C@@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15312 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6+/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15312 InChIKey LHQIJBMDNUYRAM-CVYQJGLWSA-O Marvin 26.1 7 2026-09-18 +CPD-15313 SMILE C[C@@H](O)[C@@H](O)c1cnc2C(O)=NC(=[NH2+])Nc2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15313 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/p+1/t3-,6-/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15313 InChIKey LNXRKRFGNHXANN-AWFVSMACSA-O Marvin 26.1 7 2026-09-18 +CPD-15314 SMILE C[C@H](O)[C@H](O)c1cnc2C(O)=NC(=[NH2+])Nc2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15314 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15314 InChIKey LNXRKRFGNHXANN-DZSWIPIPSA-O Marvin 26.1 7 2026-09-18 +CPD-15315 SMILE COC(=O)c1ccccc1N C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15315 InChI InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15315 InChIKey VAMXMNNIEUEQDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15316 SMILE CC(=O)OC\C=C\c1ccccc1 C11H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-15316 InChI InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ C11H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-15316 InChIKey WJSDHUCWMSHDCR-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 +CPD-15317 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15317 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15317 InChIKey KTVPXOYAKDPRHY-SOOFDHNKSA-L Marvin 26.1 7 2026-09-18 +CPD-15318 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15318 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15318 InChIKey KTVPXOYAKDPRHY-AIHAYLRMSA-L Marvin 26.1 7 2026-09-18 +CPD-15319 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15319 InChI InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6?/m0/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15319 InChIKey ONTAOGAXMOTXQW-FWRGRRDFSA-M Marvin 26.1 7 2026-09-18 +CPD-15320 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-15320 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-15320 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +CPD-15321 SMILE [NH3+][C@@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-15321 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-15321 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CPD-15322 SMILE [NH3+][C@@H](CCc1ccccc1)C([O-])=O C10H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15322 InChI InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15322 InChIKey JTTHKOPSMAVJFE-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-15323 SMILE OC(CC([O-])=O)(Cc1ccccc1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15323 InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15323 InChIKey ZNAJIKYTBCGAQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15324 SMILE OC(C(Cc1ccccc1)C([O-])=O)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15324 InChI InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15324 InChIKey SDRCJDXJFGYTRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15325 SMILE [O-]C(=O)C(Cc1ccccc1)C(=O)C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15325 InChI InChI=1S/C11H10O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-15325 InChIKey FQQOIIGFBAVLQP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15326 SMILE [O-]C(=O)C(=O)CCc1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15326 InChI InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15326 InChIKey PPKAIMDMNWBOKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15327 SMILE CC(C)C[C@H](N=C([O-])[C@H](CCc1ccccc1)N=C([O-])C[NH+]1CCOCC1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 C40H54N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-15327 InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p-3/t31-,32-,33-,34-,40+/m0/s1 C40H54N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-15327 InChIKey BLMPQMFVWMYDKT-NZTKNTHTSA-K Marvin 26.1 7 2026-09-18 +CPD-15328 SMILE [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C([O-])=O)C(=O)N1CCCC1C([O-])=O C21H31N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-15328 InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18?/m0/s1 C21H31N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-15328 InChIKey RLAWWYSOJDYHDC-UBFHEZILSA-N Marvin 26.1 7 2026-09-18 +CPD-15329 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15329 InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15329 InChIKey XPCFTKFZXHTYIP-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 +CPD-15332 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15332 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15332 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15344 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15344 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15344 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-15345 SMILE C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15345 InChI InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15345 InChIKey IRZQDMYEJPNDEN-CBAPKCEASA-N Marvin 26.1 7 2026-09-18 +CPD-15346 SMILE CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](Oc3ccc(C[C@H]4N=C([O-])[C@@H](N=C([O-])CN=C([O-])[C@H](CO)N=C([O-])[C@H](N=C([O-])[C@@H]([NH+]=C4[O-])[C@@H](O)[C@@H]4CNC(=[NH2+])N4)[C@@H](O)[C@@H]4CNC(=[NH2+])N4[C@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](C)c4ccccc4)cc3)[C@@H](O)[C@H]2O)[C@H]1O C58H81N12O26 -3 Marvin 26.1 7 2026-09-18 +CPD-15346 InChI InChI=1S/C58H84N12O26/c1-21(2)13-33(75)94-47-39(78)30(19-72)92-56(45(47)84)95-46-31(20-73)93-55(44(83)41(46)80)91-25-11-9-23(10-12-25)14-26-49(86)68-35(37(76)27-15-62-57(59)66-27)52(89)69-36(38(77)29-16-63-58(60)70(29)53-42(81)40(79)43(82)54(90)96-53)51(88)65-28(18-71)48(85)61-17-32(74)67-34(50(87)64-26)22(3)24-7-5-4-6-8-24/h4-12,21-22,26-31,34-47,53-56,71-73,76-84,90H,13-20H2,1-3H3,(H2,60,63)(H,61,85)(H,64,87)(H,65,88)(H,67,74)(H,68,86)(H,69,89)(H3,59,62,66)/p-3/t22-,26+,27-,28-,29-,30+,31+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47-,53-,54-,55-,56+/m0/s1 C58H81N12O26 -3 Marvin 26.1 7 2026-09-18 +CPD-15346 InChIKey HGEQEKWFMRZMKT-ONIHXMSRSA-K Marvin 26.1 7 2026-09-18 +CPD-15348 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15348 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)6(15)9(18)12(25-3)26-10-4(2-23-27(20,21)22)24-11(19)8(17)7(10)16/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15348 InChIKey UUNDNXAUGOYPPT-ASMJPISFSA-L Marvin 26.1 7 2026-09-18 +CPD-15349 SMILE OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15349 InChI InChI=1S/C12H23O14P/c13-3-12(19)10(6(15)4(14)1-23-12)26-11-9(18)8(17)7(16)5(25-11)2-24-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15349 InChIKey AASZVRNECXIAGT-GWRCVIBKSA-L Marvin 26.1 7 2026-09-18 +CPD-15351 SMILE CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)\C(\[O-])=N\[C@@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2O)[C@@H](O)[C@@H]1O C23H28NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-15351 InChI InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/p-1/b8-5+/t13-,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1 C23H28NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-15351 InChIKey YQYJSBFKSSDGFO-YFPNOICHSA-M Marvin 26.1 7 2026-09-18 +CPD-15352 SMILE CO[C@@H]1[C@H](C)O[C@H](OCC(=O)[C@H]2O[C@@H](Oc3ccc(\C=C(/C)\C(\[O-])=N\[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(ncnc45)N(C)C)cc3O)[C@@H](O)[C@@H]2O)[C@@H](C)[C@H]1OC C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 +CPD-15352 InChI InChI=1S/C37H50N6O14/c1-16(34(50)41-24-23(12-44)55-35(26(24)47)43-15-40-25-32(42(4)5)38-14-39-33(25)43)10-19-8-9-22(20(45)11-19)56-37-28(49)27(48)31(57-37)21(46)13-53-36-17(2)29(51-6)30(52-7)18(3)54-36/h8-11,14-15,17-18,23-24,26-31,35-37,44-45,47-49H,12-13H2,1-7H3,(H,41,50)/p-1/b16-10+/t17-,18-,23+,24+,26+,27-,28-,29+,30+,31+,35+,36-,37+/m0/s1 C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 +CPD-15352 InChIKey NNAYAGCYEIUGRC-CKMIHJLVSA-M Marvin 26.1 7 2026-09-18 +CPD-15353 SMILE COc1ccc(\C=C(/N)\C(\O)=N\[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1O C22H27N7O6 0 Marvin 26.1 7 2026-09-18 +CPD-15353 InChI InChI=1S/C22H27N7O6/c1-28(2)19-17-20(25-9-24-19)29(10-26-17)22-18(32)16(15(8-30)35-22)27-21(33)12(23)6-11-4-5-14(34-3)13(31)7-11/h4-7,9-10,15-16,18,22,30-32H,8,23H2,1-3H3,(H,27,33)/b12-6-/t15-,16-,18-,22-/m1/s1 C22H27N7O6 0 Marvin 26.1 7 2026-09-18 +CPD-15353 InChIKey UKSNPQPAROIFBP-NDHCZCPUSA-N Marvin 26.1 7 2026-09-18 +CPD-15358 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18N2O11 -2 Marvin 26.1 7 2026-09-18 +CPD-15358 InChI InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/p-2/t11-,12-/m0/s1 C20H18N2O11 -2 Marvin 26.1 7 2026-09-18 +CPD-15358 InChIKey KLXJDVFEFZPIMN-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 +CPD-15360 SMILE CC(C)=CCNc1nc([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H18N5O10P2S -3 Marvin 26.1 7 2026-09-18 +CPD-15361 SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15361 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15361 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-I Marvin 26.1 7 2026-09-18 +CPD-15362 SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15362 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15362 InChIKey LAECEUXZOONXDY-NWGWHIGPSA-I Marvin 26.1 7 2026-09-18 +CPD-15363 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15363 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15363 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 +CPD-15364 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15364 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15364 InChIKey BHVZCCKRRPYXCV-MGNVXPIMSA-I Marvin 26.1 7 2026-09-18 +CPD-15365 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15365 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,11,14,25-28,32-34,38,47,50-51H,4,7-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b6-5-,14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15365 InChIKey QEBZGOIPMJEISG-APEVUUACSA-I Marvin 26.1 7 2026-09-18 +CPD-15366 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15366 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h13,16,27-30,34-36,40,49,52-53H,4-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b16-13-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15366 InChIKey JJYIVZKVZZSDMC-GXVFDTDKSA-I Marvin 26.1 7 2026-09-18 +CPD-15367 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15367 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16,27-30,34-36,40,49,52-53H,4,7-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,16-13-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15367 InChIKey YXBOBEUNDFMUCP-UBNAOBJYSA-I Marvin 26.1 7 2026-09-18 +CPD-15368 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15368 InChI InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-28,30,34-36,40,49,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b14-11-/t28-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15368 InChIKey NQXRRZBOZBKGIU-MHAUFEDZSA-I Marvin 26.1 7 2026-09-18 +CPD-15369 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15369 InChI InChI=1S/C41H72N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-30,34-36,40,49-50,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15369 InChIKey CHMQNMKVOYFHHX-SGPQCWJRSA-I Marvin 26.1 7 2026-09-18 +CPD-15370 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15370 InChI 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InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15381 InChIKey SERHXTVXHNVDKA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-15382 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15382 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15382 InChIKey BJHIKXHVCXFQLS-UYFOZJQFSA-N Marvin 26.1 7 2026-09-18 +CPD-15383 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15383 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15383 InChIKey GZCGUPFRVQAUEE-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +CPD-15384 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C20H32N6O8 -4 Marvin 26.1 7 2026-09-18 +CPD-15384 InChI InChI=1S/C20H36N6O8/c1-10(22)16(28)26-14(20(33)34)7-8-15(27)25-13(6-4-5-9-21)18(30)23-11(2)17(29)24-12(3)19(31)32/h10-14H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,29)(H,25,27)(H,26,28)(H,31,32)(H,33,34)/p-4/t10-,11+,12+,13-,14-/m0/s1 C20H32N6O8 -4 Marvin 26.1 7 2026-09-18 +CPD-15384 InChIKey MCIBYIIODNXVSL-ZSLBOAEBSA-J Marvin 26.1 7 2026-09-18 +CPD-15385 SMILE COC([O-])=N[C@@H](C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n12)C(=O)OC C21H27N6O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15385 InChI InChI=1S/C21H28N6O10/c1-8-9(5-10(29)12(19(33)35-3)24-21(34)36-4)27-17(32)13-16(25(2)20(27)23-8)26(7-22-13)18-15(31)14(30)11(6-28)37-18/h7,10-12,14-15,18,28-31H,5-6H2,1-4H3,(H,24,34)/p-1/t10?,11-,12+,14-,15-,18-/m1/s1 C21H27N6O10 -1 Marvin 26.1 7 2026-09-18 +CPD-15385 InChIKey OBCAXUIWCCSJPT-JPZHCBQBSA-M Marvin 26.1 7 2026-09-18 +CPD-15386 SMILE Cc1cn2c(Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=O)n1 C13H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15386 InChI InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1 C13H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15386 InChIKey QUZQVVNSDQCAOL-WOUKDFQISA-N Marvin 26.1 7 2026-09-18 +CPD-15387 SMILE CN1c2nc(C)cn2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C14H17N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15387 InChI InChI=1S/C14H17N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-22H,4H2,1-2H3/t7-,9-,10-,13-/m1/s1 C14H17N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15387 InChIKey JCZSFCLRSONYLH-QYVSTXNMSA-N Marvin 26.1 7 2026-09-18 +CPD-15388 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n2c1C C14H17N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15388 InChI InChI=1S/C14H17N5O5/c1-5-6(2)19-12(23)8-11(17-14(19)16-5)18(4-15-8)13-10(22)9(21)7(3-20)24-13/h4,7,9-10,13,20-22H,3H2,1-2H3,(H,16,17)/t7-,9-,10-,13-/m1/s1 C14H17N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15388 InChIKey BINGDNLMMYSZFR-QYVSTXNMSA-N Marvin 26.1 7 2026-09-18 +CPD-15389 SMILE CN1c2nc(C)c(C)n2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C15H19N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15389 InChI InChI=1S/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10-,11-,14-/m1/s1 C15H19N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-15389 InChIKey HOEIPINIBKBXTJ-IDTAVKCVSA-N Marvin 26.1 7 2026-09-18 +CPD-15390 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 +CPD-15390 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 +CPD-15390 InChIKey YOULUYQLPWJYAF-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +CPD-15391 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])([O-])=O)[C@@H](CO)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-15391 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-15391 InChIKey UEUPTUCWIHOIMK-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +CPD-15392 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 +CPD-15392 InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 +CPD-15392 InChIKey FVSAHFFHPOLBLL-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +CPD-15393 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 +CPD-15393 InChI InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 +CPD-15393 InChIKey LXKGKXYIAAKOCT-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +CPD-15399 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n2c1CCC([NH3+])C([O-])=O C17H22N6O7 0 Marvin 26.1 7 2026-09-18 +CPD-15399 InChI InChI=1S/C17H22N6O7/c1-6-8(3-2-7(18)16(28)29)23-14(27)10-13(21-17(23)20-6)22(5-19-10)15-12(26)11(25)9(4-24)30-15/h5,7,9,11-12,15,24-26H,2-4,18H2,1H3,(H,20,21)(H,28,29)/t7?,9-,11-,12-,15-/m1/s1 C17H22N6O7 0 Marvin 26.1 7 2026-09-18 +CPD-15399 InChIKey LJPGDRLVCXGOBU-MEUKVILTSA-N Marvin 26.1 7 2026-09-18 +CPD-154 SMILE OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H10NO6 0 Marvin 26.1 7 2026-09-18 +CPD-15400 SMILE [CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H13N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15400 InChI InChI=1S/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H13N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-15400 InChIKey FMJPFPZKXLRBOJ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +CPD-15401 SMILE CN1c2nc(C)c(CCC([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C18H24N6O7 0 Marvin 26.1 7 2026-09-18 +CPD-15401 InChI InChI=1S/C18H24N6O7/c1-7-9(4-3-8(19)17(29)30)24-15(28)11-14(22(2)18(24)21-7)23(6-20-11)16-13(27)12(26)10(5-25)31-16/h6,8,10,12-13,16,25-27H,3-5,19H2,1-2H3,(H,29,30)/t8?,10-,12-,13-,16-/m1/s1 C18H24N6O7 0 Marvin 26.1 7 2026-09-18 +CPD-15401 InChIKey WFCOGXPRDSFHPT-PQNMNNSOSA-N Marvin 26.1 7 2026-09-18 +CPD-15403 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[S+](CC[C@H]([NH3+])C([O-])=O)CC([O-])=O)[C@@H](O)[C@H]1O C16H23N6O7S 1 Marvin 26.1 7 2026-09-18 +CPD-15403 InChI InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/p+1/t7-,8+,11+,12+,15+,30?/m0/s1 C16H23N6O7S 1 Marvin 26.1 7 2026-09-18 +CPD-15403 InChIKey VFFTYSZNZJBRBG-DYXDMYNLSA-O Marvin 26.1 7 2026-09-18 +CPD-15405 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15405 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15405 InChIKey PNNNRSAQSRJVSB-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +CPD-15406 SMILE C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15406 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15406 InChIKey PNNNRSAQSRJVSB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 +CPD-15407 SMILE CC(O)[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15407 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7?,8-,9+,10+,11+,12+,13-,15-/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15407 InChIKey NPFKVELMLMVECN-XDLUZWQFSA-K Marvin 26.1 7 2026-09-18 +CPD-15408 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15408 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15408 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15409 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15409 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15409 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-1541 SMILE ON=NO H2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-1541 InChI InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) H2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-1541 InChIKey NFMHSPWHNQRFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15411 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-15411 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-15411 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 +CPD-15412 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-15412 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-15412 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-18 +CPD-15413 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-15413 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-15413 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-18 +CPD-15414 SMILE [NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-15414 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-15414 InChIKey XHNWDEHKMJLKGG-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 +CPD-15415 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-15415 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-15415 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15416 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-15416 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-15416 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15417 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 +CPD-15417 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 +CPD-15417 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-18 +CPD-15418 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15418 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15-/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15418 InChIKey DVDRTBMEUQUIJJ-PQDOKGBGSA-K Marvin 26.1 7 2026-09-18 +CPD-15419 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 +CPD-15419 InChI InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 +CPD-15419 InChIKey FLWNVTUDIWPFJL-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 +CPD-15420 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-15420 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-15420 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 +CPD-15421 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-15421 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30-,34-/m1/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-15421 InChIKey FJAQNRBDVKIIKK-LFLQOBSNSA-M Marvin 26.1 7 2026-09-18 +CPD-15422 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15422 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15422 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15423 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15423 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15423 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15424 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 +CPD-15424 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 +CPD-15424 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-15425 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C19H40N5O12 3 Marvin 26.1 7 2026-09-18 +CPD-15425 InChI InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C19H40N5O12 3 Marvin 26.1 7 2026-09-18 +CPD-15425 InChIKey PRWQRPNQDIKFBR-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 +CPD-15426 SMILE CC1(C)OC(O)[C@H](O)[C@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-15426 InChI InChI=1S/C7H14O5/c1-7(2)5(10)3(8)4(9)6(11)12-7/h3-6,8-11H,1-2H3/t3-,4+,5+,6?/m0/s1 C7H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-15426 InChIKey JXMNUDDLKRSCSG-JMSAOHGTSA-N Marvin 26.1 7 2026-09-18 +CPD-15427 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15427 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68+,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15427 InChIKey UUCCUHBMBRNBLG-ZZQCAVOXSA-K Marvin 26.1 7 2026-09-18 +CPD-15428 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15428 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15428 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 +CPD-15429 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15429 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15429 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 +CPD-15430 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15430 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15430 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-18 +CPD-15431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15431 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15431 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-18 +CPD-15432 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15432 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15432 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-18 +CPD-15433 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15433 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15433 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-18 +CPD-15434 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15434 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15434 InChIKey UQYSJTDLRLYPNU-OOXGFABVSA-J Marvin 26.1 7 2026-09-18 +CPD-15435 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 +CPD-15435 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 +CPD-15435 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-18 +CPD-15436 SMILE CCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15436 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 +CPD-15495 InChI InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,15+/m0/s1 C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15495 InChIKey BZFIQNRMGGOSLJ-XGBCXMNYSA-K Marvin 26.1 7 2026-09-18 +CPD-15496 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15496 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15496 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-18 +CPD-15497 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-15499 InChI InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-15499 InChIKey FADCOUQPHXGWQS-ZCDXYYCTSA-N Marvin 26.1 7 2026-09-18 +CPD-155 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-155 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6- C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-155 InChIKey VYPPEYAOCURAAE-GUCUJZIJSA-N Marvin 26.1 7 2026-09-18 +CPD-15500 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O3 0 Marvin 26.1 7 2026-09-18 +CPD-15500 InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 +CPD-15500 InChIKey AJPPBYXIXOLGAV-QHKDMNIJSA-N Marvin 26.1 7 2026-09-18 +CPD-15501 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H40O3 0 Marvin 26.1 7 2026-09-18 +CPD-15501 InChI InChI=1S/C27H40O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h15-18,20-21,30H,6-14H2,1-5H3/t18-,20-,21+,25-,26-,27-/m1/s1 C27H40O3 0 Marvin 26.1 7 2026-09-18 +CPD-15501 InChIKey JQECLOFLPBXSHY-HYKFAYIJSA-N Marvin 26.1 7 2026-09-18 +CPD-15502 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15502 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15502 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15504 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 +CPD-15504 InChI InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 +CPD-15504 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-L Marvin 26.1 7 2026-09-18 +CPD-15505 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-15505 InChI InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-15505 InChIKey ADJIOBLYKGQIDH-NOVLVJNXSA-N Marvin 26.1 7 2026-09-18 +CPD-15506 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O5 0 Marvin 26.1 7 2026-09-18 +CPD-15506 InChI InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C27H42O5 0 Marvin 26.1 7 2026-09-18 +CPD-15506 InChIKey PDQPHVPWJVSDEA-IHTFJKPZSA-N Marvin 26.1 7 2026-09-18 +CPD-15507 SMILE N[C@H](C([O-])=O)C(=O)c1ccc(O)cc1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15507 InChI InChI=1S/C9H9NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7,11H,10H2,(H,13,14)/p-1/t7-/m0/s1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15507 InChIKey OHSQAUATHYZSNO-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-15508 SMILE CC1=C(O)C(=O)C=CO1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-15508 InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-15508 InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15509 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2)OC1(C)C C35H37N2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-15509 InChI InChI=1S/C35H38N2O11/c1-17(2)7-9-19-15-20(10-14-24(19)38)31(41)37-26-27(39)22-12-11-21(16-25(22)46-33(26)43)45-34-28(40)29(30(44-6)35(4,5)48-34)47-32(42)23-13-8-18(3)36-23/h7-8,10-16,28-30,34,36,38-40H,9H2,1-6H3,(H,37,41)/p-1/t28-,29+,30-,34-/m1/s1 C35H37N2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-15509 InChIKey GMMYCBAAMDJSHV-YQQRZDPSSA-M Marvin 26.1 7 2026-09-18 +CPD-15510 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C36H39N2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-15510 InChI InChI=1S/C36H40N2O11/c1-17(2)8-10-20-16-21(11-14-24(20)39)32(42)38-26-27(40)22-12-15-25(19(4)29(22)47-34(26)44)46-35-28(41)30(31(45-7)36(5,6)49-35)48-33(43)23-13-9-18(3)37-23/h8-9,11-16,28,30-31,35,37,39-41H,10H2,1-7H3,(H,38,42)/p-1/t28-,30+,31-,35-/m1/s1 C36H39N2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-15510 InChIKey ZATPHMBOGMQGLL-XSSHFUAWSA-M Marvin 26.1 7 2026-09-18 +CPD-15512 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 +CPD-15512 InChI InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 +CPD-15512 InChIKey GQENLIMEQYDTDJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15515 SMILE CCOc1ccc(cc1)[NH+]=C(C)[O-] C10H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15515 InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15515 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15516 SMILE CC(C)Cc1ccc(cc1)[C@H](C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15516 InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1 C13H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15516 InChIKey HEFNNWSXXWATRW-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-15517 SMILE CC(C)Cc1ccc(cc1)[C@@H](C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15517 InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m1/s1 C13H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15517 InChIKey HEFNNWSXXWATRW-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +CPD-15518 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O C14H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15518 InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1 C14H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15518 InChIKey CMWTZPSULFXXJA-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +CPD-15520 SMILE O=C1C[C@H]2CC=CN12 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-15520 InChI InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-15520 InChIKey YZBQHRLRFGPBSL-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD-15521 SMILE CC(=O)CCC(C)=O C6H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-15521 InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 C6H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-15521 InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15522 SMILE C[C@H](O)CC[C@H](C)O C6H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-15522 InChI InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 C6H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-15522 InChIKey OHMBHFSEKCCCBW-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +CPD-15523 SMILE ClCCC(=O)c1ccccc1 C9H9ClO 0 Marvin 26.1 7 2026-09-18 +CPD-15523 InChI InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2 C9H9ClO 0 Marvin 26.1 7 2026-09-18 +CPD-15523 InChIKey KTJRGPZVSKWRTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15524 SMILE O[C@H](CCCl)c1ccccc1 C9H11ClO 0 Marvin 26.1 7 2026-09-18 +CPD-15524 InChI InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1 C9H11ClO 0 Marvin 26.1 7 2026-09-18 +CPD-15524 InChIKey JZFUHAGLMZWKTF-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD-15526 SMILE CC12C(NCN=C1[O-])C1(C)C2[NH+]=C([O-])N=C1[O-] C10H12N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-15526 InChI InChI=1S/C10H14N4O3/c1-9-4(11-3-12-6(9)15)10(2)5(9)13-8(17)14-7(10)16/h4-5,11H,3H2,1-2H3,(H,12,15)(H2,13,14,16,17)/p-2 C10H12N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-15526 InChIKey FUVBFHHFGQNFFS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15528 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO15 1 Marvin 26.1 7 2026-09-18 +CPD-15528 InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H56NO15 1 Marvin 26.1 7 2026-09-18 +CPD-15528 InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O Marvin 26.1 7 2026-09-18 +CPD-15529 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-18 +CPD-15529 InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-18 +CPD-15529 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 +CPD-15530 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15530 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15530 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 +CPD-15531 SMILE OCC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O2 1 Marvin 26.1 7 2026-09-18 +CPD-15531 InChI InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)/p+1 C5H8N3O2 1 Marvin 26.1 7 2026-09-18 +CPD-15531 InChIKey RYVNIFSIEDRLSJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15532 SMILE Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-15532 InChI InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1 C20H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-15532 InChIKey OXCNORDLEQIUCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15533 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-18 +CPD-15533 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-18 +CPD-15533 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-18 +CPD-15534 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(C(=O)c3[nH]c(\C=C4\N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +CPD-15534 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13+,26-14+ C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +CPD-15534 InChIKey PKYGGJJSPHKEPX-GRMGBYEUSA-J Marvin 26.1 7 2026-09-18 +CPD-15535 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(C(=O)c3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +CPD-15535 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13+,26-14+ C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 +CPD-15535 InChIKey ULCYRFMKALIVKM-OHQCDDMMSA-J Marvin 26.1 7 2026-09-18 +CPD-15536 SMILE 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CCCCCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15567 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15567 InChIKey SSOCUKXLUZQJHU-CTFJFIKLSA-I Marvin 26.1 7 2026-09-18 +CPD-15568 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15568 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15568 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 +CPD-15570 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15570 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15570 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-15572 SMILE Oc1ccc(\C=C\C(\[O-])=N\[C@H]2CCOC2=O)cc1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15572 InChI InChI=1S/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/p-1/b6-3+/t11-/m0/s1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15572 InChIKey CCIXZFJYFQJTGK-GQOHGMTASA-M Marvin 26.1 7 2026-09-18 +CPD-15576 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H75O19 -1 Marvin 26.1 7 2026-09-18 +CPD-15576 InChI InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 C48H75O19 -1 Marvin 26.1 7 2026-09-18 +CPD-15576 InChIKey NFZYDZXHKFHPGA-QQHDHSITSA-M Marvin 26.1 7 2026-09-18 +CPD-15579 SMILE NS([O-])(=O)=O H2NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-15579 InChI InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)/p-1 H2NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-15579 InChIKey IIACRCGMVDHOTQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15582 SMILE N#Cc1ccccc1 C7H5N 0 Marvin 26.1 7 2026-09-18 +CPD-15582 InChI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H C7H5N 0 Marvin 26.1 7 2026-09-18 +CPD-15582 InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15583 SMILE O[N+]#C[*] CHNO 1 Marvin 26.1 7 2026-09-18 +CPD-15584 SMILE N#CC1CC1 C4H5N 0 Marvin 26.1 7 2026-09-18 +CPD-15584 InChI InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 C4H5N 0 Marvin 26.1 7 2026-09-18 +CPD-15584 InChIKey AUQDITHEDVOTCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15585 SMILE CC(=C)C(O)=[NH2+] C4H8NO 1 Marvin 26.1 7 2026-09-18 +CPD-15585 InChI InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)/p+1 C4H8NO 1 Marvin 26.1 7 2026-09-18 +CPD-15585 InChIKey FQPSGWSUVKBHSU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15586 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C6H12NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-15586 InChI InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1 C6H12NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-15586 InChIKey JZTCDGMXXSOZRP-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +CPD-15587 SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15587 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15587 InChIKey SHZGCJCMOBCMKK-WHZQZERISA-N Marvin 26.1 7 2026-09-18 +CPD-15589 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15589 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-15589 InChIKey SHZGCJCMOBCMKK-CGDLOXFJSA-N Marvin 26.1 7 2026-09-18 +CPD-15590 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15590 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15590 InChIKey GZCGUPFRVQAUEE-KCDKBNATSA-N Marvin 26.1 7 2026-09-18 +CPD-15592 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-15592 InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-15592 InChIKey RJKBJEZZABBYBA-GASJEMHNSA-O Marvin 26.1 7 2026-09-18 +CPD-15594 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15594 InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/p-2/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1 C27H43O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15594 InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-L Marvin 26.1 7 2026-09-18 +CPD-15595 SMILE CC(C)(O)CC[C@@H](OP([O-])([O-])=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O10P -2 Marvin 26.1 7 2026-09-18 +CPD-15595 InChI InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/p-2/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H43O10P -2 Marvin 26.1 7 2026-09-18 +CPD-15595 InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-L Marvin 26.1 7 2026-09-18 +CPD-15596 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15596 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15596 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 +CPD-15598 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15598 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15598 InChIKey CWQDRZJUANNJKC-NMSPNFBVSA-J Marvin 26.1 7 2026-09-18 +CPD-15599 SMILE C[C@H]1O[C@H](O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15599 InChI InChI=1S/C8H15NO5/c1-3-6(11)5(9-4(2)10)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6-,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15599 InChIKey RYBXQOZDCIIAKT-BIAPBZAGSA-M Marvin 26.1 7 2026-09-18 +CPD-156 SMILE Oc1cc(nc(O)c1\C=C\C(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-156 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1+ C10H5NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-156 InChIKey ATWKTZAAIUROID-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +CPD-15600 SMILE C[C@H]1O[C@H](O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-15600 InChI InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4-,5-,6+/m1/s1 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15626 InChIKey GZCGUPFRVQAUEE-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 +CPD-15627 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15627 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15627 InChIKey WQZGKKKJIJFFOK-UKFBFLRUSA-N Marvin 26.1 7 2026-09-18 +CPD-15628 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15628 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15628 InChIKey WQZGKKKJIJFFOK-QZABAPFNSA-N Marvin 26.1 7 2026-09-18 +CPD-15629 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15629 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15629 InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 +CPD-15630 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1O)c1ccc(O)cc1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15630 InChI InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15630 InChIKey UWARRXZVZDFPQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15631 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15631 InChI InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3/p-1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15631 InChIKey LZERJKGWTQYMBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15632 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])c(O)c(OC)cc2O1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15632 InChI InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3/p-1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15632 InChIKey UUQJTIHOVGMQIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15633 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15633 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-15633 InChIKey IAJILQKETJEXLJ-RSJOWCBRSA-M Marvin 26.1 7 2026-09-18 +CPD-15634 SMILE COc1cc2O[C@@H](CC(=O)c2c(O)c1O)c1ccc(O)cc1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15634 InChI InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3/t11-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15634 InChIKey NTPLIZCSFKSXCB-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +CPD-15635 SMILE CCCCCC\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15635 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b10-9-/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15635 InChIKey KFMWWNZRDBMYES-YGUIASHKSA-I Marvin 26.1 7 2026-09-18 +CPD-15637 SMILE CCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15637 InChI InChI=1S/C34H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,21-23,27-29,33,44-45H,4-8,11-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9-/t23-,27-,28-,29+,33-/m1/s1 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15637 InChIKey UUIVZEBYPBPKLL-DXAZUOFZSA-I Marvin 26.1 7 2026-09-18 +CPD-15638 SMILE CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 +CPD-15638 InChI InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26?,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 +CPD-15638 InChIKey JNTQSSGVHLUIBL-BDIFCNIJSA-N Marvin 26.1 7 2026-09-18 +CPD-15639 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +CPD-15639 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +CPD-15639 InChIKey DZOGQXKQLXAPND-ALERELDYSA-I Marvin 26.1 7 2026-09-18 +CPD-15642 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15642 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15642 InChIKey XBILTLYIKDPORV-BFGNOKPYSA-J Marvin 26.1 7 2026-09-18 +CPD-15643 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15643 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15643 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-18 +CPD-15644 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15644 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15644 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-18 +CPD-15645 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15645 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11-,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15645 InChIKey INJACODUUNZJCO-YIEDRTRZSA-J Marvin 26.1 7 2026-09-18 +CPD-15646 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15646 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11-,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15646 InChIKey INJACODUUNZJCO-STPPRWQLSA-J Marvin 26.1 7 2026-09-18 +CPD-15647 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15647 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15647 InChIKey INJACODUUNZJCO-WNSRFTAOSA-J Marvin 26.1 7 2026-09-18 +CPD-15648 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15648 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15648 InChIKey INJACODUUNZJCO-QLGOPVMHSA-J Marvin 26.1 7 2026-09-18 +CPD-15649 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15649 InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 C27H43O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15649 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L Marvin 26.1 7 2026-09-18 +CPD-15650 SMILE CCCCCC\C=C\CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15650 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b10-9+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15650 InChIKey KFMWWNZRDBMYES-HEVZYKJKSA-I Marvin 26.1 7 2026-09-18 +CPD-15651 SMILE CCCCCC\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15651 InChI InChI=1S/C34H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,21-23,27-29,33,44-45H,4-8,11-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9+/t23-,27-,28-,29+,33-/m1/s1 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15651 InChIKey UUIVZEBYPBPKLL-HMXWSVNBSA-I Marvin 26.1 7 2026-09-18 +CPD-15652 SMILE CCCCCC\C=C\CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15652 InChI InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9+/t22-,23-,27-,28-,29+,33-/m1/s1 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15652 InChIKey ADZJVTNIXNSNGU-OVQIFRBASA-I Marvin 26.1 7 2026-09-18 +CPD-15653 SMILE CCCCCC\C=C/CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15653 InChI InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9-/t22-,23-,27-,28-,29+,33-/m1/s1 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15653 InChIKey ADZJVTNIXNSNGU-UKOYHULUSA-I Marvin 26.1 7 2026-09-18 +CPD-15654 SMILE CCCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15654 InChI InChI=1S/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9-,12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15654 InChIKey SZKPLUULGGERFD-NFPSBOAPSA-I Marvin 26.1 7 2026-09-18 +CPD-15655 SMILE CCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15655 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h10-11,19-21,25-27,31,42-43H,4-9,12-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b11-10+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15655 InChIKey HVXCCJIYXIZGOP-NADLOITOSA-I Marvin 26.1 7 2026-09-18 +CPD-15656 SMILE CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15656 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15656 InChIKey CAVMKINPGRCURL-PHHHIDLGSA-I Marvin 26.1 7 2026-09-18 +CPD-15657 SMILE CCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15657 InChI InChI=1S/C32H56N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,40,43-44H,4-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/t20-,21-,25-,26-,27+,31-/m1/s1 C32H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15657 InChIKey JIOGXINZSOQEGE-MAWALYKISA-I Marvin 26.1 7 2026-09-18 +CPD-15658 SMILE CCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15658 InChI InChI=1S/C30H52N7O18P3S/c1-4-5-6-7-8-18(38)13-21(40)59-12-11-32-20(39)9-10-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,23-,24-,25+,29-/m1/s1 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15658 InChIKey PDYUUZANEPCZPL-JOQFVOQGSA-I Marvin 26.1 7 2026-09-18 +CPD-15659 SMILE CCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15659 InChI InChI=1S/C28H48N7O18P3S/c1-4-5-6-16(36)11-19(38)57-10-9-30-18(37)7-8-31-26(41)23(40)28(2,3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,36,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15659 InChIKey VISQBWUSDZWVMM-FPVIQYCMSA-I Marvin 26.1 7 2026-09-18 +CPD-15660 SMILE CCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15660 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14?,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15660 InChIKey YYGYPCRWZMLSGK-XMWLYHNJSA-I Marvin 26.1 7 2026-09-18 +CPD-15661 SMILE CCCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15661 InChI InChI=1S/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9+,12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15661 InChIKey SZKPLUULGGERFD-MSNZEOPQSA-I Marvin 26.1 7 2026-09-18 +CPD-15662 SMILE CCCCCC\C=C\[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15662 InChI InChI=1S/C32H54N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-21,25-27,31,40,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b10-9+/t20-,21-,25-,26-,27+,31-/m1/s1 C32H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15662 InChIKey ANVRIWFXMMCUPH-QYZXFXBMSA-I Marvin 26.1 7 2026-09-18 +CPD-15663 SMILE CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15663 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b10-9+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15663 InChIKey HBLOTZDYPZAZLE-OWQWVSLFSA-I Marvin 26.1 7 2026-09-18 +CPD-15664 SMILE CC([O-])=N[C@@H]1[C@@H](O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-15664 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4+,5-,6-,8-/m0/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-15664 InChIKey KSOXQRPSZKLEOR-DSONUZEHSA-L Marvin 26.1 7 2026-09-18 +CPD-15665 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-15665 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4-,5-,6+,8-/m1/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-15665 InChIKey KSOXQRPSZKLEOR-HRJVDPJDSA-L Marvin 26.1 7 2026-09-18 +CPD-15666 SMILE CCCCCC\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15666 InChI InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9-,14-13+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15666 InChIKey OOSDLBAXVXKFIB-GTUBXKNVSA-I Marvin 26.1 7 2026-09-18 +CPD-15667 SMILE CCCCCC\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15667 InChI InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9-/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15667 InChIKey FDXHXLPCLXEYSU-DXAZUOFZSA-I Marvin 26.1 7 2026-09-18 +CPD-15668 SMILE CCCCCC\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15668 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9-/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15668 InChIKey AFMMIIQKXQNEDN-NSDZGHCESA-I Marvin 26.1 7 2026-09-18 +CPD-15670 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C17H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15670 InChI InChI=1S/C17H28N4O15P2/c1-6-11(23)13(25)10(19-7(2)18)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(22)20-17(21)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H2,18,19)(H,28,29)(H,30,31)(H,20,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15670 InChIKey UXKJBHSGCBKJOM-NAGKVERXSA-L Marvin 26.1 7 2026-09-18 +CPD-15671 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15671 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15671 InChIKey XOCCAGJZGBCJME-TZZNRFIBSA-M Marvin 26.1 7 2026-09-18 +CPD-15672 SMILE C[C@@H]1O[C@H](O)[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C8H17N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-15672 InChI InChI=1S/C8H16N2O4/c1-3-6(11)7(12)5(8(13)14-3)10-4(2)9/h3,5-8,11-13H,1-2H3,(H2,9,10)/p+1/t3-,5-,6+,7-,8-/m0/s1 C8H17N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-15672 InChIKey XBSVYAGRRNCOLB-TZZNRFIBSA-O Marvin 26.1 7 2026-09-18 +CPD-15673 SMILE CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H]1N=C(C)[O-])C([O-])=O C19H25N5O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15673 InChI InChI=1S/C19H29N5O17P2/c1-6(20)21-10-11(22-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)24-4-3-9(26)23-19(24)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H2,20,21)(H,22,25)(H,30,31)(H,33,34)(H,35,36)(H,23,26,32)/p-4/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H25N5O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15673 InChIKey MZPFKUNCKIWISV-ZVWGYSLJSA-J Marvin 26.1 7 2026-09-18 +CPD-15674 SMILE CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C10H16N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15674 InChI InChI=1S/C10H17N3O6/c1-3(11)12-5-6(13-4(2)14)10(18)19-8(7(5)15)9(16)17/h5-8,10,15,18H,1-2H3,(H2,11,12)(H,13,14)(H,16,17)/p-1/t5-,6+,7+,8+,10+/m1/s1 C10H16N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-15674 InChIKey LLLDSXZYDBPJHE-FVAYPZGXSA-M Marvin 26.1 7 2026-09-18 +CPD-15675 SMILE CCCCCC\C=C\CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15675 InChI InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9+,14-13+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15675 InChIKey OOSDLBAXVXKFIB-BJBRNGJVSA-I Marvin 26.1 7 2026-09-18 +CPD-15676 SMILE CCCCCC\C=C\CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15676 InChI InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15676 InChIKey FDXHXLPCLXEYSU-HMXWSVNBSA-I Marvin 26.1 7 2026-09-18 +CPD-15677 SMILE CCCCCC\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15677 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15677 InChIKey AFMMIIQKXQNEDN-DUPKWVSKSA-I Marvin 26.1 7 2026-09-18 +CPD-15678 SMILE CCCCCC\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15678 InChI InChI=1S/C32H52N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-19,21,25-27,31,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b10-9+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15678 InChIKey XBFQFVLNMJDDNG-DUPKWVSKSA-I Marvin 26.1 7 2026-09-18 +CPD-15679 SMILE CCCCCC\C=C\CCCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15679 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7+ C17H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15679 InChIKey GDTXICBNEOEPAZ-BQYQJAHWSA-M Marvin 26.1 7 2026-09-18 +CPD-15680 SMILE CCCCCC\C=C/CCCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15680 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7- C17H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15680 InChIKey GDTXICBNEOEPAZ-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 +CPD-15681 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15681 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15681 InChIKey XOCCAGJZGBCJME-DQPRTBOESA-M Marvin 26.1 7 2026-09-18 +CPD-15682 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15682 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6-,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15682 InChIKey XOCCAGJZGBCJME-WEAIKQDOSA-M Marvin 26.1 7 2026-09-18 +CPD-15683 SMILE CCCCCC\C=C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15683 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15683 InChIKey AHZCZESKRQDJSS-CQBJTUNBSA-I Marvin 26.1 7 2026-09-18 +CPD-15684 SMILE CCCCCC\C=C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15684 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-12,22-24,28-30,34,45-46H,4-8,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15684 InChIKey AMANZGDVBADZLH-QTJPLKLFSA-I Marvin 26.1 7 2026-09-18 +CPD-15685 SMILE CCCCCC\C=C\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15685 InChI InChI=1S/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-12,14-15,22-24,28-30,34,45-46H,4-8,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9+,12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15685 InChIKey XPVHXTGUZGACRU-MCFMHTHASA-I Marvin 26.1 7 2026-09-18 +CPD-15686 SMILE CCCCCC\C=C\C=C/C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15686 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-24,28-30,34,43,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9+,12-11-/t23-,24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15686 InChIKey ZZVZPDQTNSJQPZ-VOXMGFCCSA-I Marvin 26.1 7 2026-09-18 +CPD-15687 SMILE CCCCCC\C=C\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15687 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-22,24,28-30,34,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15687 InChIKey NJXBFCFHVUIEMZ-QTJPLKLFSA-I Marvin 26.1 7 2026-09-18 +CPD-15688 SMILE CCCCCC\C=C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15688 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15688 InChIKey ARQUZFJQPYWSSL-NBLUIMTHSA-I Marvin 26.1 7 2026-09-18 +CPD-15689 SMILE CCCCCC\C=C\C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15689 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15689 InChIKey ZSJRXHRCABOSNC-UOVVPLBNSA-I Marvin 26.1 7 2026-09-18 +CPD-15690 SMILE CCCCCC\C=C\C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15690 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9+/t21-,22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15690 InChIKey AYORDFMYYBNSBO-GKMLISQESA-I Marvin 26.1 7 2026-09-18 +CPD-15691 SMILE CCCCCC\C=C\CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15691 InChI InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15691 InChIKey VKLHSLOWDWGVGP-WOABMHMMSA-I Marvin 26.1 7 2026-09-18 +CPD-15692 SMILE CCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15692 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15692 InChIKey CQGVNMQHZQJNII-ZJZQAHHTSA-I Marvin 26.1 7 2026-09-18 +CPD-15694 SMILE CCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15694 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15694 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 +CPD-15695 SMILE C[C@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15695 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15695 InChIKey XOCCAGJZGBCJME-LRLCYJNCSA-M Marvin 26.1 7 2026-09-18 +CPD-15696 SMILE C[C@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15696 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15696 InChIKey XOCCAGJZGBCJME-VDUCJHRSSA-M Marvin 26.1 7 2026-09-18 +CPD-15698 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15698 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-15698 InChIKey XOCCAGJZGBCJME-JVEFNUALSA-M Marvin 26.1 7 2026-09-18 +CPD-15699 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15699 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15699 InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-18 +CPD-157 SMILE O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-157 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3- C9H8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-157 InChIKey RFENOVFRMPRRJI-YDCWOTKKSA-L Marvin 26.1 7 2026-09-18 +CPD-15700 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15700 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15700 InChIKey PYMYPHUHKUWMLA-WDCZJNDASA-N Marvin 26.1 7 2026-09-18 +CPD-15701 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15701 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15701 InChIKey FBPFZTCFMRRESA-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +CPD-15702 SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15702 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15702 InChIKey FBPFZTCFMRRESA-OMMKOOBNSA-N Marvin 26.1 7 2026-09-18 +CPD-15703 SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15703 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-15703 InChIKey FBPFZTCFMRRESA-FBXFSONDSA-N Marvin 26.1 7 2026-09-18 +CPD-15704 SMILE CCCCC\C=C/C=C/CCCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15704 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+ C18H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15704 InChIKey GKJZMAHZJGSBKD-NMMTYZSQSA-M Marvin 26.1 7 2026-09-18 +CPD-15705 SMILE CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O5 0 Marvin 26.1 7 2026-09-18 +CPD-15705 InChI InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1 C27H44O5 0 Marvin 26.1 7 2026-09-18 +CPD-15705 InChIKey HHQGPNBMKUXKRM-JUJQDXCZSA-N Marvin 26.1 7 2026-09-18 +CPD-15707 SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 +CPD-15707 InChI InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 +CPD-15707 InChIKey PJYYBCXMCWDUAZ-JJJZTNILSA-N Marvin 26.1 7 2026-09-18 +CPD-15709 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15709 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15709 InChIKey GSXOAOHZAIYLCY-HSUXUTPPSA-L Marvin 26.1 7 2026-09-18 +CPD-15710 SMILE OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2C[NH2+]C(C2)C([O-])=O)[C@H](O)[C@H]1O C25H41NO19 0 Marvin 26.1 7 2026-09-18 +CPD-15710 InChI InChI=1S/C25H41NO19/c27-3-9-13(31)17(35)22(39-9)43-19-15(33)11(5-29)41-24(19)45-20-16(34)12(6-30)42-25(20)44-18-14(32)10(4-28)40-23(18)38-7-1-8(21(36)37)26-2-7/h7-20,22-35H,1-6H2,(H,36,37)/t7-,8?,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,22+,23-,24+,25+/m0/s1 C25H41NO19 0 Marvin 26.1 7 2026-09-18 +CPD-15710 InChIKey VITBALGZGDFDQY-FUTSBVMBSA-N Marvin 26.1 7 2026-09-18 +CPD-15711 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15711 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15711 InChIKey NBSCHQHZLSJFNQ-RWOPYEJCSA-L Marvin 26.1 7 2026-09-18 +CPD-15712 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15712 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15712 InChIKey NBSCHQHZLSJFNQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-18 +CPD-15713 SMILE OC[C@H]1O[C@H](OC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15713 InChI InChI=1S/C12H22O11/c13-1-5-7(16)8(17)9(18)11(23-5)21-3-12(20)10(19)6(15)4(14)2-22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15713 InChIKey SVBWNHOBPFJIRU-IPFGBZKGSA-N Marvin 26.1 7 2026-09-18 +CPD-15714 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15714 InChI InChI=1S/C12H22O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15714 InChIKey NBGXQZRRLOGAJF-HFZVAGMNSA-N Marvin 26.1 7 2026-09-18 +CPD-15715 SMILE OC[C@H]1O[C@H](O[C@@H]2CO[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15715 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15715 InChIKey JPFGFRMPGVDDGE-GWRCVIBKSA-N Marvin 26.1 7 2026-09-18 +CPD-15716 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15716 InChI InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15716 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 +CPD-15717 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15717 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15717 InChIKey GUBGYTABKSRVRQ-QUYVBRFLSA-N Marvin 26.1 7 2026-09-18 +CPD-15720 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-15720 InChI InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1 C22H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-15720 InChIKey RACGRCLGVYXIAO-YOKWENHESA-N Marvin 26.1 7 2026-09-18 +CPD-15721 SMILE CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-15721 InChI InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1 C22H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-15721 InChIKey MHAXMIHGEZOCTQ-HTAPYJJXSA-N Marvin 26.1 7 2026-09-18 +CPD-15723 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15723 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15723 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +CPD-15724 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15724 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15724 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-15726 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15726 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15726 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-15728 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15728 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15728 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +CPD-15729 SMILE CCC(=O)CC(=O)c1c(CC(=O)OC)cc2C(=O)c3cccc(O)c3C(=O)c2c1O C22H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-15729 InChI InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3 C22H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-15729 InChIKey IDEZUESUWKFILV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15730 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-18 +CPD-15730 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-18 +CPD-15730 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-18 +CPD-15731 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15731 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15731 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-18 +CPD-15732 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 +CPD-15732 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 +CPD-15732 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-18 +CPD-15733 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 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2026-09-18 +CPD-15735 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 +CPD-15735 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-18 +CPD-15736 SMILE CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 +CPD-15736 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 +CPD-15736 InChIKey YXBSCYMMPXQFDS-XELZYMDQSA-O Marvin 26.1 7 2026-09-18 +CPD-15738 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C21H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-15738 InChI InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-1 C21H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-15738 InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15739 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-18 +CPD-15739 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-18 +CPD-15739 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-18 +CPD-15740 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1C([O-])=O C28H31NO11 0 Marvin 26.1 7 2026-09-18 +CPD-15740 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21?,22+,28+/m0/s1 C28H31NO11 0 Marvin 26.1 7 2026-09-18 +CPD-15740 InChIKey ROYGEIBVSIXOBH-WPHYHGIVSA-N Marvin 26.1 7 2026-09-18 +CPD-15741 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-18 +CPD-15741 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 +CPD-15741 InChIKey KGPAYJZAMGEDIQ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +CPD-15742 SMILE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +CPD-15742 InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +CPD-15742 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15743 SMILE CCCCCCCC(=O)CC([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15743 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15743 InChIKey YXTHWTPUTHTODU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15744 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 +CPD-15744 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42?,43?,44?,45?,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 +CPD-15744 InChIKey QCHYVJAUGVHJHX-XEEDFNFNSA-G Marvin 26.1 7 2026-09-18 +CPD-15745 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 +CPD-15745 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-7/t29-,30+,39-,40?,41?,42?,43?,44-,45-/m1/s1 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 +CPD-15745 InChIKey JHIKFOISFAQTJQ-GQVTWRLKSA-G Marvin 26.1 7 2026-09-18 +CPD-15746 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15746 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15746 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-18 +CPD-15747 SMILE C[C@@H]1O[C@@H](O)C[C@](C)([NH3+])[C@H]1O C7H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-15747 InChI InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/p+1/t4-,5+,6-,7-/m0/s1 C7H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-15747 InChIKey OIJZDPGKNVKVBL-VZFHVOOUSA-O Marvin 26.1 7 2026-09-18 +CPD-15748 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)C5[NH+]=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +CPD-15748 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +CPD-15748 InChIKey ATHQCOUEZPBNLP-KYVSVNODSA-I Marvin 26.1 7 2026-09-18 +CPD-15750 SMILE [NH3+][C@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 +CPD-15750 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43+,44+,45-,46-,47+,48+,49-/m1/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 +CPD-15750 InChIKey HRGFAEUWEMDRRZ-QNWDDCRBSA-F Marvin 26.1 7 2026-09-18 +CPD-15751 SMILE [NH3+][C@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3C(N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 +CPD-15751 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43+,44+,45-,46-,47?,48+,49-/m1/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 +CPD-15751 InChIKey KJTFTWQSEBLIPM-HKSKXXLXSA-H Marvin 26.1 7 2026-09-18 +CPD-15752 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD-15752 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD-15752 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-15753 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15753 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-15753 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15754 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H48N3O18PS 0 Marvin 26.1 7 2026-09-18 +CPD-15755 SMILE CC1=C(CCO)SC(=[NH2+])N1 C6H11N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-15755 InChI InChI=1S/C6H10N2OS/c1-4-5(2-3-9)10-6(7)8-4/h9H,2-3H2,1H3,(H2,7,8)/p+1 C6H11N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-15755 InChIKey XGHVUVFECVBQLK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15756 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15756 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15756 InChIKey GZCGUPFRVQAUEE-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 +CPD-15757 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15757 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15757 InChIKey WQZGKKKJIJFFOK-FDROIEKHSA-N Marvin 26.1 7 2026-09-18 +CPD-15758 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15758 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15758 InChIKey WQZGKKKJIJFFOK-RDQKPOQOSA-N Marvin 26.1 7 2026-09-18 +CPD-15759 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15759 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15759 InChIKey WQZGKKKJIJFFOK-QBFJYBIGSA-N Marvin 26.1 7 2026-09-18 +CPD-15760 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15760 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15760 InChIKey GZCGUPFRVQAUEE-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 +CPD-15761 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15761 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15761 InChIKey WQZGKKKJIJFFOK-DGPNFKTASA-N Marvin 26.1 7 2026-09-18 +CPD-15762 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15762 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15762 InChIKey WQZGKKKJIJFFOK-TVIMKVIFSA-N Marvin 26.1 7 2026-09-18 +CPD-15763 SMILE C[C@@H]1O[C@H](O)C[C@@H]([C@@H]1O)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-15763 InChI InChI=1S/C8H17NO3/c1-5-8(11)6(9(2)3)4-7(10)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6-,7-,8+/m0/s1 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C28H34NO9 1 Marvin 26.1 7 2026-09-18 +CPD-15784 InChIKey IWALHFMBCZSCRZ-SONOWFOZSA-O Marvin 26.1 7 2026-09-18 +CPD-15785 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C41H51NO15 0 Marvin 26.1 7 2026-09-18 +CPD-15785 InChI InChI=1S/C41H51NO15/c1-7-41(51)16-27(32-21(34(41)40(49)50)13-22-33(37(32)48)36(47)31-20(35(22)46)9-8-10-25(31)44)55-29-14-23(42(5)6)38(18(3)53-29)57-30-15-26(45)39(19(4)54-30)56-28-12-11-24(43)17(2)52-28/h8-10,13,17-19,23,26-30,34,38-39,44-45,48,51H,7,11-12,14-16H2,1-6H3,(H,49,50)/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41+/m0/s1 C41H51NO15 0 Marvin 26.1 7 2026-09-18 +CPD-15785 InChIKey FZXGUTZRXQXBMU-UFJKXKKKSA-N Marvin 26.1 7 2026-09-18 +CPD-15786 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C1O C40H52NO14 1 Marvin 26.1 7 2026-09-18 +CPD-15786 InChI InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,37+,38+,39?,40+/m0/s1 C40H52NO14 1 Marvin 26.1 7 2026-09-18 +CPD-15786 InChIKey OQDCVONZQOVIMP-HERTZNLPSA-O Marvin 26.1 7 2026-09-18 +CPD-15787 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C21H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-15787 InChI InChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/p-1/t9-,15-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-15787 InChIKey BLWHPKDCXOWBOD-GSOWBQNUSA-M Marvin 26.1 7 2026-09-18 +CPD-15788 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C20H18O7 0 Marvin 26.1 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C35H50N3O18PS 0 Marvin 26.1 7 2026-09-18 +CPD-15805 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC([O-])=O C21H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-15805 InChI InChI=1S/C21H22O9/c1-2-13(22)7-15(24)9-16(25)10-19(28)21-12(4-3-5-18(21)27)6-14(23)8-17(26)11-20(29)30/h3-5,27H,2,6-11H2,1H3,(H,29,30)/p-1 C21H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-15805 InChIKey FEZACAATIBBDPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15806 SMILE COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O C21H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15806 InChI InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3 C21H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15806 InChIKey QBPKMZSXGLNWOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15807 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@@]1(C)O C21H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15807 InChI InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21+/m0/s1 C21H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15807 InChIKey NIJCZTKHKOATFT-HRAATJIYSA-N Marvin 26.1 7 2026-09-18 +CPD-15808 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@]1(C)O C21H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15808 InChI InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1 C21H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-15808 InChIKey NIJCZTKHKOATFT-KKSFZXQISA-N Marvin 26.1 7 2026-09-18 +CPD-15809 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-18 +CPD-15809 InChI InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41-,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-18 +CPD-15809 InChIKey RQHZAASWYUEYCJ-NFJBMJLVSA-O Marvin 26.1 7 2026-09-18 +CPD-15810 SMILE C[C@@H]1O[C@H](O)CCC1=O C6H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15810 InChI InChI=1S/C6H10O3/c1-4-5(7)2-3-6(8)9-4/h4,6,8H,2-3H2,1H3/t4-,6-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15810 InChIKey COVKNBOLMSOOOY-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 +CPD-15811 SMILE C[C@@H]1O[C@H](O)[C@H](O)CC1=O C6H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-15811 InChI InChI=1S/C6H10O4/c1-3-4(7)2-5(8)6(9)10-3/h3,5-6,8-9H,2H2,1H3/t3-,5+,6-/m0/s1 C6H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-15811 InChIKey ATPYMFXOZQEWIG-LFRDXLMFSA-N Marvin 26.1 7 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InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15829 InChIKey SRBFZHDQGSBBOR-AIHAYLRMSA-N Marvin 26.1 7 2026-09-18 +CPD-15830 SMILE [O-]S(=O)CC=O C2H3O3S -1 Marvin 26.1 7 2026-09-18 +CPD-15830 InChI InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1 C2H3O3S -1 Marvin 26.1 7 2026-09-18 +CPD-15830 InChIKey GPIFJZBDHMKDSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15831 SMILE CCN=C([O-])[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H16N6O4 0 Marvin 26.1 7 2026-09-18 +CPD-15831 InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 C12H16N6O4 0 Marvin 26.1 7 2026-09-18 +CPD-15831 InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N Marvin 26.1 7 2026-09-18 +CPD-15833 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C25H48O9 0 Marvin 26.1 7 2026-09-18 +CPD-15833 InChI InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24-,25-/m1/s1 C25H48O9 0 Marvin 26.1 7 2026-09-18 +CPD-15833 InChIKey HHTBBUKGYSPZCI-DISYYVGZSA-N Marvin 26.1 7 2026-09-18 +CPD-15834 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-15834 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+ C28H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-15834 InChIKey QFMVWSPTQOCGTB-TUZVQDLTSA-N Marvin 26.1 7 2026-09-18 +CPD-15835 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O17P4 -7 Marvin 26.1 7 2026-09-18 +CPD-15835 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-33(18,19)20)3(29-9)1-28-35(24,25)32-36(26,27)31-34(21,22)23/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H10N5O17P4 -7 Marvin 26.1 7 2026-09-18 +CPD-15835 InChIKey QYSUOWHBIANEJB-UUOKFMHZSA-H Marvin 26.1 7 2026-09-18 +CPD-15836 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-15836 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-15836 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-18 +CPD-15837 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-15837 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-15837 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 +CPD-15838 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-15838 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-15838 InChIKey OTXNTMVVOOBZCV-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 +CPD-15839 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-15839 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C27H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-15839 InChIKey ODADKLYLWWCHNB-LDYBVBFYSA-N Marvin 26.1 7 2026-09-18 +CPD-15840 SMILE CCCCCCCC[C@H](OO)\C=C\CCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15840 InChI InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+/t17-/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15840 InChIKey HTIQDCPWTUODDW-VMEIHUARSA-M Marvin 26.1 7 2026-09-18 +CPD-15841 SMILE CCCCCCCC[C@H](O)\C=C\CCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15841 InChI InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/p-1/b15-12+/t17-/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15841 InChIKey RXBFKZNLXJKTLQ-VMEIHUARSA-M Marvin 26.1 7 2026-09-18 +CPD-15842 SMILE CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15842 InChI 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InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26?/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-15844 InChIKey XYGOWHUIVNMEIA-NOUMMWROSA-H Marvin 26.1 7 2026-09-18 +CPD-15846 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-15846 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12?,13-,17-,18-,19?,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-15846 InChIKey HJQWLHMLMCDAEL-SUJWSWFOSA-H Marvin 26.1 7 2026-09-18 +CPD-15848 SMILE O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15848 InChI InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m1/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15848 InChIKey HEZMWWAKWCSUCB-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 +CPD-15850 SMILE CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15850 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15850 InChIKey BFWYTORDSFIVKP-UDQWCNDOSA-M Marvin 26.1 7 2026-09-18 +CPD-15851 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15851 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-15851 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-18 +CPD-15852 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15852 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 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+CPD-15856 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15856 InChIKey SGTUOBURCVMACZ-WHKAPZRYSA-M Marvin 26.1 7 2026-09-18 +CPD-15857 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15857 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15857 InChIKey DWNBPRRXEVJMPO-OANGEUSWSA-M Marvin 26.1 7 2026-09-18 +CPD-15859 SMILE CCCCC\C=C/C\C=C/[C@@H](O)[C@@H]1O[C@H]1C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15859 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15859 InChIKey WWOUHSVXNYZFBQ-OANGEUSWSA-M Marvin 26.1 7 2026-09-18 +CPD-15866 SMILE CCCC(C)C([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15866 InChI InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15866 InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15867 SMILE O[C@H]1COC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15867 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15867 InChIKey SRBFZHDQGSBBOR-AEQNFAKKSA-N Marvin 26.1 7 2026-09-18 +CPD-15868 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15868 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-15868 InChIKey PYMYPHUHKUWMLA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +CPD-15870 SMILE O.O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H13MoN5O9PS2 0 Marvin 26.1 7 2026-09-18 +CPD-15870 InChI InChI=1S/C10H14N5O6PS2.Mo.3H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H13MoN5O9PS2 0 Marvin 26.1 7 2026-09-18 +CPD-15870 InChIKey AMJIVAZYYFTAHC-BKZHXLINSA-L Marvin 26.1 7 2026-09-18 +CPD-15871 SMILE O.O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H13MoN5O8PS3 0 Marvin 26.1 7 2026-09-18 +CPD-15871 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H13MoN5O8PS3 0 Marvin 26.1 7 2026-09-18 +CPD-15871 InChIKey RVLVOTWEDDKPCI-BKZHXLINSA-L Marvin 26.1 7 2026-09-18 +CPD-15872 SMILE O.O.[Mo+3].[NH3+][C@@H](CS)C([O-])=O.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C13H19MoN6O10PS3 1 Marvin 26.1 7 2026-09-18 +CPD-15872 InChI InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;2*1H2/q;;+3;;/p-2/t2-,3+,9-;2-;;;/m10.../s1 C13H19MoN6O10PS3 1 Marvin 26.1 7 2026-09-18 +CPD-15872 InChIKey JFLHFLQUMKUDEZ-UPKSQWNVSA-L Marvin 26.1 7 2026-09-18 +CPD-15873 SMILE O.[Mo+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-18 +CPD-15873 InChI InChI=1S/2C20H24N10O13P2S2.Mo.H2O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;1H2/q2*-2;+4;/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-18 +CPD-15873 InChIKey VRAGATOQBURBOH-HWCCSRDCSA-J Marvin 26.1 7 2026-09-18 +CPD-15874 SMILE O.[Mo+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H24MoN10O13P2S4 0 Marvin 26.1 7 2026-09-18 +CPD-15874 InChI InChI=1S/2C10H14N5O6PS2.Mo.H2O/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2/q;;+4;/p-4/t2*2-,3+,9-;;/m11../s1 C20H24MoN10O13P2S4 0 Marvin 26.1 7 2026-09-18 +CPD-15874 InChIKey UQQKBMGLFQRHIM-BURDSJQCSA-J Marvin 26.1 7 2026-09-18 +CPD-15875 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C47H66O2 0 Marvin 26.1 7 2026-09-18 +CPD-15875 InChI InChI=1S/C47H66O2/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)32-33-43-42(10)46(48)45-41(9)30-17-31-44(45)47(43)49/h17-18,20,22,24,26,28,30-32H,11-16,19,21,23,25,27,29,33H2,1-10H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C47H66O2 0 Marvin 26.1 7 2026-09-18 +CPD-15875 InChIKey PSTBTGWGIRVMGP-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 +CPD-15876 SMILE CSC1=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)c2ccccc2C1=O C46H64O2S 0 Marvin 26.1 7 2026-09-18 +CPD-15876 InChI InChI=1S/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2S 0 Marvin 26.1 7 2026-09-18 +CPD-15876 InChIKey CCEUXAUPUPCAQR-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 +CPD-15877 SMILE CC(C)n1c(\C=C\C(O)CC(O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15877 InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+ C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-15877 InChIKey FJLGEFLZQAZZCD-VAWYXSNFSA-M Marvin 26.1 7 2026-09-18 +CPD-15878 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)O[C@@H]3CO)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O C29H42N3O26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15879 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1 C57H92O28 0 Marvin 26.1 7 2026-09-18 +CPD-15879 InChI InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1 C57H92O28 0 Marvin 26.1 7 2026-09-18 +CPD-15879 InChIKey NMIRRCSMDCNCKV-ZRCSLNBESA-N Marvin 26.1 7 2026-09-18 +CPD-15880 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1 C51H82O23 0 Marvin 26.1 7 2026-09-18 +CPD-15880 InChI InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(72-44-37(61)35(59)32(56)21(2)65-44)39(63)41(30(18-54)69-47)70-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-52)67-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-/m0/s1 C51H82O23 0 Marvin 26.1 7 2026-09-18 +CPD-15880 InChIKey LULJIKDTCPPZPH-LIBRINKRSA-N Marvin 26.1 7 2026-09-18 +CPD-15881 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1 C51H82O23 0 Marvin 26.1 7 2026-09-18 +CPD-15881 InChI 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InChI=1S/C39H62O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19-,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39+/m0/s1 C39H62O13 0 Marvin 26.1 7 2026-09-18 +CPD-15883 InChIKey JPULJZKBLHBIRV-NQGJSVSUSA-N Marvin 26.1 7 2026-09-18 +CPD-15884 SMILE C[C@H]1C2C(CC3C4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)OC11OCC(C)CC1O C39H64O13 0 Marvin 26.1 7 2026-09-18 +CPD-15884 InChI InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16?,17-,18-,19+,20-,21?,22?,23?,24+,25-,26?,27?,28?,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39?/m0/s1 C39H64O13 0 Marvin 26.1 7 2026-09-18 +CPD-15884 InChIKey DRLHUZGVDNWMNU-ITZKHWFJSA-N Marvin 26.1 7 2026-09-18 +CPD-15886 SMILE O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15886 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m1/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15886 InChIKey PADQINQHPQKXNL-CABCVRRESA-N Marvin 26.1 7 2026-09-18 +CPD-15887 SMILE OCCc1ccc(O)c(O)c1 C8H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15887 InChI InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 C8H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-15887 InChIKey JUUBCHWRXWPFFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15890 SMILE CC(C)Oc1cccc(c1)[NH+]=C([O-])c1ccccc1C(F)(F)F C17H16F3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15890 InChI InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) C17H16F3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15890 InChIKey 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InChI=1S/C12H16N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-12H,1-2H3/p+1 C12H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-15893 InChIKey KJZHLKZXRSCVKH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15894 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15894 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +CPD-15894 InChIKey IPSYCGBKVMUNSL-SOOFDHNKSA-J Marvin 26.1 7 2026-09-18 +CPD-15895 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15895 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-15895 InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +CPD-15896 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2ccccc2c1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15896 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15896 InChIKey DPWZDDZXXDPFNM-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 +CPD-15897 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2CCCCc2c1 C32H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15897 InChI InChI=1S/C32H46N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h7-8,13,16-17,21,24-26,30,41-42H,3-6,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15897 InChIKey ZGSOBAQCOUWANJ-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 +CPD-15898 SMILE [O-]C(=O)c1ccc2ccccc2c1 C11H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15898 InChI InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1 C11H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-15898 InChIKey UOBYKYZJUGYBDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15899 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc2ccccc12 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15899 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-11-10-22(40)34-12-13-60-31(44)20-9-5-7-18-6-3-4-8-19(18)20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-9,16-17,21,24-26,30,41-42H,10-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15899 InChIKey YSFVPEZEGAABHF-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 +CPD-159 SMILE C[C@H]([NH3+])CC(=O)CC([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-159 InChI InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-159 InChIKey FAASBXNEOGMQHS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-15900 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15900 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-15900 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-18 +CPD-15901 SMILE Cc1nc(C)c(C)nc1C C8H12N2 0 Marvin 26.1 7 2026-09-18 +CPD-15901 InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 C8H12N2 0 Marvin 26.1 7 2026-09-18 +CPD-15901 InChIKey FINHMKGKINIASC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15902 SMILE C\C([O-])=N\C(\C)=C(\C)/N=C(/C)[O-] C8H12N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-15902 InChI InChI=1S/C8H14N2O2/c1-5(9-7(3)11)6(2)10-8(4)12/h1-4H3,(H,9,11)(H,10,12)/p-2/b6-5- C8H12N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-15902 InChIKey FTTNHUULIMOCKS-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 +CPD-15903 SMILE CC(N=C(C)O)C(C)=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15903 InChI InChI=1S/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15903 InChIKey IRVPUNRJDRXQBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15904 SMILE CC(O)C(C)N=C(C)O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15904 InChI InChI=1S/C6H13NO2/c1-4(5(2)8)7-6(3)9/h4-5,8H,1-3H3,(H,7,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15904 InChIKey ZCGNIFXXTKDQRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15905 SMILE CC([NH3+])C(C)O C4H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-15905 InChI InChI=1S/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-15905 InChIKey FERWBXLFSBWTDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15906 SMILE CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CC1=C(C)N(O)c2ccccc2C1=O C25H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15906 InChI InChI=1S/C25H33NO3/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26(29)24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27,29H,8-9,14,16H2,1-5H3/b18-13+,19-10+ C25H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15906 InChIKey CHMBGHGLJJOOSO-VAKGXLRMSA-N Marvin 26.1 7 2026-09-18 +CPD-15907 SMILE CC1=CC(=O)c2ccccc2N1 C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-15907 InChI InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-15907 InChIKey NWINIEGDLHHNLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15908 SMILE CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CC1=C(C)Nc2ccccc2C1=O C25H33NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15908 InChI InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+ C25H33NO2 0 Marvin 26.1 7 2026-09-18 +CPD-15908 InChIKey ODRSQPIWTIGZOH-VAKGXLRMSA-N Marvin 26.1 7 2026-09-18 +CPD-15909 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)Nc2ccccc2C1=O C25H33NO 0 Marvin 26.1 7 2026-09-18 +CPD-15909 InChI InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+ C25H33NO 0 Marvin 26.1 7 2026-09-18 +CPD-15909 InChIKey JHMLNOXMSHURLQ-YEFHWUCQSA-N Marvin 26.1 7 2026-09-18 +CPD-15910 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c([O-])c(C)[n+]([O-])c2ccccc12 C25H32NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15910 InChI InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+ C25H32NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-15910 InChIKey ZNSLRZHNFFXDSE-YEFHWUCQSA-M Marvin 26.1 7 2026-09-18 +CPD-15911 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1Cc2c(O1)c(C)[n+]([O-])c1ccccc21 C25H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15911 InChI InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m0/s1 C25H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15911 InChIKey ZEUIHPOXFICJIT-QOSXKSOISA-N Marvin 26.1 7 2026-09-18 +CPD-15912 SMILE CC(C)=CCC\C(C)=C\CCC1(C)OC1Cc1c([O-])c(C)[n+]([O-])c2ccccc12 C25H32NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15912 InChI InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5)23(29-25)16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)27/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/p-1/b18-12+ C25H32NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-15912 InChIKey BXVJMAHFHWAYHD-LDADJPATSA-M Marvin 26.1 7 2026-09-18 +CPD-15913 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC12OC1(C)N(O)c1ccccc1C2=O C25H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15913 InChI InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C25H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-15913 InChIKey FORHHPRBEFTLRM-YEFHWUCQSA-N Marvin 26.1 7 2026-09-18 +CPD-15915 SMILE CCOC(=O)C(C)C(=O)CC C8H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-15915 InChI InChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h6H,4-5H2,1-3H3 C8H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-15915 InChIKey YXZUMIRYUCTIGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15916 SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-18 +CPD-15916 InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-18 +CPD-15916 InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15917 SMILE ONc1c(Cl)cccc1-c1c[nH]cc1Cl C10H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-15917 InChI InChI=1S/C10H8Cl2N2O/c11-8-3-1-2-6(10(8)14-15)7-4-13-5-9(7)12/h1-5,13-15H C10H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-15917 InChIKey LWROVQUNUGNVMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15918 SMILE Clc1c[nH]cc1-c1cccc(Cl)c1N=O C10H6Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-15918 InChI 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2026-09-18 +CPD-15922 SMILE ONc1[nH+]cnc2[nH]cnc12 C5H6N5O 1 Marvin 26.1 7 2026-09-18 +CPD-15922 InChI InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)/p+1 C5H6N5O 1 Marvin 26.1 7 2026-09-18 +CPD-15922 InChIKey CBCQWVQNMGNYEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-15923 SMILE [O-]P([O-])(=O)OCC(=O)COC=O C4H5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15923 InChI InChI=1S/C4H7O7P/c5-3-10-1-4(6)2-11-12(7,8)9/h3H,1-2H2,(H2,7,8,9)/p-2 C4H5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15923 InChIKey IWFZHMQFZRLGDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15924 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15924 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-18 +CPD-15924 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +CPD-15926 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15926 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15926 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-18 +CPD-15927 SMILE CO[C@@H]1[C@H](O)[C@@H](C)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@@H]1OC C18H27N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15927 InChI InChI=1S/C18H30N2O15P2/c1-8-6-20(18(24)19-16(8)23)12-5-10(21)11(33-12)7-31-36(25,26)35-37(27,28)34-17-15(30-4)14(29-3)13(22)9(2)32-17/h6,9-15,17,21-22H,5,7H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-3/t9-,10+,11-,12-,13-,14-,15-,17-/m1/s1 C18H27N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15927 InChIKey NBVUJDXFOLFBEO-YDJFNXQTSA-K Marvin 26.1 7 2026-09-18 +CPD-15928 SMILE CC(C)CC(=O)CC(=C)C=C C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-15928 InChI InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,8H,1,4,6-7H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-15928 InChIKey IAUTWQNZPYUFQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-15929 SMILE CC(C)C[C@H](O)CC(=C)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-15929 InChI InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-15929 InChIKey RHAXCOKCIAVHPB-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD-15930 SMILE CC(C)C[C@@H](O)CC(=C)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-15930 InChI InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-15930 InChIKey RHAXCOKCIAVHPB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-15932 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO C29H48NO7 1 Marvin 26.1 7 2026-09-18 +CPD-15932 InChI InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/p+1/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO7 1 Marvin 26.1 7 2026-09-18 +CPD-15932 InChIKey HREUKRQZLNMEFQ-KMWMHNJKSA-O Marvin 26.1 7 2026-09-18 +CPD-15933 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C29H48NO6 1 Marvin 26.1 7 2026-09-18 +CPD-15933 InChI InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO6 1 Marvin 26.1 7 2026-09-18 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C52H88NO22 1 Marvin 26.1 7 2026-09-18 +CPD-15959 InChI InChI=1S/C52H87NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,17-18,25-31,33-35,37-51,55,57,59-64H,13,16,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 C52H88NO22 1 Marvin 26.1 7 2026-09-18 +CPD-15959 InChIKey BWXQUQUEQJXECW-AZKJBOOCSA-O Marvin 26.1 7 2026-09-18 +CPD-15960 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH+](C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C52H90NO22 1 Marvin 26.1 7 2026-09-18 +CPD-15960 InChI InChI=1S/C52H89NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,18,25-31,33-35,37-51,54-55,57,59-64H,13,16-17,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 C52H90NO22 1 Marvin 26.1 7 2026-09-18 +CPD-15960 InChIKey OMYCCYUTWDTWNV-AZKJBOOCSA-O Marvin 26.1 7 2026-09-18 +CPD-15961 SMILE CC(=O)N(O)CCCP(O)([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-15961 InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-15961 InChIKey PKMNDDZSIHLLLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-15962 SMILE CC(=O)N(O)C[C@@H](O)CP(O)([O-])=O C5H11NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-15962 InChI InChI=1S/C5H12NO6P/c1-4(7)6(9)2-5(8)3-13(10,11)12/h5,8-9H,2-3H2,1H3,(H2,10,11,12)/p-1/t5-/m1/s1 C5H11NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-15962 InChIKey SMXUDUOWTDBXDT-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +CPD-15963 SMILE OC(CC([O-])=O)(CP(O)([O-])=O)C([O-])=O C5H6O8P -3 Marvin 26.1 7 2026-09-18 +CPD-15963 InChI InChI=1S/C5H9O8P/c6-3(7)1-5(10,4(8)9)2-14(11,12)13/h10H,1-2H2,(H,6,7)(H,8,9)(H2,11,12,13)/p-3/t5-/m1/s1 C5H6O8P -3 Marvin 26.1 7 2026-09-18 +CPD-15963 InChIKey PHYKLCHCKYTLRX-RXMQYKEDSA-K Marvin 26.1 7 2026-09-18 +CPD-15964 SMILE OC(C(CP(O)([O-])=O)C([O-])=O)C([O-])=O C5H6O8P -3 Marvin 26.1 7 2026-09-18 +CPD-15964 InChI InChI=1S/C5H9O8P/c6-3(5(9)10)2(4(7)8)1-14(11,12)13/h2-3,6H,1H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-3 C5H6O8P -3 Marvin 26.1 7 2026-09-18 +CPD-15964 InChIKey GYZWJVABCVOQAV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-15965 SMILE OP([O-])(=O)CCC(=O)C([O-])=O C4H5O6P -2 Marvin 26.1 7 2026-09-18 +CPD-15965 InChI InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C4H5O6P -2 Marvin 26.1 7 2026-09-18 +CPD-15965 InChIKey JDJXYEAWFIGKSA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-15966 SMILE [NH3+]CCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O10P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15966 InChI InChI=1S/C12H22N4O10P2/c13-3-1-5-27(20,21)26-28(22,23)24-6-7-9(17)10(18)11(25-7)16-4-2-8(14)15-12(16)19/h2,4,7,9-11,17-18H,1,3,5-6,13H2,(H,20,21)(H,22,23)(H2,14,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O10P2 -2 Marvin 26.1 7 2026-09-18 +CPD-15966 InChIKey OGKREJFVUHDHTP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-18 +CPD-15967 SMILE ONCCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H19N4O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15967 InChI InChI=1S/C12H22N4O11P2/c13-8-2-4-16(12(19)15-8)11-10(18)9(17)7(26-11)6-25-29(23,24)27-28(21,22)5-1-3-14-20/h2,4,7,9-11,14,17-18,20H,1,3,5-6H2,(H,21,22)(H,23,24)(H2,13,15,19)/p-3/t7-,9-,10-,11-/m1/s1 C12H19N4O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15967 InChIKey RFUUWOPHUGSHMU-QCNRFFRDSA-K Marvin 26.1 7 2026-09-18 +CPD-15968 SMILE CC(=O)N(O)CCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N4O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15968 InChI InChI=1S/C14H24N4O12P2/c1-8(19)18(23)4-2-6-31(24,25)30-32(26,27)28-7-9-11(20)12(21)13(29-9)17-5-3-10(15)16-14(17)22/h3,5,9,11-13,20-21,23H,2,4,6-7H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t9-,11-,12-,13-/m1/s1 C14H21N4O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-15968 InChIKey HITZUCVQZISFQN-OJAKKHQRSA-K Marvin 26.1 7 2026-09-18 +CPD-15970 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15970 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15970 InChIKey ZKLLSNQJRLJIGT-UYFOZJQFSA-L Marvin 26.1 7 2026-09-18 +CPD-15971 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15971 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15971 InChIKey GUBGYTABKSRVRQ-DCSYEGIMSA-N Marvin 26.1 7 2026-09-18 +CPD-15972 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15972 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15972 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-18 +CPD-15973 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15973 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15973 InChIKey ITPHOIFCAFNCLL-QKKXKWKRSA-L Marvin 26.1 7 2026-09-18 +CPD-15974 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15974 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15974 InChIKey ITPHOIFCAFNCLL-DCSYEGIMSA-L Marvin 26.1 7 2026-09-18 +CPD-15975 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15975 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15975 InChIKey GUBGYTABKSRVRQ-CUHNMECISA-N Marvin 26.1 7 2026-09-18 +CPD-15976 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15976 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15976 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N Marvin 26.1 7 2026-09-18 +CPD-15977 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H72O5 0 Marvin 26.1 7 2026-09-18 +CPD-15977 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1 C39H72O5 0 Marvin 26.1 7 2026-09-18 +CPD-15977 InChIKey AFSHUZFNMVJNKX-LLWMBOQKSA-N Marvin 26.1 7 2026-09-18 +CPD-15978 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15978 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15978 InChIKey ITPHOIFCAFNCLL-CUHNMECISA-L Marvin 26.1 7 2026-09-18 +CPD-15979 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15979 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15979 InChIKey NBSCHQHZLSJFNQ-QTVWNMPRSA-L Marvin 26.1 7 2026-09-18 +CPD-15980 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15980 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15980 InChIKey VFRROHXSMXFLSN-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 +CPD-15982 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15982 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15982 InChIKey ITPHOIFCAFNCLL-PICCSMPSSA-L Marvin 26.1 7 2026-09-18 +CPD-15983 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15983 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15983 InChIKey ITPHOIFCAFNCLL-QUYVBRFLSA-L Marvin 26.1 7 2026-09-18 +CPD-15984 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15984 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-15984 InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 +CPD-15986 SMILE OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15986 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15986 InChIKey LKDRXBCSQODPBY-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 +CPD-15987 SMILE OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15987 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15987 InChIKey LKDRXBCSQODPBY-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 +CPD-15988 SMILE OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15988 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15988 InChIKey RFSUNEUAIZKAJO-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 +CPD-15989 SMILE OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15989 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-15989 InChIKey RFSUNEUAIZKAJO-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 +CPD-15990 SMILE OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15990 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-15990 InChIKey HDTRYLNUVZCQOY-MFAKQEFJSA-N Marvin 26.1 7 2026-09-18 +CPD-15991 SMILE OC[C@H]1OC(OC2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15991 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-15991 InChIKey LABSPYBHMPDTEL-MFAKQEFJSA-L Marvin 26.1 7 2026-09-18 +CPD-15993 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 +CPD-15993 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 +CPD-15993 InChIKey NPPBXRUFMKQFPT-ZMYKSUFESA-N Marvin 26.1 7 2026-09-18 +CPD-15995 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C20H32O5 0 Marvin 26.1 7 2026-09-18 +CPD-15995 InChI InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 +CPD-15995 InChIKey YFFOFFWSBYZSOI-HQWJGCFGSA-N Marvin 26.1 7 2026-09-18 +CPD-15996 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-18 +CPD-15996 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-18 +CPD-15996 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-18 +CPD-15997 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-18 +CPD-15997 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 +CPD-15997 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-18 +CPD-15998 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-18 +CPD-15998 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-18 +CPD-15998 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-18 +CPD-15999 SMILE OC1C([O-])=NC(=O)[NH+]=C1[O-] C4H3N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15999 InChI InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)/p-1 C4H3N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-15999 InChIKey BVEWMNTVZPFPQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16 SMILE Oc1cc(O)cc(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-16 InChI InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-16 InChIKey QCDYQQDYXPDABM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-160 SMILE C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H16NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-16001 SMILE CCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16001 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16001 InChIKey LFNOUYUFXGXNNP-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 +CPD-16002 SMILE CCC\C=C/C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16002 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-9,24-26,30-32,36,47-48H,4-5,10-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,9-8+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16002 InChIKey BYTPWDGOFOHVBJ-VQPDXUEBSA-I Marvin 26.1 7 2026-09-18 +CPD-16003 SMILE CCC\C=C/C=C/CCCCCCCCC([O-])=O C16H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16003 InChI InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/p-1/b5-4-,7-6+ C16H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16003 InChIKey POHNQQRJOMLPNT-SCFJQAPRSA-M Marvin 26.1 7 2026-09-18 +CPD-16004 SMILE CCC\C=C/C=C/CCCCCCCCCO C16H30O 0 Marvin 26.1 7 2026-09-18 +CPD-16004 InChI InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+ C16H30O 0 Marvin 26.1 7 2026-09-18 +CPD-16004 InChIKey CIVIWCVVOFNUST-SCFJQAPRSA-N Marvin 26.1 7 2026-09-18 +CPD-16005 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +CPD-16005 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +CPD-16005 InChIKey ACFIXJIJDZMPPO-OPDHFMQKSA-I Marvin 26.1 7 2026-09-18 +CPD-16006 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16006 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16006 InChIKey BOPGDPNILDQYTO-OPDHFMQKSA-K Marvin 26.1 7 2026-09-18 +CPD-16007 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-16007 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-16007 InChIKey XJLXINKUBYWONI-OPDHFMQKSA-K Marvin 26.1 7 2026-09-18 +CPD-16008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +CPD-16008 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 +CPD-16008 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M Marvin 26.1 7 2026-09-18 +CPD-16010 SMILE CC[C@H](C)[C@H](N=C([O-])C[NH3+])C([O-])=NCC([O-])=N[C@@H](C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CO)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 +CPD-16010 InChI InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p-21/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 +CPD-16010 InChIKey VDXZNPDIRNWWCW-JFTDCZMZSA-A Marvin 26.1 7 2026-09-18 +CPD-16013 SMILE CCC(=[NH2+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16013 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16013 InChIKey WRBRCYPPGUCRHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16015 SMILE CC(=[NH2+])C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16015 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16015 InChIKey DUAWRLXHCUAWMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16016 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C C48H82O2 0 Marvin 26.1 7 2026-09-18 +CPD-16016 InChI InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1 C48H82O2 0 Marvin 26.1 7 2026-09-18 +CPD-16016 InChIKey DKYFEOWQCCNWLB-GYZZQDEESA-N Marvin 26.1 7 2026-09-18 +CPD-16017 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=CC=C2C1)[C@H](C)\C=C\[C@H](C)C(C)C C46H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-16017 InChI InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1 C46H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-16017 InChIKey VVZNLLXLOKRQPH-NZIRWOIASA-N Marvin 26.1 7 2026-09-18 +CPD-16018 SMILE [O-]C(=O)C(Br)=C C3H2BrO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16018 InChI InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2BrO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16018 InChIKey HMENQNSSJFLQOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16020 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-16020 InChI InChI=1S/C10H13N5O4/c11-8-7-9(14-10(18)13-8)15(3-12-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-16020 InChIKey SWFIFWZFCNRPBN-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +CPD-16021 SMILE [O-]C(=O)C(F)=C C3H2FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16021 InChI InChI=1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16021 InChIKey TYCFGHUTYSLISP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16022 SMILE CC(Cl)=C C3H5Cl 0 Marvin 26.1 7 2026-09-18 +CPD-16022 InChI InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 C3H5Cl 0 Marvin 26.1 7 2026-09-18 +CPD-16022 InChIKey PNLQPWWBHXMFCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16023 SMILE ClC(=C)C#N C3H2ClN 0 Marvin 26.1 7 2026-09-18 +CPD-16023 InChI InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2 C3H2ClN 0 Marvin 26.1 7 2026-09-18 +CPD-16023 InChIKey OYUNTGBISCIYPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16051 SMILE CC(O)(Cl)C([O-])=O C3H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16051 InChI InChI=1S/C3H5ClO3/c1-3(4,7)2(5)6/h7H,1H3,(H,5,6)/p-1 C3H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16051 InChIKey DSCUFZSWIGAJKM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-161 SMILE [NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-161 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-161 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-16149 SMILE C[C@@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16149 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16149 InChIKey GAWAYYRQGQZKCR-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +CPD-16153 SMILE Cl\C=C\C#N C3H2ClN 0 Marvin 26.1 7 2026-09-18 +CPD-16153 InChI InChI=1S/C3H2ClN/c4-2-1-3-5/h1-2H/b2-1+ C3H2ClN 0 Marvin 26.1 7 2026-09-18 +CPD-16153 InChIKey DKFAYHWIVQDPCC-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +CPD-16154 SMILE OC[C@H]1O[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16154 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16154 InChIKey RHKKZBWRNHGJEZ-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 +CPD-16155 SMILE O[C@@H]1CO[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16155 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16155 InChIKey HXRNACQBNUPKDX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 +CPD-16156 SMILE O[C@@H]1CO[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16156 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16156 InChIKey HXRNACQBNUPKDX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 +CPD-16157 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-16157 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-16157 InChIKey ITPHOIFCAFNCLL-MFRLZQSSSA-L Marvin 26.1 7 2026-09-18 +CPD-16158 SMILE OC[C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16158 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16158 InChIKey RHKKZBWRNHGJEZ-BGPJRJDNSA-L Marvin 26.1 7 2026-09-18 +CPD-16159 SMILE OC[C@@H]1O[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16159 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16159 InChIKey RHKKZBWRNHGJEZ-FSIIMWSLSA-L Marvin 26.1 7 2026-09-18 +CPD-16160 SMILE O[C@H]1CO[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16160 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16160 InChIKey HXRNACQBNUPKDX-BGPJRJDNSA-L Marvin 26.1 7 2026-09-18 +CPD-16161 SMILE O[C@H]1CO[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16161 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16161 InChIKey HXRNACQBNUPKDX-FSIIMWSLSA-L Marvin 26.1 7 2026-09-18 +CPD-16162 SMILE OC[C@H]1O[C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-16162 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-16162 InChIKey LABSPYBHMPDTEL-BTLHAWITSA-L Marvin 26.1 7 2026-09-18 +CPD-16163 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +CPD-16163 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +CPD-16163 InChIKey QLTSDROPCWIKKY-APUCNYFVSA-P Marvin 26.1 7 2026-09-18 +CPD-16164 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +CPD-16164 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 +CPD-16164 InChIKey QLTSDROPCWIKKY-PMCTYKHCSA-P Marvin 26.1 7 2026-09-18 +CPD-16165 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 +CPD-16165 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 +CPD-16165 InChIKey NPPBXRUFMKQFPT-APUCNYFVSA-N Marvin 26.1 7 2026-09-18 +CPD-16166 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 +CPD-16166 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 +CPD-16166 InChIKey NPPBXRUFMKQFPT-PMCTYKHCSA-N Marvin 26.1 7 2026-09-18 +CPD-16167 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-16167 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-16167 InChIKey BRGMHAYQAZFZDJ-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 +CPD-16168 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-16168 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8+/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-16168 InChIKey BRGMHAYQAZFZDJ-PVFLNQBWSA-K Marvin 26.1 7 2026-09-18 +CPD-16169 SMILE [O-]C(=O)c1ccccc1[I]=O C7H4IO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16169 InChI InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)/p-1 C7H4IO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16169 InChIKey IFPHDUVGLXEIOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16171 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16171 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16171 InChIKey DWNBPRRXEVJMPO-PNMSFAEXSA-M Marvin 26.1 7 2026-09-18 +CPD-16172 SMILE Nc1ccccc1C=O C7H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-16172 InChI InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2 C7H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-16172 InChIKey FXWFZIRWWNPPOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16173 SMILE c1onc2ccccc12 C7H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-16173 InChI InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H C7H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-16173 InChIKey FZKCAHQKNJXICB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16174 SMILE Oc1ccc2[nH]ccc2c1 C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-16174 InChI InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-16174 InChIKey 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26.1 7 2026-09-18 +CPD-16178 InChI InChI=1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/b6-5- C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-16178 InChIKey UBLXQNDOZQESPG-WAYWQWQTSA-N Marvin 26.1 7 2026-09-18 +CPD-16179 SMILE Oc1ccc(CC=[NH2+])cc1 C8H10NO 1 Marvin 26.1 7 2026-09-18 +CPD-16179 InChI InChI=1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,9-10H,5H2/p+1 C8H10NO 1 Marvin 26.1 7 2026-09-18 +CPD-16179 InChIKey OMVOFIWLPQPOCU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16180 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 +CPD-16181 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-16181 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-16181 InChIKey KFEUJDWYNGMDBV-KTNASFDVSA-M Marvin 26.1 7 2026-09-18 +CPD-16182 SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-18 +CPD-16182 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-18 +CPD-16182 InChIKey JYTUSYBCFIZPBE-ZNLUKOTNSA-M Marvin 26.1 7 2026-09-18 +CPD-16183 SMILE [O-]C(=Nc1ncnc2[nH]cnc12)c1ccccc1 C12H8N5O -1 Marvin 26.1 7 2026-09-18 +CPD-16183 InChI InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)/p-1 C12H8N5O -1 Marvin 26.1 7 2026-09-18 +CPD-16183 InChIKey QQJXZVKXNSFHRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16184 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-16184 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-16184 InChIKey HMQPEDMEOBLSQB-UITYFYQISA-M Marvin 26.1 7 2026-09-18 +CPD-162 SMILE Oc1ccc(\C=C/C(=O)OC(C(CC([O-])=O)C([O-])=O)C([O-])=O)cc1O C15H11O10 -3 Marvin 26.1 7 2026-09-18 +CPD-162 InChI InChI=1S/C15H14O10/c16-9-3-1-7(5-10(9)17)2-4-12(20)25-13(15(23)24)8(14(21)22)6-11(18)19/h1-5,8,13,16-17H,6H2,(H,18,19)(H,21,22)(H,23,24)/p-3/b4-2- C15H11O10 -3 Marvin 26.1 7 2026-09-18 +CPD-162 InChIKey KYSQDMNDMYECNZ-RQOWECAXSA-K Marvin 26.1 7 2026-09-18 +CPD-1621 SMILE Oc1ccc(Br)c(O)c1 C6H5BrO2 0 Marvin 26.1 7 2026-09-18 +CPD-1621 InChI InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H C6H5BrO2 0 Marvin 26.1 7 2026-09-18 +CPD-1621 InChIKey MPCCNXGZCOXPMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16347 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16347 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36+,40+,41+,42-,46+/m0/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16347 InChIKey GBMJOTOUUWGTIA-FUMULLQGSA-I Marvin 26.1 7 2026-09-18 +CPD-16348 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16348 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33?,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16348 InChIKey QIBKBVRVOFIKLN-SBPVGHMXSA-I Marvin 26.1 7 2026-09-18 +CPD-16352 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C42H85NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16352 InChI 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InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/p-1/t39-,40+,41+,42-,43-/m0/s1 C44H88NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-16361 InChIKey IMHKEXOLDHXQAG-SUUDYLNVSA-M Marvin 26.1 7 2026-09-18 +CPD-16363 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C60H114NO24P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16363 InChI 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InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-56(77)52(73)51(72)55(76)59(60)87-62-57(78)47(68)46(67)44(86-62)40-85-91(82,83)88-58-53(74)49(70)48(69)50(71)54(58)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/p-3/t41-,42+,43-,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1 C62H118NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16370 InChIKey DBKQSCMOMGQYBE-MRPRWLMYSA-K Marvin 26.1 7 2026-09-18 +CPD-16371 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C60H114NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16371 InChI InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/p-3/t38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1 C60H114NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16371 InChIKey WIOUEBUIPRZJNK-CPADTJKJSA-K Marvin 26.1 7 2026-09-18 +CPD-16372 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C62H118NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16372 InChI InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/p-3/t40-,41+,42+,43+,44-,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1 C62H118NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16372 InChIKey SQXZQHDWAOQNOP-MJWOLKCGSA-K Marvin 26.1 7 2026-09-18 +CPD-16374 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO11P -2 Marvin 26.1 7 2026-09-18 +CPD-16374 InChI InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-2/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO11P -2 Marvin 26.1 7 2026-09-18 +CPD-16374 InChIKey SJUUDDANVVUTJD-LOTZUYGHSA-L Marvin 26.1 7 2026-09-18 +CPD-16375 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO11P -2 Marvin 26.1 7 2026-09-18 +CPD-16375 InChI InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-2/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO11P -2 Marvin 26.1 7 2026-09-18 +CPD-16375 InChIKey ORSGBBKDFSRJSQ-PCIXLOPBSA-L Marvin 26.1 7 2026-09-18 +CPD-16376 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16376 InChI InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/p-2/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16376 InChIKey VNKKSGSHXRHPDZ-LIMFHIGASA-L Marvin 26.1 7 2026-09-18 +CPD-16377 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16377 InChI InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-2/t39-,40+,42-,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16377 InChIKey OBGQZGVSCDFIHI-UNBICIHQSA-L Marvin 26.1 7 2026-09-18 +CPD-16378 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16378 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-2/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16378 InChIKey XYCNASUKVOVNSX-JZZCRTNLSA-L Marvin 26.1 7 2026-09-18 +CPD-16379 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16379 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/p-2/t41-,42+,44-,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-18 +CPD-16379 InChIKey ZAWCXEGDYSBAHF-UQQZGOFLSA-L Marvin 26.1 7 2026-09-18 +CPD-16380 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO13P -2 Marvin 26.1 7 2026-09-18 +CPD-16380 InChI InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/p-2/t38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO13P -2 Marvin 26.1 7 2026-09-18 +CPD-16380 InChIKey WHEIQLYBLPWARO-JCERAKAVSA-L Marvin 26.1 7 2026-09-18 +CPD-16381 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO13P -2 Marvin 26.1 7 2026-09-18 +CPD-16381 InChI InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-2/t40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO13P -2 Marvin 26.1 7 2026-09-18 +CPD-16381 InChIKey PMXMKGYRVPAIJJ-MMZNESQASA-L Marvin 26.1 7 2026-09-18 +CPD-16382 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO14P -2 Marvin 26.1 7 2026-09-18 +CPD-16382 InChI InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-2/t37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO14P -2 Marvin 26.1 7 2026-09-18 +CPD-16382 InChIKey IFSVZMZUQHMLDK-KEMDANTFSA-L Marvin 26.1 7 2026-09-18 +CPD-16383 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO14P -2 Marvin 26.1 7 2026-09-18 +CPD-16383 InChI InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-2/t39-,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO14P -2 Marvin 26.1 7 2026-09-18 +CPD-16383 InChIKey BUJDESZERWRJFC-QMPYUXPBSA-L Marvin 26.1 7 2026-09-18 +CPD-16384 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16384 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16384 InChIKey DKHMHRQWWQWLAI-PNMGQCLPSA-K Marvin 26.1 7 2026-09-18 +CPD-16385 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-16385 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-16385 InChIKey UJXBXUSHOWRLIG-JDLYWALLSA-L Marvin 26.1 7 2026-09-18 +CPD-16387 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO16P -2 Marvin 26.1 7 2026-09-18 +CPD-16387 InChI InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-2/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1 C54H104NO16P -2 Marvin 26.1 7 2026-09-18 +CPD-16387 InChIKey GZIVPMFXRVKOKZ-YYMTZJTJSA-L Marvin 26.1 7 2026-09-18 +CPD-16388 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C56H108NO16P -2 Marvin 26.1 7 2026-09-18 +CPD-16388 InChI InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/p-2/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1 C56H108NO16P -2 Marvin 26.1 7 2026-09-18 +CPD-16388 InChIKey ULGWLVJPHSVAOJ-MIMKHQOHSA-L Marvin 26.1 7 2026-09-18 +CPD-16389 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO17P -2 Marvin 26.1 7 2026-09-18 +CPD-16389 InChI InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/p-2/t40-,41+,42-,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1 C54H104NO17P -2 Marvin 26.1 7 2026-09-18 +CPD-16389 InChIKey JANMBMKTOMMZFP-SPFZDKAQSA-L Marvin 26.1 7 2026-09-18 +CPD-16390 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC C54H104NO17P -2 Marvin 26.1 7 2026-09-18 +CPD-16390 InChI InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/p-2/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1 C54H104NO17P -2 Marvin 26.1 7 2026-09-18 +CPD-16390 InChIKey XALIYEYAGRETKK-YUUNQRIMSA-L Marvin 26.1 7 2026-09-18 +CPD-16391 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C56H108NO17P -2 Marvin 26.1 7 2026-09-18 +CPD-16391 InChI 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InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-5,7-8,10-11,14-15,17,23-25H,2-3H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16408 InChIKey JLFNEEZYOGIMLC-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 +CPD-16410 SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-16410 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-16410 InChIKey GNTQICZXQYZQNE-HSUXUTPPSA-N Marvin 26.1 7 2026-09-18 +CPD-16411 SMILE C[C@H]1O[C@H](O)[C@H](O)C[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-16411 InChI InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-16411 InChIKey KYPWIZMAJMNPMJ-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 +CPD-16412 SMILE C[C@@H]1O[C@H](O)[C@H](O)C[C@H]1O C6H12O4 0 Marvin 26.1 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InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +CPD-16418 InChIKey ZJTKROCMWYBRPX-DFMCVVGJSA-N Marvin 26.1 7 2026-09-18 +CPD-16419 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16419 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16419 InChIKey UOKMGZNPGFVBLH-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +CPD-16421 SMILE CO[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16421 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11+,12-,13-,14-,15+,18+/m1/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16421 InChIKey UOKMGZNPGFVBLH-HNYOUTLDSA-K Marvin 26.1 7 2026-09-18 +CPD-16422 SMILE COC([O-])=N[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-16422 InChI InChI=1S/C19H30N4O16P2/c1-9-7-22(17(26)21-16(9)25)13-5-11(24)12(37-13)8-35-40(30,31)39-41(32,33)38-14-6-19(3,23(28)29)15(10(2)36-14)20-18(27)34-4/h7,10-15,24H,5-6,8H2,1-4H3,(H,20,27)(H,30,31)(H,32,33)(H,21,25,26)/p-4/t10-,11+,12-,13-,14-,15+,19+/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-16422 InChIKey KFMWANAPAPYQJS-XEGLKDIPSA-J Marvin 26.1 7 2026-09-18 +CPD-16423 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16423 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,17-/m0/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16423 InChIKey LXNLHPYBLNFMEH-VRLCQRPESA-L Marvin 26.1 7 2026-09-18 +CPD-16424 SMILE C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16424 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16424 InChIKey LXNLHPYBLNFMEH-XXXNSVIPSA-L Marvin 26.1 7 2026-09-18 +CPD-16426 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16426 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16426 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +CPD-16428 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16428 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16428 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 +CPD-16429 SMILE C[C@@H]1O[C@@H](C[C@@](C)([C@H]1O)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H24N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16429 InChI InChI=1S/C17H27N3O15P2/c1-8-6-19(16(24)18-15(8)23)12-4-10(21)11(33-12)7-31-36(27,28)35-37(29,30)34-13-5-17(3,20(25)26)14(22)9(2)32-13/h6,9-14,21-22H,4-5,7H2,1-3H3,(H,27,28)(H,29,30)(H,18,23,24)/p-3/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H24N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16429 InChIKey HIECTRYZGJFAGV-FMVYZHRWSA-K Marvin 26.1 7 2026-09-18 +CPD-16430 SMILE CO[C@H]1[C@H](C)O[C@H](O)C[C@]1(C)[N+]([O-])=O C8H15NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16430 InChI InChI=1S/C8H15NO5/c1-5-7(13-3)8(2,9(11)12)4-6(10)14-5/h5-7,10H,4H2,1-3H3/t5-,6-,7-,8-/m0/s1 C8H15NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16430 InChIKey GKZOPUJKVPZFRV-XAMCCFCMSA-N Marvin 26.1 7 2026-09-18 +CPD-16431 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 +CPD-16431 InChI InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 +CPD-16431 InChIKey UPADRKHAIMTUCC-JBNGTWNESA-M Marvin 26.1 7 2026-09-18 +CPD-16432 SMILE CO[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)Oc1cc(nc(C(=O)O[C@@H]2[C@@H](C)\C=C(C)\C(=O)c3c(O)c(C)cc4C(=O)C5=C(O[C@@](C)(CN5)C(=O)[C@H]2O)C(=O)c34)c1O)C([O-])=NC1=C([O-])c2ccc(OC)cc2OC1=O C48H44N4O20 -2 Marvin 26.1 7 2026-09-18 +CPD-16432 InChI InChI=1S/C48H46N4O20/c1-17-11-19(3)40(39(59)42(60)48(6)16-49-30-36(56)23-12-18(2)34(54)29(33(17)53)28(23)38(58)41(30)72-48)71-46(63)32-37(57)26(69-27-15-47(5,52(64)65)43(67-8)20(4)68-27)14-24(50-32)44(61)51-31-35(55)22-10-9-21(66-7)13-25(22)70-45(31)62/h9-14,19-20,27,39-40,43,49,54-55,57,59H,15-16H2,1-8H3,(H,51,61)/p-2/b17-11+/t19-,20+,27+,39-,40+,43-,47-,48-/m0/s1 C48H44N4O20 -2 Marvin 26.1 7 2026-09-18 +CPD-16432 InChIKey GBZJIWQNTNUYGZ-OYVVDVHASA-L Marvin 26.1 7 2026-09-18 +CPD-16433 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16433 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16433 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-18 +CPD-16436 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16436 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16436 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-18 +CPD-16438 SMILE C[C@@H]1O[C@H](O)C[C@](C)([NH3+])[C@@H]1O C7H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-16438 InChI InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/p+1/t4-,5-,6+,7-/m0/s1 C7H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-16438 InChIKey OIJZDPGKNVKVBL-YTLHQDLWSA-O Marvin 26.1 7 2026-09-18 +CPD-16439 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12 C11H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-16439 InChI InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1 C11H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-16439 InChIKey GGFAHFSRIITJIJ-NONSRLQASA-N Marvin 26.1 7 2026-09-18 +CPD-16440 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C=O C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-16440 InChI InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-16440 InChIKey VWIYAPDYXJYDDI-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 +CPD-16441 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C11H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-16441 InChI InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 C11H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-16441 InChIKey XWOHZIIPBYAMJX-KHBMLBSESA-N Marvin 26.1 7 2026-09-18 +CPD-16443 SMILE CC[C@H](C)CCCCC([O-])=O C9H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16443 InChI InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m0/s1 C9H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16443 InChIKey GPOPHQSTNHUENT-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-16444 SMILE CCC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H](C(C)O)C([O-])=N[C@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)O)C(C)O C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 +CPD-16444 InChI InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p-6/t27?,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+,39-,40-,41-/m0/s1 C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 +CPD-16444 InChIKey XRBFWBMDMQIAQF-QWWKCOAGSA-H Marvin 26.1 7 2026-09-18 +CPD-16445 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16445 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16445 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16446 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16446 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16446 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16447 SMILE CCC(C)CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16447 InChI InChI=1S/C30H52N7O17P3S/c1-5-18(2)8-6-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18?,19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16447 InChIKey ZFZDPPFWLRZAIM-NVQRUNIKSA-I Marvin 26.1 7 2026-09-18 +CPD-16448 SMILE O=C1ONC=C1 C3H3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16448 InChI InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H C3H3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16448 InChIKey HZVPJXOQDCOJRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16449 SMILE [NH3+][C@@H](CN1OC(=O)C=C1)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16449 InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16449 InChIKey BDHFFHBFJUZSBF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-16451 SMILE [O-]C(=O)CCN1OC(=O)C=C1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-16451 InChI InChI=1S/C6H7NO4/c8-5(9)1-3-7-4-2-6(10)11-7/h2,4H,1,3H2,(H,8,9)/p-1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-16451 InChIKey VMNRJSTVDJEIPJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16452 SMILE [NH3+][C@@H](CC1=CNOC1=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16452 InChI InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16452 InChIKey LVNJBTYSYFSYFG-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-16454 SMILE [NH3+][C@@H](CCC([O-])=NC1(O)C=CC=CC1O)C([O-])=O C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16454 InChI InChI=1S/C11H16N2O5/c12-7(10(16)17)4-5-9(15)13-11(18)6-2-1-3-8(11)14/h1-3,6-8,14,18H,4-5,12H2,(H,13,15)(H,16,17)/p-1/t7-,8?,11?/m0/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16454 InChIKey AVPVIAPNMXZVAE-JYPKXMCJSA-M Marvin 26.1 7 2026-09-18 +CPD-16456 SMILE CC1=C2N=C3C([O-])=NC(=[NH2+])NC3=NCC2C2C[NH2+]C3=C(N12)C([O-])=NC(=[NH2+])N3 C15H17N10O2 1 Marvin 26.1 7 2026-09-18 +CPD-16456 InChI InChI=1S/C15H16N10O2/c1-4-7-5(2-18-10-8(20-7)12(26)23-14(16)21-10)6-3-19-11-9(25(4)6)13(27)24-15(17)22-11/h5-6H,2-3H2,1H3,(H3,16,18,21,23,26)(H4,17,19,22,24,27)/p+1 C15H17N10O2 1 Marvin 26.1 7 2026-09-18 +CPD-16456 InChIKey YQZKTYLJVUNTLT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16457 SMILE CC1=C2N=C3C([O-])=NC(=[NH2+])NC3=NCC2C2CNc3nc(O)nc(O)c3N12 C15H15N9O3 0 Marvin 26.1 7 2026-09-18 +CPD-16457 InChI InChI=1S/C15H15N9O3/c1-4-7-5(2-17-10-8(19-7)12(25)22-14(16)20-10)6-3-18-11-9(24(4)6)13(26)23-15(27)21-11/h5-6H,2-3H2,1H3,(H3,16,17,20,22,25)(H3,18,21,23,26,27) C15H15N9O3 0 Marvin 26.1 7 2026-09-18 +CPD-16457 InChIKey TWJXLQJAXSHJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16458 SMILE Oc1nc([O-])c2[NH+]=C[CH-]Nc2n1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16458 InChI InChI=1S/C6H5N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H3,8,9,10,11,12)/q-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16458 InChIKey DRPYNPFSQHWJST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16459 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 +CPD-16459 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 +CPD-16459 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16460 SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +CPD-16460 InChI InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-28,42-8)39-4-11-12(30)16(34)17(35)21(41-11)45-24(20(38)15(33)10(3-27)44-24)7-40-23(6-29)19(37)14(32)9(2-26)43-23/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +CPD-16460 InChIKey UXTMRPZZCGCJKS-DLQNOBSRSA-N Marvin 26.1 7 2026-09-18 +CPD-16461 SMILE CCC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H](C(C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)O)C(C)O C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 +CPD-16461 InChI InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p-6/t27?,28?,29?,30?,31-,32-,33-,34-,35-,36-,37+,39-,40-,41-/m0/s1 C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 +CPD-16461 InChIKey XRBFWBMDMQIAQF-IRLGFUFXSA-H Marvin 26.1 7 2026-09-18 +CPD-16462 SMILE CC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-16462 InChI InChI=1S/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/p-6/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1 C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-16462 InChIKey SGPYLFWAQBAXCZ-RUDZPDEXSA-H Marvin 26.1 7 2026-09-18 +CPD-16463 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C53H94N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-16463 InChI InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/p-6/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1 C53H94N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-16463 InChIKey XDJYMJULXQKGMM-RVYUQJQSSA-H Marvin 26.1 7 2026-09-18 +CPD-16464 SMILE C[C@@H](CCC\C(C)=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C27H41O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16464 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,18,20-21,23-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/b22-17+/t18-,20-,21-,23-,24-,26-,27+/m0/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16464 InChIKey MFOHAUARPKDVAD-NENDXMECSA-M Marvin 26.1 7 2026-09-18 +CPD-16465 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16465 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-16465 InChIKey DKELDRAQTZYGEK-IOUXELQFSA-I Marvin 26.1 7 2026-09-18 +CPD-16466 SMILE C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-16466 InChI InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-16466 InChIKey DNJVYWXIDISQRD-HWUKTEKMSA-N Marvin 26.1 7 2026-09-18 +CPD-16467 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-16467 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-16467 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16468 SMILE C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 C20H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-16468 InChI InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-16468 InChIKey JEKMKNDURXDJAD-HWUKTEKMSA-N Marvin 26.1 7 2026-09-18 +CPD-16470 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-18 +CPD-16470 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-18 +CPD-16470 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-18 +CPD-16471 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 +CPD-16471 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 +CPD-16471 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-18 +CPD-16472 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-16472 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-16472 InChIKey IEQCXFNWPAHHQR-YKLSGRGUSA-M Marvin 26.1 7 2026-09-18 +CPD-16473 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-16473 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-16473 InChIKey AXQLFFDZXPOFPO-FSGZUBPKSA-M Marvin 26.1 7 2026-09-18 +CPD-16475 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-16475 InChI InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-16475 InChIKey HBBOZFUQJDYASD-QGTNPELVSA-M Marvin 26.1 7 2026-09-18 +CPD-16477 SMILE CP(=O)(OCCCCc1ccc2c3cccc4cccc(c5cccc1c25)c34)Oc1ccc(cc1)[N+]([O-])=O C31H26NO5P 0 Marvin 26.1 7 2026-09-18 +CPD-16477 InChI InChI=1S/C31H26NO5P/c1-38(35,37-24-17-15-23(16-18-24)32(33)34)36-20-3-2-7-21-14-19-29-27-12-5-9-22-8-4-11-26(30(22)27)28-13-6-10-25(21)31(28)29/h4-6,8-19H,2-3,7,20H2,1H3 C31H26NO5P 0 Marvin 26.1 7 2026-09-18 +CPD-16477 InChIKey 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CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +CPD-16487 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 +CPD-16488 SMILE Oc1cnc2C([O-])=NC(=[NH2+])Nc2n1 C6H5N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-16488 InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C6H5N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-16488 InChIKey GLKCOBIIZKYKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16491 SMILE CN(C=O)C1=C(N)NC(=[NH2+])N=C1[O-] C6H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-16491 InChI InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) C6H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-16491 InChIKey CGWDNAFNQOBSCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16492 SMILE CCCCCCCCCCC(C)(C)C([O-])=[NH+]c1c(OC)cc(OC)cc1OC C23H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16492 InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25) C23H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16492 InChIKey WAFNZAURAWBNDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16493 SMILE CCCCCCCN(CCCCCSc1nc(c([nH]1)-c1ccccc1)-c1ccccc1)C([O-])=[NH+]c1ccc(F)cc1F C34H40F2N4OS 0 Marvin 26.1 7 2026-09-18 +CPD-16493 InChI InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39) C34H40F2N4OS 0 Marvin 26.1 7 2026-09-18 +CPD-16493 InChIKey TVXOXGBTADZYCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16494 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O C36H60N3O26 0 Marvin 26.1 7 2026-09-18 +CPD-16495 SMILE CN=C([O-])C([NH3+])CSC(C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)SCC([NH3+])C([O-])=NC C42H52N8O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-16495 InChI InChI=1S/C42H54N8O6S2/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7/h13-16,23-24,27-28,47,49H,9-12,17-18,43-44H2,1-8H3,(H,45,55)(H,46,56)(H,51,52)(H,53,54)/p-2/b29-13-,30-14-,31-13-,32-15-,33-16-,34-16-,35-14-,36-15- C42H52N8O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-16495 InChIKey DAWSJUFONOYCDF-HXHTVGELSA-L Marvin 26.1 7 2026-09-18 +CPD-16497 SMILE CCCCCCCCCCCCCC(=O)CC([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16497 InChI InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16497 InChIKey ASICPMTWQSESKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16499 SMILE O[Fe+3](O)(O)O[Fe+3]12O[Fe+3](O)(O1)O[Fe+3](O)(O)O[Fe+3]1(O)O[Fe+3](O[Fe+3](O)(O)O)(O1)O[Fe+3](O)(O)O2 Fe8H12O22 24 Marvin 26.1 7 2026-09-18 +CPD-16499 InChI InChI=1S/8Fe.12H2O.10O/h;;;;;;;;12*1H2;;;;;;;;;;/q2*+3;2*+4;2*+5;2*+6;;;;;;;;;;;;;;;;;;;;;;/p-12 Fe8H12O22 24 Marvin 26.1 7 2026-09-18 +CPD-16499 InChIKey UDXHCLCFZQQJJP-UHFFFAOYSA-B Marvin 26.1 7 2026-09-18 +CPD-165 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 +CPD-165 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 +CPD-165 InChIKey XUACNUJFOIKYPQ-BKQXGZDCSA-N Marvin 26.1 7 2026-09-18 +CPD-16500 SMILE O.O.[Fe+] FeH2O2 1 Marvin 26.1 7 2026-09-18 +CPD-16500 InChI InChI=1S/Fe.2H2O/h;2*1H2/q+1;; FeH2O2 1 Marvin 26.1 7 2026-09-18 +CPD-16500 InChIKey QMBVVIXNFWIPFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16501 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-16501 InChI InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-16501 InChIKey QTQNAYQDKCBJTC-VRPWFDPXSA-M Marvin 26.1 7 2026-09-18 +CPD-16502 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O C6H10O11PS -3 Marvin 26.1 7 2026-09-18 +CPD-16502 InChI InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1 C6H10O11PS -3 Marvin 26.1 7 2026-09-18 +CPD-16502 InChIKey IZVMCURFIBVEOJ-VRPWFDPXSA-K Marvin 26.1 7 2026-09-18 +CPD-16503 SMILE O[C@@H](CS([O-])(=O)=O)C=O C3H5O5S -1 Marvin 26.1 7 2026-09-18 +CPD-16503 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1/t3-/m1/s1 C3H5O5S -1 Marvin 26.1 7 2026-09-18 +CPD-16503 InChIKey GVEIZEMJOBQMCQ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-16506 SMILE CC[C@@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16506 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16506 InChIKey AGPKZVBTJJNPAG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 +CPD-16508 SMILE [NH3+][C@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16508 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16508 InChIKey LJCWONGJFPCTTL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-16509 SMILE C[C@@H]1CCC[NH2+]1 C5H12N 1 Marvin 26.1 7 2026-09-18 +CPD-16509 InChI InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1 C5H12N 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1 C35H34O17 0 Marvin 26.1 7 2026-09-18 +CPD-16536 InChIKey KMIJRKZNTFVLAI-YONICNLVSA-N Marvin 26.1 7 2026-09-18 +CPD-16537 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C41H44O22 0 Marvin 26.1 7 2026-09-18 +CPD-16537 InChI 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InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/p-2/b7-4+/t12-,13+/m1/s1 C15H12O9 -2 Marvin 26.1 7 2026-09-18 +CPD-16579 InChIKey AILCSCQIQZTQJR-GPEUJJIWSA-L Marvin 26.1 7 2026-09-18 +CPD-16581 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16581 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16581 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-18 +CPD-16582 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCS([O-])=O C24H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-18 +CPD-16582 InChI 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InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10+,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16606 InChIKey FUUMLYWEEZBCQR-JTRQKHRHSA-K Marvin 26.1 7 2026-09-18 +CPD-16607 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C63H104N2O10P2 -2 Marvin 26.1 7 2026-09-18 +CPD-16607 InChI 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InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16612 InChIKey HRWWBCRSPUEXDM-XTMWUNHTSA-N Marvin 26.1 7 2026-09-18 +CPD-16613 SMILE CC1(C)[C@H]2C[C@H](O)C3=C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C=C C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-16613 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-16613 InChIKey PXSLLXAAZWPICX-YMBUTIGBSA-N Marvin 26.1 7 2026-09-18 +CPD-16614 SMILE C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)C(=O)CC[C@@]21C)C=C C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-16614 InChI InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-16614 InChIKey IOCKHKBAJGJHFL-FCNFAXOHSA-N Marvin 26.1 7 2026-09-18 +CPD-16615 SMILE C[C@]1(CC[C@@H]2C(CC[C@@H]3C(C)(CO)[C@H](O)CC[C@@]23C)=C1)C=C C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16615 InChI InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20?/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16615 InChIKey OJSKJQFODPKTBT-QNSYIDHGSA-N Marvin 26.1 7 2026-09-18 +CPD-16616 SMILE CC1=C[C@@H]2CC[C@H]3C(C)(CO)C[C@H](O)C[C@]3(C)[C@@]22CC[C@@H]1C2 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16616 InChI InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3/t14-,15+,16+,17+,18?,19+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16616 InChIKey OXKYBEZXRLIPKC-LMMYPSSLSA-N Marvin 26.1 7 2026-09-18 +CPD-16617 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO C22H38N4O8S2 -4 Marvin 26.1 7 2026-09-18 +CPD-16617 InChI InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/p-4/t17-,18-/m0/s1 C22H38N4O8S2 -4 Marvin 26.1 7 2026-09-18 +CPD-16617 InChIKey DJWYOLJPSHDSAL-ROUUACIJSA-J Marvin 26.1 7 2026-09-18 +CPD-16618 SMILE O[C@H](CC([O-])=O)C=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16618 InChI InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16618 InChIKey QWHDXIUUXWGQME-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-16619 SMILE CO[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C7H13O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16619 InChI InChI=1S/C7H15O9P/c1-14-7-6(10)5(9)4(8)3(16-7)2-15-17(11,12)13/h3-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,4-,5+,6-,7+/m1/s1 C7H13O9P -2 Marvin 26.1 7 2026-09-18 +CPD-16619 InChIKey RXYNVAYAPLNZFK-ZFYZTMLRSA-L Marvin 26.1 7 2026-09-18 +CPD-16620 SMILE 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InChI=1S/C41H66O15/c1-35(17-43)12-23-37(3,13-24(35)46)25(47)14-40(6)39(5)10-7-21-36(2,22(39)11-27-41(23,40)56-27)9-8-26(38(21,4)18-44)54-34-32(28(48)19(45)16-52-34)55-33-31(51)30(50)29(49)20(15-42)53-33/h17,19-34,42,44-51H,7-16,18H2,1-6H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+/m0/s1 C41H66O15 0 Marvin 26.1 7 2026-09-18 +CPD-16625 InChIKey ZDHABOVHCKZVCM-QANQYWCOSA-N Marvin 26.1 7 2026-09-18 +CPD-16626 SMILE CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C[C@@]1(C)C=O C49H73NO16 0 Marvin 26.1 7 2026-09-18 +CPD-16626 InChI InChI=1S/C49H73NO16/c1-43(22-52)17-30-45(3,19-34(43)63-40(60)24-10-8-9-11-25(24)50-7)31(55)18-48(6)47(5)15-12-28-44(2,29(47)16-33-49(30,48)66-33)14-13-32(46(28,4)23-53)64-42-39(35(56)26(54)21-61-42)65-41-38(59)37(58)36(57)27(20-51)62-41/h8-11,22,26-39,41-42,50-51,53-59H,12-21,23H2,1-7H3/t26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,39+,41-,42-,43-,44-,45-,46-,47+,48-,49+/m0/s1 C49H73NO16 0 Marvin 26.1 7 2026-09-18 +CPD-16626 InChIKey SRFOOYAHGIGROO-QHUCUAONSA-N Marvin 26.1 7 2026-09-18 +CPD-16627 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-16627 InChI InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16+,17-,19-,20+/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-16627 InChIKey BNRZBCUNLMPNJG-DSJDWBEOSA-N Marvin 26.1 7 2026-09-18 +CPD-16628 SMILE CC(CO)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-16628 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+ C31H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-16628 InChIKey RYJLHGDNDDQPAO-LYBHJNIJSA-N Marvin 26.1 7 2026-09-18 +CPD-16630 SMILE [NH3+][C@H](CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16630 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16630 InChIKey JYPHNHPXFNEZBR-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +CPD-16631 SMILE [NH3+]C(CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16631 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16631 InChIKey JYPHNHPXFNEZBR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16632 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CN1c2cc(O)cc(O)c2Nc2c(O)cccc2C1=O C28H34N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16632 InChI InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+ C28H34N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16632 InChIKey SALVHVNECODMJP-GNUCVDFRSA-N Marvin 26.1 7 2026-09-18 +CPD-16633 SMILE Oc1cc(O)c2Nc3c(O)cccc3C([O-])=[NH+]c2c1 C13H10N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16633 InChI InChI=1S/C13H10N2O4/c16-6-4-8-12(10(18)5-6)15-11-7(13(19)14-8)2-1-3-9(11)17/h1-5,15-18H,(H,14,19) C13H10N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-16633 InChIKey HABWFCGGHALUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16634 SMILE [O-]C1=[NH+]c2ccccc2Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-16634 InChI InChI=1S/C13H10N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16) C13H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-16634 InChIKey KVVFXAAMMFTLGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16635 SMILE Oc1ccc2c(O)cccc2c1 C10H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-16635 InChI InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-16635 InChIKey FZZQNEVOYIYFPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16636 SMILE Oc1ccc2ccc(O)cc2c1 C10H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-16636 InChI InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-16636 InChIKey DFQICHCWIIJABH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16637 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C32H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-16637 InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C32H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-16637 InChIKey OYEXGNNKRQPUBW-FJYHMNRNSA-N Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +CPD-16639 InChIKey NIRLIWMQNRJEDG-RARRKIFNSA-N Marvin 26.1 7 2026-09-18 +CPD-16640 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC C29H30O15 0 Marvin 26.1 7 2026-09-18 +CPD-16640 InChI InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 C29H30O15 0 Marvin 26.1 7 2026-09-18 +CPD-16640 InChIKey HDQAHAYFRSTUFM-LMEYJBJCSA-N Marvin 26.1 7 2026-09-18 +CPD-16641 SMILE COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C28H28O15 0 Marvin 26.1 7 2026-09-18 +CPD-16641 InChI InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1 C28H28O15 0 Marvin 26.1 7 2026-09-18 +CPD-16641 InChIKey QIJXKOOPLDVFLW-DWENXZEQSA-N Marvin 26.1 7 2026-09-18 +CPD-16642 SMILE COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C22H18O11 0 Marvin 26.1 7 2026-09-18 +CPD-16642 InChI InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-18 +CPD-16642 InChIKey DFURSAVCHZIKSU-STZQEDGTSA-N Marvin 26.1 7 2026-09-18 +CPD-16643 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C C22H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-16643 InChI InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C22H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-16643 InChIKey IPQJRJBZGLDTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16644 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-16644 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-16644 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16647 SMILE CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC([O-])=O)cc2cc(O)cc(O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-16647 InChI InChI=1S/C20H18O9/c1-9(21)2-15(25)18-10(4-12(22)6-14(24)8-17(27)28)3-11-5-13(23)7-16(26)19(11)20(18)29/h3,5,7,23,26,29H,2,4,6,8H2,1H3,(H,27,28)/p-1 C20H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-16647 InChIKey KQWNMCHCVXVLRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16649 SMILE CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16649 InChI InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/p-1 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16649 InChIKey FDBMKUZJJZNEBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16650 SMILE CC(C)=CCc1cccc2nc3cccc(C([O-])=O)c3nc12 C18H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16650 InChI InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22)/p-1 C18H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16650 InChIKey WLQXISHGKXGNFV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16651 SMILE CN1C2=CC(=O)C=C(CC=C(C)C)C2=Nc2c1cccc2C([O-])=O C19H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16651 InChI InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)/p-1 C19H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16651 InChIKey CIWWONHFDUMHHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16652 SMILE OC[C@@H]1[NH+]=C([O-])[C@H](Cc2ccc(O)cc2)N=C1[O-] C12H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16652 InChI InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/p-1/t9-,10-/m0/s1 C12H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16652 InChIKey CHYMARRIVIIBNV-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-16653 SMILE CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16653 InChI InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16653 InChIKey DVPQPQUTSYCKEZ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-16654 SMILE CC(C)=CCOc1ccc(C[C@@H]2N=C([O-])[C@H](CO)[NH+]=C2[O-])cc1 C17H21N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16654 InChI InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)/p-1/t14-,15-/m0/s1 C17H21N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16654 InChIKey KRLKPTMEUFJHKD-GJZGRUSLSA-M Marvin 26.1 7 2026-09-18 +CPD-16655 SMILE C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C C20H26N2O8S2 0 Marvin 26.1 7 2026-09-18 +CPD-16655 InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C20H26N2O8S2 0 Marvin 26.1 7 2026-09-18 +CPD-16655 InChIKey KTAIGLOGMSQPCG-OQIMMBKLSA-N Marvin 26.1 7 2026-09-18 +CPD-16656 SMILE CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16656 InChI InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1 C20H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16656 InChIKey YLXGIQYXMIHMOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16657 SMILE CC(C)=CCC\C(C)=C\CC1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16657 InChI InChI=1S/C20H22O5/c1-11(2)5-4-6-12(3)7-8-14-18(23)17-15(20(25)19(14)24)9-13(21)10-16(17)22/h5,7,9-10,21-22,24H,4,6,8H2,1-3H3/p-1/b12-7+ C20H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16657 InChIKey FWXGFZYOLNDRLJ-KPKJPENVSA-M Marvin 26.1 7 2026-09-18 +CPD-16658 SMILE COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O C12H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-16658 InChI InChI=1S/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3 C12H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-16658 InChIKey MMVQTVRCJUHCSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16659 SMILE COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C C22H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-16659 InChI 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CC1(C)C2CC[C@@]34C[C@@H](CCC3[C@]2(C)[C@H](O)OC1=O)C(=C)[C@@H]4O C19H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-16735 InChI InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12?,13?,14+,16-,18-,19-/m1/s1 C19H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-16735 InChIKey QINXJSIKYUBGSE-WCGIQSCQSA-N Marvin 26.1 7 2026-09-18 +CPD-16736 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39N 0 Marvin 26.1 7 2026-09-18 +CPD-16736 InChI InChI=1S/C28H39N/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29-28-18-7-6-17-27(26)28/h6-7,11,13,15,17-19,21,29H,8-10,12,14,16,20H2,1-5H3/b23-13+,24-15+,25-19+ C28H39N 0 Marvin 26.1 7 2026-09-18 +CPD-16736 InChIKey NABXYEMKOPGTET-XKFYHEJLSA-N Marvin 26.1 7 2026-09-18 +CPD-16737 SMILE CC(C)=CCC[C@]1(C)O[C@H]1CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39NO 0 Marvin 26.1 7 2026-09-18 +CPD-16737 InChI InChI=1S/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-18 +CPD-16737 InChIKey QYURLADRFYOWFT-FAHBDJPOSA-N Marvin 26.1 7 2026-09-18 +CPD-16738 SMILE CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO 0 Marvin 26.1 7 2026-09-18 +CPD-16738 InChI InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-18 +CPD-16738 InChIKey XOLHQUYGSUGTQA-DFGZTGKASA-N Marvin 26.1 7 2026-09-18 +CPD-16740 SMILE CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16740 InChI InChI=1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16740 InChIKey MGMVWCQTEHKAMT-LGMOUBFGSA-N Marvin 26.1 7 2026-09-18 +CPD-16741 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16741 InChI InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16741 InChIKey WLAIEIMDXUAGPY-HSECPPETSA-N Marvin 26.1 7 2026-09-18 +CPD-16742 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16742 InChI 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26.1 7 2026-09-18 +CPD-16748 InChI InChI=1S/C28H32O13/c1-34-14-5-4-11(6-15(14)35-2)18-12-7-16-25(39-10-38-16)26(36-3)20(12)24(13-9-37-27(33)19(13)18)41-28-23(32)22(31)21(30)17(8-29)40-28/h4-7,13,17-19,21-24,28-32H,8-10H2,1-3H3/t13?,17-,18-,19?,21-,22+,23-,24+,28+/m1/s1 C28H32O13 0 Marvin 26.1 7 2026-09-18 +CPD-16748 InChIKey HRDFMECHEGTUKJ-IPAHHHFASA-N Marvin 26.1 7 2026-09-18 +CPD-16749 SMILE COc1ccc(cc1OC)[C@H]1C2C(COC2=O)[C@@H](O)c2c(OC)c3OCOc3cc12 C22H22O8 0 Marvin 26.1 7 2026-09-18 +CPD-16749 InChI InChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3/t12?,16-,17?,19-/m1/s1 C22H22O8 0 Marvin 26.1 7 2026-09-18 +CPD-16749 InChIKey OUBXNLHKULQZHY-XDNBZFNLSA-N Marvin 26.1 7 2026-09-18 +CPD-16751 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16751 InChI 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InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16?,21?,23-,24?,26-,27-,28-,29?,31?,32+/m1/s1 C32H32O13S 0 Marvin 26.1 7 2026-09-18 +CPD-16755 InChIKey NRUKOCRGYNPUPR-OMLXZSNTSA-N Marvin 26.1 7 2026-09-18 +CPD-16758 SMILE [O-]C(=O)[C@@H](CO[*])O[*] C3H3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16759 SMILE CNOC C2H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-16759 InChI InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3 C2H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-16759 InChIKey KRKPYFLIYNGWTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16760 SMILE CON(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-16760 InChI InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-16760 InChIKey XKJMBINCVNINCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16761 SMILE CC1(O)CCC[C@]2(C)C[C@@H](O)[C@H](CC12)C(=C)C([O-])=O C15H23O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16761 InChI InChI=1S/C15H24O4/c1-9(13(17)18)10-7-12-14(2,8-11(10)16)5-4-6-15(12,3)19/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/p-1/t10-,11-,12?,14-,15?/m1/s1 C15H23O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16761 InChIKey XSPAHZKHBNZAAH-RNGVLIEWSA-M Marvin 26.1 7 2026-09-18 +CPD-16762 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C([O-])=C(Oc3c2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O13 -1 Marvin 26.1 7 2026-09-18 +CPD-16762 InChI InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/p-1/t11-,13-,16+,18-,21-/m1/s1 C21H19O13 -1 Marvin 26.1 7 2026-09-18 +CPD-16762 InChIKey ATRBFJXIWFCIMW-ZGNDCXKCSA-M Marvin 26.1 7 2026-09-18 +CPD-16763 SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])c(O)c2O1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16763 InChI InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16763 InChIKey ASOIXDIITRKTOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16764 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)cc1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16764 InChI InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16764 InChIKey AZFYHRHUTXBGJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16765 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1OC)c1ccc(O)cc1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD-16765 InChI InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3/p-1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD-16765 InChIKey ZIIAJIWLQUVGHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16766 SMILE C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-16766 InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13+,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-16766 InChIKey KTEXNACQROZXEV-ZRPLFPEYSA-N Marvin 26.1 7 2026-09-18 +CPD-16767 SMILE C\C1=C\C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-16767 InChI InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11-,12-,13+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-16767 InChIKey BBXAUSVGMAQCDJ-ZYRNSQCUSA-N Marvin 26.1 7 2026-09-18 +CPD-16768 SMILE C[C@H]1OC(O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16768 InChI InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4-,5+,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16768 InChIKey OINCELAOJGBMQV-YIDFTEPTSA-O Marvin 26.1 7 2026-09-18 +CPD-16769 SMILE CC(=O)c1ccc(N)cc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-16769 InChI InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3 C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-16769 InChIKey GPRYKVSEZCQIHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16770 SMILE CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16770 InChI InChI=1S/C15H22O2/c1-6-15(5)8-7-12(11(4)14(16)17)9-13(15)10(2)3/h6,12-13H,1-2,4,7-9H2,3,5H3,(H,16,17)/p-1/t12-,13?,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16770 InChIKey VQBGYOCLKVDPDS-ILWWEHDPSA-M Marvin 26.1 7 2026-09-18 +CPD-16771 SMILE C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-16771 InChI InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-16771 InChIKey XQVSREKNQZKAKU-RZPRNJIHSA-N Marvin 26.1 7 2026-09-18 +CPD-16772 SMILE C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H]2CC1 C25H34N3O9S -3 Marvin 26.1 7 2026-09-18 +CPD-16772 InChI InChI=1S/C25H37N3O9S/c1-13-4-3-9-25(2)21(37-25)20-14(6-5-13)15(24(35)36-20)11-38-12-17(22(32)27-10-19(30)31)28-18(29)8-7-16(26)23(33)34/h4,14-17,20-21H,3,5-12,26H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)/p-3/b13-4-/t14-,15?,16-,17-,20-,21+,25+/m0/s1 C25H34N3O9S -3 Marvin 26.1 7 2026-09-18 +CPD-16772 InChIKey YKYHEDUXLYUAPM-IIUXFXDLSA-K Marvin 26.1 7 2026-09-18 +CPD-16773 SMILE C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H]([NH3+])C([O-])=O)[C@@H]2CC1 C18H27NO5S 0 Marvin 26.1 7 2026-09-18 +CPD-16773 InChI InChI=1S/C18H27NO5S/c1-10-4-3-7-18(2)15(24-18)14-11(6-5-10)12(17(22)23-14)8-25-9-13(19)16(20)21/h4,11-15H,3,5-9,19H2,1-2H3,(H,20,21)/b10-4+/t11-,12?,13-,14-,15+,18+/m0/s1 C18H27NO5S 0 Marvin 26.1 7 2026-09-18 +CPD-16773 InChIKey RHQCLRDGUKOCCB-ZVGGQZNJSA-N Marvin 26.1 7 2026-09-18 +CPD-16774 SMILE CC(=C)[C@@H]1CCC[C@@](C)(C=C)C(C1)C(C)=C C16H26 0 Marvin 26.1 7 2026-09-18 +CPD-16774 InChI InChI=1S/C16H26/c1-7-16(6)10-8-9-14(12(2)3)11-15(16)13(4)5/h7,14-15H,1-2,4,8-11H2,3,5-6H3/t14-,15?,16-/m1/s1 C16H26 0 Marvin 26.1 7 2026-09-18 +CPD-16774 InChIKey RCEIWFFWCBNVIO-YTPLPTRZSA-N Marvin 26.1 7 2026-09-18 +CPD-16775 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-16775 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-16775 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16776 SMILE COc1cc(ccc1O)C1=C([O-])C(=O)c2c(O)c(OC)c([O-])cc2O1 C17H12O8 -2 Marvin 26.1 7 2026-09-18 +CPD-16776 InChI InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3/p-2 C17H12O8 -2 Marvin 26.1 7 2026-09-18 +CPD-16776 InChIKey XWIDINOKCRFVHQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16777 SMILE COc1cc(ccc1O)C1=C([O-])C(=O)c2c(O)cc(O)c(OC)c2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-16777 InChI InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-16777 InChIKey IBXCKSUZOFKGSB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16781 SMILE COc1ccc-2c(CN(C)c3c-2ccc2cc4OCOc4cc32)c1OC C21H19NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16781 InChI InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 C21H19NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16781 InChIKey ALZAZMCIBRHMFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16782 SMILE COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC C21H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16782 InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 C21H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16782 InChIKey LLEJIEBFSOEYIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16783 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc5OCOc5cc34)Cc2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16783 InChI InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16783 InChIKey PQECCKIOFCWGRJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +CPD-16785 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H]1O C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 +CPD-16785 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)10(31)6(46-18)1-44-52(38,39)48-13-7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(12(13)33)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 +CPD-16785 InChIKey WPJZFTJKJVJXQK-INFSMZHSSA-J Marvin 26.1 7 2026-09-18 +CPD-16787 SMILE CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cccn1 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-16787 InChI InChI=1S/C15H16Cl3N3O2/c1-2-5-20(15(22)21-6-3-4-19-21)7-8-23-14-12(17)9-11(16)10-13(14)18/h3-4,6,9-10H,2,5,7-8H2,1H3 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-16787 InChIKey IVCITWHJIOQNBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16788 SMILE OC(CC(=O)C([O-])=O)CP(O)([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16788 InChI InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)/p-2 C5H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16788 InChIKey FHTJZANAUHFQCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16790 SMILE [NH3+][C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C5H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-16790 InChI InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/p-1/b2-1-/t4-/m0/s1 C5H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-16790 InChIKey TUMOUMLCWZEIRK-XDSMRRFISA-M Marvin 26.1 7 2026-09-18 +CPD-16791 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-16791 InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/p-1/b4-2-/t7-,8-/m0/s1 C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-16791 InChIKey BLNRPHBKOMCMBX-ABXVWLFBSA-M Marvin 26.1 7 2026-09-18 +CPD-16792 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16792 InChI InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/p-2/b6-4-/t10-,11-,12-/m0/s1 C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16792 InChIKey NPKRTHUUAUNSDZ-JKRRRGHXSA-L Marvin 26.1 7 2026-09-18 +CPD-16793 SMILE OP([O-])(=O)C\C=C/C(=O)C([O-])=O C5H5O6P -2 Marvin 26.1 7 2026-09-18 +CPD-16793 InChI InChI=1S/C5H7O6P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2H,3H2,(H,7,8)(H2,9,10,11)/p-2/b2-1- C5H5O6P -2 Marvin 26.1 7 2026-09-18 +CPD-16793 InChIKey VWRVDHFDQXZMSP-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +CPD-16794 SMILE [NH3+]C(CC(O)CP(O)([O-])=O)C([O-])=O C5H11NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-16794 InChI InChI=1S/C5H12NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h3-4,7H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-1 C5H11NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-16794 InChIKey LNSLSAKROUFKEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16795 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NC(CC(O)CP(O)([O-])=O)C([O-])=O C11H23N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-16795 InChI InChI=1S/C11H24N5O7P/c12-7(2-1-3-15-11(13)14)9(18)16-8(10(19)20)4-6(17)5-24(21,22)23/h6-8,17H,1-5,12H2,(H,16,18)(H,19,20)(H4,13,14,15)(H2,21,22,23)/p-1/t6?,7-,8?/m0/s1 C11H23N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-16795 InChIKey DHTSVOVYDYLGHK-WTIBDHCWSA-M Marvin 26.1 7 2026-09-18 +CPD-16796 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=NC(CC(O)CP(O)([O-])=O)C([O-])=O C16H31N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16796 InChI InChI=1S/C16H33N6O8P/c1-8(2)12(17)14(25)21-10(4-3-5-20-16(18)19)13(24)22-11(15(26)27)6-9(23)7-31(28,29)30/h8-12,23H,3-7,17H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20)(H2,28,29,30)/p-2/t9?,10-,11?,12-/m0/s1 C16H31N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16796 InChIKey NSKXPORKZHLCAF-ADPBJBESSA-L Marvin 26.1 7 2026-09-18 +CPD-16797 SMILE [NH3+]C(CCCP(O)([O-])=O)C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-16797 InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-16797 InChIKey VOROEQBFPPIACJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16799 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C(N[C@H]1C)[N-]C(=[NH2+])N=C2O C25H38N6O9 0 Marvin 26.1 7 2026-09-18 +CPD-16799 InChI InChI=1S/C25H37N6O9/c1-10(17-11(2)28-22-18(29-17)23(38)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(33)19(35)15(34)9-39-24-21(37)20(36)16(8-32)40-24/h3-6,10-11,14-17,19-21,24,27,29,32-37H,7-9H2,1-2H3,(H3-,26,28,30,31,38)/q-1/p+1/t10-,11+,14+,15-,16-,17+,19+,20-,21-,24+/m1/s1 C25H38N6O9 0 Marvin 26.1 7 2026-09-18 +CPD-16799 InChIKey FELOVYNDQQUQAD-LHISNHSLSA-O Marvin 26.1 7 2026-09-18 +CPD-168 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 +CPD-16801 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 +CPD-16801 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 +CPD-16801 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16802 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 +CPD-16802 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 +CPD-16802 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16803 SMILE [O-]C1=CC(=O)C(=O)N=C1[O-] C5HNO4 -2 Marvin 26.1 7 2026-09-18 +CPD-16803 InChI InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-2 C5HNO4 -2 Marvin 26.1 7 2026-09-18 +CPD-16803 InChIKey PMCYMVXRSAUBSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16804 SMILE NC(=O)C(=O)CC(=O)C([O-])=O C5H4NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-16804 InChI InChI=1S/C5H5NO5/c6-4(9)2(7)1-3(8)5(10)11/h1H2,(H2,6,9)(H,10,11)/p-1 C5H4NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-16804 InChIKey AMHVRWYZYIMUFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16805 SMILE C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O5 0 Marvin 26.1 7 2026-09-18 +CPD-16805 InChI InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O5 0 Marvin 26.1 7 2026-09-18 +CPD-16805 InChIKey JNMALBXXJSWZQY-BBBUMGABSA-N Marvin 26.1 7 2026-09-18 +CPD-16806 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-16806 InChI InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-16806 InChIKey IPJDTNIZLKTLEU-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD-16807 SMILE [O-]C1=CC(=O)C(Cl)=NC1=O C5HClNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16807 InChI InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,9H/p-1 C5HClNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16807 InChIKey UHSNLTHAMWTIQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16808 SMILE [NH3+]\C(=C/[C@H](O)[C@H](O)CO)C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16808 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16808 InChIKey BWCRWWBHRAOURT-VYOXQMNSSA-N Marvin 26.1 7 2026-09-18 +CPD-16809 SMILE ClC1=CC(=O)C(Cl)=NC1=O C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16809 InChI InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16809 InChIKey NJDNYRDNVPDTJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16810 SMILE OC[C@@H](O)[C@@H](O)CC(=[NH2+])C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16810 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16810 InChIKey LHJBIZHHMPOXFL-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 +CPD-16811 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NO C6H16N5O2 1 Marvin 26.1 7 2026-09-18 +CPD-16811 InChI InChI=1S/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H16N5O2 1 Marvin 26.1 7 2026-09-18 +CPD-16811 InChIKey IXHTVNGQTIZAFS-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +CPD-16812 SMILE CCC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16812 InChI InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b7-5-/t10?,11-,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16812 InChIKey XXASIZMFBGMRJL-VVBQBQNHSA-L Marvin 26.1 7 2026-09-18 +CPD-16813 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16813 InChI InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b6-4-/t11-,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 +CPD-16813 InChIKey CJJARRUKCLRYDP-DCRFLDTMSA-L Marvin 26.1 7 2026-09-18 +CPD-16814 SMILE CC=[NH2+] C2H6N 1 Marvin 26.1 7 2026-09-18 +CPD-16814 InChI InChI=1S/C2H5N/c1-2-3/h2-3H,1H3/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 +CPD-16814 InChIKey MPAYEWNVIPXRDP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16815 SMILE [NH3+]C=C C2H6N 1 Marvin 26.1 7 2026-09-18 +CPD-16815 InChI InChI=1S/C2H5N/c1-2-3/h2H,1,3H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 +CPD-16815 InChIKey UYMKPFRHYYNDTL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16816 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1O C10H5O6 -1 Marvin 26.1 7 2026-09-18 +CPD-16816 InChI InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,11,13-15H/p-1 C10H5O6 -1 Marvin 26.1 7 2026-09-18 +CPD-16816 InChIKey DBSNTEVHAJLWOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16817 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-16817 InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-16817 InChIKey BXFFHSIDQOFMLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16818 SMILE CCCc1oc(CCC([O-])=O)c(C([O-])=O)c1C C12H14O5 -2 Marvin 26.1 7 2026-09-18 +CPD-16818 InChI InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2 C12H14O5 -2 Marvin 26.1 7 2026-09-18 +CPD-16818 InChIKey WMCQWXZMVIETAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16819 SMILE Cc1ccc(OS([O-])(=O)=O)cc1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 +CPD-16819 InChI InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 +CPD-16819 InChIKey WGNAKZGUSRVWRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16821 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +CPD-16821 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 +CPD-16821 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16822 SMILE [O-]C(=O)CN=C([O-])CCc1ccccc1 C11H11NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-16822 InChI InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)/p-2 C11H11NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-16822 InChIKey YEIQSAXUPKPPBN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16823 SMILE [O-]C(=O)C[NH2+]CCC(=O)c1ccccc1 C11H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16823 InChI InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15) C11H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16823 InChIKey XHSURMJJKAFELI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16824 SMILE O\C(\C=C\c1ccccc1)=N/CC([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16824 InChI InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/p-1/b7-6+ C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-16824 InChIKey YAADMLWHGMUGQL-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 +CPD-16825 SMILE Oc1ccc2C[C@H](COc2c1)c1ccc(OS([O-])(=O)=O)cc1 C15H13O6S -1 Marvin 26.1 7 2026-09-18 +CPD-16825 InChI InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 C15H13O6S -1 Marvin 26.1 7 2026-09-18 +CPD-16825 InChIKey UXOJWGSGKUYMIA-GFCCVEGCSA-M Marvin 26.1 7 2026-09-18 +CPD-16826 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C)=C3C[C@@]2(C)CC1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-16826 InChI InChI=1S/C20H32O/c1-12(2)15-8-9-20(5)11-17-13(3)6-7-16(17)14(4)19(21)10-18(15)20/h12,14,16,19,21H,6-11H2,1-5H3/t14-,16+,19?,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-16826 InChIKey GEUWYELEGQKMOE-GQIMNJFNSA-N Marvin 26.1 7 2026-09-18 +CPD-16827 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16827 InChI InChI=1S/C20H32O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h12-13,16,19,21-22H,5-11H2,1-4H3/t13-,16+,19?,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-16827 InChIKey UREKQFMFIHKFME-HFEWRTIOSA-N Marvin 26.1 7 2026-09-18 +CPD-16828 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)\C3=C\[C@@]2(C)CC1 C20H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-16828 InChI 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InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-16854 InChIKey OYJZKJWFDYJVEF-OOOKLUETSA-J Marvin 26.1 7 2026-09-18 +CPD-16855 SMILE OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-16855 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-16855 InChIKey AQTKXCPRNZDOJU-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-18 +CPD-16856 SMILE C[C@H](CCC(C)=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-16856 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-16856 InChIKey CIBNJPPYSPYHDB-UEBIAWITSA-N Marvin 26.1 7 2026-09-18 +CPD-16857 SMILE CC(CCC(C)=C(C)C)C1CC[C@@]2(C)C3CC[C@@H]4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C C33H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-16857 InChI InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h23,25-28H,10-20H2,1-9H3/t23?,25?,26-,27?,28?,30?,31-,32?,33?/m0/s1 C33H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-16857 InChIKey QADDYABFNQGSOG-GOHNYNMRSA-N Marvin 26.1 7 2026-09-18 +CPD-16859 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-16859 InChI InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-16859 InChIKey IYSJCVOSCTVRGJ-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +CPD-16860 SMILE COC(C)(C)C(O)(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O3 0 Marvin 26.1 7 2026-09-18 +CPD-16860 InChI InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O3 0 Marvin 26.1 7 2026-09-18 +CPD-16860 InChIKey YCYFTLOJTFQQOD-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 +CPD-16861 SMILE 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InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O5 0 Marvin 26.1 7 2026-09-18 +CPD-16864 InChIKey PMHQKXGSEPQTLQ-MRPVJXBNSA-N Marvin 26.1 7 2026-09-18 +CPD-16865 SMILE CC(CC([O-])=O)c1ccc(cc1)S([O-])(=O)=O C10H10O5S -2 Marvin 26.1 7 2026-09-18 +CPD-16865 InChI InChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)/p-2 C10H10O5S -2 Marvin 26.1 7 2026-09-18 +CPD-16865 InChIKey MRXFSOHFNUZITK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-16866 SMILE CC(=O)c1ccc(cc1)S([O-])(=O)=O C8H7O4S -1 Marvin 26.1 7 2026-09-18 +CPD-16866 InChI InChI=1S/C8H8O4S/c1-6(9)7-2-4-8(5-3-7)13(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1 C8H7O4S -1 Marvin 26.1 7 2026-09-18 +CPD-16866 InChIKey ACPXHHDRVABPNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16867 SMILE 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CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N4O17P -4 Marvin 26.1 7 2026-09-18 +CPD-16881 InChI InChI=1S/C22H33N4O17P/c1-8(28)24-14-10(30)5-22(20(34)35,42-18(14)17(11(31)6-27)40-9(2)29)43-44(37,38)39-7-12-15(32)16(33)19(41-12)26-4-3-13(23)25-21(26)36/h3-4,10-12,14-19,27,30-33H,5-7H2,1-2H3,(H,24,28)(H,34,35)(H,37,38)(H2,23,25,36)/p-4/t10-,11+,12+,14+,15+,16+,17+,18+,19+,22+/m0/s1 C22H29N4O17P -4 Marvin 26.1 7 2026-09-18 +CPD-16881 InChIKey SXXZZRFINHAESH-BFFRMRRTSA-J Marvin 26.1 7 2026-09-18 +CPD-16883 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16883 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64+,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16883 InChIKey WZXSCLOEBAZOTJ-JSHNHENHSA-K Marvin 26.1 7 2026-09-18 +CPD-16884 SMILE NC(=[NH2+])NCCCCCCC[NH3+] C8H22N4 2 Marvin 26.1 7 2026-09-18 +CPD-16884 InChI InChI=1S/C8H20N4/c9-6-4-2-1-3-5-7-12-8(10)11/h1-7,9H2,(H4,10,11,12)/p+2 C8H22N4 2 Marvin 26.1 7 2026-09-18 +CPD-16884 InChIKey YAOAMZOGXBMLFQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-16885 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H15NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-16885 InChI InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/t3-,4-,5-,6-/m1/s1 C6H15NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-16885 InChIKey LBNVXZROMBUNNQ-KVTDHHQDSA-M Marvin 26.1 7 2026-09-18 +CPD-16886 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO C6H16NO5 1 Marvin 26.1 7 2026-09-18 +CPD-16886 InChI InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5-,6-/m1/s1 C6H16NO5 1 Marvin 26.1 7 2026-09-18 +CPD-16886 InChIKey FQORWEQXRQVPBZ-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 +CPD-16887 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)C=O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +CPD-16887 InChI InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h2-6,8,10-12H,1,7H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +CPD-16887 InChIKey KLXQAXYSOJNJRI-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 +CPD-16888 SMILE OC[C@H]1NC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16888 InChI InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16888 InChIKey BGMYHTUCJVZIRP-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 +CPD-16889 SMILE OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16889 InChI InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-16889 InChIKey BGMYHTUCJVZIRP-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 +CPD-16891 SMILE OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16891 InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-16891 InChIKey LXBIFEVIBLOUGU-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 +CPD-16892 SMILE [NH3+]CCCCO C4H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-16892 InChI InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-16892 InChIKey BLFRQYKZFKYQLO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16893 SMILE [NH3+]CCCCCCO C6H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-16893 InChI InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2/p+1 C6H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-16893 InChIKey SUTWPJHCRAITLU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-16894 SMILE CC(O)CCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16894 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2- C18H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16894 InChIKey UMIZOHMCQYCZRX-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 +CPD-16898 SMILE CC(C)(C=C)[C@]12C[C@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1[NH+]=C3[O-] C23H23N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-16898 InChI InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23+/m1/s1 C23H23N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-16898 InChIKey AVLMMDWEIUEKEK-VJEWXZQSSA-N Marvin 26.1 7 2026-09-18 +CPD-16899 SMILE OC1=[NH+][C@H](Cc2c[nH]c3ccccc23)C([O-])=[NH+]c2ccccc12 C18H16N3O2 1 Marvin 26.1 7 2026-09-18 +CPD-16899 InChI InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/p+1/t16-/m1/s1 C18H16N3O2 1 Marvin 26.1 7 2026-09-18 +CPD-16899 InChIKey AQDZAHJUWYRHGM-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +CPD-169 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +CPD-169 InChI InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +CPD-169 InChIKey VGKIRQHUZIZMIP-XNSRJBNMSA-N Marvin 26.1 7 2026-09-18 +CPD-16900 SMILE CC(=O)N1C2N3[C@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-16900 InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25+/m1/s1 C25H25N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-16900 InChIKey TXNJQKDZOVFCAQ-PCXNKIBISA-N Marvin 26.1 7 2026-09-18 +CPD-16902 SMILE CCCCCCCCCCCCCCCCCC C18H38 0 Marvin 26.1 7 2026-09-18 +CPD-16902 InChI InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 C18H38 0 Marvin 26.1 7 2026-09-18 +CPD-16902 InChIKey RZJRJXONCZWCBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16903 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)[C@H](O)C=C2C1 C19H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-16903 InChI InChI=1S/C19H30O4/c1-11-3-5-17-13(7-11)8-18(21)12(2)16(17)6-4-15-9-14(20)10-19(22)23-15/h8,11-12,14-18,20-21H,3-7,9-10H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-16903 InChIKey ZZSLFHQSKMMSCK-GBRHIFDWSA-N Marvin 26.1 7 2026-09-18 +CPD-16904 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-16904 InChI InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-16904 InChIKey BKZPCUPKVCPRQW-MHMDBQTNSA-N Marvin 26.1 7 2026-09-18 +CPD-16905 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16905 InChI InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16905 InChIKey RPDSFBJYUHLDNI-MHMDBQTNSA-M Marvin 26.1 7 2026-09-18 +CPD-16906 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16906 InChI InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16906 InChIKey MRKCPMGQBNMKTA-GBRHIFDWSA-M Marvin 26.1 7 2026-09-18 +CPD-16907 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O C19H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16907 InChI InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16907 InChIKey NYKUCCPVLWRDEZ-VCWNUMGPSA-M Marvin 26.1 7 2026-09-18 +CPD-16908 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16908 InChI InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-16908 InChIKey FJQFRDAWQRBFCG-IRUSZSJRSA-M Marvin 26.1 7 2026-09-18 +CPD-16909 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16909 InChI InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16909 InChIKey DTRUULZFBQUZPD-OAKYPOHLSA-M Marvin 26.1 7 2026-09-18 +CPD-16911 SMILE Cc1cccc2c(C([O-])=O)c(O)ccc12 C12H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16911 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16911 InChIKey KKMAZNUSFFWQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16912 SMILE C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O C35H34NO12 1 Marvin 26.1 7 2026-09-18 +CPD-16912 InChI InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/p+1/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 C35H34NO12 1 Marvin 26.1 7 2026-09-18 +CPD-16912 InChIKey QZGIWPZCWHMVQL-UIYAJPBUSA-O Marvin 26.1 7 2026-09-18 +CPD-16923 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)S[*] C19H31O3S 0 Marvin 26.1 7 2026-09-18 +CPD-16924 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C24H37O6 -1 Marvin 26.1 7 2026-09-18 +CPD-16924 InChI InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 C24H37O6 -1 Marvin 26.1 7 2026-09-18 +CPD-16924 InChIKey QLJODMDSTUBWDW-BXMDZJJMSA-M Marvin 26.1 7 2026-09-18 +CPD-16925 SMILE [NH3+]CCCCN(CCC[NH3+])CCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 +CPD-16925 InChI InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 +CPD-16925 InChIKey CAARYRKDWMNHCB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD-16927 SMILE CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C=C)C=C3CC[C@@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-16927 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-16927 InChIKey XDSYKASBVOZOAG-RAUXBKROSA-N Marvin 26.1 7 2026-09-18 +CPD-16928 SMILE CC(C)=C1CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-16928 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12+,19-11- C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-16928 InChIKey SHVZFTWRFOQOFU-ZEXQNBDISA-N Marvin 26.1 7 2026-09-18 +CPD-16929 SMILE C\C1=C\CC\C(C)=C\C[C@@H](CC\C(C)=C/CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-16929 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8-,17-12+,18-11-/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-16929 InChIKey ZJWQYSDAWSDJRA-XECYNXTNSA-N Marvin 26.1 7 2026-09-18 +CPD-16930 SMILE CC(=C)[C@@H]1CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-16930 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8-,18-12+,19-11-/t20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-16930 InChIKey VWSPQDDPRITBAM-AYNYGZKMSA-N Marvin 26.1 7 2026-09-18 +CPD-16931 SMILE C\C1=C/CC\C(C)=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-16931 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-16931 InChIKey BAHYVRQOLFYWAA-CRVSJLGISA-N Marvin 26.1 7 2026-09-18 +CPD-16932 SMILE CC(\C=C\CC\C=C\C=C\C=C\C=C\C(\O)=[NH+]\C1=C([O-])CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCC[NH3+] C70H109N2O20 1 Marvin 26.1 7 2026-09-18 +CPD-16932 InChI InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/p+1/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+ C70H109N2O20 1 Marvin 26.1 7 2026-09-18 +CPD-16932 InChIKey NLVFTSADLUSKGV-LCNMIWJKSA-O Marvin 26.1 7 2026-09-18 +CPD-16933 SMILE OC[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-16933 InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-16933 InChIKey AVVWPBAENSWJCB-RXRWUWDJSA-N Marvin 26.1 7 2026-09-18 +CPD-16934 SMILE OC[C@@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-16934 InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-16934 InChIKey AVVWPBAENSWJCB-AIECOIEWSA-N Marvin 26.1 7 2026-09-18 +CPD-16935 SMILE [NH3+]C1=C([O-])CCC1=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16935 InChI InChI=1S/C5H7NO2/c6-5-3(7)1-2-4(5)8/h7H,1-2,6H2 C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16935 InChIKey BNEMVGOLRDWNEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16936 SMILE [NH3+][C-]1C(=O)CCC1=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16936 InChI InChI=1S/C5H7NO2/c6-5-3(7)1-2-4(5)8/h1-2H2,6H3 C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-16936 InChIKey IRVJZZYKHCIUSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16937 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C[NH3+] C26H39N8O18P3S -4 Marvin 26.1 7 2026-09-18 +CPD-16937 InChI InChI=1S/C26H43N8O18P3S/c1-26(2,21(39)24(40)30-6-5-16(36)29-7-8-56-17(37)4-3-14(35)9-27)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-13,15,19-21,25,38-39H,3-11,27H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H39N8O18P3S -4 Marvin 26.1 7 2026-09-18 +CPD-16937 InChIKey USHTXQXRLUTZHZ-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 +CPD-16938 SMILE [O-]C1=NCC(=O)CC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16938 InChI InChI=1S/C5H7NO2/c7-4-1-2-5(8)6-3-4/h1-3H2,(H,6,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-16938 InChIKey ICZVBOAABXHPSZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16939 SMILE C\C=C\C=C\C=C\C([O-])=O C8H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16939 InChI InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/p-1/b3-2+,5-4+,7-6+ C8H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16939 InChIKey IAAPVNQZSBLWKH-ICDJNDDTSA-M Marvin 26.1 7 2026-09-18 +CPD-16941 SMILE C\C=C\C=C\C=C\C(\O)=[NH+]\C1=C([O-])CCC1=O C13H15NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16941 InChI InChI=1S/C13H15NO3/c1-2-3-4-5-6-7-12(17)14-13-10(15)8-9-11(13)16/h2-7,15H,8-9H2,1H3,(H,14,17)/b3-2+,5-4+,7-6+ C13H15NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16941 InChIKey BWPSBDLRBZYTLS-ICDJNDDTSA-N Marvin 26.1 7 2026-09-18 +CPD-16942 SMILE CC(=O)CCC([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16942 InChI InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-16942 InChIKey JOOXCMJARBKPKM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-16943 SMILE CC[C@H](C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16943 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16943 InChIKey WLAMNBDJUVNPJU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-16944 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 C23H34O6 0 Marvin 26.1 7 2026-09-18 +CPD-16944 InChI InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16-,17+,18?,19-,20-,22-/m0/s1 C23H34O6 0 Marvin 26.1 7 2026-09-18 +CPD-16944 InChIKey OQARDMYXSOFTLN-FBXFSUNKSA-N Marvin 26.1 7 2026-09-18 +CPD-16945 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16945 InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16945 InChIKey TUZYXOIXSAXUGO-PZSHMICQSA-M Marvin 26.1 7 2026-09-18 +CPD-16946 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O6 0 Marvin 26.1 7 2026-09-18 +CPD-16946 InChI InChI=1S/C24H36O6/c1-5-24(3,4)23(28)30-20-12-16(25)10-15-7-6-14(2)19(22(15)20)9-8-18-11-17(26)13-21(27)29-18/h6-7,10,14,16-20,22,25-26H,5,8-9,11-13H2,1-4H3/t14-,16-,17+,18+,19-,20-,22-/m0/s1 C24H36O6 0 Marvin 26.1 7 2026-09-18 +CPD-16946 InChIKey URCZXARNJBJYET-AEEZTXMNSA-N Marvin 26.1 7 2026-09-18 +CPD-16947 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C24H37O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16947 InChI InChI=1S/C24H38O7/c1-5-24(3,4)23(30)31-20-12-17(26)10-15-7-6-14(2)19(22(15)20)9-8-16(25)11-18(27)13-21(28)29/h6-7,10,14,16-20,22,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29)/p-1/t14-,16+,17-,18+,19-,20-,22-/m0/s1 C24H37O7 -1 Marvin 26.1 7 2026-09-18 +CPD-16947 InChIKey BKJBFYASJVBBPO-OHVHAHAYSA-M Marvin 26.1 7 2026-09-18 +CPD-16950 SMILE COC(=O)CCS C4H8O2S 0 Marvin 26.1 7 2026-09-18 +CPD-16950 InChI InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3 C4H8O2S 0 Marvin 26.1 7 2026-09-18 +CPD-16950 InChIKey LDTLDBDUBGAEDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-16953 SMILE C[C@@H](O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C9H13N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-16953 InChI InChI=1S/C9H13N5O2/c1-3-5(4(2)15)12-6-7(11-3)13-9(10)14-8(6)16/h3-4,15H,1-2H3,(H4,10,11,13,14,16)/t3-,4+/m0/s1 C9H13N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-16953 InChIKey GHRBCDHNYSUFRN-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 +CPD-16954 SMILE C[C@@H](OP([O-])(=O)OP([O-])([O-])=O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C9H12N5O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16954 InChI InChI=1S/C9H15N5O8P2/c1-3-5(4(2)21-24(19,20)22-23(16,17)18)12-6-7(11-3)13-9(10)14-8(6)15/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)(H4,10,11,13,14,15)/p-3/t3-,4+/m0/s1 C9H12N5O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-16954 InChIKey PJDXUYNCNWFPCZ-IUYQGCFVSA-K Marvin 26.1 7 2026-09-18 +CPD-16955 SMILE C[C@@H](Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H25N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16955 InChI InChI=1S/C20H27N6O8P/c1-8(13-9(2)23-18-14(24-13)19(29)26-20(21)25-18)22-11-5-3-10(4-6-11)17-16(28)15(27)12(34-17)7-33-35(30,31)32/h3-6,8-9,12,15-17,22,27-28H,7H2,1-2H3,(H2,30,31,32)(H4,21,23,25,26,29)/p-2/t8-,9+,12-,15-,16-,17+/m1/s1 C20H25N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16955 InChIKey GZLAEKVQDKNSMK-XSFFFJKMSA-L Marvin 26.1 7 2026-09-18 +CPD-16956 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16956 InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16956 InChIKey SVYIMXYKHRBHSG-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 +CPD-16957 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)Cc1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H23N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16957 InChI InChI=1S/C18H25N6O8P/c19-18-23-16-14(17(28)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(25)15(27)13(26)8-32-33(29,30)31/h1-4,12-13,15,20,25-27H,5-8H2,(H2,29,30,31)(H4,19,21,23,24,28)/p-2/t12-,13+,15-/m0/s1 C18H23N6O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16957 InChIKey RZZIVEISRQZAJN-GUTXKFCHSA-L Marvin 26.1 7 2026-09-18 +CPD-16958 SMILE O[C@H](CO[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)Cc1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C23H31N6O12P -2 Marvin 26.1 7 2026-09-18 +CPD-16958 InChI InChI=1S/C23H33N6O12P/c24-23-28-20-16(21(35)29-23)27-12(7-26-20)6-25-11-3-1-10(2-4-11)5-13(30)17(32)14(31)8-39-22-19(34)18(33)15(41-22)9-40-42(36,37)38/h1-4,13-15,17-19,22,25,30-34H,5-9H2,(H2,36,37,38)(H4,24,26,28,29,35)/p-2/t13-,14+,15+,17-,18+,19+,22-/m0/s1 C23H31N6O12P -2 Marvin 26.1 7 2026-09-18 +CPD-16958 InChIKey OFCCAICXJLPDDB-YIRCSUOXSA-L Marvin 26.1 7 2026-09-18 +CPD-16960 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1C(C)NC2=C(C([O-])=NC(=[NH2+])N2)[N+]1=C C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 +CPD-16960 InChI InChI=1S/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,3,8-12H2,1-2H3,(H6-,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14?,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 +CPD-16960 InChIKey LPIWYGCHPICAME-DQEUQOBYSA-L Marvin 26.1 7 2026-09-18 +CPD-16961 SMILE CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3 C27H31NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16961 InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 C27H31NO3 0 Marvin 26.1 7 2026-09-18 +CPD-16961 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N Marvin 26.1 7 2026-09-18 +CPD-16962 SMILE CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16962 InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16962 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N Marvin 26.1 7 2026-09-18 +CPD-16963 SMILE CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16963 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16963 InChIKey YVDJBQQJIDPRKP-SLUQHKSNSA-N Marvin 26.1 7 2026-09-18 +CPD-16964 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16964 InChI InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 +CPD-16964 InChIKey PXLPZQRJCCAXJV-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +CPD-16965 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(N[C@@H](CC([O-])=O)C([O-])=O)cc1 C15H16NO11P -4 Marvin 26.1 7 2026-09-18 +CPD-16965 InChI InChI=1S/C15H20NO11P/c17-11(18)5-9(15(21)22)16-8-3-1-7(2-4-8)14-13(20)12(19)10(27-14)6-26-28(23,24)25/h1-4,9-10,12-14,16,19-20H,5-6H2,(H,17,18)(H,21,22)(H2,23,24,25)/p-4/t9-,10+,12+,13+,14-/m0/s1 C15H16NO11P -4 Marvin 26.1 7 2026-09-18 +CPD-16965 InChIKey IIRISSIMTRYIBP-HNTFPEDGSA-J Marvin 26.1 7 2026-09-18 +CPD-16966 SMILE CC(C)(C=C)c1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c2c1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16966 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-16966 InChIKey ONMXSHAELZXSPO-SDPXOEJRSA-N Marvin 26.1 7 2026-09-18 +CPD-16967 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1CNc2ccccc12 C23H33N 0 Marvin 26.1 7 2026-09-18 +CPD-16967 InChI InChI=1S/C23H33N/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-21-17-24-23-14-6-5-13-22(21)23/h5-6,9,11,13-15,21,24H,7-8,10,12,16-17H2,1-4H3/b19-11+,20-15+ C23H33N 0 Marvin 26.1 7 2026-09-18 +CPD-16967 InChIKey ZZFPPZXXZGMWBZ-NKFKFSAASA-N Marvin 26.1 7 2026-09-18 +CPD-16968 SMILE C[C@@H]1N=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N2C(=O)c3ccccc3N=C12 C21H17N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16968 InChI InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/p-1/t12-,18+/m0/s1 C21H17N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-16968 InChIKey SUVZUTHVKIBYOH-KPZWWZAWSA-M Marvin 26.1 7 2026-09-18 +CPD-16969 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)C(O)Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C21H19N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16969 InChI InChI=1S/C21H20N4O4/c1-11-17-23-14-8-4-2-6-12(14)19(27)25(17)16(18(26)22-11)10-21(29)13-7-3-5-9-15(13)24-20(21)28/h2-9,11,16,20,24,28-29H,10H2,1H3,(H,22,26)/p-1/t11-,16+,20?,21-/m0/s1 C21H19N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16969 InChIKey WNVGXEJNTOQSAG-LQOZCNPYSA-M Marvin 26.1 7 2026-09-18 +CPD-16970 SMILE C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@H]1N2C(=O)c3ccccc3N=C2[C@H](C)N=C1[O-] C24H22N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16970 InChI InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/p-1/t12-,13-,18+,23-,24-/m0/s1 C24H22N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16970 InChIKey DQQCCKFZJNINST-VCPZKGNQSA-M Marvin 26.1 7 2026-09-18 +CPD-16971 SMILE C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2N3C(=O)c4ccccc4N=C3[C@](C)(O1)N=C2[O-] C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16971 InChI InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/p-1/t12-,17+,22-,23-,24-/m0/s1 C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16971 InChIKey POEYRUBMWIOMTB-LTQSKDJASA-M Marvin 26.1 7 2026-09-18 +CPD-16972 SMILE C[C@@H]1N2[C@H]3N(C1=O)c1ccccc1[C@@]3(O)C[C@H]1N3C(=O)c4ccccc4N=C3[C@@]2(C)N=C1[O-] C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16972 InChI InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/p-1/t12-,17+,22+,23-,24-/m0/s1 C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-16972 InChIKey YYLAARMDRFESOL-CVAYNVNESA-M Marvin 26.1 7 2026-09-18 +CPD-16973 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C25H42O 0 Marvin 26.1 7 2026-09-18 +CPD-16973 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19+ C25H42O 0 Marvin 26.1 7 2026-09-18 +CPD-16973 InChIKey YHTCXUSSQJMLQD-GIXZANJISA-N Marvin 26.1 7 2026-09-18 +CPD-16974 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-18 +CPD-16974 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19- C25H42O 0 Marvin 26.1 7 2026-09-18 +CPD-16974 InChIKey YHTCXUSSQJMLQD-FBKZNXDGSA-N Marvin 26.1 7 2026-09-18 +CPD-16975 SMILE C\C(CC[C@@H]1C(C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C\CO C25H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-16975 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12-/t19?,20?,21-,23-,24+,25?/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-16975 InChIKey PDRNQNQJDMLWPU-BBOBWQFGSA-N Marvin 26.1 7 2026-09-18 +CPD-16976 SMILE CC1=CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4[C@@H](O)C[C@@]23C)[C@@H]1CO C25H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-16976 InChI InChI=1S/C25H42O2/c1-16-8-9-19-23(4,17(16)15-26)13-10-20-24(5)12-7-11-22(2,3)21(24)18(27)14-25(19,20)6/h8,17-21,26-27H,7,9-15H2,1-6H3/t17-,18+,19?,20?,21?,23-,24-,25+/m1/s1 C25H42O2 0 Marvin 26.1 7 2026-09-18 +CPD-16976 InChIKey PYBHYBGVRYAEGF-WKULGTSYSA-N Marvin 26.1 7 2026-09-18 +CPD-16977 SMILE C\C(CC[C@@H]1C(C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C/CO C25H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-16977 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12+/t19?,20?,21-,23-,24+,25?/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-16977 InChIKey PDRNQNQJDMLWPU-DRHZDCPJSA-N Marvin 26.1 7 2026-09-18 +CPD-16978 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3CCC(=C)[C@H](CO)[C@@]3(C)CCC21 C25H42O 0 Marvin 26.1 7 2026-09-18 +CPD-16978 InChI InChI=1S/C25H42O/c1-17-8-9-20-23(4,18(17)16-26)14-11-21-24(5)13-7-12-22(2,3)19(24)10-15-25(20,21)6/h18-21,26H,1,7-16H2,2-6H3/t18-,19?,20+,21?,23+,24-,25-/m0/s1 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26.1 7 2026-09-18 +CPD-17005 SMILE C[N+](C)(C)C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=N C13H23N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17005 InChI InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/t9-,10?/m0/s1 C13H23N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17005 InChIKey FOOBQHKMWYGHCE-RGURZIINSA-N Marvin 26.1 7 2026-09-18 +CPD-17006 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-17006 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-17006 InChIKey PPQRONHOSHZGFQ-VPENINKCSA-L Marvin 26.1 7 2026-09-18 +CPD-17007 SMILE CCCCCc1cc[nH]c1C C10H17N 0 Marvin 26.1 7 2026-09-18 +CPD-17007 InChI InChI=1S/C10H17N/c1-3-4-5-6-10-7-8-11-9(10)2/h7-8,11H,3-6H2,1-2H3 C10H17N 0 Marvin 26.1 7 2026-09-18 +CPD-17007 InChIKey PEWCJTLDYTZPGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17008 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C9H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17011 InChIKey RGTPSNSYCJTFLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17012 SMILE Oc1cc([nH]c1C=O)-c1ccc[nH]1 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17012 InChI InChI=1S/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17012 InChIKey XIVRMAVPWKOXMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17013 SMILE COc1cc([nH]c1C=O)-c1ccc[nH]1 C10H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17013 InChI InChI=1S/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3 C10H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17013 InChIKey MQCYELLGZFKAFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17014 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17014 InChI InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h4-9,11-15H,1-2H2,(H2,16,17,18)/p-2/t4-,5-,6-,7+,8-/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17014 InChIKey HBVGYHUWOQIXHJ-UIAUGNHASA-L Marvin 26.1 7 2026-09-18 +CPD-17015 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17015 InChI InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h1,3-8,10-15H,2H2,(H2,16,17,18)/p-2/t3-,4+,5+,6+,7-,8+/m0/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17015 InChIKey GFOXCVINSMGWST-RIVGTQPSSA-L Marvin 26.1 7 2026-09-18 +CPD-17016 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17016 InChI InChI=1S/C8H17O11P/c9-2(1-18-20(15,16)17)3(10)7-5(12)4(11)6(13)8(14)19-7/h2-14H,1H2,(H2,15,16,17)/p-2/t2-,3-,4+,5+,6-,7?,8+/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17016 InChIKey QXEOPFWGTBQGMN-JIJFMMSKSA-L Marvin 26.1 7 2026-09-18 +CPD-17017 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C8H14O14P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17017 InChI InChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/p-4/t2-,3-,4+,5+,6-,7?,8-/m1/s1 C8H14O14P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17017 InChIKey WOBAQQGZCMXPPG-DYFRRQRXSA-J Marvin 26.1 7 2026-09-18 +CPD-17018 SMILE OC[C@@H](O)[C@@H](O)C1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17018 InChI InChI=1S/C8H17O11P/c9-1-2(10)3(11)7-5(13)4(12)6(14)8(18-7)19-20(15,16)17/h2-14H,1H2,(H2,15,16,17)/p-2/t2-,3-,4+,5+,6-,7?,8-/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 +CPD-17018 InChIKey LQHWLLHAURDBAQ-DYFRRQRXSA-L Marvin 26.1 7 2026-09-18 +CPD-17019 SMILE OC[C@@H](O)[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C18H26N5O18P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17019 InChI InChI=1S/C18H28N5O18P2/c19-18-21-14-6(15(32)22-18)20-3-23(14)16-11(30)8(27)5(38-16)2-37-42(33,34)41-43(35,36)40-17-12(31)9(28)10(29)13(39-17)7(26)4(25)1-24/h3-5,7-13,16-17,24-31H,1-2H2,(H4-,19,21,22,32,33,34,35,36)/q-1/p-2/t4-,5-,7-,8-,9+,10+,11-,12-,13-,16-,17-/m1/s1 C18H26N5O18P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17019 InChIKey UPCASWHWWKXGGK-VBMSAQGGSA-L Marvin 26.1 7 2026-09-18 +CPD-17021 SMILE OC1=N[C@@H](Cc2c[nH]c3ccccc23)C2=Nc3ccccc3C(=O)N2c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-17021 InChI InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)/t21-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-17021 InChIKey BUTFEAMXSRJHIM-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 +CPD-17022 SMILE [O-]C1=[NH+]c2ccccc2C2=Nc3ccccc3C(=O)N2[C@H]1Cc1c[nH]c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-17022 InChI InChI=1S/C25H18N4O2/c30-24-22(13-15-14-26-19-10-4-1-7-16(15)19)29-23(17-8-2-5-11-20(17)28-24)27-21-12-6-3-9-18(21)25(29)31/h1-12,14,22,26H,13H2,(H,28,30)/t22-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-17022 InChIKey TTYFXJZDLYVOTG-QFIPXVFZSA-N Marvin 26.1 7 2026-09-18 +CPD-17023 SMILE O[C@]12C[C@@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1N1C3=Nc2ccccc2C1=O C25H18N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-17023 InChI InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24?,25-/m0/s1 C25H18N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-17023 InChIKey HYHLSEUXMRFVND-WXRCJJMSSA-N Marvin 26.1 7 2026-09-18 +CPD-17024 SMILE Oc1cccc(O)c1C(=O)c1cc(Cl)c(Cl)[nH]1 C11H7Cl2NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17024 InChI InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H C11H7Cl2NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17024 InChIKey JPGWTZORMBTNMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17025 SMILE CCCCCCCCCCCc1ccc(\C=C2/N=C(C=C2OC)c2ccc[nH]2)[nH]1 C25H35N3O 0 Marvin 26.1 7 2026-09-18 +CPD-17025 InChI InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18- C25H35N3O 0 Marvin 26.1 7 2026-09-18 +CPD-17025 InChIKey HIYSWASSDOXZLC-MOHJPFBDSA-N Marvin 26.1 7 2026-09-18 +CPD-17026 SMILE CCCCCCCCCCCc1ccc[nH]1 C15H27N 0 Marvin 26.1 7 2026-09-18 +CPD-17026 InChI InChI=1S/C15H27N/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h11,13-14,16H,2-10,12H2,1H3 C15H27N 0 Marvin 26.1 7 2026-09-18 +CPD-17026 InChIKey LIZHBNXWXKXCEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17028 SMILE Cn1c[nH+]c([S-])c1C[C@H]([NH3+])C([O-])=O C7H11N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-17028 InChI InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1 C7H11N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-17028 InChIKey XWKKYVJREGXHFO-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-17029 SMILE [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 +CPD-17029 InChI InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1 C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 +CPD-17029 InChIKey CHVJBWUZNCGHCS-VCNVLXLASA-N Marvin 26.1 7 2026-09-18 +CPD-17041 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([Se-])[nH]1)C([O-])=O C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 +CPD-17041 InChI InChI=1S/C9H15N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 +CPD-17041 InChIKey MTIQLELFQVCRSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-17042 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)[Se](=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5Se 0 Marvin 26.1 7 2026-09-18 +CPD-17042 InChI InChI=1S/C12H20N4O5Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5Se 0 Marvin 26.1 7 2026-09-18 +CPD-17042 InChIKey MOIMZSCPBVAWBK-PTZMPWRZSA-N Marvin 26.1 7 2026-09-18 +CPD-17043 SMILE OC[C@@H]1[NH+]=C([O-])[C@H](Cc2ccccc2)N=C1[O-] C12H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17043 InChI InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/p-1/t9-,10-/m0/s1 C12H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17043 InChIKey WIJKWEYCUNYTGY-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-17044 SMILE C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 +CPD-17044 InChI InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1 C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 +CPD-17044 InChIKey WUKYFFAYSLDGLI-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +CPD-17045 SMILE OC[C@]1(O)[NH+]=C([O-])[C@](O)(Cc2ccccc2)N=C1[O-] C12H13N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17045 InChI InChI=1S/C12H14N2O5/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/p-1/t11-,12-/m1/s1 C12H13N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17045 InChIKey PXYPZMRMTKVYSM-VXGBXAGGSA-M Marvin 26.1 7 2026-09-18 +CPD-17046 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[NH+]=C1[O-])C([O-])=NCC([O-])=O)C([O-])=O C32H37N8O15S2 -7 Marvin 26.1 7 2026-09-18 +CPD-17046 InChI InChI=1S/C32H44N8O15S2/c33-17(27(50)51)6-8-21(42)37-19(25(48)35-11-23(44)45)13-56-31(10-16-4-2-1-3-5-16)29(54)40-32(15-41,30(55)39-31)57-14-20(26(49)36-12-24(46)47)38-22(43)9-7-18(34)28(52)53/h1-5,17-20,41H,6-15,33-34H2,(H,35,48)(H,36,49)(H,37,42)(H,38,43)(H,39,55)(H,40,54)(H,44,45)(H,46,47)(H,50,51)(H,52,53)/p-7/t17-,18-,19-,20-,31+,32+/m0/s1 C32H37N8O15S2 -7 Marvin 26.1 7 2026-09-18 +CPD-17046 InChIKey YJISLDWVIYDIOE-WGTGPSAHSA-G Marvin 26.1 7 2026-09-18 +CPD-17047 SMILE [NH3+][C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[NH+]=C1[O-])C([O-])=NCC([O-])=O C22H27N6O9S2 -3 Marvin 26.1 7 2026-09-18 +CPD-17047 InChI InChI=1S/C22H30N6O9S2/c23-13(17(34)25-7-15(30)31)9-38-21(6-12-4-2-1-3-5-12)19(36)28-22(11-29,20(37)27-21)39-10-14(24)18(35)26-8-16(32)33/h1-5,13-14,29H,6-11,23-24H2,(H,25,34)(H,26,35)(H,27,37)(H,28,36)(H,30,31)(H,32,33)/p-3/t13-,14-,21+,22+/m0/s1 C22H27N6O9S2 -3 Marvin 26.1 7 2026-09-18 +CPD-17047 InChIKey CHBULTTUDAIWDP-HCIHMXRSSA-K Marvin 26.1 7 2026-09-18 +CPD-17048 SMILE [NH3+][C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H]([NH3+])C([O-])=O)[NH+]=C1[O-])C([O-])=O C18H23N4O7S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17048 InChI InChI=1S/C18H24N4O7S2/c19-11(13(24)25)7-30-17(6-10-4-2-1-3-5-10)15(28)22-18(9-23,16(29)21-17)31-8-12(20)14(26)27/h1-5,11-12,23H,6-9,19-20H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/p-1/t11-,12-,17+,18+/m0/s1 C18H23N4O7S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17048 InChIKey ZPOFJAVUXVOPNI-YDOWWZDFSA-M Marvin 26.1 7 2026-09-18 +CPD-17049 SMILE OC[C@]1(S)[NH+]=C([O-])[C@](S)(Cc2ccccc2)[NH+]=C1[O-] C12H14N2O3S2 0 Marvin 26.1 7 2026-09-18 +CPD-17049 InChI InChI=1S/C12H14N2O3S2/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/t11-,12-/m1/s1 C12H14N2O3S2 0 Marvin 26.1 7 2026-09-18 +CPD-17049 InChIKey VZGSJJJQZPTKGR-VXGBXAGGSA-N Marvin 26.1 7 2026-09-18 +CPD-17050 SMILE OC[C@]12SS[C@](Cc3ccccc3)(N=C1[O-])C([O-])=N2 C12H10N2O3S2 -2 Marvin 26.1 7 2026-09-18 +CPD-17050 InChI InChI=1S/C12H12N2O3S2/c15-7-12-10(17)13-11(18-19-12,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,17)(H,14,16)/p-2/t11-,12-/m0/s1 C12H10N2O3S2 -2 Marvin 26.1 7 2026-09-18 +CPD-17050 InChIKey POIIJAAGMGNXLO-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 +CPD-17051 SMILE OC[C@]12SS[C@@]3(CC4=CC=C[C@H](O)[C@H]4N3C1=O)C([O-])=N2 C12H11N2O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17051 InChI InChI=1S/C12H12N2O4S2/c15-5-11-10(18)14-8-6(2-1-3-7(8)16)4-12(14,20-19-11)9(17)13-11/h1-3,7-8,15-16H,4-5H2,(H,13,17)/p-1/t7-,8-,11-,12-/m0/s1 C12H11N2O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17051 InChIKey XBSZMUDABCOEST-OSTYVCCYSA-M Marvin 26.1 7 2026-09-18 +CPD-17052 SMILE CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@]1(CO)SS3 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-17052 InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12-,13-/m0/s1 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-17052 InChIKey FIVPIPIDMRVLAY-VDUILEQBSA-N Marvin 26.1 7 2026-09-18 +CPD-17053 SMILE CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@](CO)(SC)N(C)C2=O C15H20N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-17053 InChI InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1 C15H20N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-17053 InChIKey OVBAGMZLGLXSBN-UOVKNHIHSA-N Marvin 26.1 7 2026-09-18 +CPD-17057 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-17057 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-17057 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-17059 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 +CPD-17059 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 +CPD-17059 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-18 +CPD-17061 SMILE [Fe++].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-17061 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-18 +CPD-17061 InChIKey GGSQUICKPWEROU-IDTMDVKXSA-L Marvin 26.1 7 2026-09-18 +CPD-17062 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 +CPD-17062 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 +CPD-17062 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +CPD-17063 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-17063 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-17063 InChIKey NDGWOAYSTQOGFI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-18 +CPD-17065 SMILE [Fe+3].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-18 +CPD-17065 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-18 +CPD-17065 InChIKey HNGLTVUAUXARLB-IDTMDVKXSA-L Marvin 26.1 7 2026-09-18 +CPD-17066 SMILE [Fe+3].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 0 Marvin 26.1 7 2026-09-18 +CPD-17066 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+3/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 0 Marvin 26.1 7 2026-09-18 +CPD-17066 InChIKey NXOUNKKTRDGGDG-JVLDOGSASA-K Marvin 26.1 7 2026-09-18 +CPD-17067 SMILE [Fe+5].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-17067 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+5/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-17067 InChIKey MVVCCOIDXRNHLI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-18 +CPD-17068 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 +CPD-17068 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 +CPD-17068 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-18 +CPD-17069 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 +CPD-17069 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 +CPD-17069 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-18 +CPD-17070 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-17070 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-17070 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-18 +CPD-17072 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17072 InChI InChI=1S/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16,18H,6H2,1H3,(H,17,20)/p-1/b13-8-/t12-/m0/s1 C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17072 InChIKey ADTDXFWSOBUFSD-OEMOTLHWSA-M Marvin 26.1 7 2026-09-18 +CPD-17074 SMILE OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1 C17H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-17074 InChI InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2 C17H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-17074 InChIKey MFURXTOJWOOSEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17075 SMILE COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-17075 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-17075 InChIKey KUSXBOZNRPQEON-GWKPYITFSA-N Marvin 26.1 7 2026-09-18 +CPD-17076 SMILE COc1cc(\C=C\C=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-17076 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-17076 InChIKey GWCSSLSMGCFIFR-GWKPYITFSA-N Marvin 26.1 7 2026-09-18 +CPD-17077 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17077 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17077 InChIKey FHYQIQMSODIFCP-WARYXCEBSA-M Marvin 26.1 7 2026-09-18 +CPD-17078 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C=O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17078 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H20N2O4/c1-8(23)12-17(24)16-14-10(20(2,3)22(16)19(12)26)7-9-5-4-6-11-13(9)15(14)18(25)21-11/h4-6,10,14-16,23H,7H2,1-3H3,(H,21,25)/p-1/b12-8-/t10-,14-,15?,16+/m1/s1 C20H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17093 InChIKey KPZUTHBIYITCQF-VHSSQCAVSA-M Marvin 26.1 7 2026-09-18 +CPD-17094 SMILE [NH3+][C@@H](Cc1[nH+]c[nH]c1[S-])C([O-])=O C6H9N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-17094 InChI InChI=1S/C6H9N3O2S/c7-3(6(10)11)1-4-5(12)9-2-8-4/h2-3,12H,1,7H2,(H,8,9)(H,10,11)/t3-/m0/s1 C6H9N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-17094 InChIKey WBSBVAGWUGLYEZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-17095 SMILE NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-17095 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-17095 InChIKey YWGYOCPWFDUKSA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-17096 SMILE CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1N=C(O)c2ccccc2N2C(=O)c3ccccc3N=C12 C31H29N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-17096 InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1 C31H29N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-17096 InChIKey MGMRIOLWEROPJY-FPACPZPDSA-N Marvin 26.1 7 2026-09-18 +CPD-171 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C86H142O9P -1 Marvin 26.1 7 2026-09-18 +CPD-171 InChI 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InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H C6H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-17102 InChIKey FJQLSMXKPJRYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17103 SMILE OC(O)c1ccc(o1)C([O-])=O C6H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17103 InChI InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1 C6H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17103 InChIKey NJXYMGTXZMAACL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17104 SMILE OC(O)c1ccco1 C5H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-17104 InChI InChI=1S/C5H6O3/c6-5(7)4-2-1-3-8-4/h1-3,5-7H C5H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-17104 InChIKey IZWIQVOZAJLLOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17105 SMILE [Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-18 +CPD-17105 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-18 +CPD-17105 InChIKey NSLAUEAQDBERRV-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 +CPD-17106 SMILE COc1cc(C=O)cc(OC)c1O C9H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-17106 InChI InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 C9H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-17106 InChIKey KCDXJAYRVLXPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17107 SMILE [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C13H38N5 5 Marvin 26.1 7 2026-09-18 +CPD-17107 InChI InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4 C13H38N5 5 Marvin 26.1 7 2026-09-18 +CPD-17107 InChIKey FMTAVYOBEGHWPT-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD-17108 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C24H28N8O9 -2 Marvin 26.1 7 2026-09-18 +CPD-17108 InChI InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-2/t13-,14-,15-/m0/s1 C24H28N8O9 -2 Marvin 26.1 7 2026-09-18 +CPD-17108 InChIKey ZAOGJXDWOQXFBW-KKUMJFAQSA-L Marvin 26.1 7 2026-09-18 +CPD-17109 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O)C([O-])=O C24H24N8O9 -4 Marvin 26.1 7 2026-09-18 +CPD-17109 InChI InChI=1S/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,14-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-4/t14-,15-/m0/s1 C24H24N8O9 -4 Marvin 26.1 7 2026-09-18 +CPD-17109 InChIKey WZFWQRYNXSDFMH-GJZGRUSLSA-J Marvin 26.1 7 2026-09-18 +CPD-17110 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O)C([O-])=O)C([O-])=O C29H29N9O12 -6 Marvin 26.1 7 2026-09-18 +CPD-17110 InChI InChI=1S/C29H35N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,16-18,31H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-6/t16-,17-,18-/m0/s1 C29H29N9O12 -6 Marvin 26.1 7 2026-09-18 +CPD-17110 InChIKey JINPWSROQBUIEG-BZSNNMDCSA-H Marvin 26.1 7 2026-09-18 +CPD-17111 SMILE OC(=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C25H25N8O9 -3 Marvin 26.1 7 2026-09-18 +CPD-17111 InChI InChI=1S/C25H28N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,11,14-16H,5-10H2,(H8-,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-3/t14-,15+,16+/m1/s1 C25H25N8O9 -3 Marvin 26.1 7 2026-09-18 +CPD-17111 InChIKey JKLICWVUHVABNZ-PMPSAXMXSA-K Marvin 26.1 7 2026-09-18 +CPD-17112 SMILE OC(=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C30H30N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-17112 InChI InChI=1S/C30H35N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,13,16-19H,5-12H2,(H10-,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17+,18+,19+/m1/s1 C30H30N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-17112 InChIKey DARSOJGVXCLIQG-XWSJACJDSA-I Marvin 26.1 7 2026-09-18 +CPD-17113 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O)C([O-])=O C25H26N8O10 -4 Marvin 26.1 7 2026-09-18 +CPD-17113 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)33(11-34)14(10-28-20)9-27-13-3-1-12(2-4-13)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,14-16,27H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,28,31,32,39)/p-4/t14-,15-,16-/m0/s1 C25H26N8O10 -4 Marvin 26.1 7 2026-09-18 +CPD-17113 InChIKey QZHOZGNCYBQAQZ-JYJNAYRXSA-J Marvin 26.1 7 2026-09-18 +CPD-17114 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O)C([O-])=O)C([O-])=O C30H31N9O13 -6 Marvin 26.1 7 2026-09-18 +CPD-17114 InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/p-6/t16-,17-,18-,19-/m0/s1 C30H31N9O13 -6 Marvin 26.1 7 2026-09-18 +CPD-17114 InChIKey ZLOMJLIQXBKNHU-VJANTYMQSA-H Marvin 26.1 7 2026-09-18 +CPD-17115 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 +CPD-17115 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H9,26,27,29,30,31,32,35,36,37,38,39,40,41,42,43)/p-3/t13-,15+,16+/m1/s1 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 +CPD-17115 InChIKey NNEIIWORPRJQDU-KBMXLJTQSA-K Marvin 26.1 7 2026-09-18 +CPD-17116 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C30H32N9O13 -5 Marvin 26.1 7 2026-09-18 +CPD-17116 InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H11,31,32,34,35,36,37,38,41,42,43,44,45,46,47,48,49,50,51,52)/p-5/t15-,17+,18+,19+/m1/s1 C30H32N9O13 -5 Marvin 26.1 7 2026-09-18 +CPD-17116 InChIKey NRULGRBCQVXMCP-BVBHFADKSA-I Marvin 26.1 7 2026-09-18 +CPD-17118 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C25H26N8O9 -4 Marvin 26.1 7 2026-09-18 +CPD-17118 InChI InChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H9,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-4/t14-,15+,16+/m1/s1 C25H26N8O9 -4 Marvin 26.1 7 2026-09-18 +CPD-17118 InChIKey COBMIMSUMTZXFI-PMPSAXMXSA-J Marvin 26.1 7 2026-09-18 +CPD-17119 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])N2 C25H30N8O9 -2 Marvin 26.1 7 2026-09-18 +CPD-17119 InChI InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/p-2/t14-,15-,16-/m0/s1 C25H30N8O9 -2 Marvin 26.1 7 2026-09-18 +CPD-17119 InChIKey VNEFZDDORGCJSD-JYJNAYRXSA-L Marvin 26.1 7 2026-09-18 +CPD-17122 SMILE CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C21H22NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17122 InChI InChI=1S/C21H22NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25H,4H2,1-3H3/q-1/b10-5+,14-11+ C21H22NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17122 InChIKey SCCTUCNNQMSPKE-QDPFKYGGSA-N Marvin 26.1 7 2026-09-18 +CPD-17123 SMILE CCC(C)\C=C(/C)\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C21H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17123 InChI InChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+ C21H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17123 InChIKey RUYOCRHCIKMVOH-QDPFKYGGSA-N Marvin 26.1 7 2026-09-18 +CPD-17124 SMILE CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C21H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17124 InChI InChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23,25H,4,12H2,1-3H3,(H,22,26)/p-1/b10-5+,14-11+ C21H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17124 InChIKey SYRNKUQPFVFKTE-QDPFKYGGSA-M Marvin 26.1 7 2026-09-18 +CPD-17125 SMILE CCC(C)\C=C(/C)\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-17126 SMILE CCCCCC\C=C/CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17126 InChI InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/p-1/b8-7- C10H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17126 InChIKey CPVUNKGURQKKKX-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 +CPD-17129 SMILE O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17129 InChI InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17129 InChIKey ZDDQAAZBPZGPRB-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 +CPD-17131 SMILE CCC(C)\C=C\C=C\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C22H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17131 InChI InChI=1S/C22H25NO4/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(23-22(20)27)14-16-10-12-17(24)13-11-16/h4-13,15,18,24,26H,3,14H2,1-2H3,(H,23,27)/p-1/b5-4+,8-6+,9-7+ C22H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17131 InChIKey UOXKFERSVHOGNJ-WUJFNTSISA-M Marvin 26.1 7 2026-09-18 +CPD-17132 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C23H26NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17132 InChI InChI=1S/C23H27NO4/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(24-23(21)28)14-17-9-11-18(25)12-10-17/h5-13,15,19,25,27H,4,14H2,1-3H3,(H,24,28)/p-1/b7-5+,8-6+,16-13+ C23H26NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17132 InChIKey HXKIGJBVAYEOHS-ZDNNFFFZSA-M Marvin 26.1 7 2026-09-18 +CPD-17133 SMILE CCC(C)\C=C\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C22H22NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17133 InChI InChI=1S/C22H22NO5/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(14-23(28)22(20)27)16-10-12-17(24)13-11-16/h4-15,24,26H,3H2,1-2H3/q-1/b5-4+,8-6+,9-7+ C22H22NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17133 InChIKey YMDWQXDSXRAAQW-WUJFNTSISA-N Marvin 26.1 7 2026-09-18 +CPD-17134 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C23H24NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17134 InChI InChI=1S/C23H24NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27H,4H2,1-3H3/q-1/b7-5+,8-6+,16-13+ C23H24NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17134 InChIKey JPEPADZRBGRSTQ-ZDNNFFFZSA-N Marvin 26.1 7 2026-09-18 +CPD-17135 SMILE CCC(C)\C=C\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-17136 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-17138 SMILE O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17138 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17138 InChIKey YLKFQNUGXOLRNI-KXMYSMCESA-M Marvin 26.1 7 2026-09-18 +CPD-17141 SMILE OC([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17141 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3?,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17141 InChIKey XECPAIJNBXCOBO-YDQMYBSPSA-M Marvin 26.1 7 2026-09-18 +CPD-17143 SMILE OCC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD-17143 InChI InChI=1S/C10H16N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1,5-7,9,14-16H,2-3H2,(H2,11,12,17)(H2,18,19,20)/p-3/t5-,6-,7-,9-/m1/s1 C10H13N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD-17143 InChIKey KPUOHXMVCZBWQC-JXOAFFINSA-K Marvin 26.1 7 2026-09-18 +CPD-17148 SMILE CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C19H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17148 InChI InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1 C19H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17148 InChIKey LIBKJCZUBOETPB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +CPD-17149 SMILE CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)c(O)c2)c1O C19H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17149 InChI InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1 C19H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17149 InChIKey SFWFNVOTIWZXMZ-QWRGUYRKSA-N Marvin 26.1 7 2026-09-18 +CPD-17150 SMILE CCC(C)C[C@H](C)C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C19H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17150 InChI InChI=1S/C19H25NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(20-19(16)24)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3,(H,20,24)/p-1/t11?,12-,15?/m0/s1 C19H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17150 InChIKey YMUZLHMCRRJFQV-AVERBVTBSA-M Marvin 26.1 7 2026-09-18 +CPD-17151 SMILE CCC(C)CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-17152 SMILE CCC(C)CC(C)C(=O)C1=C(O)C(N=C1[O-])C(O)c1ccc(O)cc1 C19H24NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17152 InChI InChI=1S/C19H25NO5/c1-4-10(2)9-11(3)16(22)14-18(24)15(20-19(14)25)17(23)12-5-7-13(21)8-6-12/h5-8,10-11,15,17,21,23-24H,4,9H2,1-3H3,(H,20,25)/p-1 C19H24NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17152 InChIKey MUJHXNGYJMVLSY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17154 SMILE C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-17154 InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-17154 InChIKey VASLEPDZAKCNJX-MGCNEYSASA-N Marvin 26.1 7 2026-09-18 +CPD-17155 SMILE C[C@H]1C[C@@H](O)[C@H](O)C(=O)O1 C6H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-17155 InChI InChI=1S/C6H10O4/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1 C6H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-17155 InChIKey OPHJVGRTNOTCFL-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 +CPD-17157 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-17157 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-17157 InChIKey PHOQVHQSTUBQQK-RSJOWCBRSA-N Marvin 26.1 7 2026-09-18 +CPD-17158 SMILE CC(CCN(C)C(N)=[NH2+])[C@H]([NH3+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C18H27N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17158 InChI InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30)/p-1/t9?,10-,12+,13-,14-/m0/s1 C18H27N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17158 InChIKey QHXNKYPHTJBRJV-SEZOBRLKSA-M Marvin 26.1 7 2026-09-18 +CPD-17160 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-17160 InChI InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/p-2/t4-,5-,6+,7-,8+/m0/s1 C10H11N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-17160 InChIKey CHKIQPXDGYGCHW-YOWKYNACSA-L Marvin 26.1 7 2026-09-18 +CPD-17161 SMILE O[C@@H]1[C@@H](O)C(=O)[C@H](O[C@H]1N1C=CC(=N)N=C1[O-])C([O-])=O C10H9N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-17161 InChI InChI=1S/C10H11N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4,6-8,14,16H,(H,17,18)(H2,11,12,19)/p-2/t4-,6+,7-,8+/m0/s1 C10H9N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-17161 InChIKey MVILQFUTTMAQGD-VXUIKNBNSA-L Marvin 26.1 7 2026-09-18 +CPD-17162 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C10H13N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17162 InChI InChI=1S/C10H14N4O6/c11-3-1-2-14(10(19)13-3)8-6(16)5(15)4(12)7(20-8)9(17)18/h1-2,4-8,15-16H,12H2,(H,17,18)(H2,11,13,19)/p-1/t4-,5-,6+,7-,8+/m0/s1 C10H13N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17162 InChIKey LEKPBXWCFPKWSL-YOWKYNACSA-M Marvin 26.1 7 2026-09-18 +CPD-17163 SMILE [NH3+][C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17163 InChI InChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)/p-1/t5-,7+,8-/m0/s1 C10H11N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17163 InChIKey BCIARWGCSQRQRH-ARDNSNSESA-M Marvin 26.1 7 2026-09-18 +CPD-17164 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)CCN(C)C(N)=[NH2+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C24H37N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17164 InChI InChI=1S/C24H39N9O6/c1-12(2)11-14(25)20(34)31-18(13(3)7-9-32(4)23(27)28)21(35)29-15-5-6-17(39-19(15)22(36)37)33-10-8-16(26)30-24(33)38/h5-6,8,10,12-15,17-19H,7,9,11,25H2,1-4H3,(H3,27,28)(H,29,35)(H,31,34)(H,36,37)(H2,26,30,38)/p-2/t13?,14-,15-,17+,18-,19-/m0/s1 C24H37N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17164 InChIKey VEHHJKWSXZMIGU-CYOPCNPXSA-L Marvin 26.1 7 2026-09-18 +CPD-17165 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)CCNC(N)=[NH2+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17165 InChI InChI=1S/C23H37N9O6/c1-11(2)10-13(24)19(33)31-17(12(3)6-8-28-22(26)27)20(34)29-14-4-5-16(38-18(14)21(35)36)32-9-7-15(25)30-23(32)37/h4-5,7,9,11-14,16-18H,6,8,10,24H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,25,30,37)(H4,26,27,28)/p-2/t12?,13-,14-,16+,17-,18-/m0/s1 C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17165 InChIKey INRNKHHTEKJDTA-JKXRSWOVSA-L Marvin 26.1 7 2026-09-18 +CPD-17166 SMILE CC(CCNC(N)=[NH2+])[C@H]([NH3+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17166 InChI InChI=1S/C17H26N8O5/c1-8(4-6-22-16(20)21)12(19)14(26)23-9-2-3-11(30-13(9)15(27)28)25-7-5-10(18)24-17(25)29/h2-3,5,7-9,11-13H,4,6,19H2,1H3,(H,23,26)(H,27,28)(H2,18,24,29)(H4,20,21,22)/p-1/t8?,9-,11+,12-,13-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17166 InChIKey WWCNUHLVSPMIOL-RWFKXLOKSA-M Marvin 26.1 7 2026-09-18 +CPD-17167 SMILE C\C=C(/N=C(\[O-])C1CCCN1C(=O)C1CCCCN1C(=O)[C@@H](N=C([O-])[C@@H]([NH3+])C(C)CCNC(N)=[NH2+])C(C)[NH3+])\C(\O)=N\C(CO)C([O-])=O C29H50N10O8 0 Marvin 26.1 7 2026-09-18 +CPD-17167 InChI InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15?,16?,18?,19?,20?,21-,22-/m0/s1 C29H50N10O8 0 Marvin 26.1 7 2026-09-18 +CPD-17167 InChIKey ZLIFOKMGWXMKQW-XWGDTHKKSA-N Marvin 26.1 7 2026-09-18 +CPD-17168 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCN(C)C(N)=[NH2+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17168 InChI InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)(H,35,36)(H2,25,30,37)/p-2/t13-,14-,15-,18+,19-/m0/s1 C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17168 InChIKey CMEAFYGYVWZYDO-QERJWTBHSA-L Marvin 26.1 7 2026-09-18 +CPD-17169 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCNC(N)=[NH2+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C22H33N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17169 InChI InChI=1S/C22H35N9O6/c1-11(2)9-13(23)19(33)28-12(5-7-27-21(25)26)10-16(32)29-14-3-4-17(37-18(14)20(34)35)31-8-6-15(24)30-22(31)36/h3-4,6,8,11-14,17-18H,5,7,9-10,23H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H2,24,30,36)(H4,25,26,27)/p-2/t12-,13-,14-,17+,18-/m0/s1 C22H33N9O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17169 InChIKey RSZJHALJPKKPAQ-PUMWCKSCSA-L Marvin 26.1 7 2026-09-18 +CPD-17170 SMILE NC(=[NH2+])NCC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C16H23N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17170 InChI InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13H,3,5,7,17H2,(H,22,25)(H,26,27)(H2,18,23,28)(H4,19,20,21)/p-1/t8-,9-,12+,13-/m0/s1 C16H23N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17170 InChIKey OJVBAQZCFZMOBW-NGERZBJRSA-M Marvin 26.1 7 2026-09-18 +CPD-17171 SMILE NC(=[NH2+])NCC[C@H]([NH3+])CC([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-17171 InChI InChI=1S/C6H14N4O2/c7-4(3-5(11)12)1-2-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-17171 InChIKey XGSVDFYDYLLWRN-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +CPD-17173 SMILE CN(CC[C@@H](CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])N=C(C)O)C(N)=[NH2+] C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17173 InChI InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/p-2/t11-,12-,15+,16-/m0/s1 C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17173 InChIKey KKMQGSAQSNGBOY-RKLWJJNISA-L Marvin 26.1 7 2026-09-18 +CPD-17174 SMILE CN1CCC(CC([O-])=N[C@H]2C=C[C@@H](O[C@@H]2C([O-])=O)N2C=CC(=N)N=C2[O-])NC1=[NH2+] C17H21N7O5 -2 Marvin 26.1 7 2026-09-18 +CPD-17174 InChI InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)/p-2/t9?,10-,13+,14-/m0/s1 C17H21N7O5 -2 Marvin 26.1 7 2026-09-18 +CPD-17174 InChIKey NXYZPLILSHUEBR-LBLJTAPMSA-L Marvin 26.1 7 2026-09-18 +CPD-17175 SMILE C[N+]1(C)CCC[C@@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17175 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17175 InChIKey CMUNUTVVOOHQPW-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +CPD-17176 SMILE O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17176 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(13)3-17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6+,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17176 InChIKey UGJBVRSUYCCUKX-PXBUCIJWSA-M Marvin 26.1 7 2026-09-18 +CPD-17178 SMILE NC(=[NH2+])NCC(O)CC(O)([C@H]1O[C@H](C=C[C@@H]1N=C([O-])[C@@H]([NH3+])CO)N1C=C(CO)C(=N)N=C1[O-])C([O-])=O C19H29N8O9 -1 Marvin 26.1 7 2026-09-18 +CPD-17178 InChI InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)/p-1/t9?,10-,11-,12+,13-,19?/m0/s1 C19H29N8O9 -1 Marvin 26.1 7 2026-09-18 +CPD-17178 InChIKey QKJJCZYFXJCKRX-HZHKWBLPSA-M Marvin 26.1 7 2026-09-18 +CPD-17179 SMILE [NH3+][C@@H](CCC([O-])=NCCc1ccc(O)cc1)C([O-])=O C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17179 InChI InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1 C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17179 InChIKey ICIIWGMCNMZIQX-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD-17180 SMILE [NH3+]Cc1cc(COP([O-])(=O)OP([O-])([O-])=O)co1 C6H9NO8P2 -2 Marvin 26.1 7 2026-09-18 +CPD-17180 InChI InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2 C6H9NO8P2 -2 Marvin 26.1 7 2026-09-18 +CPD-17180 InChIKey CWYTWLWLMJSIBB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-17181 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +CPD-17181 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23?,24?,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +CPD-17181 InChIKey CKRUWFDORAQSRC-HDLCADABSA-G Marvin 26.1 7 2026-09-18 +CPD-17182 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC(N=C([O-])CC(O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C52H55N9O27 -14 Marvin 26.1 7 2026-09-18 +CPD-17182 InChI InChI=1S/C52H69N9O27/c53-22-28-19-26(24-88-28)23-87-27-3-1-25(2-4-27)17-18-54-37(63)11-5-29(46(73)74)55-38(64)12-6-30(47(75)76)56-39(65)14-8-32(49(79)80)59-42(68)20-35(52(85)86)60-43(69)21-36(62)45(72)61-34(51(83)84)9-15-41(67)57-31(48(77)78)7-13-40(66)58-33(50(81)82)10-16-44(70)71/h1-4,19,24,29-36,62H,5-18,20-23,53H2,(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H,61,72)(H,70,71)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/p-14/t29-,30-,31-,32-,33-,34-,35?,36?/m0/s1 C52H55N9O27 -14 Marvin 26.1 7 2026-09-18 +CPD-17182 InChIKey HFQKDPBEUXLNKZ-MDHBZMITSA-A Marvin 26.1 7 2026-09-18 +CPD-17183 SMILE C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17183 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17183 InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +CPD-17184 SMILE C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17184 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17184 InChIKey MUNWAHDYFVYIKH-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 +CPD-17185 SMILE [Fe+3].C\C(CC([O-])=O)=C\C(=O)N(O)CCCC1N=C([O-])CN=C([O-])C(CO)[NH+]=C([O-])C(CO)N=C([O-])C(CCCN(O)C(=O)\C=C(\C)CC([O-])=O)N=C([O-])C(CCCN(O)C(=O)\C=C(/C)CC([O-])=O)N=C1[O-] C41H53FeN9O20 -5 Marvin 26.1 7 2026-09-18 +CPD-17185 InChI InChI=1S/C41H61N9O20.Fe/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25;/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62);/q;+3/p-8/b22-13-,23-14+,24-15-; C41H53FeN9O20 -5 Marvin 26.1 7 2026-09-18 +CPD-17185 InChIKey YDEOVNTWYZIDCR-LDEMJYSLSA-F Marvin 26.1 7 2026-09-18 +CPD-17186 SMILE C\C(CC([O-])=O)=C/C(=O)N(O)CCCC([NH3+])C([O-])=O C11H17N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17186 InChI InChI=1S/C11H18N2O6/c1-7(6-10(15)16)5-9(14)13(19)4-2-3-8(12)11(17)18/h5,8,19H,2-4,6,12H2,1H3,(H,15,16)(H,17,18)/p-1/b7-5+ C11H17N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17186 InChIKey WKYDRCQCQXZNIH-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 +CPD-17187 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17187 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/p-1/b10-9-,13-12- C20H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17187 InChIKey XUJWOMMOEOHPFP-UTJQPWESSA-M Marvin 26.1 7 2026-09-18 +CPD-17188 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17188 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17188 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +CPD-17189 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-18 +CPD-17189 InChI InChI=1S/C58H84N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-18 +CPD-17189 InChIKey QYGHJDFGTKNHMZ-YWTHVLOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17190 SMILE CC(CC(C)C1OC(=O)CC(O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H86N2O18 0 Marvin 26.1 7 2026-09-18 +CPD-17190 InChI InChI=1S/C59H86N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,42-47,49-50,52-56,58,63-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H86N2O18 0 Marvin 26.1 7 2026-09-18 +CPD-17190 InChIKey NIQQIRWZEBRLKO-HQJWTZORSA-N Marvin 26.1 7 2026-09-18 +CPD-17191 SMILE CC(CC(C)C1OC(=O)CC(=O)CC(O)CC(=O)CCCC(O)CCCC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O17 0 Marvin 26.1 7 2026-09-18 +CPD-17191 InChI InChI=1S/C59H84N2O17/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-23-46(76-58-55(71)53(61)54(70)39(4)75-58)33-50-52(57(72)73)49(68)35-59(74,78-50)28-18-22-42(62)20-17-21-43(63)30-44(64)31-45(65)32-51(69)77-56(36)38(3)29-37(2)47(66)34-48(67)40-24-26-41(60)27-25-40/h5-16,19,23-27,36-39,42,44,46-47,49-50,52-56,58,62,64,66,68,70-71,74H,17-18,20-22,28-35,60-61H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,23-16+/t36?,37?,38?,39-,42?,44?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O17 0 Marvin 26.1 7 2026-09-18 +CPD-17191 InChIKey BLAWZADIXIZGSS-JSPLIQRGSA-N Marvin 26.1 7 2026-09-18 +CPD-17192 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17192 InChI InChI=1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17192 InChIKey WJKJBBVBVFTCQK-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 +CPD-17193 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H75NO12 0 Marvin 26.1 7 2026-09-18 +CPD-17193 InChI InChI=1S/C53H75NO12/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-20-44(57)31-50-39(4)49(62)35-53(64,66-50)34-46(59)30-43(56)23-17-21-42(55)22-18-24-45(58)32-51(63)65-52(36)38(3)29-37(2)47(60)33-48(61)40-25-27-41(54)28-26-40/h5-16,19-20,25-28,36-39,43-44,46-47,49-50,52,56-57,59-60,62,64H,17-18,21-24,29-35,54H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+ C53H75NO12 0 Marvin 26.1 7 2026-09-18 +CPD-17193 InChIKey VZYPUEFMSNXJKB-FHYPROHVSA-N Marvin 26.1 7 2026-09-18 +CPD-17194 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17194 InChI InChI=1S/C28H37NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17194 InChIKey BKWWGNDKMSPYIS-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 +CPD-17195 SMILE CC(C)(O)[C@@H]1CC2OC22[C@H](CC[C@@]3(C)C2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17195 InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19?,20-,21-,22?,25-,26+,27?/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17195 InChIKey ZUYOYPXENZYYBN-DAJHMGNKSA-N Marvin 26.1 7 2026-09-18 +CPD-17196 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C22OC2C1O C27H35NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17196 InChI InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19?,21-,22?,24+,25+,26-,27?/m0/s1 C27H35NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17196 InChIKey AKOANWZRKXOJTC-ZXERXDGWSA-N Marvin 26.1 7 2026-09-18 +CPD-17197 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C22OC2C1O C32H43NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17197 InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24?,26-,27?,29+,30+,31-,32?/m0/s1 C32H43NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17197 InChIKey GLVMTITYOKYZRQ-JZKQHWSLSA-N Marvin 26.1 7 2026-09-18 +CPD-17198 SMILE CC(C)=CC1OC2C3OC33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17198 InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23?,24?,26-,27?,29+,30+,31-,32?/m0/s1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17198 InChIKey WUOATFFODCBZBE-PJQDGAQASA-N Marvin 26.1 7 2026-09-18 +CPD-17199 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C67OC6C(O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C C37H51NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17199 InChI InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29?,31-,32?,34+,35+,36-,37?/m0/s1 C37H51NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17199 InChIKey HLCKUKPXCBHDAV-UYJLGJPISA-N Marvin 26.1 7 2026-09-18 +CPD-17200 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc(CC=C(C)C)c(CC=C(C)C)c54)CC[C@@]3(O)C22OC2C1O C42H59NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17200 InChI InChI=1S/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34?,36-,37?,39+,40+,41-,42?/m0/s1 C42H59NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17200 InChIKey UGMIZDAXWBVEKZ-YXRIEBEFSA-N Marvin 26.1 7 2026-09-18 +CPD-17201 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C67OC6C6OC(OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C C42H57NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17201 InChI InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32?,34?,36-,37?,39+,40+,41-,42?/m0/s1 C42H57NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17201 InChIKey HXQRMKPANJZAHF-BJSYFTKBSA-N Marvin 26.1 7 2026-09-18 +CPD-17202 SMILE CC(C)=CC1OC2C3OC33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)C8C(Cc7c65)C(C)(C)OC8(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 +CPD-17202 InChI InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25?,27-,28?,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 +CPD-17202 InChIKey HGBZMCXKHKZYBF-SAQYREPDSA-N Marvin 26.1 7 2026-09-18 +CPD-17203 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)C7C(Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)C22OC2C1O C42H57NO7 0 Marvin 26.1 7 2026-09-18 +CPD-17203 InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26?,28-,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 C42H57NO7 0 Marvin 26.1 7 2026-09-18 +CPD-17203 InChIKey XERCMAQJPCQQAO-ZQTVSYDPSA-N Marvin 26.1 7 2026-09-18 +CPD-17204 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)C7C(Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)C22OC2C1O C37H49NO7 0 Marvin 26.1 7 2026-09-18 +CPD-17204 InChI InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21?,23-,25?,27?,29-,30?,34+,35+,36-,37?/m0/s1 C37H49NO7 0 Marvin 26.1 7 2026-09-18 +CPD-17204 InChIKey GIHSQRKLXKCZNX-KDOSGZHQSA-N Marvin 26.1 7 2026-09-18 +CPD-17205 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C(=O)[C@@H]1O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17205 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-8,10-11,14-15,22-23,25-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17205 InChIKey FFRKAVZDPAWNRO-RFJYTXHLSA-L Marvin 26.1 7 2026-09-18 +CPD-17206 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H]([NH3+])[C@@H]1O C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-17206 InChI InChI=1S/C16H25N6O14P2/c1-4-8(23)6(17)10(25)15(33-4)35-38(30,31)36-37(28,29)32-2-5-9(24)11(26)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6+,8-,9-,10+,11-,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-17206 InChIKey YJVSEZIBAAFDES-GCLYWQDASA-M Marvin 26.1 7 2026-09-18 +CPD-17207 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C53H72NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-17207 InChI InChI=1S/C53H73NO15/c1-34-17-14-12-10-8-6-4-5-7-9-11-13-15-18-40(56)29-48-50(52(65)66)47(63)33-53(67,69-48)32-44(60)28-43(59)27-42(58)26-39(55)19-16-20-41(57)30-49(64)68-51(34)36(3)25-35(2)45(61)31-46(62)37-21-23-38(54)24-22-37/h4-15,17-18,21-24,34-36,40,42-45,47-48,50-51,56,58-61,63,67H,16,19-20,25-33,54H2,1-3H3,(H,65,66)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,18-15+ C53H72NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-17207 InChIKey GYOIPHVRAVLBPP-WTLIXQLZSA-M Marvin 26.1 7 2026-09-18 +CPD-17208 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(CO)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H75NO13 0 Marvin 26.1 7 2026-09-18 +CPD-17208 InChI InChI=1S/C53H75NO13/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-19-43(58)30-50-46(35-55)49(63)34-53(65,67-50)33-45(60)29-42(57)22-16-20-41(56)21-17-23-44(59)31-51(64)66-52(36)38(3)28-37(2)47(61)32-48(62)39-24-26-40(54)27-25-39/h4-15,18-19,24-27,36-38,42-43,45-47,49-50,52,55,57-58,60-61,63,65H,16-17,20-23,28-35,54H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H75NO13 0 Marvin 26.1 7 2026-09-18 +CPD-17208 InChIKey SNTZHUBNBOWDSY-YERMFOBOSA-N Marvin 26.1 7 2026-09-18 +CPD-17209 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C=O)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H73NO13 0 Marvin 26.1 7 2026-09-18 +CPD-17209 InChI InChI=1S/C53H73NO13/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-19-43(58)30-50-46(35-55)49(63)34-53(65,67-50)33-45(60)29-42(57)22-16-20-41(56)21-17-23-44(59)31-51(64)66-52(36)38(3)28-37(2)47(61)32-48(62)39-24-26-40(54)27-25-39/h4-15,18-19,24-27,35-38,42-43,45-47,49-50,52,57-58,60-61,63,65H,16-17,20-23,28-34,54H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H73NO13 0 Marvin 26.1 7 2026-09-18 +CPD-17209 InChIKey ADKZMEDCBQEYIF-YERMFOBOSA-N Marvin 26.1 7 2026-09-18 +CPD-17210 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C53H72NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-17210 InChI InChI=1S/C53H73NO14/c1-35-18-14-12-10-8-6-4-5-7-9-11-13-15-19-42(57)30-48-50(52(64)65)47(62)34-53(66,68-48)33-44(59)29-41(56)22-16-20-40(55)21-17-23-43(58)31-49(63)67-51(35)37(3)28-36(2)45(60)32-46(61)38-24-26-39(54)27-25-38/h4-15,18-19,24-27,35-37,41-42,44-45,47-48,50-51,56-57,59-60,62,66H,16-17,20-23,28-34,54H2,1-3H3,(H,64,65)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H72NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-17210 InChIKey ITSANPHVODIHLR-YERMFOBOSA-M Marvin 26.1 7 2026-09-18 +CPD-17211 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H73NO17 0 Marvin 26.1 7 2026-09-18 +CPD-17211 InChI InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H73NO17 0 Marvin 26.1 7 2026-09-18 +CPD-17211 InChIKey APKFDSVGJQXUKY-INPOYWNPSA-N Marvin 26.1 7 2026-09-18 +CPD-17212 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\CCC=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H75NO17 0 Marvin 26.1 7 2026-09-18 +CPD-17212 InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H75NO17 0 Marvin 26.1 7 2026-09-18 +CPD-17212 InChIKey VQOXZBDYSJBXMA-NQTDYLQESA-N Marvin 26.1 7 2026-09-18 +CPD-17213 SMILE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C33H47NO13 0 Marvin 26.1 7 2026-09-18 +CPD-17213 InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C33H47NO13 0 Marvin 26.1 7 2026-09-18 +CPD-17213 InChIKey NCXMLFZGDNKEPB-BQGNJOPGSA-N Marvin 26.1 7 2026-09-18 +CPD-17214 SMILE C[C@H]1O[C@H](O)[C@@H](O)C(=O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-17214 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-3,5-7,9-10H,1H3/t2-,3-,5+,6+/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-17214 InChIKey FYGMFKJSVRUFSQ-DKRDYVQOSA-N Marvin 26.1 7 2026-09-18 +CPD-17216 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C30H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-17216 InChI InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1 C30H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-17216 InChIKey AVPAEFHIEZLSLZ-QCPGYTKSSA-N Marvin 26.1 7 2026-09-18 +CPD-1722 SMILE CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-1722 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-1722 InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N Marvin 26.1 7 2026-09-18 +CPD-17221 SMILE [Hg++].CC([O-])=O.CC([O-])=O C4H6HgO4 0 Marvin 26.1 7 2026-09-18 +CPD-17221 InChI InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 C4H6HgO4 0 Marvin 26.1 7 2026-09-18 +CPD-17221 InChIKey BRMYZIKAHFEUFJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-17222 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C\C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17222 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17222 InChIKey INPDFIMLLXXDOQ-UAWLBFNISA-K Marvin 26.1 7 2026-09-18 +CPD-17223 SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17223 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17223 InChIKey IGJXAXFFKKRFKU-NDGVYKEISA-K Marvin 26.1 7 2026-09-18 +CPD-17225 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17225 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17225 InChIKey TXDMUDAXGMSXPS-LEMNHUOGSA-K Marvin 26.1 7 2026-09-18 +CPD-17226 SMILE CCC1=C(C)\C(=C/C2=[NH+]/C(=C\c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)/C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17226 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13+,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17226 InChIKey TXDMUDAXGMSXPS-STWNLGFLSA-K Marvin 26.1 7 2026-09-18 +CPD-17227 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17227 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,35H,1,8-12H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17227 InChIKey COSIETSICFTIJT-BBROENKCSA-K Marvin 26.1 7 2026-09-18 +CPD-17228 SMILE C(=C1\C=CC(\C=C2/C=CC=[NH+]2)=N1)\C1=N\C(=C\c2ccc[nH]2)\C=C1 C19H15N4 1 Marvin 26.1 7 2026-09-18 +CPD-17228 InChI InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H/p+1/b15-12+,16-11+,19-13+ C19H15N4 1 Marvin 26.1 7 2026-09-18 +CPD-17228 InChIKey CMSRNSXLYBWBIT-LBNFUZKXSA-O Marvin 26.1 7 2026-09-18 +CPD-17229 SMILE C(=C1\C=CC=N1)\C1=N\C(=C\c2ccc(\C=C3/C=CC=[NH+]3)[nH]2)\C=C1 C19H15N4 1 Marvin 26.1 7 2026-09-18 +CPD-17229 InChI InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H/p+1/b14-11+,15-12+,19-13+ C19H15N4 1 Marvin 26.1 7 2026-09-18 +CPD-17229 InChIKey PPRBOEHFGAHFGC-XPFFCHIZSA-O Marvin 26.1 7 2026-09-18 +CPD-17231 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +CPD-17231 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25?,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +CPD-17231 InChIKey RGBIJPWAWLXPOC-NBAFEDJBSA-E Marvin 26.1 7 2026-09-18 +CPD-17232 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O C30H33N5O12 -6 Marvin 26.1 7 2026-09-18 +CPD-17232 InChI InChI=1S/C30H39N5O12/c31-22(28(40)41)5-8-26(38)34-24(30(44)45)7-10-27(39)35-23(29(42)43)6-9-25(37)33-12-11-18-1-3-20(4-2-18)46-15-19-13-21(47-16-19)14-32-17-36/h1-4,13,16-17,22-24H,5-12,14-15,31H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)(H,44,45)/p-6/t22-,23-,24-/m0/s1 C30H33N5O12 -6 Marvin 26.1 7 2026-09-18 +CPD-17232 InChIKey ZWLGIEIJZFQVEE-HJOGWXRNSA-H Marvin 26.1 7 2026-09-18 +CPD-17233 SMILE OC(CC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O C35H35N4O17 -9 Marvin 26.1 7 2026-09-18 +CPD-17233 InChI InChI=1S/C35H44N4O17/c40-18-36-15-22-13-20(17-56-22)16-55-21-3-1-19(2-4-21)11-12-37-28(42)8-6-25(34(51)52)38-29(43)9-7-26(35(53)54)39-31(46)27(41)14-24(33(49)50)23(32(47)48)5-10-30(44)45/h1-4,13,17-18,23-27,41H,5-12,14-16H2,(H,36,40)(H,37,42)(H,38,43)(H,39,46)(H,44,45)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/p-9/t23?,24?,25-,26-,27?/m0/s1 C35H35N4O17 -9 Marvin 26.1 7 2026-09-18 +CPD-17233 InChIKey BEVXIJGKYBFTMB-WTMZWYFGSA-E Marvin 26.1 7 2026-09-18 +CPD-17234 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(O)=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C50H54N9O24 -13 Marvin 26.1 7 2026-09-18 +CPD-17234 InChI InChI=1S/C50H67N9O24/c51-30(44(68)69)5-12-38(62)54-32(46(72)73)7-14-40(64)56-34(48(76)77)9-16-42(66)58-36(50(80)81)11-18-43(67)59-35(49(78)79)10-17-41(65)57-33(47(74)75)8-15-39(63)55-31(45(70)71)6-13-37(61)53-20-19-26-1-3-28(4-2-26)82-23-27-21-29(83-24-27)22-52-25-60/h1-4,21,24-25,30-36H,5-20,22-23,51H2,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/p-13/t30-,31-,32-,33-,34-,35-,36-/m0/s1 C50H54N9O24 -13 Marvin 26.1 7 2026-09-18 +CPD-17234 InChIKey GZQWHHRGCLALAY-QJCLFNHPSA-A Marvin 26.1 7 2026-09-18 +CPD-17235 SMILE OC(CC([O-])=NC(CC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(O)=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C53H53N9O28 -16 Marvin 26.1 7 2026-09-18 +CPD-17235 InChI InChI=1S/C53H69N9O28/c63-25-54-22-29-19-27(24-90-29)23-89-28-3-1-26(2-4-28)17-18-55-38(65)11-5-30(47(75)76)56-39(66)12-6-31(48(77)78)57-40(67)14-8-33(50(81)82)60-43(70)20-36(53(87)88)61-44(71)21-37(64)46(74)62-35(52(85)86)9-15-42(69)58-32(49(79)80)7-13-41(68)59-34(51(83)84)10-16-45(72)73/h1-4,19,24-25,30-37,64H,5-18,20-23H2,(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H,58,69)(H,59,68)(H,60,70)(H,61,71)(H,62,74)(H,72,73)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/p-16/t30-,31-,32-,33-,34-,35-,36?,37?/m0/s1 C53H53N9O28 -16 Marvin 26.1 7 2026-09-18 +CPD-17235 InChIKey PNNHRVWCKDDJLX-APFVMPIYSA-A Marvin 26.1 7 2026-09-18 +CPD-17236 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C36H37N4O16 -9 Marvin 26.1 7 2026-09-18 +CPD-17236 InChI InChI=1S/C36H46N4O16/c1-20(41)38-17-24-16-22(19-56-24)18-55-23-4-2-21(3-5-23)14-15-37-29(42)11-8-27(35(51)52)40-31(44)12-9-28(36(53)54)39-30(43)10-6-25(33(47)48)26(34(49)50)7-13-32(45)46/h2-5,16,19,25-28H,6-15,17-18H2,1H3,(H,37,42)(H,38,41)(H,39,43)(H,40,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/p-9/t25?,26?,27-,28-/m0/s1 C36H37N4O16 -9 Marvin 26.1 7 2026-09-18 +CPD-17236 InChIKey ASTJCCRNJOCUJI-PAIGMYNKSA-E Marvin 26.1 7 2026-09-18 +CPD-17237 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C31H35N5O12 -6 Marvin 26.1 7 2026-09-18 +CPD-17237 InChI InChI=1S/C31H41N5O12/c1-18(37)34-15-22-14-20(17-48-22)16-47-21-4-2-19(3-5-21)12-13-33-26(38)10-7-24(30(43)44)36-28(40)11-8-25(31(45)46)35-27(39)9-6-23(32)29(41)42/h2-5,14,17,23-25H,6-13,15-16,32H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H,36,40)(H,41,42)(H,43,44)(H,45,46)/p-6/t23-,24-,25-/m0/s1 C31H35N5O12 -6 Marvin 26.1 7 2026-09-18 +CPD-17237 InChIKey HCMTXGFCWLRSJY-SDHOMARFSA-H Marvin 26.1 7 2026-09-18 +CPD-17238 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])C(O)CC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C36H37N4O17 -9 Marvin 26.1 7 2026-09-18 +CPD-17238 InChI InChI=1S/C36H46N4O17/c1-19(41)38-16-23-14-21(18-57-23)17-56-22-4-2-20(3-5-22)12-13-37-29(43)9-7-26(35(52)53)39-30(44)10-8-27(36(54)55)40-32(47)28(42)15-25(34(50)51)24(33(48)49)6-11-31(45)46/h2-5,14,18,24-28,42H,6-13,15-17H2,1H3,(H,37,43)(H,38,41)(H,39,44)(H,40,47)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/p-9/t24?,25?,26-,27-,28?/m0/s1 C36H37N4O17 -9 Marvin 26.1 7 2026-09-18 +CPD-17238 InChIKey XJOKLEPARBSMPC-FPVXPQNKSA-E Marvin 26.1 7 2026-09-18 +CPD-17239 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C51H56N9O24 -13 Marvin 26.1 7 2026-09-18 +CPD-17239 InChI InChI=1S/C51H69N9O24/c1-26(61)54-23-30-22-28(25-84-30)24-83-29-4-2-27(3-5-29)20-21-53-38(62)14-7-32(46(71)72)56-40(64)16-9-34(48(75)76)58-42(66)18-11-36(50(79)80)60-44(68)19-12-37(51(81)82)59-43(67)17-10-35(49(77)78)57-41(65)15-8-33(47(73)74)55-39(63)13-6-31(52)45(69)70/h2-5,22,25,31-37H,6-21,23-24,52H2,1H3,(H,53,62)(H,54,61)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/p-13/t31-,32-,33-,34-,35-,36-,37-/m0/s1 C51H56N9O24 -13 Marvin 26.1 7 2026-09-18 +CPD-17239 InChIKey MNOMLKGWXWMGMH-PEAOEFARSA-A Marvin 26.1 7 2026-09-18 +CPD-17240 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC(N=C([O-])CC(O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C54H54N9O28 -17 Marvin 26.1 7 2026-09-18 +CPD-17240 InChI InChI=1S/C54H71N9O28/c1-26(64)56-23-30-20-28(25-91-30)24-90-29-4-2-27(3-5-29)18-19-55-39(66)12-6-31(48(76)77)57-40(67)13-7-32(49(78)79)58-41(68)15-9-34(51(82)83)61-44(71)21-37(54(88)89)62-45(72)22-38(65)47(75)63-36(53(86)87)10-16-43(70)59-33(50(80)81)8-14-42(69)60-35(52(84)85)11-17-46(73)74/h2-5,20,25,31-38,65H,6-19,21-24H2,1H3,(H,55,66)(H,56,64)(H,57,67)(H,58,68)(H,59,70)(H,60,69)(H,61,71)(H,62,72)(H,63,75)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/p-17/t31-,32-,33-,34-,35-,36-,37?,38?/m0/s1 C54H54N9O28 -17 Marvin 26.1 7 2026-09-18 +CPD-17240 InChIKey IQNQHVCBNDLPPP-TZZWSZTESA-A Marvin 26.1 7 2026-09-18 +CPD-17241 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 +CPD-17241 InChI InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 +CPD-17241 InChIKey DMICLQAOWNFPQB-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 +CPD-17242 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=O C19H22N3O12P -2 Marvin 26.1 7 2026-09-18 +CPD-17242 InChI InChI=1S/C19H24N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-3,5,8,13-15,23-26H,4,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1 C19H22N3O12P -2 Marvin 26.1 7 2026-09-18 +CPD-17242 InChIKey WURYRBDSLRFOSU-GQPBWUKJSA-L Marvin 26.1 7 2026-09-18 +CPD-17245 SMILE CSC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 +CPD-17245 InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,15?,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 +CPD-17245 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-I Marvin 26.1 7 2026-09-18 +CPD-17257 SMILE CCCCCC\C=C\CCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17257 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+ C18H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17257 InChIKey UWHZIFQPPBDJPM-BQYQJAHWSA-M Marvin 26.1 7 2026-09-18 +CPD-17259 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17259 InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17259 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +CPD-17260 SMILE [O-]C(=O)CC(C([O-])=O)S([O-])=O C4H3O6S -3 Marvin 26.1 7 2026-09-18 +CPD-17260 InChI InChI=1S/C4H6O6S/c5-3(6)1-2(4(7)8)11(9)10/h2H,1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H3O6S -3 Marvin 26.1 7 2026-09-18 +CPD-17260 InChIKey MJRPJEOIZLZATH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-17261 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C22H36N2O16 -2 Marvin 26.1 7 2026-09-18 +CPD-17261 InChI InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/p-2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20?,21+,22+/m1/s1 C22H36N2O16 -2 Marvin 26.1 7 2026-09-18 +CPD-17261 InChIKey OCPQLCXSCTTXMX-WODXAAMMSA-L Marvin 26.1 7 2026-09-18 +CPD-17262 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17262 InChI InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17262 InChIKey VVLBCJHQULSXJN-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 +CPD-17263 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17263 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17263 InChIKey PCGPHLMAAZKQFQ-DZWSBZNUSA-I Marvin 26.1 7 2026-09-18 +CPD-17264 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17264 InChI 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InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C41H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-17302 InChIKey VOXGPKABGLVWPB-XBIRMVLJSA-N Marvin 26.1 7 2026-09-18 +CPD-17304 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C41H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-17304 InChI InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C41H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-17304 InChIKey FSQZIFSGNDUYRQ-TYKRLFMMSA-N Marvin 26.1 7 2026-09-18 +CPD-17307 SMILE COC(C)(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H62O3 0 Marvin 26.1 7 2026-09-18 +CPD-17307 InChI InChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H62O3 0 Marvin 26.1 7 2026-09-18 +CPD-17307 InChIKey DUHDYFGXWSZKKS-HHIGAVIFSA-N Marvin 26.1 7 2026-09-18 +CPD-17308 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H60O3 0 Marvin 26.1 7 2026-09-18 +CPD-17308 InChI InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C41H60O3 0 Marvin 26.1 7 2026-09-18 +CPD-17308 InChIKey RUIGAJAIJJUKFM-PZWPVEARSA-N Marvin 26.1 7 2026-09-18 +CPD-17309 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-17309 InChI InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-17309 InChIKey JLURGIFQNZBRAB-CJXMTMHDSA-N Marvin 26.1 7 2026-09-18 +CPD-17310 SMILE CCCCCCCCCCCCCC\C=C/CCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17310 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/p-1/b16-15- C20H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17310 InChIKey FPAQLJHSZVFKES-NXVVXOECSA-M Marvin 26.1 7 2026-09-18 +CPD-17311 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCc1ccc(C)c(C)c1C C40H74 0 Marvin 26.1 7 2026-09-18 +CPD-17311 InChI InChI=1S/C40H74/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-29-40-30-28-37(8)38(9)39(40)10/h28,30-36H,11-27,29H2,1-10H3 C40H74 0 Marvin 26.1 7 2026-09-18 +CPD-17311 InChIKey SRAMWFMBIKLRNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17312 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17312 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17312 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-18 +CPD-17313 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17313 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b13-12-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17313 InChIKey PVZUHJMOMJKUEF-HATLACBZSA-I Marvin 26.1 7 2026-09-18 +CPD-17314 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-17314 InChI InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-17314 InChIKey QSBINWBNXWAVAK-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 +CPD-17315 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCC C39H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-17315 InChI InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-17315 InChIKey SKWDCOTXHWCSGS-DIPNUNPCSA-N Marvin 26.1 7 2026-09-18 +CPD-17316 SMILE Cc1c(C)c(C([O-])=O)c(O)c(C)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17316 InChI InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17316 InChIKey NZGSNQJCTOMELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17317 SMILE Cc1c2COC(=O)c2c(O)c(C)c1O C10H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-17317 InChI InChI=1S/C10H10O4/c1-4-6-3-14-10(13)7(6)9(12)5(2)8(4)11/h11-12H,3H2,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-17317 InChIKey OXMQYBQLAILBAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17318 SMILE Cc1c(O)c(C)c(CO)c(C([O-])=O)c1O C10H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17318 InChI InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)/p-1 C10H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17318 InChIKey WDDYGGTZWBBVIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17319 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O8P -2 Marvin 26.1 7 2026-09-18 +CPD-17319 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-18 +CPD-17319 InChIKey HHMKVXGZZUOMHM-XZRWTQCASA-L Marvin 26.1 7 2026-09-18 +CPD-17320 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17320 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17320 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +CPD-17321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]1(C)C2=C(C(=O)OC2)C([O-])=C(C)C1=O C25H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17321 InChI InChI=1S/C25H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-25(6)20-15-29-24(28)21(20)22(26)19(5)23(25)27/h9,11,13,26H,7-8,10,12,14-15H2,1-6H3/p-1/b17-11+,18-13+/t25-/m1/s1 C25H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17321 InChIKey YRKOMSPAXUNNRG-CYIFYSEMSA-M Marvin 26.1 7 2026-09-18 +CPD-17322 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17322 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17322 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +CPD-17323 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17323 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17323 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 +CPD-17324 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17324 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17324 InChIKey VMAJWSSWCPBIJY-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 +CPD-17325 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/C[C@]1(C)C2=C(C(=O)OC2)C([O-])=C(C)C1=O C25H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17325 InChI InChI=1S/C25H34O5/c1-15(10-11-19-24(4,5)30-19)8-7-9-16(2)12-13-25(6)18-14-29-23(28)20(18)21(26)17(3)22(25)27/h8,12,19,26H,7,9-11,13-14H2,1-6H3/p-1/b15-8+,16-12+/t19-,25+/m0/s1 C25H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17325 InChIKey LMEWWPPVVWLMGE-AWVRYUGRSA-M Marvin 26.1 7 2026-09-18 +CPD-17326 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17326 InChI InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15- C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17326 InChIKey MMJZTSLHOIGZPU-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +CPD-17328 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17328 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17328 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 +CPD-17329 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17329 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17329 InChIKey WSALICWLARPULC-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 +CPD-17330 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C24H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17330 InChI InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C24H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17330 InChIKey NPTIBOCVSPURCS-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +CPD-17331 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17331 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17331 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 +CPD-17332 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17332 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17332 InChIKey UQPANOGFYCZRAV-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 +CPD-17333 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H34O5 0 Marvin 26.1 7 2026-09-18 +CPD-17333 InChI InChI=1S/C25H34O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-17,26H,7-12H2,1-6H3/t15-,16-,17-,23-,24+,25-/m0/s1 C25H34O5 0 Marvin 26.1 7 2026-09-18 +CPD-17333 InChIKey AUWOMZBOFHKYQZ-CEMIOJIYSA-N Marvin 26.1 7 2026-09-18 +CPD-17334 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H32O5 0 Marvin 26.1 7 2026-09-18 +CPD-17334 InChI InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1 C25H32O5 0 Marvin 26.1 7 2026-09-18 +CPD-17334 InChIKey CALHDWXNCZWYDF-UVHKRSBMSA-N Marvin 26.1 7 2026-09-18 +CPD-17335 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17335 InChI InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17335 InChIKey ZKKBNTCAKNMLLQ-UVHKRSBMSA-N Marvin 26.1 7 2026-09-18 +CPD-17336 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]35C)C[C@@](C)(C(=O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17336 InChI InChI=1S/C25H30O5/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(20)26/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23?,24-,25+/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17336 InChIKey PIZDGYFPLPPVBP-YXJHAZOQSA-N Marvin 26.1 7 2026-09-18 +CPD-17337 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C(=O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H30O6 0 Marvin 26.1 7 2026-09-18 +CPD-17337 InChI InChI=1S/C25H30O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23?,24-,25+/m0/s1 C25H30O6 0 Marvin 26.1 7 2026-09-18 +CPD-17337 InChIKey MLOIPFPOSFHITC-YXJHAZOQSA-N Marvin 26.1 7 2026-09-18 +CPD-17338 SMILE CN1C(CCCNC(N)=[NH2+])=Cn2cccc2C1=O C12H18N5O 1 Marvin 26.1 7 2026-09-18 +CPD-17338 InChI InChI=1S/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1 C12H18N5O 1 Marvin 26.1 7 2026-09-18 +CPD-17338 InChIKey GQWWGRUJOCIUKI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-17339 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)([C@H](O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H32O6 0 Marvin 26.1 7 2026-09-18 +CPD-17339 InChI InChI=1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23?,24-,25+/m0/s1 C25H32O6 0 Marvin 26.1 7 2026-09-18 +CPD-17339 InChIKey SJSNDUDHAXBERS-YGJGUBMVSA-N Marvin 26.1 7 2026-09-18 +CPD-17340 SMILE CC(=O)O[C@@H]1[C@@H]2C(=O)OC[C@]22[C@]3(C)C[C@@H]4[C@]2(CC[C@@H]2[C@]4(C)C=CC(=O)OC2(C)C)C[C@]1(C)C3=O C27H34O7 0 Marvin 26.1 7 2026-09-18 +CPD-17340 InChI InChI=1S/C27H34O7/c1-14(28)33-19-18-20(30)32-13-27(18)25(6)11-16-23(4)9-8-17(29)34-22(2,3)15(23)7-10-26(16,27)12-24(19,5)21(25)31/h8-9,15-16,18-19H,7,10-13H2,1-6H3/t15-,16-,18+,19+,23-,24-,25?,26-,27+/m0/s1 C27H34O7 0 Marvin 26.1 7 2026-09-18 +CPD-17340 InChIKey YSZFXAVEXUBSAP-TWKMXCIFSA-N Marvin 26.1 7 2026-09-18 +CPD-17341 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C=C3C(=O)OC[C@@]143)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17341 InChI InChI=1S/C25H30O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23?,24-,25+/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17341 InChIKey KGCUDIJFRQOVLG-BPWVRQRASA-N Marvin 26.1 7 2026-09-18 +CPD-17342 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C[C@@H]3C(=O)OC[C@@]143)C2=O C25H32O5 0 Marvin 26.1 7 2026-09-18 +CPD-17342 InChI InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23?,24+,25-/m1/s1 C25H32O5 0 Marvin 26.1 7 2026-09-18 +CPD-17342 InChIKey UOLOMGXHYRADOZ-GGIMONEUSA-N Marvin 26.1 7 2026-09-18 +CPD-17343 SMILE C[C@@]12C[C@@H]3C(=O)OC[C@]33C(=C)[C@H]([C@@H]4[C@]3(CC[C@@H]3[C@]4(C)C=CC(=O)OC3(C)C)C1)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17343 InChI InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17-,18+,22-,23+,24+,25+/m1/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17343 InChIKey HWLYZRWDCDSFFO-OCFUMIMASA-N Marvin 26.1 7 2026-09-18 +CPD-17346 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17346 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17346 InChIKey PUWDUOCPCWFEFG-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 +CPD-17347 SMILE CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17347 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17347 InChIKey MNTSLNSVZACNCX-JPDDAYGWSA-I Marvin 26.1 7 2026-09-18 +CPD-17348 SMILE CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17348 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17348 InChIKey JLHULLPFTGLIGF-DBYUABGNSA-I Marvin 26.1 7 2026-09-18 +CPD-17350 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17350 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-15- C20H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17350 InChIKey PRHHYVQTPBEDFE-URZBRJKDSA-M Marvin 26.1 7 2026-09-18 +CPD-17351 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([*])=O C20H35O 0 Marvin 26.1 7 2026-09-18 +CPD-17352 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([*])=O C20H33O 0 Marvin 26.1 7 2026-09-18 +CPD-17354 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 +CPD-17355 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H31O 0 Marvin 26.1 7 2026-09-18 +CPD-17356 SMILE CC(C)(C=C)c1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17356 InChI InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/p-1/t16-,17-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17356 InChIKey DHOZDQLRUFUUQZ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +CPD-17357 SMILE CC(C)=CCc1c(O)ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c([nH]c12)C(C)(C)C=C C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17357 InChI InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/p-1/t19-,20-/m0/s1 C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17357 InChIKey ZGWIWQJHQKPWGB-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 +CPD-17358 SMILE CC(C)=CCc1c(O)ccc2c3CC45N=C([O-])C6(CCCN6C4=O)C[C@H]5C(C)(C)c3[nH]c12 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17358 InChI InChI=1S/C26H31N3O3/c1-14(2)6-7-16-18(30)9-8-15-17-12-26-19(24(3,4)21(17)27-20(15)16)13-25(22(31)28-26)10-5-11-29(25)23(26)32/h6,8-9,19,27,30H,5,7,10-13H2,1-4H3,(H,28,31)/p-1/t19-,25?,26?/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17358 InChIKey RWBYEKCUNMXINJ-RAYWSRASSA-M Marvin 26.1 7 2026-09-18 +CPD-17359 SMILE CC1(C)Oc2ccc3c4C[C@@]56N=C([O-])[C@]7(CCCN7C5=O)CC6C(C)(C)c4[nH]c3c2C=C1 C26H28N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17359 InChI InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/p-1/t18?,25-,26-/m0/s1 C26H28N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17359 InChIKey YCWBTRJVYADFLQ-DMVVYWCZSA-M Marvin 26.1 7 2026-09-18 +CPD-17360 SMILE CC(C)(C=C)c1[nH]c2c3C=CC(C)(C)Oc3ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17360 InChI InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/p-1/t18-,19-/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17360 InChIKey FQFSPHHVEQZCED-OALUTQOASA-M Marvin 26.1 7 2026-09-18 +CPD-17361 SMILE CC(C)(C=C)[C@@]12Nc3c(ccc4OC(C)(C)C=Cc34)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O C26H31N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-17361 InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 C26H31N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-17361 InChIKey ZPTMKNVJQZMLNE-SSQYTKQRSA-N Marvin 26.1 7 2026-09-18 +CPD-17362 SMILE CC(C)(C=C)[C@]1(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17362 InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/p-1/t17-,18-,26-/m0/s1 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17362 InChIKey KNFZHRYXLWKRSU-XWXLMPLOSA-M Marvin 26.1 7 2026-09-18 +CPD-17363 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H35O 0 Marvin 26.1 7 2026-09-18 +CPD-17364 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17364 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- C22H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17364 InChIKey AVKOENOBFIYBSA-WMPRHZDHSA-M Marvin 26.1 7 2026-09-18 +CPD-17365 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17365 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17365 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-18 +CPD-17366 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 +CPD-17367 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17367 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17367 InChIKey JHXLRLHTJYMVBK-DHDHVEHBSA-I Marvin 26.1 7 2026-09-18 +CPD-17368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17368 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17368 InChIKey XSIBQUOFLNIVEK-XPBIURITSA-I Marvin 26.1 7 2026-09-18 +CPD-17370 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17370 InChI InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17370 InChIKey MQACSUXWIYYZAK-UTNXWDCOSA-I Marvin 26.1 7 2026-09-18 +CPD-17371 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17371 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17371 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-I Marvin 26.1 7 2026-09-18 +CPD-17372 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O8P -2 Marvin 26.1 7 2026-09-18 +CPD-17372 InChI InChI=1S/C21H41O8P/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(24)28-18-20(23)19-29-30(25,26)27/h1-2,20,22-23H,3-19H2,(H2,25,26,27)/p-2/b2-1-/t20-/m1/s1 C21H39O8P -2 Marvin 26.1 7 2026-09-18 +CPD-17372 InChIKey GFJKJLHWWZXDAU-KXFGNQBASA-L Marvin 26.1 7 2026-09-18 +CPD-17373 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H69O10P -2 Marvin 26.1 7 2026-09-18 +CPD-17373 InChI InChI=1S/C39H71O10P/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(42)47-35-37(36-48-50(44,45)46)49-39(43)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-41H,5-9,11-13,15-36H2,(H2,44,45,46)/p-2/b3-1-,4-2-,14-10-/t37-/m1/s1 C39H69O10P -2 Marvin 26.1 7 2026-09-18 +CPD-17373 InChIKey ZXBGEIHFXPHRJY-NKFDZXFUSA-L Marvin 26.1 7 2026-09-18 +CPD-17374 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C57H102O9 0 Marvin 26.1 7 2026-09-18 +CPD-17374 InChI InChI=1S/C57H102O9/c58-49-43-37-31-25-19-13-7-1-4-10-16-22-28-34-40-46-55(61)64-51-45-39-33-27-21-15-9-3-6-11-17-23-29-35-41-47-56(62)65-53-54(52-60)66-57(63)48-42-36-30-24-18-12-5-2-8-14-20-26-32-38-44-50-59/h1-6,14,20,54,58-60H,7-13,15-19,21-53H2/b4-1-,5-2-,6-3-,20-14-/t54-/m0/s1 C57H102O9 0 Marvin 26.1 7 2026-09-18 +CPD-17374 InChIKey ZQPBAVRTRJHDII-USITZPDMSA-N Marvin 26.1 7 2026-09-18 +CPD-17375 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H70O7 0 Marvin 26.1 7 2026-09-18 +CPD-17375 InChI InChI=1S/C39H70O7/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(43)45-36-37(35-42)46-39(44)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-42H,5-9,11-13,15-36H2/b3-1-,4-2-,14-10-/t37-/m0/s1 C39H70O7 0 Marvin 26.1 7 2026-09-18 +CPD-17375 InChIKey RCALBBVHQNUWNO-OSFDYRCISA-N Marvin 26.1 7 2026-09-18 +CPD-17376 SMILE OCCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17376 InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17376 InChIKey KPBOLLJJMHIJPH-PQZOIKATSA-M Marvin 26.1 7 2026-09-18 +CPD-17378 SMILE [O-]C1=NC(Cc2cnc[nH]2)C([O-])=[NH+]C1Cc1c[nH]c2ccccc12 C17H16N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17378 InChI InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/p-1 C17H16N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17378 InChIKey YNHVZXATNGMVNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17379 SMILE OC1=[NH+]C(Cc2c[nH]c3ccccc23)C([O-])=N\C1=C\c1c[nH+]c[nH]1 C17H16N5O2 1 Marvin 26.1 7 2026-09-18 +CPD-17379 InChI InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)/p+1/b15-6+ C17H16N5O2 1 Marvin 26.1 7 2026-09-18 +CPD-17379 InChIKey ITXQTTPWGBFRNK-GIDUJCDVSA-O Marvin 26.1 7 2026-09-18 +CPD-17380 SMILE CC(C)(C=C)C12CC3N(C1Nc1ccccc21)C(=O)C(Cc1cnc[nH]1)N=C3[O-] C22H24N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17380 InChI InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)/p-1 C22H24N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17380 InChIKey IQVNREJWRXOHEO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17381 SMILE CC(C)(C=C)C12CC3N(C1Nc1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H23N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-17381 InChI InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+ C22H23N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-17381 InChIKey SPWSUFUPTSJWNG-CXUHLZMHSA-N Marvin 26.1 7 2026-09-18 +CPD-17382 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17382 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17382 InChIKey DRQAURCKCKDINZ-KPYXOPPTSA-I Marvin 26.1 7 2026-09-18 +CPD-17383 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17383 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17383 InChIKey MMZJVINJFSRJOK-CYNJBPNESA-I Marvin 26.1 7 2026-09-18 +CPD-17385 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17385 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17385 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 +CPD-17386 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17386 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17386 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-18 +CPD-17387 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17387 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17387 InChIKey JJCGUWRDULVWQG-DRXNPIJBSA-I Marvin 26.1 7 2026-09-18 +CPD-17388 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17388 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17388 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 +CPD-17389 SMILE CC(C)(C=C)C12C=C(O)C(=O)N3C(=Cc4c[nH+]c[nH]4)C([O-])=NC13Nc1ccccc21 C22H21N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17389 InChI InChI=1S/C22H21N5O3/c1-4-20(2,3)21-10-17(28)19(30)27-16(9-13-11-23-12-24-13)18(29)26-22(21,27)25-15-8-6-5-7-14(15)21/h4-12,25,28H,1H2,2-3H3,(H,23,24)(H,26,29)/b16-9+ C22H21N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17389 InChIKey IQKCBJLWCVXJOG-CXUHLZMHSA-N Marvin 26.1 7 2026-09-18 +CPD-17390 SMILE CC(C)(C=C)C12C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=NC13N(O)c1ccccc21 C22H20N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17390 InChI InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/p-1/b16-9+ C22H20N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17390 InChIKey YEVSOYBNHBOQJZ-CXUHLZMHSA-M Marvin 26.1 7 2026-09-18 +CPD-17391 SMILE CON1c2ccccc2C2(C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=NC123)C(C)(C)C=C C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17391 InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/p-1/b17-10+ C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17391 InChIKey JTJJJLSLKZFEPJ-LICLKQGHSA-M Marvin 26.1 7 2026-09-18 +CPD-17392 SMILE CC(C)(C=C)C12CC3N(C1N(O)c1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H23N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17392 InChI InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ C22H23N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17392 InChIKey NNCYWYKIMLRIRQ-OQLLNIDSSA-N Marvin 26.1 7 2026-09-18 +CPD-17393 SMILE CON1C2N3C(CC2(c2ccccc12)C(C)(C)C=C)C([O-])=N\C(=C\c1c[nH+]c[nH]1)C3=O C23H25N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17393 InChI InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/b16-10+ C23H25N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17393 InChIKey UGXLTDJSORIITQ-MHWRWJLKSA-N Marvin 26.1 7 2026-09-18 +CPD-17394 SMILE CON1c2ccccc2C2(CC(O)C(=O)N3\C(=C\c4c[nH+]c[nH]4)C([O-])=NC123)C(C)(C)C=C C23H25N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-17394 InChI InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+ C23H25N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-17394 InChIKey HHLNXXASUKFCCX-LICLKQGHSA-N Marvin 26.1 7 2026-09-18 +CPD-17395 SMILE CC(C)(C=C)C12CC3N(C1=[N+]([O-])c1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H21N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17395 InChI InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ C22H21N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-17395 InChIKey JKXUAFUJOVITSU-OQLLNIDSSA-N Marvin 26.1 7 2026-09-18 +CPD-17396 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC([*])=O C18H33O2 0 Marvin 26.1 7 2026-09-18 +CPD-17397 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC([*])=O C18H31O2 0 Marvin 26.1 7 2026-09-18 +CPD-17398 SMILE CC\C=C/CCC(O)C\C=C/CCCCCCCCCC([O-])=O C20H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17398 InChI InChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b4-3-,14-11- C20H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17398 InChIKey GWEIHUNYMRRZJJ-MOAWTDCJSA-M Marvin 26.1 7 2026-09-18 +CPD-17399 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC([*])=O C20H35O2 0 Marvin 26.1 7 2026-09-18 +CPD-174 SMILE C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-174 InChI InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2+/t9-,11+,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-174 InChIKey BTXBYCHDVZGXMF-SVOARWBNSA-N Marvin 26.1 7 2026-09-18 +CPD-17400 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC([*])=O C20H37O2 0 Marvin 26.1 7 2026-09-18 +CPD-17401 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17401 InChI InChI=1S/C41H68N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-28,30,34-36,40,49,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b6-5-,14-11-/t28-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17401 InChIKey FGCWEBKTQLBCLR-JRSZCNINSA-I Marvin 26.1 7 2026-09-18 +CPD-17402 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17402 InChI InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-30,34-36,40,49-50,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b6-5-,14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17402 InChIKey XTSCLYCOOJHTTR-KTFRUSDTSA-I Marvin 26.1 7 2026-09-18 +CPD-17403 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17403 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16-17,20,27-30,34-36,40,49,52-53H,4,7-12,14-15,18-19,21-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,16-13-,20-17+/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17403 InChIKey GCCBKKQIEMQVGW-PKAYEDJNSA-I Marvin 26.1 7 2026-09-18 +CPD-17404 SMILE CCCCCCCC\C=C/CCCCCCCCCC([*])=O C20H37O 0 Marvin 26.1 7 2026-09-18 +CPD-17405 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +CPD-17406 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17406 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,9-,10+,11-,12+,15-,16-/m1/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17406 InChIKey VKHDHBRVNAFECC-PIJMYTADSA-L Marvin 26.1 7 2026-09-18 +CPD-17407 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17407 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,9-,10-,11-,12+,15-,16-/m1/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17407 InChIKey VKHDHBRVNAFECC-IFSLAEIVSA-L Marvin 26.1 7 2026-09-18 +CPD-17408 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17408 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9- C18H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17408 InChIKey IJTNSXPMYKJZPR-ZSCYQOFPSA-M Marvin 26.1 7 2026-09-18 +CPD-17409 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17409 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,8-,9-,10-,11-,12+,15-,16-/m1/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17409 InChIKey IBBSXCVDMZXESE-FCWXSALYSA-L Marvin 26.1 7 2026-09-18 +CPD-17410 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 +CPD-17411 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17411 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17411 InChIKey IBBSXCVDMZXESE-RYRBFGMPSA-L Marvin 26.1 7 2026-09-18 +CPD-17412 SMILE CCC\C=C\C\C=C/CCCCCCCC([O-])=O C16H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17412 InChI InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/p-1/b5-4+,8-7- C16H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17412 InChIKey RVEKLXYYCHAMDF-HTKRNXBHSA-M Marvin 26.1 7 2026-09-18 +CPD-17413 SMILE CCC\C=C\C\C=C/CCCCCCCC([*])=O C16H27O 0 Marvin 26.1 7 2026-09-18 +CPD-17414 SMILE CCC\C=C\C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17414 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6+,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17414 InChIKey CQXSJFXWARGOBE-DIBTWYIESA-I Marvin 26.1 7 2026-09-18 +CPD-17416 SMILE Oc1ccc(C[C@@H]2[NH+]=C([O-])[C@H](Cc3ccccc3)N=C2[O-])cc1 C18H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17416 InChI InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/p-1/t15-,16-/m0/s1 C18H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17416 InChIKey GRWVBLRIPRGGPD-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 +CPD-17417 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17417 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,9+,10-,11+,12-,15+,16+/m0/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17417 InChIKey VKHDHBRVNAFECC-IHOWYTHKSA-L Marvin 26.1 7 2026-09-18 +CPD-17418 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17418 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,9+,10+,11+,12-,15+,16+/m0/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17418 InChIKey VKHDHBRVNAFECC-HXLDVYMXSA-L Marvin 26.1 7 2026-09-18 +CPD-17419 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17419 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,8+,9+,10+,11+,12-,15+,16+/m0/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17419 InChIKey IBBSXCVDMZXESE-OJJATVERSA-L Marvin 26.1 7 2026-09-18 +CPD-17420 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 +CPD-17420 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 +CPD-17420 InChIKey QQPPQQNYVDYNAA-VKTWQGKFSA-N Marvin 26.1 7 2026-09-18 +CPD-17421 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 +CPD-17421 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 +CPD-17421 InChIKey QQPPQQNYVDYNAA-QJZSHHPBSA-N Marvin 26.1 7 2026-09-18 +CPD-17422 SMILE 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InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/p-1/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1 C32H37N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17429 InChIKey PSEVHIVYAHBJDR-HMIIDTQCSA-M Marvin 26.1 7 2026-09-18 +CPD-17430 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O C32H35N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17430 InChI InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/p-1/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1 C32H35N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17430 InChIKey XSYISNGSIFFBMR-YGCMOINNSA-M Marvin 26.1 7 2026-09-18 +CPD-17431 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\CC\C=C\C2=O)[C@@H]2O[C@]12C C32H37N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17431 InChI InChI=1S/C32H38N2O3/c1-19-10-5-8-15-27(35)32-24(13-9-11-20(2)16-19)29-31(4,37-29)21(3)28(32)26(34-30(32)36)17-22-18-33-25-14-7-6-12-23(22)25/h6-9,12-16,18,20-21,24,26,28-29,33H,5,10-11,17H2,1-4H3,(H,34,36)/p-1/b13-9+,15-8+,19-16+/t20-,21-,24-,26-,28-,29-,31+,32+/m0/s1 C32H37N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17431 InChIKey WDTVRLZSWNFOOH-CTQYYNJESA-M Marvin 26.1 7 2026-09-18 +CPD-17432 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C\C2=O)[C@@H]2O[C@]12C C32H37N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17432 InChI InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24-25,27-29,33,35,37H,8,15H2,1-4H3,(H,34,38)/p-1/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,25-,27-,28+,29-,31+,32+/m0/s1 C32H37N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17432 InChIKey SRTKOCMGVNIWFH-AHUHYEDWSA-M Marvin 26.1 7 2026-09-18 +CPD-17433 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@@H]2O[C@]12C C32H35N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17433 InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/p-1/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1 C32H35N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17433 InChIKey OUMWCYMRLMEZJH-VOXRAUTJSA-M Marvin 26.1 7 2026-09-18 +CPD-17434 SMILE 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2026-09-18 +CPD-17439 InChI InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-4/t7?,8-,9-/m0/s1 C14H19N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-17439 InChIKey JQWABENXVMJJMW-NPPUSCPJSA-J Marvin 26.1 7 2026-09-18 +CPD-17440 SMILE CCCCS(=O)C[C@H]([NH3+])C([O-])=O C7H15NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-17440 InChI InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1 C7H15NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-17440 InChIKey CBFHOPPJBYHALQ-RLWMBFFFSA-N Marvin 26.1 7 2026-09-18 +CPD-17441 SMILE C\C=C\CCS(=O)C[C@H]([NH3+])C([O-])=O C8H15NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-17441 InChI InChI=1S/C8H15NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11)/b3-2+/t7-,13?/m0/s1 C8H15NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-17441 InChIKey DQSWMMDCLPVZJS-RGGNMXCMSA-N Marvin 26.1 7 2026-09-18 +CPD-17442 SMILE CCCCSO C4H10OS 0 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +CPD-17445 InChI InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 C2H6OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17445 InChIKey RRGUMJYEQDVBFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17446 SMILE CCSS(=O)CC C4H10OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17446 InChI InChI=1S/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3 C4H10OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17446 InChIKey FIWQKOIUXFENIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17447 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-17447 InChI InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-17447 InChIKey UPCDLBPYWXOCOK-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 +CPD-17449 SMILE [*]NC(=C)C([*])=O C3H3NO 0 Marvin 26.1 7 2026-09-18 +CPD-17450 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17450 InChI 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InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1/t6-,7+/m1/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17512 InChIKey ABMPOYCAXJZJJB-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 +CPD-17515 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17515 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17515 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +CPD-17516 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C20H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17516 InChI InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C20H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17516 InChIKey YUGKGSBEHZYJDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17517 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-17517 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-17517 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17518 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC([O-])=N)C(=O)C(N)=C(C)C1=O C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17518 InChI InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/p-1/t6-,7+,13+,15-/m1/s1 C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 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-1 Marvin 26.1 7 2026-09-18 +CPD-17521 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t7-,8-,14-,16+,18?/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17521 InChIKey UZUUQCBCWDBYCG-DQRAMIIBSA-M Marvin 26.1 7 2026-09-18 +CPD-17522 SMILE CN1[C@H]2CN3C4=C([C@H](COC([O-])=N)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17522 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t6-,7-,13-,15+,17?/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17522 InChIKey SSPKMGDJOCSPSC-YBQQBMQWSA-L Marvin 26.1 7 2026-09-18 +CPD-17523 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-17524 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17524 InChI InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-120(105,106)107)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4)84(72(64-93)113-87)117-121(108,109)119-89-83(104)81(102)71(90)65-110-89/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-4/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1 C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17524 InChIKey AIDCPEIJXINNKW-MVRMDACESA-J Marvin 26.1 7 2026-09-18 +CPD-17525 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])C(=O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +CPD-17525 InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 +CPD-17525 InChIKey WKNFBFHAYANQHF-QNSRRSNQSA-I Marvin 26.1 7 2026-09-18 +CPD-17526 SMILE CC[C@H]1C[C@@]1([NH3+])C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17526 InChI InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17526 InChIKey RLHIWMRQDUCBDO-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 +CPD-17527 SMILE O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-17527 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-17527 InChIKey WBHJALJLPRKCBI-MVIOUDGNSA-L Marvin 26.1 7 2026-09-18 +CPD-17528 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-18 +CPD-17528 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-18 +CPD-17528 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-18 +CPD-17529 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C25H43NO21P -1 Marvin 26.1 7 2026-09-18 +CPD-17529 InChI InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO21P -1 Marvin 26.1 7 2026-09-18 +CPD-17529 InChIKey VXXDSQWLTKKGLO-UGEKTDRHSA-M Marvin 26.1 7 2026-09-18 +CPD-17530 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-18 +CPD-17530 InChI 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C9H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17531 InChI InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1 C9H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17531 InChIKey YMLXTGCTHGQQKS-TXXZRHAASA-N Marvin 26.1 7 2026-09-18 +CPD-17534 SMILE [NH3+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C7H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-17534 InChI InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/t4-,5+,6-,7-/m0/s1 C7H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-17534 InChIKey XPHOBMULWMGEBA-VZFHVOOUSA-O Marvin 26.1 7 2026-09-18 +CPD-17535 SMILE CC([O-])=NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O C9H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17535 InChI InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/p-1/t7-,8+,9-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-17535 InChIKey JYYJQJKNUQRQSW-YIZRAAEISA-M Marvin 26.1 7 2026-09-18 +CPD-17536 SMILE O[C@@H]1CC[C@@H](CC(=O)C([O-])=O)[C@H]2O[C@@H]12 C9H11O5 -1 Marvin 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COc1cc(cc(OC)c1OP([O-])([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 C29H31O16P -2 Marvin 26.1 7 2026-09-18 +CPD-17609 InChI InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/p-2/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1 C29H31O16P -2 Marvin 26.1 7 2026-09-18 +CPD-17609 InChIKey LIQODXNTTZAGID-OCBXBXKTSA-L Marvin 26.1 7 2026-09-18 +CPD-17610 SMILE Oc1ccc(\C=C\COC(=O)\C=C\c2ccc(O)cc2)cc1 C18H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-17610 InChI InChI=1S/C18H16O4/c19-16-8-3-14(4-9-16)2-1-13-22-18(21)12-7-15-5-10-17(20)11-6-15/h1-12,19-20H,13H2/b2-1+,12-7+ C18H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-17610 InChIKey AMABNLPAOLRCOD-BRPQVOEQSA-N Marvin 26.1 7 2026-09-18 +CPD-17611 SMILE COc1ccc(cc1O)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C22H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-17611 InChI InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-17611 InChIKey WACBUPFEGWUGPB-MIUGBVLSSA-N Marvin 26.1 7 2026-09-18 +CPD-17612 SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H34NO2 1 Marvin 26.1 7 2026-09-18 +CPD-17612 InChI InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h8-11,14-15,17-18,20-21H,2-7,12-13,16,19H2,1H3/p+1/b9-8+,11-10+,15-14+/t17-,18+/m0/s1 C18H34NO2 1 Marvin 26.1 7 2026-09-18 +CPD-17612 InChIKey PZVYDNWEQXJZPQ-IYAOGOEGSA-O Marvin 26.1 7 2026-09-18 +CPD-17614 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17614 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17614 InChIKey RIGGEAZDTKMXSI-MEBVTJQTSA-M Marvin 26.1 7 2026-09-18 +CPD-17615 SMILE CCCCC\C=C/C=C\C=C\CCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17615 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8-,11-10+ C18H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17615 InChIKey DQGMPXYVZZCNDQ-ZUHOWUEJSA-M Marvin 26.1 7 2026-09-18 +CPD-17616 SMILE Oc1ccc2C=C(COc2c1)c1cc2OCOc2cc1O C16H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-17616 InChI InChI=1S/C16H12O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-6,17-18H,7-8H2 C16H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-17616 InChIKey NSLWGXNKAGTHTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17617 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C16H31O5P -2 Marvin 26.1 7 2026-09-18 +CPD-17617 InChI InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)/p-2 C16H31O5P -2 Marvin 26.1 7 2026-09-18 +CPD-17617 InChIKey KUIJPSLAGAQZTC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-17618 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCO C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17618 InChI InChI=1S/C31H54N7O18P3S/c1-31(2,26(43)29(44)34-12-11-21(40)33-13-15-60-22(41)10-8-6-4-3-5-7-9-14-39)17-53-59(50,51)56-58(48,49)52-16-20-25(55-57(45,46)47)24(42)30(54-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,39,42-43H,3-17H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17618 InChIKey UHIMVRQSLLJWIA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-17619 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCO C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17619 InChI InChI=1S/C33H58N7O18P3S/c1-33(2,28(45)31(46)36-14-13-23(42)35-15-17-62-24(43)12-10-8-6-4-3-5-7-9-11-16-41)19-55-61(52,53)58-60(50,51)54-18-22-27(57-59(47,48)49)26(44)32(56-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,41,44-45H,3-19H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17619 InChIKey ZCRRHZUCLLDPCW-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +CPD-17620 SMILE CC(O)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17620 InChI InChI=1S/C33H58N7O18P3S/c1-21(41)11-9-7-5-4-6-8-10-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17620 InChIKey LIXAVWPCNSUWJN-XIRPNGCASA-I Marvin 26.1 7 2026-09-18 +CPD-17621 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCO C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17621 InChI InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17621 InChIKey ROZGNNDROQHXPF-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +CPD-17623 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCC=O C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17623 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,22,26-28,32-34,38,50-51H,5-21,23-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17623 InChIKey WHOASQMNRGOGJB-UTNXWDCOSA-I Marvin 26.1 7 2026-09-18 +CPD-17624 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCC([O-])=O C39H60N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-17624 InChI InChI=1S/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-6/b4-3-/t27-,32-,33-,34+,38-/m1/s1 C39H60N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-17624 InChIKey IISWKVFHQLAOMW-BTFUZUOASA-H Marvin 26.1 7 2026-09-18 +CPD-17626 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC=O C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17626 InChI InChI=1S/C37H64N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h20,24-26,30-32,36,48-49H,3-19,21-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17626 InChIKey FJKMKPYVZHRPAP-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +CPD-17627 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCC(O)CCCCCCO C37H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17627 InChI InChI=1S/C37H66N7O19P3S/c1-37(2,32(50)35(51)40-17-16-27(47)39-18-20-67-28(48)15-11-6-4-3-5-9-13-25(46)14-10-7-8-12-19-45)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(49)36(61-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45-46,49-50H,3-22H2,1-2H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/t25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17627 InChIKey TVGWWABLGLVNFY-QTFKDKGUSA-I Marvin 26.1 7 2026-09-18 +CPD-17628 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC(O)C(O)CCCCCCCCO C39H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17628 InChI InChI=1S/C39H70N7O20P3S/c1-39(2,23-63-69(60,61)66-68(58,59)62-22-28-33(65-67(55,56)57)32(52)38(64-28)46-25-45-31-35(40)43-24-44-36(31)46)34(53)37(54)42-18-17-29(50)41-19-21-70-30(51)16-12-8-5-7-11-15-27(49)26(48)14-10-6-3-4-9-13-20-47/h24-28,32-34,38,47-49,52-53H,3-23H2,1-2H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17628 InChIKey NBFTXIOKWVZLKJ-DSQVJIAFSA-I Marvin 26.1 7 2026-09-18 +CPD-17629 SMILE CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17629 InChI InChI=1S/C39H70N7O19P3S/c1-4-5-6-7-9-12-15-26(47)27(48)16-13-10-8-11-14-17-30(50)69-21-20-41-29(49)18-19-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,47-48,51-52H,4-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/t26-,27+,28+,32+,33+,34-,38+/m0/s1 C39H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17629 InChIKey BYAKZEMVZLSFMS-OQQBBSOTSA-I Marvin 26.1 7 2026-09-18 +CPD-1763 SMILE C[C@@H]1CC[C@H]2C(C)=C[C@@H]3CC(C)(C)C[C@]123 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-1763 InChI InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-1763 InChIKey YGIVIHRLDOVJLL-GUIRCDHDSA-N Marvin 26.1 7 2026-09-18 +CPD-17630 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC1OC1CCCCCCCCO C39H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17630 InChI InChI=1S/C39H68N7O19P3S/c1-39(2,23-61-68(58,59)65-67(56,57)60-22-28-33(64-66(53,54)55)32(50)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46)34(51)37(52)42-18-17-29(48)41-19-21-69-30(49)16-12-8-5-7-11-15-27-26(62-27)14-10-6-3-4-9-13-20-47/h24-28,32-34,38,47,50-51H,3-23H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17630 InChIKey CVWDAEJIOIJLLG-DSQVJIAFSA-I Marvin 26.1 7 2026-09-18 +CPD-17631 SMILE CCCCCCCCC1OC1CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17631 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-9-12-15-26-27(61-26)16-13-10-8-11-14-17-30(48)68-21-20-41-29(47)18-19-42-37(51)34(50)39(2,3)23-60-67(57,58)64-66(55,56)59-22-28-33(63-65(52,53)54)32(49)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,49-50H,4-23H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17631 InChIKey SAXYUMUSZQUJMZ-DSQVJIAFSA-I Marvin 26.1 7 2026-09-18 +CPD-17633 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC=O C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17633 InChI InChI=1S/C43H76N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h26,30-32,36-38,42,54-55H,3-25,27-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17633 InChIKey DROSANFEMLESIE-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 +CPD-17635 SMILE CC[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-17635 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14-,17-,18-,19+,23-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-17635 InChIKey VUGZQVCBBBEZQE-XGVFZYDCSA-H Marvin 26.1 7 2026-09-18 +CPD-17637 SMILE CCCCCC(O)CCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17637 InChI InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17637 InChIKey BNWKMHUFFKDAMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17638 SMILE CCCCCC(O)CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17638 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-7-10-21(41)11-8-6-9-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17638 InChIKey RXEDUSGPUQQZEW-XIRPNGCASA-I Marvin 26.1 7 2026-09-18 +CPD-17639 SMILE [O-]C(=O)CCCCCCCCCC=C C12H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17639 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/p-1 C12H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17639 InChIKey GZZPOFFXKUVNSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17640 SMILE OCCCCCCCCCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17640 InChI InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17640 InChIKey VLHZUYUOEGBBJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17641 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCO C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17641 InChI InChI=1S/C39H70N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,47,50-51H,3-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17641 InChIKey WMNWNRKMANJLHY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +CPD-17642 SMILE OCCCCCCCCCCCCCCCCO C16H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-17642 InChI InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 C16H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-17642 InChIKey GJBXIPOYHVMPQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17643 SMILE OCCCCCCCCCCCCCCCCCCO C18H38O2 0 Marvin 26.1 7 2026-09-18 +CPD-17643 InChI InChI=1S/C18H38O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-18H2 C18H38O2 0 Marvin 26.1 7 2026-09-18 +CPD-17643 InChIKey LUUFSCNUZAYHAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17644 SMILE OCCCCCCCC\C=C/CCCCCCCCO C18H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-17644 InChI InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,19-20H,3-18H2/b2-1- C18H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-17644 InChIKey XUSRQFSIUJWCKT-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +CPD-17645 SMILE CCCCCC(O)CCCCCC(=O)CC1=CC(O)=CC(=O)O1 C18H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-17645 InChI InChI=1S/C18H28O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-14,19,21H,2-11H2,1H3 C18H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-17645 InChIKey RGRXEJAZCMLORS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17646 SMILE CCCCCC(O)CCCCCC(O)CC1=CC(O)=CC(=O)O1 C18H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17646 InChI InChI=1S/C18H30O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-15,19-21H,2-11H2,1H3 C18H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-17646 InChIKey BRNMYGIMJVYGAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17647 SMILE CCCCCC(O)CCCCCCO C12H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-17647 InChI InChI=1S/C12H26O2/c1-2-3-6-9-12(14)10-7-4-5-8-11-13/h12-14H,2-11H2,1H3 C12H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-17647 InChIKey WFTBVPNDDYMTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17650 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)CCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-17650 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-17650 InChIKey JCRCKXUPYKELBT-QQGJMDNJSA-N Marvin 26.1 7 2026-09-18 +CPD-17651 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)=CCC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-17651 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-25,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-17651 InChIKey MYDXTOWWAMRZLU-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 +CPD-17652 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-17652 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-17652 InChIKey RONAGRFBGGXGHB-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 +CPD-17653 SMILE OCCCCCCCC(O)CCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17653 InChI InChI=1S/C16H32O4/c17-14-10-6-2-4-8-12-15(18)11-7-3-1-5-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17653 InChIKey XSIHTLJPWOWWPE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17655 SMILE OC(C([O-])=O)c1cccc(O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17655 InChI InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17655 InChIKey OLSDAJRAVOVKLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17656 SMILE COc1ccccc1C(O)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17656 InChI InChI=1S/C9H10O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17656 InChIKey HNYBRPOTLDAYRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17658 SMILE COc1ccc(cc1O)C(O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17658 InChI InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17658 InChIKey PXMUSCHKJYFZFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17659 SMILE CC[C@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17659 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17659 InChIKey AGPKZVBTJJNPAG-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 +CPD-17660 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@H](O)C1(C)C C40H52O3 0 Marvin 26.1 7 2026-09-18 +CPD-17660 InChI InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1 C40H52O3 0 Marvin 26.1 7 2026-09-18 +CPD-17660 InChIKey PTEUYSBQIGCBQB-RWADNKMLSA-N Marvin 26.1 7 2026-09-18 +CPD-17661 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@H](O)C1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-18 +CPD-17661 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)26-38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38-/m0/s1 C40H52O4 0 Marvin 26.1 7 2026-09-18 +CPD-17661 InChIKey UWWXORBDIRGAHF-VKJKSYSSSA-N Marvin 26.1 7 2026-09-18 +CPD-17662 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)[C@H](O)C1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-18 +CPD-17662 InChI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33?,37?,38-/m0/s1 C40H54O4 0 Marvin 26.1 7 2026-09-18 +CPD-17662 InChIKey GCRJKTDIGQEUQY-BNIOOLKBSA-N Marvin 26.1 7 2026-09-18 +CPD-17663 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)[C@H](O)C1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-18 +CPD-17663 InChI InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34?,36?,37-,38-/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-18 +CPD-17663 InChIKey XJWXMPXLYUAWJI-YMLYSDQZSA-N Marvin 26.1 7 2026-09-18 +CPD-17664 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C C40H52O6 0 Marvin 26.1 7 2026-09-18 +CPD-17664 InChI InChI=1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1 C40H52O6 0 Marvin 26.1 7 2026-09-18 +CPD-17664 InChIKey YKKUKLUVLWQEBJ-RWLMSABTSA-N Marvin 26.1 7 2026-09-18 +CPD-17665 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)[C@H](O)C1(C)C C40H52O5 0 Marvin 26.1 7 2026-09-18 +CPD-17665 InChI InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1 C40H52O5 0 Marvin 26.1 7 2026-09-18 +CPD-17665 InChIKey FHWKCLRYHASIMG-JXBZEQIMSA-N Marvin 26.1 7 2026-09-18 +CPD-17666 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1OP([O-])([O-])=O C18H38N4O13P 1 Marvin 26.1 7 2026-09-18 +CPD-17666 InChI InChI=1S/C18H37N4O13P/c1-22-10-7(24)4-31-18(16(10)35-36(28,29)30)34-15-6(20)2-5(19)14(13(15)27)33-17-9(21)12(26)11(25)8(3-23)32-17/h5-18,22-27H,2-4,19-21H2,1H3,(H2,28,29,30)/p+1/t5-,6+,7+,8+,9+,10-,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H38N4O13P 1 Marvin 26.1 7 2026-09-18 +CPD-17666 InChIKey PXSUGBVAGZNENQ-RXPIPMLDSA-O Marvin 26.1 7 2026-09-18 +CPD-17667 SMILE Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 C17H14N2 0 Marvin 26.1 7 2026-09-18 +CPD-17667 InChI InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-18 +CPD-17667 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17670 SMILE O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-17670 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-17670 InChIKey QUURPCHWPQNNGL-FONMRSAGSA-L Marvin 26.1 7 2026-09-18 +CPD-17672 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O C48H70O7 0 Marvin 26.1 7 2026-09-18 +CPD-17672 InChI InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1 C48H70O7 0 Marvin 26.1 7 2026-09-18 +CPD-17672 InChIKey YNIWMLHSONPLJN-DKXBYFALSA-N Marvin 26.1 7 2026-09-18 +CPD-17673 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O C48H70O6 0 Marvin 26.1 7 2026-09-18 +CPD-17673 InChI InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1 C48H70O6 0 Marvin 26.1 7 2026-09-18 +CPD-17673 InChIKey BLYISYDKTSMYSK-GKZFAFHHSA-N Marvin 26.1 7 2026-09-18 +CPD-17674 SMILE C\C(=N/NC(=O)c1ccc(O)cc1)c1ccccc1 C15H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17674 InChI InChI=1S/C15H14N2O2/c1-11(12-5-3-2-4-6-12)16-17-15(19)13-7-9-14(18)10-8-13/h2-10,18H,1H3,(H,17,19)/b16-11+ C15H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17674 InChIKey UJUZNAWMLQZDEK-LFIBNONCSA-N Marvin 26.1 7 2026-09-18 +CPD-17675 SMILE C\C(=N/N)c1ccccc1 C8H10N2 0 Marvin 26.1 7 2026-09-18 +CPD-17675 InChI InChI=1S/C8H10N2/c1-7(10-9)8-5-3-2-4-6-8/h2-6H,9H2,1H3/b10-7+ C8H10N2 0 Marvin 26.1 7 2026-09-18 +CPD-17675 InChIKey LEXOZHHIDPMMAC-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 +CPD-17676 SMILE Cc1cc(no1)C(=O)NNCc1ccccc1 C12H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-17676 InChI InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) C12H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-17676 InChIKey XKFPYPQQHFEXRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17677 SMILE [NH3+]C1CC1c1ccccc1 C9H12N 1 Marvin 26.1 7 2026-09-18 +CPD-17677 InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1 C9H12N 1 Marvin 26.1 7 2026-09-18 +CPD-17677 InChIKey AELCINSCMGFISI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-17678 SMILE [NH3+][C@@H]1C[C@H]1c1ccccc1 C9H12N 1 Marvin 26.1 7 2026-09-18 +CPD-17678 InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1 C9H12N 1 Marvin 26.1 7 2026-09-18 +CPD-17678 InChIKey AELCINSCMGFISI-DTWKUNHWSA-O Marvin 26.1 7 2026-09-18 +CPD-17679 SMILE [NH3+][C@H]1C[C@@H]1c1ccccc1 C9H12N 1 Marvin 26.1 7 2026-09-18 +CPD-17679 InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m1/s1 C9H12N 1 Marvin 26.1 7 2026-09-18 +CPD-17679 InChIKey AELCINSCMGFISI-BDAKNGLRSA-O Marvin 26.1 7 2026-09-18 +CPD-17680 SMILE C\C=N\N(C)C=O C4H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-17680 InChI InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+ C4H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-17680 InChIKey IMAGWKUTFZRWSB-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +CPD-17681 SMILE CN(N)C=O C2H6N2O 0 Marvin 26.1 7 2026-09-18 +CPD-17681 InChI InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 C2H6N2O 0 Marvin 26.1 7 2026-09-18 +CPD-17681 InChIKey RSFOTOSOKJMMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17682 SMILE CNN CH6N2 0 Marvin 26.1 7 2026-09-18 +CPD-17682 InChI InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 CH6N2 0 Marvin 26.1 7 2026-09-18 +CPD-17682 InChIKey HDZGCSFEDULWCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17683 SMILE OC(=N)c1ccccc1 C7H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-17683 InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-17683 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17684 SMILE NC(=O)c1ccc(O)cc1 C7H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17684 InChI InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10) C7H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17684 InChIKey QXSAKPUBHTZHKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17685 SMILE NNC(=O)c1ccc(O)cc1 C7H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17685 InChI InChI=1S/C7H8N2O2/c8-9-7(11)5-1-3-6(10)4-2-5/h1-4,10H,8H2,(H,9,11) C7H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-17685 InChIKey ZMZGIVVRBMFZSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17686 SMILE [O-]C(=O)CCCC=C C6H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17686 InChI InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8)/p-1 C6H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17686 InChIKey XUDOZULIAWNMIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17687 SMILE CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 C16H22ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-17687 InChI InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 C16H22ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-17687 InChIKey PXMNMQRDXWABCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17688 SMILE C\C(\C=C\[C@@]1(O)C(CO)=CC(=O)CC1(C)C)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17688 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 +CPD-17688 InChIKey ZGHRCSAIMSBFLK-IQSISOBESA-M Marvin 26.1 7 2026-09-18 +CPD-17689 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC#CBr)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H35BrClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17689 InChI InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/p-1/b9-6+,23-20+,24-19+/t21?,22-/m0/s1 C27H35BrClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17689 InChIKey NAIKIJSSBJHCBL-VIPNTUGYSA-M Marvin 26.1 7 2026-09-18 +CPD-17690 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC#C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H36ClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17690 InChI InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/p-1/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C27H36ClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17690 InChIKey KZVHAGNFWJIOMX-YIEYWENTSA-M Marvin 26.1 7 2026-09-18 +CPD-17691 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC=C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H38ClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17691 InChI InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/p-1/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C27H38ClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17691 InChIKey PRVBXXHHHXSICY-YIEYWENTSA-M Marvin 26.1 7 2026-09-18 +CPD-17692 SMILE COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C([O-])=N)cc1 C40H55N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17692 InChI InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47)/p-2/t27?,28?,29-,30-,34-,35-/m0/s1 C40H55N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17692 InChIKey BRWIYXLUWTZWGU-PBQPNXEGSA-L Marvin 26.1 7 2026-09-18 +CPD-17693 SMILE [O-]C(=O)CCCC#C C6H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17693 InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)/p-1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-17693 InChIKey VPFMEXRVUOPYRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17694 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC=C C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17694 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4,14-16,20-22,26,37-38H,1,5-13H2,2-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17694 InChIKey XJYWAWGKEAAUIX-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +CPD-17696 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 +CPD-17696 InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 +CPD-17696 InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-O Marvin 26.1 7 2026-09-18 +CPD-17697 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +CPD-17697 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +CPD-17697 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-18 +CPD-17698 SMILE COc1cc(\C=C\C(\O)=N\CCCC[NH2+]CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C29H39N3O8 0 Marvin 26.1 7 2026-09-18 +CPD-17698 InChI InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+ C29H39N3O8 0 Marvin 26.1 7 2026-09-18 +CPD-17698 InChIKey PMOOGLRNGWRADJ-GFULKKFKSA-N Marvin 26.1 7 2026-09-18 +CPD-17699 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCC[NH2+]CCC\N=C(/[O-])\C=C\c1ccc(O)cc1 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-17699 InChI InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ C25H31N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-17699 InChIKey QYBCBMVQSCJMSA-VOMDNODZSA-N Marvin 26.1 7 2026-09-18 +CPD-177 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17700 SMILE [NH3+][C@@H](CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12)C([O-])=O C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 +CPD-17700 InChI InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 +CPD-17700 InChIKey BAQMYDQNMFBZNA-MNXVOIDGSA-N Marvin 26.1 7 2026-09-18 +CPD-17701 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O C12H15NO19S3 -4 Marvin 26.1 7 2026-09-18 +CPD-17701 InChI InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1 C12H15NO19S3 -4 Marvin 26.1 7 2026-09-18 +CPD-17701 InChIKey LRPGJWKAYQRIAQ-NODFLXBDSA-J Marvin 26.1 7 2026-09-18 +CPD-17702 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C12H17NO13S -2 Marvin 26.1 7 2026-09-18 +CPD-17702 InChI InChI=1S/C12H19NO13S/c14-2-5-9(8(17)6(11(20)24-5)13-27(21,22)23)26-12-7(16)3(15)1-4(25-12)10(18)19/h1,3,5-9,11-17,20H,2H2,(H,18,19)(H,21,22,23)/p-2/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1 C12H17NO13S -2 Marvin 26.1 7 2026-09-18 +CPD-17702 InChIKey BWLVBDNSYNAYLV-NODFLXBDSA-L Marvin 26.1 7 2026-09-18 +CPD-17703 SMILE COC\C=C\c1ccc(O)c(OC)c1 C11H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-17703 InChI InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+ C11H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-17703 InChIKey SBENKNZHVXGNTP-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +CPD-17704 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17704 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-17704 InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 +CPD-17705 SMILE OC1OC(=C[C@H](O)[C@@H]1O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17705 InChI InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4-,6?/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17705 InChIKey IAKKJSVSFCTLRY-CXNXMFLNSA-M Marvin 26.1 7 2026-09-18 +CPD-17706 SMILE O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-18 +CPD-17706 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16-,17+,18-/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-18 +CPD-17706 InChIKey OJSLFVXSYWEYPC-JKDSQNFWSA-K Marvin 26.1 7 2026-09-18 +CPD-17707 SMILE O[C@@H]1OC([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-17707 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-17707 InChIKey LLVVMXFNKAHVEZ-SJJWUPISSA-L Marvin 26.1 7 2026-09-18 +CPD-17708 SMILE O[C@@H]1O[C@@H]([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-17708 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8-,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-17708 InChIKey LLVVMXFNKAHVEZ-RFLUTDSNSA-L Marvin 26.1 7 2026-09-18 +CPD-17709 SMILE O[C@@H]1O[C@H]([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-17709 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 +CPD-17709 InChIKey LLVVMXFNKAHVEZ-XSQSUDTOSA-L Marvin 26.1 7 2026-09-18 +CPD-1771 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-1771 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-1771 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +CPD-17711 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C52H76N7O16 -5 Marvin 26.1 7 2026-09-18 +CPD-17711 InChI InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/p-5/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1 C52H76N7O16 -5 Marvin 26.1 7 2026-09-18 +CPD-17711 InChIKey FAUOJMHVEYMQQG-HVYQDZECSA-I Marvin 26.1 7 2026-09-18 +CPD-17712 SMILE [O-]C1=[NH+][C-]2C([O-])=[NH+]C(=[NH2+])NC2=NC1 C6H7N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-17712 InChI InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h9,12H,1H2,(H3,7,8,10,11,13) C6H7N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-17712 InChIKey XMGJAINNZGPNJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17713 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 +CPD-17713 InChI InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 +CPD-17713 InChIKey GSYQGRODWXMUOO-GYBHJADLSA-K Marvin 26.1 7 2026-09-18 +CPD-17714 SMILE O[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 +CPD-17714 InChI InChI=1S/C12H19NO16S2/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 +CPD-17714 InChIKey ZUXXVUFLLSQMNG-GYBHJADLSA-K Marvin 26.1 7 2026-09-18 +CPD-1772 SMILE [NH3+]CC=O C2H6NO 1 Marvin 26.1 7 2026-09-18 +CPD-1772 InChI InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C2H6NO 1 Marvin 26.1 7 2026-09-18 +CPD-1772 InChIKey LYIIBVSRGJSHAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-17722 SMILE C[C@H]1C[NH2+][C@@H](C1)C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17722 InChI InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17722 InChIKey KKJQZEWNZXRJFG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 +CPD-17723 SMILE C[C@@H](CO)C[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17723 InChI InChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17723 InChIKey SDCAQJCTUOFAKD-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 +CPD-17724 SMILE C[C@H](C[C@H]([NH3+])C([O-])=O)C(O)O C6H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17724 InChI InChI=1S/C6H13NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4+/m1/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17724 InChIKey XUCOLQITPSNBGF-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +CPD-17725 SMILE C[C@@H]1C[C@H](N=C1)C([O-])=O C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-17725 InChI InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/p-1/t4-,5+/m1/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-17725 InChIKey GSYWFASSLUGNSS-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +CPD-17726 SMILE Oc1ccc(CC(O)(CC([O-])=O)C([O-])=O)cc1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17726 InChI InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17726 InChIKey XLGKDRSWPCQYAB-NSHDSACASA-L Marvin 26.1 7 2026-09-18 +CPD-17727 SMILE O[C@H]([C@H](Cc1ccc(O)cc1)C([O-])=O)C([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17727 InChI InChI=1S/C11H12O6/c12-7-3-1-6(2-4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9,12-13H,5H2,(H,14,15)(H,16,17)/p-2/t8-,9+/m0/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17727 InChIKey HEBRDBXKSZUFPH-DTWKUNHWSA-L Marvin 26.1 7 2026-09-18 +CPD-17728 SMILE Oc1ccc(CCC(=O)C([O-])=O)cc1 C10H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17728 InChI InChI=1S/C10H10O4/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,11H,3,6H2,(H,13,14)/p-1 C10H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17728 InChIKey OZEGCCCPLQVTEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17729 SMILE [NH3+][C@@H](CCc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17729 InChI InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17729 InChIKey LOOZZTFGSTZNRX-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-17730 SMILE [NH3+][C@@H]([C@@H](O)Cc1ccc(O)cc1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17730 InChI InChI=1S/C10H13NO4/c11-9(10(14)15)8(13)5-6-1-3-7(12)4-2-6/h1-4,8-9,12-13H,5,11H2,(H,14,15)/t8-,9-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-17730 InChIKey IRLFMJGPFKJRHJ-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +CPD-17731 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C28H44N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-17731 InChI InChI=1S/C28H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h6-7,9-10,19-21,24-25,28,35-36H,2-5,8,11-18H2,1H3,(H,37,38)(H2,29,30,31)/b7-6-,10-9-/t21-,24-,25-,28-/m1/s1 C28H44N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-17731 InChIKey QVDHMNHQFWWZID-XXLPZNOGSA-N Marvin 26.1 7 2026-09-18 +CPD-17732 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +CPD-17733 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C37H67N5O10PS 1 Marvin 26.1 7 2026-09-18 +CPD-17734 SMILE CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C49H67N7O17 -4 Marvin 26.1 7 2026-09-18 +CPD-17734 InChI InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/p-4/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1 C49H67N7O17 -4 Marvin 26.1 7 2026-09-18 +CPD-17734 InChIKey ZKZKCEAHVFVZDJ-MTUMARHDSA-J Marvin 26.1 7 2026-09-18 +CPD-17735 SMILE CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C58H69N7O17 -4 Marvin 26.1 7 2026-09-18 +CPD-17735 InChI InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/p-4/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 C58H69N7O17 -4 Marvin 26.1 7 2026-09-18 +CPD-17735 InChIKey JHVAMHSQVVQIOT-MFAJLEFUSA-J Marvin 26.1 7 2026-09-18 +CPD-17736 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](NCC[NH3+])N=C([O-])[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC[NH3+] C52H85N10O15 -3 Marvin 26.1 7 2026-09-18 +CPD-17736 InChI InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/p-3/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 C52H85N10O15 -3 Marvin 26.1 7 2026-09-18 +CPD-17736 InChIKey JYIKNQVWKBUSNH-WVDDFWQHSA-K Marvin 26.1 7 2026-09-18 +CPD-17737 SMILE CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC([O-])=N C56H65N9O23S -6 Marvin 26.1 7 2026-09-18 +CPD-17737 InChI InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/p-6/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 C56H65N9O23S -6 Marvin 26.1 7 2026-09-18 +CPD-17737 InChIKey PIEUQSKUWLMALL-YABMTYFHSA-H Marvin 26.1 7 2026-09-18 +CPD-17738 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C51H76N8O17 -6 Marvin 26.1 7 2026-09-18 +CPD-17738 InChI InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/p-6/t25-,26+,27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1 C51H76N8O17 -6 Marvin 26.1 7 2026-09-18 +CPD-17738 InChIKey DFQUSLQYURJBIT-KGPSKUFKSA-H Marvin 26.1 7 2026-09-18 +CPD-17739 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1CCCN=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)[C@@H](C)O C52H76N7O13 -5 Marvin 26.1 7 2026-09-18 +CPD-17739 InChI InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/p-5/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1 C52H76N7O13 -5 Marvin 26.1 7 2026-09-18 +CPD-17739 InChIKey AWKGNDBMYLFLDS-ORVOSXBPSA-I Marvin 26.1 7 2026-09-18 +CPD-1774 SMILE [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-1774 InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-1774 InChIKey RCCMXKJGURLWPB-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-17740 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)[C@@H](C)O C52H76N7O15 -5 Marvin 26.1 7 2026-09-18 +CPD-17740 InChI InChI=1S/C52H81N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h9-10,12-13,21-24,30-32,35-39,41-45,48,60-65,67,70H,5-8,11,14-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72)/p-5/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38+,39+,41-,42-,43-,44-,45-,48+/m0/s1 C52H76N7O15 -5 Marvin 26.1 7 2026-09-18 +CPD-17740 InChIKey NZZDHXBKVFENNY-YBPCKFEPSA-I Marvin 26.1 7 2026-09-18 +CPD-17741 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H74N6O12PS 1 Marvin 26.1 7 2026-09-18 +CPD-17742 SMILE O[C@@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17742 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17742 InChIKey PMMYEEVYMWASQN-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 +CPD-17743 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H81N7O14PS 1 Marvin 26.1 7 2026-09-18 +CPD-17744 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H92N8O17PS 1 Marvin 26.1 7 2026-09-18 +CPD-17745 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H18O14S -2 Marvin 26.1 7 2026-09-18 +CPD-17745 InChI InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/p-2/t2-,3-,4-,5+,6+,7-,8-,9-,11?,12+/m0/s1 C12H18O14S -2 Marvin 26.1 7 2026-09-18 +CPD-17745 InChIKey LBSDDQJYJWODJH-NVOLGBCMSA-L Marvin 26.1 7 2026-09-18 +CPD-17746 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H99N9O19PS 1 Marvin 26.1 7 2026-09-18 +CPD-17747 SMILE C[C@H]1C[NH2+][C@@H]([C@H]1O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17747 InChI InChI=1S/C6H11NO3/c1-3-2-7-4(5(3)8)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17747 InChIKey COHFSKKGVFGDFH-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +CPD-17748 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H18O14S -2 Marvin 26.1 7 2026-09-18 +CPD-17748 InChI InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/p-2/t2-,3-,4-,5+,6+,7-,8-,9+,11?,12+/m0/s1 C12H18O14S -2 Marvin 26.1 7 2026-09-18 +CPD-17748 InChIKey LBSDDQJYJWODJH-HUWNUUACSA-L Marvin 26.1 7 2026-09-18 +CPD-17749 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C11H19O12S -1 Marvin 26.1 7 2026-09-18 +CPD-17749 InChI InChI=1S/C11H20O12S/c1-3-8(22-11-6(14)5(13)4(12)2-20-11)9(23-24(17,18)19)7(15)10(16)21-3/h3-16H,2H2,1H3,(H,17,18,19)/p-1/t3-,4+,5-,6+,7+,8-,9-,10?,11-/m0/s1 C11H19O12S -1 Marvin 26.1 7 2026-09-18 +CPD-17749 InChIKey XHUMMILEZMVFRA-LTNZHTCXSA-M Marvin 26.1 7 2026-09-18 +CPD-17750 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](C)[C@H](O)[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H108N10O21PS 1 Marvin 26.1 7 2026-09-18 +CPD-17751 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C12H16O13S -2 Marvin 26.1 7 2026-09-18 +CPD-17751 InChI InChI=1S/C12H18O13S/c1-3-8(9(25-26(19,20)21)7(15)11(18)22-3)24-12-6(14)4(13)2-5(23-12)10(16)17/h2-4,6-9,11-15,18H,1H3,(H,16,17)(H,19,20,21)/p-2/t3-,4-,6+,7+,8-,9-,11?,12-/m0/s1 C12H16O13S -2 Marvin 26.1 7 2026-09-18 +CPD-17751 InChIKey YOCWOYORQFBFGS-OUQSQDBLSA-L Marvin 26.1 7 2026-09-18 +CPD-17752 SMILE [O-][N+](=O)c1ccc2oncc2c1 C7H4N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-17752 InChI InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H C7H4N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-17752 InChIKey TWOYWCWKYDYTIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17753 SMILE [O-]c1ccc(cc1C#N)[N+]([O-])=O C7H3N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17753 InChI InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H/p-1 C7H3N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17753 InChIKey MPQNPFJBRPRBFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17755 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-17755 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-10(20)11(7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-17755 InChIKey URUDPLVSVSVLMS-SQXQUMBFSA-L Marvin 26.1 7 2026-09-18 +CPD-17756 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-17756 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-17756 InChIKey SWAAHAFLSKFYKD-SQXQUMBFSA-K Marvin 26.1 7 2026-09-18 +CPD-17757 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-17757 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 +CPD-17757 InChIKey BUJZTFINDCQRGP-ZDLRKIOHSA-K Marvin 26.1 7 2026-09-18 +CPD-17759 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)C3=NC(=O)N=C([O-])C3=Nc2c(O)c1C C27H30N9O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17759 InChI InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1 C27H30N9O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17759 InChIKey RUQAFCODKUVPLP-OKXKTURISA-K Marvin 26.1 7 2026-09-18 +CPD-1776 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-1776 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-1776 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-17760 SMILE O.O.[SeH-].[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H24MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-18 +CPD-17760 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O.H2Se/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-3/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H24MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-18 +CPD-17760 InChIKey HBTFWEJFBKHUKK-MQPNXHJTSA-K Marvin 26.1 7 2026-09-18 +CPD-17761 SMILE CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O C18H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-17761 InChI InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3 C18H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-17761 InChIKey APNQQQRDLMWNLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17762 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H88O3 0 Marvin 26.1 7 2026-09-18 +CPD-17762 InChI InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1 C43H88O3 0 Marvin 26.1 7 2026-09-18 +CPD-17762 InChIKey ISDBCJSGCHUHFI-UMZPFTBHSA-N Marvin 26.1 7 2026-09-18 +CPD-17763 SMILE C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1 C86H172O6 0 Marvin 26.1 7 2026-09-18 +CPD-17763 InChI InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3 C86H172O6 0 Marvin 26.1 7 2026-09-18 +CPD-17763 InChIKey VMHUDYKDOMRJOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17764 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H77O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17764 InChI InChI=1S/C46H80O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-47H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-3/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+/m1/s1 C46H77O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17764 InChIKey WUTGTEBDFLXELE-FJPWGQKQSA-K Marvin 26.1 7 2026-09-18 +CPD-17766 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H94O8P -1 Marvin 26.1 7 2026-09-18 +CPD-17766 InChI InChI=1S/C46H95O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-48H,11-36H2,1-10H3,(H,49,50)/p-1/t39-,40-,41-,42-,43-,44-,45-,46+/m1/s1 C46H94O8P -1 Marvin 26.1 7 2026-09-18 +CPD-17766 InChIKey AFYVWQWWQKSZEV-XOXLRZKWSA-M Marvin 26.1 7 2026-09-18 +CPD-17767 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -1 Marvin 26.1 7 2026-09-18 +CPD-17768 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -1 Marvin 26.1 7 2026-09-18 +CPD-17769 SMILE Oc1c([O-])cc2C(=O)Oc3c(O)c([O-])cc4C(=O)Oc1c2-c34 C14H4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-17769 InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H/p-2 C14H4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-17769 InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-L Marvin 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O[C@@H]1CO[C@@]2(O)C[C@@]34[C@H]5c6c(O[C@@]5(O)C(O)(O)C(O)(O)[C@H]3O[C@@H]12)c(O)c(O)cc6C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@H]1[C@@H]2OC4=O C46H37O32 -1 Marvin 26.1 7 2026-09-18 +CPD-17771 InChI InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/p-1/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 C46H37O32 -1 Marvin 26.1 7 2026-09-18 +CPD-17771 InChIKey VISRMSOIXCRLBK-KEUKPHDASA-M Marvin 26.1 7 2026-09-18 +CPD-17772 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C34H23O22 -1 Marvin 26.1 7 2026-09-18 +CPD-17772 InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-1/t14-,27-,28+,29-,34?/m1/s1 C34H23O22 -1 Marvin 26.1 7 2026-09-18 +CPD-17772 InChIKey IYMHVUYNBVWXKH-ZITZVVOASA-M Marvin 26.1 7 2026-09-18 +CPD-17774 SMILE Oc1cc(C([O-])=O)c(c(O)c1O)-c1c(O)c(O)c(O)cc1C([O-])=O C14H8O10 -2 Marvin 26.1 7 2026-09-18 +CPD-17774 InChI InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)/p-2 C14H8O10 -2 Marvin 26.1 7 2026-09-18 +CPD-17774 InChIKey MFTSECOLKFLUSD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-17775 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@@H]([NH3+])C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C34H48N7O15 -3 Marvin 26.1 7 2026-09-18 +CPD-17775 InChI InChI=1S/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/p-3/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1 C34H48N7O15 -3 Marvin 26.1 7 2026-09-18 +CPD-17775 InChIKey BLKJKIJFNJAQIZ-UMDMRRTDSA-K Marvin 26.1 7 2026-09-18 +CPD-17776 SMILE O[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c(O)c(O)c3-c4c(O)c([O-])c(O)cc4C(=O)O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]2OC(=O)c13 C41H25O26 -1 Marvin 26.1 7 2026-09-18 +CPD-17776 InChI InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/p-1/t11-,31-,34-,35+,36+/m1/s1 C41H25O26 -1 Marvin 26.1 7 2026-09-18 +CPD-17776 InChIKey UDYKDZHZAKSYCO-JLQXGYSZSA-M Marvin 26.1 7 2026-09-18 +CPD-17777 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12 C41H27O26 -1 Marvin 26.1 7 2026-09-18 +CPD-17777 InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/p-1/t19-,33-,34+,35-,41+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 +CPD-17777 InChIKey SWRFKGRMQVLMKA-JIZJWZDPSA-M Marvin 26.1 7 2026-09-18 +CPD-17778 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 +CPD-17778 InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1/t52-,63-,64+,65-,76+/m1/s1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 +CPD-17778 InChIKey LRBQNJMCXXYXIU-PPKXGCFTSA-M Marvin 26.1 7 2026-09-18 +CPD-17779 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c([O-])cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C41H23O26 -3 Marvin 26.1 7 2026-09-18 +CPD-17779 InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-3/t17-,32-,34+,35-,41?/m1/s1 C41H23O26 -3 Marvin 26.1 7 2026-09-18 +CPD-17779 InChIKey OAZHOQDMOPZBMN-RBKPYHMISA-K Marvin 26.1 7 2026-09-18 +CPD-17780 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c(O)cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H30O30 -2 Marvin 26.1 7 2026-09-18 +CPD-17780 InChI 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InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-7,22-24,28-30,34,45-46H,8-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b5-4+,7-6+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17803 InChIKey NJQXLXFLYUSGAZ-NEWXNNIYSA-I Marvin 26.1 7 2026-09-18 +CPD-17804 SMILE CC\C=C\C=C/CCCCCCCCOC(C)=O C16H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-17804 InChI InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6- C16H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-17804 InChIKey RFEQLTBBKNKGGJ-DEQVHDEQSA-N Marvin 26.1 7 2026-09-18 +CPD-17805 SMILE CC\C=C\C=C/CCCCCCCCO C14H26O 0 Marvin 26.1 7 2026-09-18 +CPD-17805 InChI InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,15H,2,7-14H2,1H3/b4-3+,6-5- C14H26O 0 Marvin 26.1 7 2026-09-18 +CPD-17805 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2026-09-18 +CPD-17813 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,16-17,24-26,30-32,36,47-48H,4-6,9-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17813 InChIKey AMSSMXHTRODKSM-FYYFNCOUSA-I Marvin 26.1 7 2026-09-18 +CPD-17814 SMILE CCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17814 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-26,30-32,36,45,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17814 InChIKey SHGDVNGLFXVIAK-BFVORPHASA-I Marvin 26.1 7 2026-09-18 +CPD-17815 SMILE CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17815 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-17815 InChIKey LGTVDWICXIBIOI-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 +CPD-17818 SMILE CCCCCCCCCCCCCCOC(C)=O C16H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-17818 InChI InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3 C16H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-17818 InChIKey IOUUIFSIQMVYKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1782 SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-1782 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-1782 InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17820 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17820 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17820 InChIKey UFPHFKCTOZIAFY-RTRZQXHFSA-L Marvin 26.1 7 2026-09-18 +CPD-17821 SMILE C[C@@H](O)[C@@H](O)[C@@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-17821 InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-17821 InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N Marvin 26.1 7 2026-09-18 +CPD-17822 SMILE C[C@@H]1O[C@H](O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-17822 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-17822 InChIKey FDWRIIDFYSUTDP-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 +CPD-17823 SMILE COC([O-])=N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(C)=O)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)C(=O)C2=C([O-])OC3(C=C(C[C@H](O)[C@H]3\C=C1/C)C=O)C2=O C67H94N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-17823 InChI InChI=1S/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-74,77H,17-22,24-26,28H2,1-13H3,(H,68,78)/p-2/b30-14-,31-23+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1 C67H94N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-17823 InChIKey KAJYHKRSEVHEGX-HCQSHQBASA-L Marvin 26.1 7 2026-09-18 +CPD-17824 SMILE CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2[C@H](C)O[C@H](C[C@H]2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)O[C@@H]2C[C@H](O[C@H]3[C@@H](C)C[C@H](C)[C@@H]4[C@@H]3C=C[C@H]3\C(C)=C/C[C@H](O[C@H]5C[C@@](C)([C@@H](N=C([O-])OC)[C@@H](C)O5)[N+]([O-])=O)\C(C)=C\[C@@H]5C=C(CO)[C@H](C)CC55OC([O-])=C(C5=O)C(=O)[C@@]43C)O[C@@H](C)[C@@H]2O)O[C@H]1C C67H98N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-17824 InChI InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,77H,18-19,22-28H2,1-14H3,(H,68,78)/p-2/b29-15-,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67?/m0/s1 C67H98N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-17824 InChIKey HWLALZIEGGFXKV-DLIYIRNRSA-L Marvin 26.1 7 2026-09-18 +CPD-17825 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H107O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17825 InChI InChI=1S/C65H109O4P/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-69-70(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,65H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3,(H2,66,67,68)/p-2/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H107O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17825 InChIKey URHGJBAZXJTQEQ-RNQKJOTESA-L Marvin 26.1 7 2026-09-18 +CPD-17826 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H99O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17826 InChI InChI=1S/C60H101O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,60H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H99O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17826 InChIKey WNNPQUVAIXAYLP-WJMBIAOQSA-L Marvin 26.1 7 2026-09-18 +CPD-17827 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H91O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17827 InChI InChI=1S/C55H93O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,55H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H91O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17827 InChIKey RDAJYGWFCSPYQE-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 +CPD-17828 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H171O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17828 InChI InChI=1S/C105H173O4P/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-109-110(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3,(H2,106,107,108)/p-2/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H171O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17828 InChIKey SOVXJRFIVXWEMN-INRZVYOCSA-L Marvin 26.1 7 2026-09-18 +CPD-17829 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H163O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17829 InChI InChI=1S/C100H165O4P/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-104-105(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3,(H2,101,102,103)/p-2/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H163O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17829 InChIKey ANYZAZFGBISMDO-MUXRWCLXSA-L Marvin 26.1 7 2026-09-18 +CPD-17830 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H155O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17830 InChI InChI=1S/C95H157O4P/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-99-100(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3,(H2,96,97,98)/p-2/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H155O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17830 InChIKey CARWNZMMHHJJQO-JLBBURDMSA-L Marvin 26.1 7 2026-09-18 +CPD-17831 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H147O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17831 InChI InChI=1S/C90H149O4P/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-94-95(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3,(H2,91,92,93)/p-2/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H147O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17831 InChIKey ARQBBJRACAMIIX-DNHVWNSXSA-L Marvin 26.1 7 2026-09-18 +CPD-17832 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H139O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17832 InChI InChI=1S/C85H141O4P/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-89-90(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3,(H2,86,87,88)/p-2/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H139O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17832 InChIKey FTQRNMYPYFLADB-UJTSAFTQSA-L Marvin 26.1 7 2026-09-18 +CPD-17833 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17833 InChI InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17833 InChIKey BWKNNYLEGLXMHQ-AMBVJARFSA-L Marvin 26.1 7 2026-09-18 +CPD-17834 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H123O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17834 InChI InChI=1S/C75H125O4P/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-79-80(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3,(H2,76,77,78)/p-2/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H123O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17834 InChIKey PIXKESXHOZRUOX-QETGZKJGSA-L Marvin 26.1 7 2026-09-18 +CPD-17835 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H172O 0 Marvin 26.1 7 2026-09-18 +CPD-17835 InChI InChI=1S/C105H172O/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-106/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105-106H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H172O 0 Marvin 26.1 7 2026-09-18 +CPD-17835 InChIKey DDXDDOIRCRPFSR-INRZVYOCSA-N Marvin 26.1 7 2026-09-18 +CPD-17836 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H164O 0 Marvin 26.1 7 2026-09-18 +CPD-17836 InChI InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H164O 0 Marvin 26.1 7 2026-09-18 +CPD-17836 InChIKey KEVPZUBEAUSPNJ-MUXRWCLXSA-N Marvin 26.1 7 2026-09-18 +CPD-17837 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H156O 0 Marvin 26.1 7 2026-09-18 +CPD-17837 InChI InChI=1S/C95H156O/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-96/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95-96H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H156O 0 Marvin 26.1 7 2026-09-18 +CPD-17837 InChIKey OTRSDHXDHPEZNS-JLBBURDMSA-N Marvin 26.1 7 2026-09-18 +CPD-17838 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H148O 0 Marvin 26.1 7 2026-09-18 +CPD-17838 InChI InChI=1S/C90H148O/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-91/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90-91H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H148O 0 Marvin 26.1 7 2026-09-18 +CPD-17838 InChIKey WKJSZJBJNUWXFX-DNHVWNSXSA-N Marvin 26.1 7 2026-09-18 +CPD-17839 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H140O 0 Marvin 26.1 7 2026-09-18 +CPD-17839 InChI InChI=1S/C85H140O/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-86/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85-86H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H140O 0 Marvin 26.1 7 2026-09-18 +CPD-17839 InChIKey JHHNQEWLIKGELH-UJTSAFTQSA-N Marvin 26.1 7 2026-09-18 +CPD-17840 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-18 +CPD-17840 InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H132O 0 Marvin 26.1 7 2026-09-18 +CPD-17840 InChIKey COURORAOJFKVCU-AMBVJARFSA-N Marvin 26.1 7 2026-09-18 +CPD-17841 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H124O 0 Marvin 26.1 7 2026-09-18 +CPD-17841 InChI InChI=1S/C75H124O/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-76/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75-76H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H124O 0 Marvin 26.1 7 2026-09-18 +CPD-17841 InChIKey XVWQZJPYRRHMSE-QETGZKJGSA-N Marvin 26.1 7 2026-09-18 +CPD-17842 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H116O 0 Marvin 26.1 7 2026-09-18 +CPD-17842 InChI InChI=1S/C70H116O/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-71/h29,31,33,35,37,39,41,43,45,47,49,51,53,70-71H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H116O 0 Marvin 26.1 7 2026-09-18 +CPD-17842 InChIKey NKAJBDXOOVPGPY-YEPMOUTASA-N Marvin 26.1 7 2026-09-18 +CPD-17843 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H108O 0 Marvin 26.1 7 2026-09-18 +CPD-17843 InChI InChI=1S/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H108O 0 Marvin 26.1 7 2026-09-18 +CPD-17843 InChIKey OFJXGJSGCOZLHK-RNQKJOTESA-N Marvin 26.1 7 2026-09-18 +CPD-17844 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H100O 0 Marvin 26.1 7 2026-09-18 +CPD-17844 InChI InChI=1S/C60H100O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,60-61H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H100O 0 Marvin 26.1 7 2026-09-18 +CPD-17844 InChIKey RNLNNUIEJWPQEC-WJMBIAOQSA-N Marvin 26.1 7 2026-09-18 +CPD-17845 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H92O 0 Marvin 26.1 7 2026-09-18 +CPD-17845 InChI InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H92O 0 Marvin 26.1 7 2026-09-18 +CPD-17845 InChIKey BNAIICFZMLQZKW-LSTWDCEHSA-N Marvin 26.1 7 2026-09-18 +CPD-17846 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H171O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17846 InChI InChI=1S/C105H174O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3,(H,109,110)(H2,106,107,108)/p-3/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H171O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17846 InChIKey XRKQYVDIQOIKRS-INRZVYOCSA-K Marvin 26.1 7 2026-09-18 +CPD-17847 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H163O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17847 InChI InChI=1S/C100H166O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3,(H,104,105)(H2,101,102,103)/p-3/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H163O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17847 InChIKey QQXIZBNULDQRRT-MUXRWCLXSA-K Marvin 26.1 7 2026-09-18 +CPD-17848 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H155O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17848 InChI InChI=1S/C95H158O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3,(H,99,100)(H2,96,97,98)/p-3/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H155O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17848 InChIKey PLZIFRPVMUGVSY-JLBBURDMSA-K Marvin 26.1 7 2026-09-18 +CPD-17849 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H147O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17849 InChI InChI=1S/C90H150O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3,(H,94,95)(H2,91,92,93)/p-3/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H147O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17849 InChIKey MXJGJGMXCFNVGK-DNHVWNSXSA-K Marvin 26.1 7 2026-09-18 +CPD-17850 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H139O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17850 InChI InChI=1S/C85H142O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3,(H,89,90)(H2,86,87,88)/p-3/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H139O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17850 InChIKey JYWPCELKUAPNCE-UJTSAFTQSA-K Marvin 26.1 7 2026-09-18 +CPD-17851 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17851 InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17851 InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-18 +CPD-17852 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H123O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17852 InChI InChI=1S/C75H126O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3,(H,79,80)(H2,76,77,78)/p-3/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H123O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17852 InChIKey SMDYLDFBSGFIAW-QETGZKJGSA-K Marvin 26.1 7 2026-09-18 +CPD-17853 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H115O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17853 InChI InChI=1S/C70H118O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,70H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H115O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17853 InChIKey ZDTVCNQMEVXVDI-YEPMOUTASA-K Marvin 26.1 7 2026-09-18 +CPD-17854 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H107O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17854 InChI InChI=1S/C65H110O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,65H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H107O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17854 InChIKey WNYCFXWYKOQIJE-RNQKJOTESA-K Marvin 26.1 7 2026-09-18 +CPD-17855 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H99O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17855 InChI InChI=1S/C60H102O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,60H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H99O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17855 InChIKey XNIMVUDIFPVMMK-WJMBIAOQSA-K Marvin 26.1 7 2026-09-18 +CPD-17856 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H91O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17856 InChI InChI=1S/C55H94O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,55H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H91O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-17856 InChIKey NYYGJYIZFTVADG-LSTWDCEHSA-K Marvin 26.1 7 2026-09-18 +CPD-17858 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17858 InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17858 InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 +CPD-17859 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-17859 InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-17859 InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-18 +CPD-1786 SMILE [O-]C(=O)Cc1ccc(Cl)cc1 C8H6ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-1786 InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 C8H6ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-1786 InChIKey CDPKJZJVTHSESZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17860 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 +CPD-17860 InChI InChI=1S/C73H122N3O15P/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-87-92(85,86)91-73-66(76-62(15)80)69(67(81)63(48-77)88-73)89-72-65(75-61(14)79)64(74-60(13)78)68(82)70(90-72)71(83)84/h28,30,32,34,36,38,40,42,44,49,59,63-70,72-73,77,81-82H,16-27,29,31,33,35,37,39,41,43,45-48H2,1-15H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-5/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59?,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-/m1/s1 C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 +CPD-17860 InChIKey KJSBFOQQOUNHAJ-QIHRWRMLSA-I Marvin 26.1 7 2026-09-18 +CPD-17862 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C85H132N5O23P -8 Marvin 26.1 7 2026-09-18 +CPD-17862 InChI InChI=1S/C85H140N5O23P/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-107-114(105,106)113-85-72(89-66(17)96)76(73(97)67(50-91)108-85)109-83-70(87-64(15)94)69(86-63(14)93)77(79(112-83)82(103)104)110-84-71(88-65(16)95)74(98)75(99)78(111-84)80(100)90-68(62(13)92)81(101)102/h30,32,34,36,38,40,42,44,46,51,61-62,67-79,83-85,91-92,97-99H,18-29,31,33,35,37,39,41,43,45,47-50H2,1-17H3,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,100)(H,101,102)(H,103,104)(H,105,106)/p-8/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61?,62-,67-,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78+,79+,83-,84-,85-/m1/s1 C85H132N5O23P -8 Marvin 26.1 7 2026-09-18 +CPD-17862 InChIKey JOLCRYASIXNYAW-KKCXFMQFSA-F Marvin 26.1 7 2026-09-18 +CPD-17863 SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C18H21N6O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-17863 InChI InChI=1S/C18H26N6O17P2/c1-4(25)21-6-9(27)10(28)12(16(31)32)39-17(6)40-43(35,36)41-42(33,34)37-2-5-8(26)11(29)15(38-5)24-3-20-7-13(24)22-18(19)23-14(7)30/h3,5-6,8-12,15,17,26-29H,2H2,1H3,(H7,19,21,22,23,25,30,31,32,33,34,35,36)/p-5/t5-,6+,8-,9-,10+,11-,12+,15-,17-/m1/s1 C18H21N6O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-17863 InChIKey XURMFZPWICNRSW-LFYUWAPISA-I Marvin 26.1 7 2026-09-18 +CPD-17864 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])C([O-])=O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C81H126N4O21P -7 Marvin 26.1 7 2026-09-18 +CPD-17864 InChI InChI=1S/C81H133N4O21P/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-100-107(98,99)106-81-69(85-64(16)90)73(70(91)65(49-86)101-81)102-79-67(83-62(14)88)66(82-61(13)87)74(76(105-79)78(96)97)103-80-68(84-63(15)89)71(92)72(93)75(104-80)77(94)95/h29,31,33,35,37,39,41,43,45,50,60,65-76,79-81,86,91-93H,17-28,30,32,34,36,38,40,42,44,46-49H2,1-16H3,(H,82,87)(H,83,88)(H,84,89)(H,85,90)(H,94,95)(H,96,97)(H,98,99)/p-7/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,79-,80-,81-/m1/s1 C81H126N4O21P -7 Marvin 26.1 7 2026-09-18 +CPD-17864 InChIKey YBSLOMKGQBVSPX-GGGIQCTQSA-G Marvin 26.1 7 2026-09-18 +CPD-17866 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-18 +CPD-17866 InChI InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-18 +CPD-17866 InChIKey QUBUTNSZZFICHL-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 +CPD-17867 SMILE C[C@@H](O)[C@H](N=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O)C([O-])=O C30H40N5O20 -7 Marvin 26.1 7 2026-09-18 +CPD-17867 InChI InChI=1S/C30H47N5O20/c1-7(37)13(26(46)47)35-25(45)23-20(44)19(43)16(33-10(4)40)30(54-23)53-22-14(31-8(2)38)15(32-9(3)39)29(55-24(22)27(48)49)52-21-17(34-11(5)41)28(50)51-12(6-36)18(21)42/h7,12-24,28-30,36-37,42-44,50H,6H2,1-5H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,45)(H,46,47)(H,48,49)/p-7/t7-,12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,28+,29-,30-/m1/s1 C30H40N5O20 -7 Marvin 26.1 7 2026-09-18 +CPD-17867 InChIKey WYPXVILAGFNHCL-GHNRJUNNSA-G Marvin 26.1 7 2026-09-18 +CPD-17868 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C C30H30NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17868 InChI InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/p-1/t23-,28-,29-,30+/m0/s1 C30H30NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17868 InChIKey SUWQGLGDFGHZNH-WBWZXODPSA-M Marvin 26.1 7 2026-09-18 +CPD-17869 SMILE C[C@H](OC(C)=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C27H26N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-17869 InChI InChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1 C27H26N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-17869 InChIKey NWBIHDXUFYUNGB-LROXJONJSA-N Marvin 26.1 7 2026-09-18 +CPD-17870 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([O-])=N C24H33N8O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD-17870 InChI InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-6/t12-,17-,18-,19+,23-/m1/s1 C24H33N8O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD-17870 InChIKey KRWKKOAUSKOTIG-DVVLENMVSA-H Marvin 26.1 7 2026-09-18 +CPD-17871 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3c(C\C=C(/C)CCC=C(C)C)c2c1 C30H32NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17871 InChI InChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32-35,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/p-1/b14-8+/t25-,29-,30+/m0/s1 C30H32NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17871 InChIKey KQHILJSZLCTZEG-BJTDMJNKSA-M Marvin 26.1 7 2026-09-18 +CPD-17872 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)Cc3cc2c1 C20H16NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-17872 InChI InChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22-24,28-29H,5-6H2,1H3,(H2,21,27)/p-1/t19-,20+/m1/s1 C20H16NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-17872 InChIKey GGZDRHOURJKTDH-UXHICEINSA-M Marvin 26.1 7 2026-09-18 +CPD-17873 SMILE OC(=N)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O C19H14NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-17873 InChI InChI=1S/C19H15NO9/c20-17(27)13-10(23)5-18(28)4-7-1-6-2-8(21)3-9(22)11(6)14(24)12(7)15(25)19(18,29)16(13)26/h1-3,21-24,28-29H,4-5H2,(H2,20,27)/p-1/t18-,19+/m1/s1 C19H14NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-17873 InChIKey HVDQGXCRCGWKFN-MOPGFXCFSA-M Marvin 26.1 7 2026-09-18 +CPD-17874 SMILE O[C@H]1c2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@]2(O)C(=O)C(C(O)=N)=C([O-])C[C@]12O C19H14NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17874 InChI InChI=1S/C19H15NO10/c20-17(28)12-9(23)4-18(29)14(25)7-2-5-1-6(21)3-8(22)10(5)13(24)11(7)15(26)19(18,30)16(12)27/h1-3,14,21-25,29-30H,4H2,(H2,20,28)/p-1/t14-,18-,19-/m0/s1 C19H14NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17874 InChIKey GWHRBAIGKOKTRD-JVPBZIDWSA-M Marvin 26.1 7 2026-09-18 +CPD-17875 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3cc2c1 C20H16NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17875 InChI InChI=1S/C20H17NO10/c1-31-7-2-6-3-8-12(14(24)11(6)9(22)4-7)16(26)20(30)17(27)13(18(21)28)10(23)5-19(20,29)15(8)25/h2-4,15,22-25,29-30H,5H2,1H3,(H2,21,28)/p-1/t15-,19-,20-/m0/s1 C20H16NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-17875 InChIKey VAJSPRHHGMWTDK-YSSFQJQWSA-M Marvin 26.1 7 2026-09-18 +CPD-17876 SMILE OC(=N)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2C1=O C19H14NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-17876 InChI InChI=1S/C19H15NO8/c20-18(27)13-10(23)5-19(28)4-7-1-6-2-8(21)3-9(22)11(6)15(24)12(7)16(25)14(19)17(13)26/h1-3,14,21-24,28H,4-5H2,(H2,20,27)/p-1/t14?,19-/m1/s1 C19H14NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-17876 InChIKey AXSNNFSQKXGTIH-JANGERMGSA-M Marvin 26.1 7 2026-09-18 +CPD-17877 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(=O)c2c(O)c3c(O)cc(O)cc3cc2C[C@@]1(O)CC(=O)CC(N)=O C33H41N4O16PS 0 Marvin 26.1 7 2026-09-18 +CPD-17878 SMILE OCc1cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c(O)c1O C15H10O8 0 Marvin 26.1 7 2026-09-18 +CPD-17878 InChI InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2 C15H10O8 0 Marvin 26.1 7 2026-09-18 +CPD-17878 InChIKey DLOLMYKOOZLTPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17879 SMILE COc1cc(O)c2c(O)c3C(=O)C4(O)C(=O)C(C(C)=O)=C([O-])CC4(O)Cc3cc2c1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-17879 InChI InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3/p-1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-17879 InChIKey CHBGBJNXHMNLOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17880 SMILE CC(C)([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17880 InChI InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17880 InChIKey FUOOLUPWFVMBKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17881 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)C=Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C21H17N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17881 InChI InChI=1S/C21H18N4O3/c1-12-18-24-15-8-4-2-6-13(15)20(27)25(18)17(19(26)23-12)10-21(28)11-22-16-9-5-3-7-14(16)21/h2-9,11-12,17,28H,10H2,1H3,(H,23,26)/p-1/t12-,17+,21+/m0/s1 C21H17N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17881 InChIKey RVQNOOJOTDDOBU-LKNMKHRSSA-M Marvin 26.1 7 2026-09-18 +CPD-17882 SMILE CC(C)([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +CPD-17883 SMILE C[C@@H]1NC(=O)[C@@H](C[C@@]2(O)[C@H](NC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C39H51N8O12PS 0 Marvin 26.1 7 2026-09-18 +CPD-17884 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)[C@@H]3NC(C)(C)C(=O)N3c3ccccc23)N2C(=O)c3ccccc3N=C12 C25H24N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17884 InChI InChI=1S/C25H25N5O4/c1-13-19-27-16-10-6-4-8-14(16)21(32)29(19)18(20(31)26-13)12-25(34)15-9-5-7-11-17(15)30-22(25)28-24(2,3)23(30)33/h4-11,13,18,22,28,34H,12H2,1-3H3,(H,26,31)/p-1/t13-,18+,22+,25-/m0/s1 C25H24N5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-17884 InChIKey SFAUEGNHSUJWPX-VVUIHYNVSA-M Marvin 26.1 7 2026-09-18 +CPD-17885 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@H](C[C@@]1(O)[C@@H]2NC(C)(C)C(=O)N2c2ccccc12)C([O-])=O C25H23N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17885 InChI InChI=1S/C25H24N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)28(19)18(21(32)33)12-25(35)15-9-5-7-11-17(15)29-22(25)27-24(2,3)23(29)34/h4-11,18,22,27,35H,12H2,1-3H3,(H,32,33)/p-1/t18-,22-,25+/m1/s1 C25H23N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17885 InChIKey GGEONVRSCZGERO-KPCPBYSCSA-M Marvin 26.1 7 2026-09-18 +CPD-17886 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1NC(C)(C)C(=O)N1c1ccccc21 C25H22N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-17886 InChI InChI=1S/C25H22N4O5/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)28(19)18-12-25(34-21(18)32)15-9-5-7-11-17(15)29-22(25)27-24(2,3)23(29)33/h4-11,18,22,27H,12H2,1-3H3/t18-,22-,25+/m1/s1 C25H22N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-17886 InChIKey BJECLNQPLFRMKX-KPCPBYSCSA-N Marvin 26.1 7 2026-09-18 +CPD-17887 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C25H22N4O6 0 Marvin 26.1 7 2026-09-18 +CPD-17887 InChI InChI=1S/C25H22N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)27(19)18-12-25(35-21(18)32)15-9-5-7-11-17(15)28-22(25)29(34)24(2,3)23(28)33/h4-11,18,22,34H,12H2,1-3H3/t18-,22+,25+/m1/s1 C25H22N4O6 0 Marvin 26.1 7 2026-09-18 +CPD-17887 InChIKey QLMUATZHXYBJMO-MOADCYBESA-N Marvin 26.1 7 2026-09-18 +CPD-17888 SMILE C[C@H](O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C25H24N4O6 0 Marvin 26.1 7 2026-09-18 +CPD-17888 InChI InChI=1S/C25H24N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)27(19)18-12-25(35-21(18)32)15-9-5-7-11-17(15)28-22(25)29(34)24(2,3)23(28)33/h4-11,13,18,22,30,34H,12H2,1-3H3/t13-,18+,22-,25-/m0/s1 C25H24N4O6 0 Marvin 26.1 7 2026-09-18 +CPD-17888 InChIKey ONUMRICZJQKTGF-INNWXOGQSA-N Marvin 26.1 7 2026-09-18 +CPD-17889 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@H](OP([O-])(=O)OCCC(C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCCC(C)C)[C@H](O)[C@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C80H127O27P -4 Marvin 26.1 7 2026-09-18 +CPD-17889 InChI 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CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C73H118O21P -3 Marvin 26.1 7 2026-09-18 +CPD-17891 InChI InChI=1S/C73H121O21P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-88-95(86,87)94-73-64(81)60(77)65(57(45-74)89-73)90-72-63(80)61(78)66(68(93-72)70(84)85)91-71-62(79)58(75)59(76)67(92-71)69(82)83/h25,27,29,31,33,35,37,39,41,46,56-68,71-81H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,82,83)(H,84,85)(H,86,87)/p-3/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68+,71-,72-,73-/m1/s1 C73H118O21P -3 Marvin 26.1 7 2026-09-18 +CPD-17891 InChIKey RQLSKGGBUZXVIW-SIFQJSMESA-K Marvin 26.1 7 2026-09-18 +CPD-17892 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C67H111O15P -2 Marvin 26.1 7 2026-09-18 +CPD-17892 InChI InChI=1S/C67H113O15P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-78-83(76,77)82-67-62(73)60(71)63(57(45-68)79-67)80-66-61(72)58(69)59(70)64(81-66)65(74)75/h25,27,29,31,33,35,37,39,41,46,56-64,66-73H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,74,75)(H,76,77)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64+,66-,67-/m1/s1 C67H111O15P -2 Marvin 26.1 7 2026-09-18 +CPD-17892 InChIKey VLMMSEFJPXMEJS-LTWRTUFVSA-L Marvin 26.1 7 2026-09-18 +CPD-17893 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H104O9P -1 Marvin 26.1 7 2026-09-18 +CPD-17893 InChI InChI=1S/C61H105O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h25,27,29,31,33,35,37,39,41,46,56-65H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58-,59+,60-,61-/m1/s1 C61H104O9P -1 Marvin 26.1 7 2026-09-18 +CPD-17893 InChIKey MBYVKTIIZNUHKN-XHCMZTDYSA-M Marvin 26.1 7 2026-09-18 +CPD-17894 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H104O9P -1 Marvin 26.1 7 2026-09-18 +CPD-17894 InChI InChI=1S/C61H105O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h25,27,29,31,33,35,37,39,41,46,56-65H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58-,59+,60+,61+/m1/s1 C61H104O9P -1 Marvin 26.1 7 2026-09-18 +CPD-17894 InChIKey MBYVKTIIZNUHKN-NIVAAIEQSA-M Marvin 26.1 7 2026-09-18 +CPD-17895 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C60H101O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17895 InChI InChI=1S/C60H103O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h27,29,31,33,35,37,39,41,43,45,49,60H,14-26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H101O4P -2 Marvin 26.1 7 2026-09-18 +CPD-17895 InChIKey LIURICPVCBWMTM-WJMBIAOQSA-L Marvin 26.1 7 2026-09-18 +CPD-17897 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC C18H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-17897 InChI InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1 C18H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-17897 InChIKey RQIDGZHMTWSMMC-TZNPKLQUSA-N Marvin 26.1 7 2026-09-18 +CPD-17898 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(CC)=C\C(=O)OC C19H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-17898 InChI InChI=1S/C19H32O3/c1-6-15(12-13-17-19(4,8-3)22-17)10-9-11-16(7-2)14-18(20)21-5/h10,14,17H,6-9,11-13H2,1-5H3/b15-10+,16-14+/t17-,19+/m1/s1 C19H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-17898 InChIKey FRROOOIUKQMBKW-WCLJNEPASA-N Marvin 26.1 7 2026-09-18 +CPD-17899 SMILE COC(=O)\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C C16H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-17899 InChI InChI=1S/C16H26O4/c1-11(10-14(17)18-5)6-7-13-16(4,20-13)9-8-12-15(2,3)19-12/h10,12-13H,6-9H2,1-5H3/b11-10+/t12-,13+,16+/m1/s1 C16H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-17899 InChIKey ZKZPJBPCLACUKB-ORLMQAGASA-N Marvin 26.1 7 2026-09-18 +CPD-17900 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17900 InChI InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9+/t15-,17+/m1/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17900 InChIKey NOBXVLJGTXXXFP-JFYQMXRCSA-M Marvin 26.1 7 2026-09-18 +CPD-17902 SMILE 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C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C92H146N7O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17927 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C95H151N8O28P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17931 SMILE 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InChI=1S/C9H16O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h5-10,12-14H,1-3H2,(H,15,16,17)/p-1/t5-,6-,7+,8-,9+/m1/s1 C9H15O10S -1 Marvin 26.1 7 2026-09-18 +CPD-17933 InChIKey QIDXYXWDZKLVBN-ZEBDFXRSSA-M Marvin 26.1 7 2026-09-18 +CPD-17934 SMILE CN1C(=O)C(N=C(C)[O-])=C2SSC=C12 C8H7N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17934 InChI InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)/p-1 C8H7N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17934 InChIKey MHMRAFONCSQAIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17935 SMILE CC(C)C([O-])=NC1=C2SSC=C2N(C)C1=O C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17935 InChI InChI=1S/C10H12N2O2S2/c1-5(2)9(13)11-7-8-6(4-15-16-8)12(3)10(7)14/h4-5H,1-3H3,(H,11,13)/p-1 C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17935 InChIKey VLMKNUITTLTJAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17936 SMILE CCCC([O-])=NC1=C2SSC=C2N(C)C1=O C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17936 InChI InChI=1S/C10H12N2O2S2/c1-3-4-7(13)11-8-9-6(5-15-16-9)12(2)10(8)14/h5H,3-4H2,1-2H3,(H,11,13)/p-1 C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17936 InChIKey QIJIZYBAHPRLHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17937 SMILE CN1C(=O)C(N=C(O)c2ccccc2)=C2SSC=C12 C13H10N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17937 InChI InChI=1S/C13H10N2O2S2/c1-15-9-7-18-19-11(9)10(13(15)17)14-12(16)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,16) C13H10N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17937 InChIKey VQVYTYBHAGLZNJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17938 SMILE CCC([O-])=NC1=C2SSC=C2N(C)C1=O C9H9N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17938 InChI InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)/p-1 C9H9N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17938 InChIKey UGZYFXMSMFMTSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17939 SMILE CN1C(=O)C(N)=C2SSC=C12 C6H6N2OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17939 InChI InChI=1S/C6H6N2OS2/c1-8-3-2-10-11-5(3)4(7)6(8)9/h2H,7H2,1H3 C6H6N2OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17939 InChIKey RQIPPEUKPSPCCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17940 SMILE CC([O-])=[NH+]c1c(O)nc2cssc12 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17940 InChI InChI=1S/C7H6N2O2S2/c1-3(10)8-5-6-4(2-12-13-6)9-7(5)11/h2H,1H3,(H,8,10)(H,9,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17940 InChIKey HBUNPJGMNVQSBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17941 SMILE Oc1nc2cssc2c1[NH+]=C[O-] C6H4N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17941 InChI InChI=1S/C6H4N2O2S2/c9-2-7-4-5-3(1-11-12-5)8-6(4)10/h1-2H,(H,7,9)(H,8,10) C6H4N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17941 InChIKey GXEYRDFCNZTIHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17942 SMILE CCCCCC([O-])=[NH+]c1c(O)nc2cssc12 C11H14N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17942 InChI InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14) C11H14N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17942 InChIKey YBDAGRFUBLIKGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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+CPD-17946 SMILE CC(C)CCCC([O-])=NC1=C2SSC=C2N(C)C1=O C13H17N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17946 InChI InChI=1S/C13H18N2O2S2/c1-8(2)5-4-6-10(16)14-11-12-9(7-18-19-12)15(3)13(11)17/h7-8H,4-6H2,1-3H3,(H,14,16)/p-1 C13H17N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17946 InChIKey KGJPNIILIDNCCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17947 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C126H196N13O46P2 -6 Marvin 26.1 7 2026-09-18 +CPD-17948 SMILE Nc1c(O)nc2cssc12 C5H4N2OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17948 InChI InChI=1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8) C5H4N2OS2 0 Marvin 26.1 7 2026-09-18 +CPD-17948 InChIKey JSZVYHFPIFBAHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17949 SMILE CN(C=O)c1c(O)nc2cssc12 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17949 InChI InChI=1S/C7H6N2O2S2/c1-9(3-10)5-6-4(2-12-13-6)8-7(5)11/h2-3H,1H3,(H,8,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17949 InChIKey BFQVDMXSAODADC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17950 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C30H44N2O10S2 0 Marvin 26.1 7 2026-09-18 +CPD-17950 InChI InChI=1S/C30H44N2O10S2/c1-15(24(36)28-26(38)25(37)18(13-41-28)12-20-27(42-20)16(2)17(3)33)11-22(35)40-10-8-6-4-5-7-9-21(34)32-23-29-19(14-43-44-29)31-30(23)39/h11,14,16-18,20,24-28,33,36-38H,4-10,12-13H2,1-3H3,(H,31,39)(H,32,34)/b15-11+/t16-,17-,18-,20?,24+,25+,26+,27?,28-/m0/s1 C30H44N2O10S2 0 Marvin 26.1 7 2026-09-18 +CPD-17950 InChIKey QNMQCZAYEPJTRQ-DHZFOLDYSA-N Marvin 26.1 7 2026-09-18 +CPD-17951 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=NC2=C3SS(=O)(=O)C=C3N=C2[O-])[C@H](O)[C@@H]1O C30H42N2O11S2 -2 Marvin 26.1 7 2026-09-18 +CPD-17951 InChI InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/p-2/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1 C30H42N2O11S2 -2 Marvin 26.1 7 2026-09-18 +CPD-17951 InChIKey DVQBKROGZULVGL-XVYZEKPJSA-L Marvin 26.1 7 2026-09-18 +CPD-17952 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 +CPD-17952 InChI InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1 C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 +CPD-17952 InChIKey KYCIRSXXQPEBCI-UYGPANRWSA-N Marvin 26.1 7 2026-09-18 +CPD-17953 SMILE CC[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C31H46N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-17953 InChI InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1 C31H46N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-17953 InChIKey WJDAODOGPRMXNX-ZFNRTSIQSA-N Marvin 26.1 7 2026-09-18 +CPD-17954 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C32H48N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-17954 InChI InChI=1S/C32H48N2O9S2/c1-19(21(3)35)12-11-13-22-17-43-30(29(40)28(22)39)27(38)20(2)16-25(37)42-15-10-8-6-4-5-7-9-14-24(36)34-26-31-23(18-44-45-31)33-32(26)41/h11-12,16,18-19,21-22,27-30,35,38-40H,4-10,13-15,17H2,1-3H3,(H,33,41)(H,34,36)/b12-11+,20-16+/t19-,21+,22+,27-,28-,29-,30+/m1/s1 C32H48N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-17954 InChIKey DIZXGLMCRBSVBM-WCCSBUKDSA-N Marvin 26.1 7 2026-09-18 +CPD-17955 SMILE C[C@H](\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O)C(C)=O C30H42N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-17955 InChI InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,20+,25-,26-,27-,28+/m1/s1 C30H42N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-17955 InChIKey FALNLLBJTDMUIP-KJTKGZELSA-N Marvin 26.1 7 2026-09-18 +CPD-17956 SMILE CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)CC1O C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 +CPD-17956 InChI InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+ C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 +CPD-17956 InChIKey FCMYPMGTCIMUMZ-DJKNXTBSSA-N Marvin 26.1 7 2026-09-18 +CPD-17957 SMILE CCC(C)[C@@H]1[NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C([O-])[C@H](CCCCCC(=O)CC)N=C([O-])[C@H]2CCCCN2C1=O C34H47N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17957 InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/p-2/t22?,26-,27-,29+,30-/m0/s1 C34H47N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17957 InChIKey JWOGUUIOCYMBPV-LQJYRIKDSA-L Marvin 26.1 7 2026-09-18 +CPD-17958 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCC([O-])=O)N=C([O-])[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C35H40N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-17958 InChI InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)/p-3/t26-,27-,28-,30+/m0/s1 C35H40N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-17958 InChIKey NTAHFSRRNUUVIN-VNDOHOEKSA-K Marvin 26.1 7 2026-09-18 +CPD-17959 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCCO)N=C([O-])[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C35H43N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17959 InChI InChI=1S/C35H45N5O6/c1-46-40-23-25(26-15-8-9-17-30(26)40)22-28-33(43)38-29(21-24-13-5-4-6-14-24)35(45)39-19-11-10-18-31(39)34(44)36-27(32(42)37-28)16-7-2-3-12-20-41/h4-6,8-9,13-15,17,23,27-29,31,41H,2-3,7,10-12,16,18-22H2,1H3,(H,36,44)(H,37,42)(H,38,43)/p-2/t27-,28-,29-,31+/m0/s1 C35H43N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17959 InChIKey FCBWXCCQWZSOPS-MGUFQOSJSA-L Marvin 26.1 7 2026-09-18 +CPD-17960 SMILE Oc1nc2cssc2c1[NH+]=C([O-])c1ccccc1 C12H8N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17960 InChI InChI=1S/C12H8N2O2S2/c15-11(7-4-2-1-3-5-7)14-9-10-8(6-17-18-10)13-12(9)16/h1-6H,(H,13,16)(H,14,15) C12H8N2O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-17960 InChIKey LFCZGONOEIKIEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-17961 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCC([O-])=O)N=C([O-])[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C34H38N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-17961 InChI InChI=1S/C34H41N5O7/c1-46-39-21-23(24-13-8-9-15-28(24)39)20-26-32(43)37-27(19-22-11-4-2-5-12-22)34(45)38-18-10-16-29(38)33(44)35-25(31(42)36-26)14-6-3-7-17-30(40)41/h2,4-5,8-9,11-13,15,21,25-27,29H,3,6-7,10,14,16-20H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,40,41)/p-3/t25-,26-,27-,29+/m0/s1 C34H38N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-17961 InChIKey GQKZQKVIFRYTQN-PFWSVGDOSA-K Marvin 26.1 7 2026-09-18 +CPD-17962 SMILE CCCCCCCC[C@@H]1N=C([O-])[C@H]2CCCCN2C(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C1[O-])C(C)CC C34H49N5O5 -2 Marvin 26.1 7 2026-09-18 +CPD-17962 InChI InChI=1S/C34H51N5O5/c1-5-7-8-9-10-11-17-26-31(40)36-27(21-24-22-39(44-4)28-18-13-12-16-25(24)28)32(41)37-30(23(3)6-2)34(43)38-20-15-14-19-29(38)33(42)35-26/h12-13,16,18,22-23,26-27,29-30H,5-11,14-15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/p-2/t23?,26-,27-,29+,30-/m0/s1 C34H49N5O5 -2 Marvin 26.1 7 2026-09-18 +CPD-17962 InChIKey VEHCGISFDXGKBI-WXRZMPEBSA-L Marvin 26.1 7 2026-09-18 +CPD-17963 SMILE CN1C(=O)C(N=C([O-])C=C(C)C)=C2SSC=C12 C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17963 InChI InChI=1S/C11H12N2O2S2/c1-6(2)4-8(14)12-9-10-7(5-16-17-10)13(3)11(9)15/h4-5H,1-3H3,(H,12,14)/p-1 C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17963 InChIKey JFEBCAJATWCFMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17964 SMILE C\C=C(/C)\C(\[O-])=N\C1=C2SSC=C2N(C)C1=O C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17964 InChI InChI=1S/C11H12N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h4-5H,1-3H3,(H,12,14)/p-1/b6-4+ C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-17964 InChIKey PORQOSQSJUEYRC-GQCTYLIASA-M Marvin 26.1 7 2026-09-18 +CPD-17965 SMILE [NH3+][C@@H](CCCCCC([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17965 InChI InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/p-1/t6-/m0/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17965 InChIKey YOFPFYYTUIARDI-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-17966 SMILE CCC(=O)CCCCC[C@H]([NH3+])C([O-])=O C10H19NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17966 InChI InChI=1S/C10H19NO3/c1-2-8(12)6-4-3-5-7-9(11)10(13)14/h9H,2-7,11H2,1H3,(H,13,14)/t9-/m0/s1 C10H19NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17966 InChIKey OUGZJFOMQFQKAD-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-17968 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C89H141N6O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17969 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O C91H144N7O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-17970 SMILE CC[C@@H](O)CCCCC[C@@H]1N=C([O-])[C@H]2CCCCN2C(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C1[O-])C(C)CC C34H49N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17970 InChI InChI=1S/C34H51N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,24,26-27,29-30,40H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/p-2/t22?,24-,26+,27+,29-,30+/m1/s1 C34H49N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17970 InChIKey XSKZVBPNWYDMNT-QRDSNEAZSA-L Marvin 26.1 7 2026-09-18 +CPD-17971 SMILE CCC(C)[C@@H]1[NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C([O-])[C@H](CCCCCC(=O)CC)N=C([O-])[C@H]2CCCN2C1=O C33H45N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17971 InChI InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/p-2/t21?,25-,26-,28+,29-/m0/s1 C33H45N5O6 -2 Marvin 26.1 7 2026-09-18 +CPD-17971 InChIKey HZWIJOWMGPTNRA-LAYXVCJNSA-L Marvin 26.1 7 2026-09-18 +CPD-17972 SMILE CC[C@@H](O)CCCCC[C@H]([NH3+])C([O-])=O C10H21NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17972 InChI InChI=1S/C10H21NO3/c1-2-8(12)6-4-3-5-7-9(11)10(13)14/h8-9,12H,2-7,11H2,1H3,(H,13,14)/t8-,9+/m1/s1 C10H21NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17972 InChIKey ZIWHLYJGRCIXQX-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 +CPD-17973 SMILE COn1cc(C[C@H]([NH3+])C([O-])=O)c2ccccc12 C12H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-17973 InChI InChI=1S/C12H14N2O3/c1-17-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-17973 InChIKey ZZKJLERBXNLMTR-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD-17974 SMILE [NH3+][C@@H](CCCCCCO)C([O-])=O C8H17NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17974 InChI InChI=1S/C8H17NO3/c9-7(8(11)12)5-3-1-2-4-6-10/h7,10H,1-6,9H2,(H,11,12)/t7-/m0/s1 C8H17NO3 0 Marvin 26.1 7 2026-09-18 +CPD-17974 InChIKey BXWIRZWJUWLKSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-17975 SMILE CCCCCCC(=O)C([O-])=O C8H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17975 InChI InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-17975 InChIKey GPPUPQFYDYLTIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-17978 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17978 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17978 InChIKey KSQFFJKKJAEKTB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-17979 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17979 InChI InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-17979 InChIKey DOKCNDVEPDZOJQ-RWPZCVJISA-K Marvin 26.1 7 2026-09-18 +CPD-17980 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17980 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17980 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 +CPD-17981 SMILE CCCCCCCC[C@H]([NH3+])C([O-])=O C10H21NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17981 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1 C10H21NO2 0 Marvin 26.1 7 2026-09-18 +CPD-17981 InChIKey JINGUCXQUOKWKH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-17982 SMILE CCC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1cn(OC)c2ccccc12)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](CCCCCC(=O)CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H76N8O14PS 1 Marvin 26.1 7 2026-09-18 +CPD-17983 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]1CCCC[NH2+]1 C20H36N4O9PS 1 Marvin 26.1 7 2026-09-18 +CPD-17985 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H61N8O21 -2 Marvin 26.1 7 2026-09-18 +CPD-17986 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N7O20 -2 Marvin 26.1 7 2026-09-18 +CPD-17987 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C34H51N6O19 -2 Marvin 26.1 7 2026-09-18 +CPD-17988 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C71H106N13O39 -4 Marvin 26.1 7 2026-09-18 +CPD-17989 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H113N14O40 -4 Marvin 26.1 7 2026-09-18 +CPD-17990 SMILE COn1cc(C[C@H]([NH3+])C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCCC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c2ccccc12 C49H69N8O15PS 0 Marvin 26.1 7 2026-09-18 +CPD-17992 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\[O-])=C1/C(=O)[C@H](CO)N(C)C1=O C22H30NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17992 InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 C22H30NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17992 InChIKey QNQBPPQLRODXET-HMHJLHGTSA-M Marvin 26.1 7 2026-09-18 +CPD-17993 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1\C([O-])=N[C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17993 InChI InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/p-1/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17993 InChIKey TYCWBBBQIATAJE-GEZPOGBYSA-M Marvin 26.1 7 2026-09-18 +CPD-17994 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-17995 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]1(C)C([O-])=N[C@@H](Cc2ccc(O)cc2)C1=O C27H30NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17995 InChI InChI=1S/C27H31NO4/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-24(30)27(5)25(31)23(28-26(27)32)17-21-11-13-22(29)14-12-21/h6-16,23,29H,17H2,1-5H3,(H,28,32)/p-1/b9-7+,15-10+,18-6+,19-8+,20-16+/t23-,27+/m0/s1 C27H30NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-17995 InChIKey VXYKTSLHEMJALI-ABULEIRLSA-M Marvin 26.1 7 2026-09-18 +CPD-17996 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C27H31NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-17996 InChI InChI=1S/C27H33NO5/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-25(30)21(5)26(31)28-24(27(32)33)17-22-11-13-23(29)14-12-22/h6-16,21,24,29H,17H2,1-5H3,(H,28,31)(H,32,33)/p-2/b9-7+,15-10+,18-6+,19-8+,20-16+/t21?,24-/m0/s1 C27H31NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-17996 InChIKey QYOOOQHFZSDPSQ-BDJYZKQXSA-L Marvin 26.1 7 2026-09-18 +CPD-17997 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-17998 SMILE C[C@@H]1O[C@@]2(O)[C@H](CO)N(C)C(=O)[C@@]22[C@@H]1C1C=C[C@@H]3C[C@H](C)CC[C@H]3[C@]1(C)C2=O C22H31NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17998 InChI InChI=1S/C22H31NO5/c1-11-5-7-14-13(9-11)6-8-15-17-12(2)28-22(27)16(10-24)23(4)19(26)21(17,22)18(25)20(14,15)3/h6,8,11-17,24,27H,5,7,9-10H2,1-4H3/t11-,12+,13-,14-,15?,16+,17+,20+,21+,22+/m1/s1 C22H31NO5 0 Marvin 26.1 7 2026-09-18 +CPD-17998 InChIKey IIZSEOKGOHTBLK-VNCXRVHJSA-N Marvin 26.1 7 2026-09-18 +CPD-17999 SMILE C[C@H](CC(=O)CC(C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 C30H43O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17999 InChI InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/p-1/t16-,17?,20-,22+,24+,28+,29-,30-/m1/s1 C30H43O6 -1 Marvin 26.1 7 2026-09-18 +CPD-17999 InChIKey XRXBNTYHQXKSAO-SXTFGQQDSA-M Marvin 26.1 7 2026-09-18 +CPD-18 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-18 +CPD-180 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-180 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-180 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 +CPD-18000 SMILE O=C1CC2OCCCC2=C1c1cccs1 C12H12O2S 0 Marvin 26.1 7 2026-09-18 +CPD-18000 InChI InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2 C12H12O2S 0 Marvin 26.1 7 2026-09-18 +CPD-18000 InChIKey FCVWHDAKNZMSON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18001 SMILE CC#CC#C\C=C1\OC2(CCCO2)C=C1 C13H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-18001 InChI InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+ C13H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-18001 InChIKey WTRXKCNFPMTAJV-KPKJPENVSA-N Marvin 26.1 7 2026-09-18 +CPD-18002 SMILE CCCCCCC(C)C\C=C/CCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18002 InChI InChI=1S/C17H32O2/c1-3-4-5-10-13-16(2)14-11-8-6-7-9-12-15-17(18)19/h8,11,16H,3-7,9-10,12-15H2,1-2H3,(H,18,19)/p-1/b11-8- C17H31O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18002 InChIKey OEOQZQDQDCPYDB-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 +CPD-18003 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)c(O)c1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18003 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18003 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-18004 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O C50H76O4 0 Marvin 26.1 7 2026-09-18 +CPD-18004 InChI InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1 C50H76O4 0 Marvin 26.1 7 2026-09-18 +CPD-18004 InChIKey UVCQMCCIAHQDAF-RNTVPSGKSA-N Marvin 26.1 7 2026-09-18 +CPD-18005 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CC[C@H](CC=C(C)C)C(C)(C)O C45H66O 0 Marvin 26.1 7 2026-09-18 +CPD-18005 InChI InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H66O 0 Marvin 26.1 7 2026-09-18 +CPD-18005 InChIKey DBNMXBPBTSCRMV-DHRLHYKWSA-N Marvin 26.1 7 2026-09-18 +CPD-18006 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O C45H64O 0 Marvin 26.1 7 2026-09-18 +CPD-18006 InChI InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H64O 0 Marvin 26.1 7 2026-09-18 +CPD-18006 InChIKey KMABSCJZIWNFFA-MBGUUZMHSA-N Marvin 26.1 7 2026-09-18 +CPD-18007 SMILE CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-18007 InChI InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-18007 InChIKey DBVNNKGZPLOLDX-VFYNWLBVSA-N Marvin 26.1 7 2026-09-18 +CPD-18008 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-18008 InChI InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-18008 InChIKey YSNDIOZFQNZVGY-SOGLEDDYSA-N Marvin 26.1 7 2026-09-18 +CPD-18011 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 +CPD-18011 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 +CPD-18011 InChIKey PLJAVYDLNJODGD-NZJLWHDDSA-L Marvin 26.1 7 2026-09-18 +CPD-18012 SMILE CC1(O)C(O)[NH+]=C([O-])N=C1[O-] C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18012 InChI InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/p-1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18012 InChIKey GUKSGXOLJNWRLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18013 SMILE OC1[NH+]=C([O-])N=C([O-])C1O C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18013 InChI InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)/p-1 C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18013 InChIKey NHOKUDODDWSIAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18014 SMILE CC1(O)C[NH+]=C([O-])N=C1[O-] C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18014 InChI InChI=1S/C5H8N2O3/c1-5(10)2-6-4(9)7-3(5)8/h10H,2H2,1H3,(H2,6,7,8,9)/p-1 C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18014 InChIKey UIHWKXHRHOBLKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18015 SMILE OC1C[NH+]=C([O-])N=C1[O-] C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18015 InChI InChI=1S/C4H6N2O3/c7-2-1-5-4(9)6-3(2)8/h2,7H,1H2,(H2,5,6,8,9)/p-1 C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18015 InChIKey RFKUZJDCLCWCDQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18016 SMILE OC1=C[NH+]=C([O-])NC1=[NH2+] C4H6N3O2 1 Marvin 26.1 7 2026-09-18 +CPD-18016 InChI InChI=1S/C4H5N3O2/c5-3-2(8)1-6-4(9)7-3/h1,8H,(H3,5,6,7,9)/p+1 C4H6N3O2 1 Marvin 26.1 7 2026-09-18 +CPD-18016 InChIKey NLLCDONDZDHLCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-18017 SMILE Oc1ncc(O)c(O)n1 C4H4N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18017 InChI InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) C4H4N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18017 InChIKey OFJNVANOCZHTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18018 SMILE Oc1nc(O)c(O)c(O)n1 C4H4N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18018 InChI InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H3,5,6,8,9,10) C4H4N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18018 InChIKey YFQOVSGFCVQZSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18019 SMILE Nc1nc(O)nc(O)c1O C4H5N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-18019 InChI InChI=1S/C4H5N3O3/c5-2-1(8)3(9)7-4(10)6-2/h8H,(H4,5,6,7,9,10) C4H5N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-18019 InChIKey SPOYOCCBDWULRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18021 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O C50H74O3 0 Marvin 26.1 7 2026-09-18 +CPD-18021 InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 C50H74O3 0 Marvin 26.1 7 2026-09-18 +CPD-18021 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N Marvin 26.1 7 2026-09-18 +CPD-18023 SMILE CC(C)\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18023 InChI InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18023 InChIKey GJLUGLKKLPHWPU-SYLRIUJSSA-I Marvin 26.1 7 2026-09-18 +CPD-18024 SMILE O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-18024 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-18024 InChIKey WBHJALJLPRKCBI-BNHYGAARSA-L Marvin 26.1 7 2026-09-18 +CPD-18026 SMILE COC(=O)c1c(C)c2OCOc2c2[C@@H]3COC(=O)[C@@]4(CS[C@@H]([C@H]5[C@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N35)c12)NCCc1cc(O)c(OC)cc41 C39H43N3O11S 0 Marvin 26.1 7 2026-09-18 +CPD-18026 InChI InChI=1S/C39H43N3O11S/c1-16-9-19-10-21-36(45)42-22-13-51-38(47)39(20-12-24(48-4)23(43)11-18(20)7-8-40-39)14-54-35(30(42)29(41(21)3)26(19)31(44)32(16)49-5)28-25(37(46)50-6)17(2)33-34(27(22)28)53-15-52-33/h9,11-12,21-22,29-30,35-36,40,43-45H,7-8,10,13-15H2,1-6H3/t21-,22-,29-,30+,35+,36-,39-/m0/s1 C39H43N3O11S 0 Marvin 26.1 7 2026-09-18 +CPD-18026 InChIKey UTTHGGZTYIAJCP-UTFQCNFPSA-N Marvin 26.1 7 2026-09-18 +CPD-18027 SMILE COC1=C(C)C(=O)C2=C(C(CO)N3C(C#N)C4CC5C6OCCN6C2C3C5N4C)C1=O C22H26N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18027 InChI InChI=1S/C22H26N4O5/c1-9-19(28)15-14(20(29)21(9)30-3)13(8-27)26-12(7-23)11-6-10-16(24(11)2)18(26)17(15)25-4-5-31-22(10)25/h10-13,16-18,22,27H,4-6,8H2,1-3H3 C22H26N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18027 InChIKey KDWXMIJUXUSUMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18028 SMILE COc1cccc2C[C@H]3[C@H]4[C@@H](C[C@@H]([C@H]5OC[C@H](N35)c12)N4C)C([O-])=O C18H21N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18028 InChI InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/p-1/t10-,11+,12+,13+,16-,17-/m1/s1 C18H21N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18028 InChIKey VOUMVHRRAVBACH-RXCQEBQVSA-M Marvin 26.1 7 2026-09-18 +CPD-18029 SMILE COc1c(C)cc(C[C@H]([NH3+])C([O-])=O)cc1O C11H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-18029 InChI InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1 C11H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-18029 InChIKey WCPBEUSWIVLNSK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-1803 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-1803 InChI InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13-/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-1803 InChIKey DUOKWMWKFGDUDQ-GRRZBWEESA-L Marvin 26.1 7 2026-09-18 +CPD-18030 SMILE COc1c(C)cc2C[C@H]3[C@@H]4N[C@@H](Cc5c(O)c(C)c(OC)c(O)c45)[C@H](O)N3[C@@H](CNC(=O)[C@H](C)NC([*])=O)c2c1O C28H35N4O8 0 Marvin 26.1 7 2026-09-18 +CPD-18031 SMILE CCCCc1ccc(nc1)C([O-])=O C10H12NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-18031 InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10H12NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-18031 InChIKey DGMPVYSXXIOGJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18032 SMILE C[C@H](O)CCc1ccc(nc1)C([O-])=O C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18032 InChI InChI=1S/C10H13NO3/c1-7(12)2-3-8-4-5-9(10(13)14)11-6-8/h4-7,12H,2-3H2,1H3,(H,13,14)/p-1/t7-/m0/s1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18032 InChIKey GYQWAMYDGNUNNL-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-18033 SMILE [O-]C(=O)c1ccc(CCC=C)cn1 C10H10NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-18033 InChI InChI=1S/C10H11NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h2,5-7H,1,3-4H2,(H,12,13)/p-1 C10H10NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-18033 InChIKey CHNSJWFYRAXVMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18034 SMILE CCCCc1ccc(nc1)C(=O)OC C11H15NO2 0 Marvin 26.1 7 2026-09-18 +CPD-18034 InChI InChI=1S/C11H15NO2/c1-3-4-5-9-6-7-10(12-8-9)11(13)14-2/h6-8H,3-5H2,1-2H3 C11H15NO2 0 Marvin 26.1 7 2026-09-18 +CPD-18034 InChIKey QHFSYCQAXCWCQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18035 SMILE CCCCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N3O8PS 0 Marvin 26.1 7 2026-09-18 +CPD-18036 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])[C@H](C)[NH3+])N3[C@@H](O)[C@@H]4Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]3C2)N4C)C1=O C28H36N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-18036 InChI InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)/t13-,16-,17-,18-,21-,28-/m0/s1 C28H36N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-18036 InChIKey GKUZBRIJGIGFKC-DODRDYGUSA-N Marvin 26.1 7 2026-09-18 +CPD-18037 SMILE CO[C@@H]1[C@@H]2[C@H](O)N3[C@@H](CN=C([O-])[C@H](C)[NH3+])C4=C(C[C@H]3[C@H](N2C)c2c(O)c(OC)c(C)c(O)c12)C(=O)C(C)=C(OC)C4=O C29H38N4O9 0 Marvin 26.1 7 2026-09-18 +CPD-18037 InChI InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19-,20?,27-,29-/m0/s1 C29H38N4O9 0 Marvin 26.1 7 2026-09-18 +CPD-18037 InChIKey QSLZNGPMBOCIAZ-KMBUAGLISA-N Marvin 26.1 7 2026-09-18 +CPD-18039 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])C(C)[NH3+])N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)[C@@H]3C#N)C1=O C29H33N5O7 0 Marvin 26.1 7 2026-09-18 +CPD-18039 InChI InChI=1S/C29H33N5O7/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(33(22)4)18(9-30)34(17)19(10-32-29(39)13(3)31)20(14)25(37)27(11)40-5/h13,16-19,22H,7-8,10,31H2,1-6H3,(H,32,39)/t13?,16-,17-,18-,19-,22-/m0/s1 C29H33N5O7 0 Marvin 26.1 7 2026-09-18 +CPD-18039 InChIKey KLKJKXQSKPPFSJ-NRBTTYPXSA-N Marvin 26.1 7 2026-09-18 +CPD-18040 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])C(C)[NH3+])N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O C28H34N4O8 0 Marvin 26.1 7 2026-09-18 +CPD-18040 InChI InChI=1S/C28H34N4O8/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(31(20)4)28(38)32(15)17(9-30-27(37)12(3)29)18(13)23(35)25(10)39-5/h12,15-17,20,28,38H,7-9,29H2,1-6H3,(H,30,37)/t12?,15-,16-,17-,20-,28-/m0/s1 C28H34N4O8 0 Marvin 26.1 7 2026-09-18 +CPD-18040 InChIKey VEMFXBJKYGFIRD-RSBOUXKJSA-N Marvin 26.1 7 2026-09-18 +CPD-18041 SMILE COC1=C(C)C(=O)C2=C([C@H](CNC(=O)C(C)=O)N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O C28H31N3O9 0 Marvin 26.1 7 2026-09-18 +CPD-18041 InChI InChI=1S/C28H31N3O9/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(30(20)4)28(38)31(15)17(9-29-27(37)12(3)32)18(13)23(35)25(10)39-5/h15-17,20,28,38H,7-9H2,1-6H3,(H,29,37)/t15-,16-,17-,20-,28-/m0/s1 C28H31N3O9 0 Marvin 26.1 7 2026-09-18 +CPD-18041 InChIKey FKBKETJRCKZDAM-TVWJAPESSA-N Marvin 26.1 7 2026-09-18 +CPD-18042 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14 0 Marvin 26.1 7 2026-09-18 +CPD-18043 SMILE NC1=Cc2cc(O)c(O)cc2N2[C@@H](CC[NH+]=C12)C(=O)N[*] C13H14N4O3 1 Marvin 26.1 7 2026-09-18 +CPD-18044 SMILE CCCCCCCCCCCCCC(O)=N[C@@H](CCC([O-])=NC(Cc1ccc(O)cc1)C1=[NH+]CC[C@H](N1)C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCN([O-])C=O)C([O-])=N[C@H]1CCCCN=C([O-])[C@@H]([NH+]=C([O-])[C@@H](N=C([O-])[C@H](CCCN(O)C=O)N=C1[O-])C(C)O)C(C)O)C([O-])=O C70H107N18O22 -9 Marvin 26.1 7 2026-09-18 +CPD-18044 InChI InChI=1S/C70H115N18O22/c1-4-5-6-7-8-9-10-11-12-13-14-24-55(96)76-51(69(107)108)29-30-56(97)77-52(37-44-25-27-45(95)28-26-44)59-73-34-31-50(78-59)63(101)84-54(39-90)65(103)81-47(21-17-33-75-70(71)72)62(100)83-53(38-89)66(104)82-48(22-18-35-87(109)40-91)61(99)79-46-20-15-16-32-74-67(105)57(42(2)93)86-68(106)58(43(3)94)85-64(102)49(80-60(46)98)23-19-36-88(110)41-92/h25-28,40-43,46-54,57-58,89-90,93-95,110H,4-24,29-39H2,1-3H3,(H,73,78)(H,74,105)(H,76,96)(H,77,97)(H,79,99)(H,80,98)(H,81,103)(H,82,104)(H,83,100)(H,84,101)(H,85,102)(H,86,106)(H,107,108)(H4,71,72,75)/q-1/p-8/t42?,43?,46-,47-,48-,49-,50-,51-,52?,53-,54-,57-,58-/m0/s1 C70H107N18O22 -9 Marvin 26.1 7 2026-09-18 +CPD-18044 InChIKey DVBLVQULNNNQCB-BTDMIFMPSA-F Marvin 26.1 7 2026-09-18 +CPD-18045 SMILE CC(=O)c1c(O)cc(O)c(C(C)=O)c1O C10H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-18045 InChI InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 C10H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-18045 InChIKey PIFFQYJYNWXNGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18046 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 +CPD-18046 InChI InChI=1S/C18H37N4O14P/c19-2-6-10(25)11(26)12(27)17(32-6)34-14-4(20)1-5(21)15(13(14)28)35-18-16(36-37(29,30)31)8(22)9(24)7(3-23)33-18/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6+,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 +CPD-18046 InChIKey BYDMXKGWWVIYQK-RNYPGETLSA-P Marvin 26.1 7 2026-09-18 +CPD-18047 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H41N5O13P 3 Marvin 26.1 7 2026-09-18 +CPD-18047 InChI InChI=1S/C18H38N5O13P/c19-2-6-11(26)12(27)9(23)17(32-6)34-14-4(20)1-5(21)15(13(14)28)35-18-16(36-37(29,30)31)8(22)10(25)7(3-24)33-18/h4-18,24-28H,1-3,19-23H2,(H2,29,30,31)/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O13P 3 Marvin 26.1 7 2026-09-18 +CPD-18047 InChIKey WTVPFYFBRXKERY-XKKMFIIVSA-Q Marvin 26.1 7 2026-09-18 +CPD-18048 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H41N5O12P 3 Marvin 26.1 7 2026-09-18 +CPD-18048 InChI InChI=1S/C18H38N5O12P/c19-3-9-8(25)2-7(22)17(31-9)33-14-5(20)1-6(21)15(13(14)27)34-18-16(35-36(28,29)30)11(23)12(26)10(4-24)32-18/h5-18,24-27H,1-4,19-23H2,(H2,28,29,30)/p+3/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O12P 3 Marvin 26.1 7 2026-09-18 +CPD-18048 InChIKey CIJQBUDKHBXHON-PBHPGRRBSA-Q Marvin 26.1 7 2026-09-18 +CPD-18049 SMILE [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)O1 C18H41N5O11P 3 Marvin 26.1 7 2026-09-18 +CPD-18049 InChI InChI=1S/C18H38N5O11P/c19-4-6-1-2-7(20)17(30-6)32-14-8(21)3-9(22)15(13(14)26)33-18-16(34-35(27,28)29)11(23)12(25)10(5-24)31-18/h6-18,24-26H,1-5,19-23H2,(H2,27,28,29)/p+3/t6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O11P 3 Marvin 26.1 7 2026-09-18 +CPD-18049 InChIKey MXMQTHMIKQNHFR-RIAUZLPBSA-Q Marvin 26.1 7 2026-09-18 +CPD-18050 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP([O-])([O-])=O C22H47N6O13P 2 Marvin 26.1 7 2026-09-18 +CPD-18050 InChI InChI=1S/C22H45N6O13P/c23-4-3-12(30)20(33)28-11-5-10(26)17(39-21-9(25)2-1-8(6-24)37-21)16(32)18(11)40-22-19(41-42(34,35)36)14(27)15(31)13(7-29)38-22/h8-19,21-22,29-32H,1-7,23-27H2,(H,28,33)(H2,34,35,36)/p+2/t8-,9+,10-,11+,12-,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 C22H47N6O13P 2 Marvin 26.1 7 2026-09-18 +CPD-18050 InChIKey LSGFDPXVLWDLSF-VGNKJVEZSA-P Marvin 26.1 7 2026-09-18 +CPD-18051 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP([O-])([O-])=O C22H45N5O16P 1 Marvin 26.1 7 2026-09-18 +CPD-18051 InChI InChI=1S/C22H44N5O16P/c23-2-1-8(29)20(35)27-7-3-6(25)17(41-21-15(33)14(32)13(31)9(4-24)39-21)16(34)18(7)42-22-19(43-44(36,37)38)11(26)12(30)10(5-28)40-22/h6-19,21-22,28-34H,1-5,23-26H2,(H,27,35)(H2,36,37,38)/p+1/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 C22H45N5O16P 1 Marvin 26.1 7 2026-09-18 +CPD-18051 InChIKey NWJZMCKMOQEJBD-UYFVGKHTSA-O Marvin 26.1 7 2026-09-18 +CPD-18052 SMILE C[NH2+][C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H41N5O10P 3 Marvin 26.1 7 2026-09-18 +CPD-18052 InChI InChI=1S/C19H38N5O10P/c1-19(26)7-30-18(15(16(19)24-2)34-35(27,28)29)33-14-11(23)5-10(22)13(12(14)25)32-17-9(21)4-3-8(6-20)31-17/h3,9-18,24-26H,4-7,20-23H2,1-2H3,(H2,27,28,29)/p+3/t9-,10+,11-,12+,13-,14+,15-,16-,17-,18+,19+/m1/s1 C19H41N5O10P 3 Marvin 26.1 7 2026-09-18 +CPD-18052 InChIKey OVOHVJVZOJPCOH-YLCAPIJQSA-Q Marvin 26.1 7 2026-09-18 +CPD-18053 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1OP([O-])([O-])=O C21H45N5O10P 3 Marvin 26.1 7 2026-09-18 +CPD-18053 InChI InChI=1S/C21H42N5O10P/c1-4-26-13-7-12(24)15(34-19-11(23)6-5-10(8-22)33-19)14(27)16(13)35-20-17(36-37(29,30)31)18(25-3)21(2,28)9-32-20/h5,11-20,25-28H,4,6-9,22-24H2,1-3H3,(H2,29,30,31)/p+3/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20+,21+/m1/s1 C21H45N5O10P 3 Marvin 26.1 7 2026-09-18 +CPD-18053 InChIKey OSJVQLVTXRKQCU-SRMZGXPFSA-Q Marvin 26.1 7 2026-09-18 +CPD-18054 SMILE COC(=O)\C(=C\C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-] C23H28NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18054 InChI InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/p-1/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22-,23-/m0/s1 C23H28NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18054 InChIKey FZFYFSUIOSWLHW-UNZVFGKVSA-M Marvin 26.1 7 2026-09-18 +CPD-18055 SMILE C\C=C(/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-])\C([O-])=O C22H25NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-18055 InChI InChI=1S/C22H27NO7/c1-5-16(18(26)27)12-14(3)11-13(2)7-6-8-15(4)17(25)22-19(30-22)21(29,9-10-24)23-20(22)28/h5-8,11-12,19,24,29H,9-10H2,1-4H3,(H,23,28)(H,26,27)/p-2/b7-6+,13-11+,14-12+,15-8+,16-5+/t19-,21-,22-/m0/s1 C22H25NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-18055 InChIKey XHUWOZSYNQDIPZ-WTMYMIRESA-L Marvin 26.1 7 2026-09-18 +CPD-18056 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-] C22H28NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18056 InChI InChI=1S/C22H29NO6/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)18(26)22-19(29-22)21(28,9-10-24)23-20(22)27/h5-8,11-12,19,24-25,28H,9-10,13H2,1-4H3,(H,23,27)/p-1/b7-6+,14-11+,15-12+,16-8+,17-5+/t19-,21-,22-/m0/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18056 InChIKey ASBKGJSDHSLXIL-AYKBXPPYSA-M Marvin 26.1 7 2026-09-18 +CPD-18057 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)C1=CC(CCO)N=C1[O-] C22H28NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-18057 InChI InChI=1S/C22H29NO4/c1-5-18(14-25)12-16(3)11-15(2)7-6-8-17(4)21(26)20-13-19(9-10-24)23-22(20)27/h5-8,11-13,19,24-25H,9-10,14H2,1-4H3,(H,23,27)/p-1/b7-6+,15-11+,16-12+,17-8+,18-5+ C22H28NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-18057 InChIKey BXRAGMDRNOMBQY-FMKUDDBASA-M Marvin 26.1 7 2026-09-18 +CPD-18058 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)C1=CC(CCO)N=C1[O-] C22H28NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18058 InChI InChI=1S/C22H29NO3/c1-6-15(2)12-17(4)13-16(3)8-7-9-18(5)21(25)20-14-19(10-11-24)23-22(20)26/h6-9,12-14,19,24H,10-11H2,1-5H3,(H,23,26)/p-1/b8-7+,15-6-,16-13+,17-12+,18-9+ C22H28NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18058 InChIKey WLLPAVXJVZPQLM-JMMAOSCDSA-M Marvin 26.1 7 2026-09-18 +CPD-18059 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-18060 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@H](CCO)N=C2[O-] C22H28NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18060 InChI InChI=1S/C22H29NO5/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)19(26)22-20(28-22)18(9-10-24)23-21(22)27/h5-8,11-12,18,20,24-25H,9-10,13H2,1-4H3,(H,23,27)/p-1/b7-6+,14-11+,15-12+,16-8+,17-5+/t18-,20+,22+/m1/s1 C22H28NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18060 InChIKey JRILNOGTDDRWKP-LXBAPMGGSA-M Marvin 26.1 7 2026-09-18 +CPD-18062 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H25N4O14P -2 Marvin 26.1 7 2026-09-18 +CPD-18062 InChI InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H25N4O14P -2 Marvin 26.1 7 2026-09-18 +CPD-18062 InChIKey DRAKZHNWGXXUTP-XKKDATLGSA-L Marvin 26.1 7 2026-09-18 +CPD-18063 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-18 +CPD-18063 InChI InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-18 +CPD-18063 InChIKey GOPKKCUKKPELKY-HXUQBWEZSA-N Marvin 26.1 7 2026-09-18 +CPD-18064 SMILE O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18064 InChI InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18064 InChIKey RSSDMTJWCNYGHQ-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 +CPD-18065 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)C[NH3+])C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H137N3O29P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18065 InChI InChI=1S/C76H143N3O29P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)78-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(79-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-77/h53-60,65-74,80-85,90-91H,5-52,77H2,1-4H3,(H,78,86)(H,79,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-6/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H137N3O29P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18065 InChIKey IQKHBEQGCLYPKV-ACUQGRCXSA-H Marvin 26.1 7 2026-09-18 +CPD-18066 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)C[NH3+])C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H136N3O32P3 -8 Marvin 26.1 7 2026-09-18 +CPD-18066 InChI InChI=1S/C76H144N3O32P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)78-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(79-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-77/h53-60,65-74,80-84,89-90H,5-52,77H2,1-4H3,(H,78,85)(H,79,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-8/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H136N3O32P3 -8 Marvin 26.1 7 2026-09-18 +CPD-18066 InChIKey ZSEMEZNMCGDQGV-ACUQGRCXSA-F Marvin 26.1 7 2026-09-18 +CPD-18067 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC([O-])=NC(CO)CCO C22H32NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-18067 InChI InChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27)/p-1/b8-7+,16-6-,17-13+,18-12+,19-9+ C22H32NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-18067 InChIKey BJAGVXYLVWYBQF-VOJFKGDTSA-M Marvin 26.1 7 2026-09-18 +CPD-18068 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC([O-])=NC(CO)CCO C22H32NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18068 InChI InChI=1S/C22H33NO5/c1-5-19(14-25)12-17(3)11-16(2)7-6-8-18(4)21(27)13-22(28)23-20(15-26)9-10-24/h5-8,11-12,20,24-26H,9-10,13-15H2,1-4H3,(H,23,28)/p-1/b7-6+,16-11+,17-12+,18-8+,19-5+ C22H32NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18068 InChIKey XAQPTFWOZFYBOH-NXHKTFJCSA-M Marvin 26.1 7 2026-09-18 +CPD-18070 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-18 +CPD-18070 InChI InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-18 +CPD-18070 InChIKey IUPCWCLVECYZRV-PJIGYSDQSA-O Marvin 26.1 7 2026-09-18 +CPD-18072 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C C31H54NO7 1 Marvin 26.1 7 2026-09-18 +CPD-18072 InChI InChI=1S/C31H53NO7/c1-10-23-15-19(4)25(33)13-12-18(3)14-20(5)27(11-2)38-28(35)17-26(34)22(7)30(23)39-31-29(36)24(32(8)9)16-21(6)37-31/h12-14,19-24,26-27,29-31,34,36H,10-11,15-17H2,1-9H3/p+1/b13-12+,18-14+/t19-,20+,21-,22+,23+,24+,26-,27-,29-,30-,31-/m1/s1 C31H54NO7 1 Marvin 26.1 7 2026-09-18 +CPD-18072 InChIKey JXDJMMZRVGWZJB-KBQANNOCSA-O Marvin 26.1 7 2026-09-18 +CPD-18073 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-18 +CPD-18073 InChI InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/p+1/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-18 +CPD-18073 InChIKey QBBYUEGIXAMUPX-RBVKXQQESA-O Marvin 26.1 7 2026-09-18 +CPD-18074 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@@H]1C C31H54NO9 1 Marvin 26.1 7 2026-09-18 +CPD-18074 InChI InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H54NO9 1 Marvin 26.1 7 2026-09-18 +CPD-18074 InChIKey GRMXJKDVOPKCDG-PJIGYSDQSA-O Marvin 26.1 7 2026-09-18 +CPD-18075 SMILE CC(CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H84O2 0 Marvin 26.1 7 2026-09-18 +CPD-18075 InChI InChI=1S/C56H84O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49,57-58H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+ C56H84O2 0 Marvin 26.1 7 2026-09-18 +CPD-18075 InChIKey JPJNJGUVBIIAPD-ISIUCFNPSA-N Marvin 26.1 7 2026-09-18 +CPD-18076 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InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ C56H81O6S -1 Marvin 26.1 7 2026-09-18 +CPD-18196 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M Marvin 26.1 7 2026-09-18 +CPD-18197 SMILE COc1cc(OC)c2C(=O)C3=C(CC(C)(O)OC3=O)C(=O)c2c1O C16H14O8 0 Marvin 26.1 7 2026-09-18 +CPD-18197 InChI InChI=1S/C16H14O8/c1-16(21)5-6-9(15(20)24-16)14(19)10-7(22-2)4-8(23-3)13(18)11(10)12(6)17/h4,18,21H,5H2,1-3H3 C16H14O8 0 Marvin 26.1 7 2026-09-18 +CPD-18197 InChIKey AMGBYYVWJBYSHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18198 SMILE NC1=C(S)\C(=C/[S-])N=C1[O-] C5H4N2OS2 -2 Marvin 26.1 7 2026-09-18 +CPD-18198 InChI InChI=1S/C5H6N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,9-10H,6H2,(H,7,8)/p-2/b2-1+ C5H4N2OS2 -2 Marvin 26.1 7 2026-09-18 +CPD-18198 InChIKey ZOBRMFOBEGTXDO-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +CPD-18199 SMILE CC([O-])=NC1=C(S)\C(=C/[S-])N=C1[O-] C7H5N2O2S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18199 InChI InChI=1S/C7H8N2O2S2/c1-3(10)8-5-6(13)4(2-12)9-7(5)11/h2,12-13H,1H3,(H,8,10)(H,9,11)/p-3/b4-2+ C7H5N2O2S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18199 InChIKey LGIRKHAVJNMPDP-DUXPYHPUSA-K Marvin 26.1 7 2026-09-18 +CPD-182 SMILE CC1=CC(=O)Oc2cc(O)ccc12 C10H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-182 InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 C10H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-182 InChIKey HSHNITRMYYLLCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18201 SMILE [O-]C1=N\C(=C\S)C(S)C1=N C5H5N2OS2 -1 Marvin 26.1 7 2026-09-18 +CPD-18201 InChI InChI=1S/C5H6N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,4,6,9-10H,(H,7,8)/p-1/b2-1+,6-3? C5H5N2OS2 -1 Marvin 26.1 7 2026-09-18 +CPD-18201 InChIKey NPIQAWSIYDPIFA-LLCPMXLLSA-M Marvin 26.1 7 2026-09-18 +CPD-18202 SMILE [NH3+]C1C(S)\C(=C/S)N=C1[O-] C5H8N2OS2 0 Marvin 26.1 7 2026-09-18 +CPD-18202 InChI InChI=1S/C5H8N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,3-4,9-10H,6H2,(H,7,8)/b2-1+ C5H8N2OS2 0 Marvin 26.1 7 2026-09-18 +CPD-18202 InChIKey BQADNJZQJRCGIG-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 +CPD-18203 SMILE [NH3+]C1C(S)C(C=S)(N=C1[O-])C([O-])=O C6H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-18203 InChI InChI=1S/C6H8N2O3S2/c7-2-3(13)6(1-12,5(10)11)8-4(2)9/h1-3,13H,7H2,(H,8,9)(H,10,11)/p-1 C6H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-18203 InChIKey HMFSLSIWMRHWGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18204 SMILE CCCCC\C=C\C(C)CCCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18204 InChI InChI=1S/C19H36O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h12,15,18H,3-11,13-14,16-17H2,1-2H3,(H,20,21)/p-1/b15-12+ C19H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18204 InChIKey ATAFFFIQYLMZPZ-NTCAYCPXSA-M Marvin 26.1 7 2026-09-18 +CPD-18205 SMILE CCCCCc1cc(C)c(CCCCCCCCC([O-])=O)o1 C19H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18205 InChI InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)/p-1 C19H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18205 InChIKey TUQVXFOSXOCQCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18206 SMILE C\C=C1/N=C([O-])\[C@H]2CSSCC\C=C\[C@H](CC([O-])=N[C@H](C(C)C)C([O-])=N2)OC(=O)[C@@H](\[NH+]=C/1\O)C(C)C C24H34N4O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-18206 InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/p-2/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1 C24H34N4O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-18206 InChIKey OHRURASPPZQGQM-GCCNXGTGSA-L Marvin 26.1 7 2026-09-18 +CPD-18207 SMILE COC1=CC(=O)c2c(O)c3C(=O)c4c(C)cc(OC)cc4Oc3c(O)c2C1=O C20H14O8 0 Marvin 26.1 7 2026-09-18 +CPD-18207 InChI InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3 C20H14O8 0 Marvin 26.1 7 2026-09-18 +CPD-18207 InChIKey ZOQMSOSJEWBMHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18208 SMILE Cc1cc([O-])cc2Oc3cc4cc(O)cc(O)c4c([O-])c3C(=O)c12 C18H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18208 InChI InChI=1S/C18H12O6/c1-7-2-9(19)6-13-14(7)17(22)16-12(24-13)4-8-3-10(20)5-11(21)15(8)18(16)23/h2-6,19-21,23H,1H3/p-2 C18H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18208 InChIKey NHQTZEGDZSRZIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18209 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H44N3O17PS 0 Marvin 26.1 7 2026-09-18 +CPD-1821 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 +CPD-1821 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 +CPD-1821 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD-18210 SMILE Cc1cc([O-])cc2Oc3cc4c(O)c(O)cc(O)c4c([O-])c3C(=O)c12 C18H10O7 -2 Marvin 26.1 7 2026-09-18 +CPD-18210 InChI InChI=1S/C18H12O7/c1-6-2-7(19)3-11-13(6)17(23)15-12(25-11)4-8-14(18(15)24)9(20)5-10(21)16(8)22/h2-5,19-22,24H,1H3/p-2 C18H10O7 -2 Marvin 26.1 7 2026-09-18 +CPD-18210 InChIKey MCCXJTKYHJTAKG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18211 SMILE Cc1cc([O-])cc2Oc3c(O)c4C(=O)C([O-])=CC(=O)c4c(O)c3C(=O)c12 C18H8O8 -2 Marvin 26.1 7 2026-09-18 +CPD-18211 InChI InChI=1S/C18H10O8/c1-5-2-6(19)3-9-10(5)15(23)13-16(24)11-7(20)4-8(21)14(22)12(11)17(25)18(13)26-9/h2-4,19,21,24-25H,1H3/p-2 C18H8O8 -2 Marvin 26.1 7 2026-09-18 +CPD-18211 InChIKey IOUBXOBOOBQUHW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18212 SMILE COc1cc(C)c2C(=O)c3c(O)c4C(=O)C=C([O-])C(=O)c4c(O)c3Oc2c1 C19H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18212 InChI InChI=1S/C19H12O8/c1-6-3-7(26-2)4-10-11(6)16(23)14-17(24)12-8(20)5-9(21)15(22)13(12)18(25)19(14)27-10/h3-5,21,24-25H,1-2H3/p-1 C19H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18212 InChIKey WHMNETKWDHZROP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18213 SMILE Cc1cc([O-])cc2Oc3cc4C(=O)C([O-])=CC(=O)c4c(O)c3C(=O)c12 C18H8O7 -2 Marvin 26.1 7 2026-09-18 +CPD-18213 InChI InChI=1S/C18H10O7/c1-6-2-7(19)3-11-13(6)17(23)15-12(25-11)4-8-14(18(15)24)9(20)5-10(21)16(8)22/h2-5,19,21,24H,1H3/p-2 C18H8O7 -2 Marvin 26.1 7 2026-09-18 +CPD-18213 InChIKey PJMLGLUIIZSFMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18214 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C1O[C@]21C C22H26NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18214 InChI InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/p-1/b7-6+,10-8+,15-13-/t11-,12-,17-,18?,19?,21+,22?/m1/s1 C22H26NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18214 InChIKey URGUBECARCAPRI-MATNAQEJSA-M Marvin 26.1 7 2026-09-18 +CPD-18215 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)[C@@H](O)C1O[C@]21C C22H28NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18215 InChI InChI=1S/C22H29NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,16-19,24,26H,9H2,1-5H3,(H,23,27)/p-1/b7-6+,10-8+,15-13-/t11-,12-,16-,17-,18?,19?,21+,22?/m1/s1 C22H28NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18215 InChIKey PPAGWZPNZAEPAJ-HUKGLPIOSA-M Marvin 26.1 7 2026-09-18 +CPD-18216 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C1O[C@]21CO C22H26NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-18216 InChI InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/p-1/b6-5+,10-7+,15-13-/t11-,12-,17-,18?,19?,21?,22+/m1/s1 C22H26NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-18216 InChIKey LYJKREGDQDJIDC-OLLBESOUSA-M Marvin 26.1 7 2026-09-18 +CPD-18217 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC(CC=C2C)[C@@H]1C C22H28NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18217 InChI InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26)/p-1/b8-6+,12-10+,19-16-/t13-,15+,18?,20-,22?/m1/s1 C22H28NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18217 InChIKey WWRZQUIPJGHZFD-YYYSPZRHSA-M Marvin 26.1 7 2026-09-18 +CPD-18218 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C=C2C C22H26NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18218 InChI InChI=1S/C22H27NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,19-,20?,22?/m1/s1 C22H26NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18218 InChIKey WORJTWSOUPGODS-JFKYFUHISA-M Marvin 26.1 7 2026-09-18 +CPD-18219 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H](O)C=C2C)[C@@H]1C C22H28NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18219 InChI InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20?,22?/m1/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18219 InChIKey ADEAEUKXVJOXIM-FFIMWSCDSA-M Marvin 26.1 7 2026-09-18 +CPD-1822 SMILE Oc1ccc(cc1O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H8O10S -2 Marvin 26.1 7 2026-09-18 +CPD-1822 InChI InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C15H8O10S -2 Marvin 26.1 7 2026-09-18 +CPD-1822 InChIKey DNAYVNOVGHZZLH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18220 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@H](O)C=C2C)[C@@H]1C C22H28NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18220 InChI InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,16-,19-,20?,22?/m1/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18220 InChIKey ADEAEUKXVJOXIM-AOYOPVBSSA-M Marvin 26.1 7 2026-09-18 +CPD-18221 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC(C=C[C@@]22CO2)[C@@H]1C C22H26NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18221 InChI InChI=1S/C22H27NO6/c1-12(5-6-15(24)18-16(25)10-23-20(18)26)9-13(2)19-14(3)17-7-8-22(11-27-22)21(4,28-17)29-19/h5-9,13-14,17,19,24H,10-11H2,1-4H3,(H,23,26)/p-1/b6-5+,12-9+,18-15-/t13-,14+,17?,19-,21?,22-/m1/s1 C22H26NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18221 InChIKey LTYHWFXVSQHTQH-KEDPETNPSA-M Marvin 26.1 7 2026-09-18 +CPD-18222 SMILE CN=C([O-])[C@@H](C)C1N(C2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\[O-])/C=C/C(/C)=C/[C@@H](C)[C@H]2OC3(C)OC(C=C[C@@]33CO3)[C@@H]2C)C1=O C32H42N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-18222 InChI InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/p-2/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23?,24?,26?,28-,31?,32-/m1/s1 C32H42N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-18222 InChIKey KVTPRMVXYZKLIG-JRVYQZSFSA-L Marvin 26.1 7 2026-09-18 +CPD-18223 SMILE COC(=O)C1[C@@H](C)O[C@@]2(C)C[C@@H](O)C3OC12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]3C C26H34NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-18223 InChI InChI=1S/C26H35NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,17,20-22,28-29H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16-/t13-,14-,15-,17-,20?,21-,22?,25+,26?/m1/s1 C26H34NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-18223 InChIKey XTFVSJHOEQKCEP-SEBXKRPUSA-M Marvin 26.1 7 2026-09-18 +CPD-18224 SMILE COC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]3C C26H32NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-18224 InChI InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16-/t13-,14-,15-,20?,21-,22?,25+,26?/m1/s1 C26H32NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-18224 InChIKey DTURANKMSHIDDI-XPBFBSQVSA-M Marvin 26.1 7 2026-09-18 +CPD-18225 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)C(O)C1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18225 InChI InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/p-1/t8-,9-,10?,11+,12-,13-,14?,15+/m0/s1 C20H37N8O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18225 InChIKey KTOQSCPKEQMTEY-KLGCCFLXSA-M Marvin 26.1 7 2026-09-18 +CPD-18226 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O7 -1 Marvin 26.1 7 2026-09-18 +CPD-18226 InChI InChI=1S/C20H38N8O7/c1-8(2)15(18(33)34)27-16(31)9(3)25-17(32)14(22)11(21)4-5-12(29)13(30)6-10-7-28(20(24)35)19(23)26-10/h8-15,29-30H,4-7,21-22H2,1-3H3,(H2,23,26)(H2,24,35)(H,25,32)(H,27,31)(H,33,34)/p-1/t9-,10?,11-,12+,13-,14-,15-/m0/s1 C20H37N8O7 -1 Marvin 26.1 7 2026-09-18 +CPD-18226 InChIKey YLQGBTCZCVMFGN-DUHXVTABSA-M Marvin 26.1 7 2026-09-18 +CPD-18227 SMILE O[C@H](CCCC([O-])=O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1 C10H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18227 InChI InChI=1S/C10H18N4O4/c11-9-13-6(5-14(9)10(12)18)4-7(15)2-1-3-8(16)17/h6-7,15H,1-5H2,(H2,11,13)(H2,12,18)(H,16,17)/t6?,7-/m1/s1 C10H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18227 InChIKey CXRAZENRYGPIMC-COBSHVIPSA-N Marvin 26.1 7 2026-09-18 +CPD-18228 SMILE CC(C)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18228 InChI InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18228 InChIKey LIWMQSWFLXEGMA-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +CPD-18229 SMILE N[C@@H]([C@@H]([NH3+])CCC[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C12H25N6O4 1 Marvin 26.1 7 2026-09-18 +CPD-18229 InChI InChI=1S/C12H24N6O4/c13-8(9(14)10(20)21)3-1-2-7(19)4-6-5-18(12(16)22)11(15)17-6/h6-9,19H,1-5,13-14H2,(H2,15,17)(H2,16,22)(H,20,21)/p+1/t6?,7-,8+,9+/m1/s1 C12H25N6O4 1 Marvin 26.1 7 2026-09-18 +CPD-18229 InChIKey PDYAFMBYZDKRQQ-UXGQUHLOSA-O Marvin 26.1 7 2026-09-18 +CPD-1823 SMILE Cn1cncc1C[C@H]([NH3+])C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-1823 InChI InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-1823 InChIKey JDHILDINMRGULE-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-18230 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18230 InChI InChI=1S/C20H38N8O6/c1-9(2)15(18(32)33)27-16(30)10(3)25-17(31)14(22)13(21)6-4-5-12(29)7-11-8-28(20(24)34)19(23)26-11/h9-15,29H,4-8,21-22H2,1-3H3,(H2,23,26)(H2,24,34)(H,25,31)(H,27,30)(H,32,33)/p-1/t10-,11?,12+,13-,14-,15-/m0/s1 C20H37N8O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18230 InChIKey ILDADGPBBGQETJ-OWCYQLMHSA-M Marvin 26.1 7 2026-09-18 +CPD-18231 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-18231 InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-18231 InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-18 +CPD-18232 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 +CPD-18232 InChI InChI=1S/C73H122N3O15P/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-87-92(85,86)91-73-66(76-62(15)80)69(67(81)63(48-77)88-73)89-72-65(75-61(14)79)64(74-60(13)78)68(82)70(90-72)71(83)84/h28,30,32,34,36,38,40,42,44,49,59,63-70,72-73,77,81-82H,16-27,29,31,33,35,37,39,41,43,45-48H2,1-15H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-5/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59?,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-/m1/s1 C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 +CPD-18232 InChIKey KJSBFOQQOUNHAJ-QIHRWRMLSA-I Marvin 26.1 7 2026-09-18 +CPD-18234 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-18 +CPD-18234 InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-18 +CPD-18234 InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 +CPD-18236 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4P -1 Marvin 26.1 7 2026-09-18 +CPD-18237 SMILE [NH3+][C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C([O-])=N[C@@H](CNC([O-])=[NH2+])C([O-])=N C13H28N6O8 0 Marvin 26.1 7 2026-09-18 +CPD-18237 InChI InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C13H28N6O8 0 Marvin 26.1 7 2026-09-18 +CPD-18237 InChIKey FYIPKJHNWFVEIR-FXQWNPMTSA-N Marvin 26.1 7 2026-09-18 +CPD-18238 SMILE [O-]C(=O)OP([O-])([O-])=O CO6P -3 Marvin 26.1 7 2026-09-18 +CPD-18238 InChI InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO6P -3 Marvin 26.1 7 2026-09-18 +CPD-18238 InChIKey LQQCGEGRINLHDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-18239 SMILE N[C@@H]([C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1)C([O-])=O C11H24N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-18239 InChI InChI=1S/C11H23N5O3/c12-8(9(13)10(18)19)3-1-2-7(17)4-6-5-15-11(14)16-6/h6-9,17H,1-5,12-13H2,(H,18,19)(H3,14,15,16)/p+1/t6?,7-,8+,9+/m1/s1 C11H24N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-18239 InChIKey QMYGCLOHBZECLT-UXGQUHLOSA-O Marvin 26.1 7 2026-09-18 +CPD-18240 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N3O15PS 0 Marvin 26.1 7 2026-09-18 +CPD-18241 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2O1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18241 InChI InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18241 InChIKey RVRLLYKHCMHGKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18242 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18242 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18242 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18243 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1O C15H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18243 InChI InChI=1S/C15H12O6/c1-6-3-8(16)13-10(21-6)4-7-12(15(13)19)9(17)5-11(20-2)14(7)18/h3-5,17-19H,1-2H3/p-1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18243 InChIKey YTTVXGLMQROXMJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18244 SMILE COc1c(O)c2cc3OC(C)=CC(=O)c3c([O-])c2c(O)c1-c1c(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H20O12 -2 Marvin 26.1 7 2026-09-18 +CPD-18244 InChI InChI=1S/C30H22O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,33-38H,1-4H3/p-2 C30H20O12 -2 Marvin 26.1 7 2026-09-18 +CPD-18244 InChIKey LCBFEFFRVRCIQU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18245 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)C1=C(OC)C(=O)c2cc3OC(C)=CC(=O)c3c([O-])c2C1=O C30H16O12 -2 Marvin 26.1 7 2026-09-18 +CPD-18245 InChI InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3/p-2 C30H16O12 -2 Marvin 26.1 7 2026-09-18 +CPD-18245 InChIKey VSWWTKVILIZDGX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18246 SMILE COc1cc2cc3OC(C)=CC(=O)c3c([O-])c2c(O)c1-c1c([O-])c2c([O-])c3C(=O)C=C(C)Oc3cc2cc1OC C30H19O10 -3 Marvin 26.1 7 2026-09-18 +CPD-18246 InChI InChI=1S/C30H22O10/c1-11-5-15(31)23-19(39-11)9-13-7-17(37-3)25(29(35)21(13)27(23)33)26-18(38-4)8-14-10-20-24(16(32)6-12(2)40-20)28(34)22(14)30(26)36/h5-10,33-36H,1-4H3/p-3 C30H19O10 -3 Marvin 26.1 7 2026-09-18 +CPD-18246 InChIKey COGSZHAZKOLWNL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-18247 SMILE COc1cc2cc3OC(C)=CC(=O)c3c([O-])c2c([O-])c1-c1c(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H19O11 -3 Marvin 26.1 7 2026-09-18 +CPD-18247 InChI InChI=1S/C30H22O11/c1-10-5-14(31)21-17(40-10)8-12-7-16(38-3)23(27(35)19(12)26(21)34)24-29(37)20-13(25(33)30(24)39-4)9-18-22(28(20)36)15(32)6-11(2)41-18/h5-9,33-37H,1-4H3/p-3 C30H19O11 -3 Marvin 26.1 7 2026-09-18 +CPD-18247 InChIKey NLGXJQVKDXFHON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-18248 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)c1c(OC)cc2cc3OC(C)=CC(=O)c3c([O-])c2c1[O-] C30H17O11 -3 Marvin 26.1 7 2026-09-18 +CPD-18248 InChI InChI=1S/C30H20O11/c1-10-5-14(31)21-17(40-10)8-12-7-16(38-3)23(27(35)19(12)26(21)34)24-29(37)20-13(25(33)30(24)39-4)9-18-22(28(20)36)15(32)6-11(2)41-18/h5-9,34-36H,1-4H3/p-3 C30H17O11 -3 Marvin 26.1 7 2026-09-18 +CPD-18248 InChIKey IYXVLWPSMYUNNQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-18249 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)c1c([O-])c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H17O12 -3 Marvin 26.1 7 2026-09-18 +CPD-18249 InChI InChI=1S/C30H20O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,33,35-37H,1-4H3/p-3 C30H17O12 -3 Marvin 26.1 7 2026-09-18 +CPD-18249 InChIKey JSHGOHVZGKZMLM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-1825 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-1825 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-1825 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-18 +CPD-18251 SMILE [NH3+][C@@H](CNC([O-])=[NH2+])C([O-])=O C4H9N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-18251 InChI InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-18251 InChIKey GZYFIMLSHBLMKF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CPD-18252 SMILE NC(=O)C[C@H](NC(=O)C[*])C([O-])=O C6H8N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18253 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)NC(=O)C(C)=O)C([O-])=O C14H22N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-18253 InChI InChI=1S/C14H24N2O5S/c1-8(2)7-11(16-12(18)9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/p-2/t10-,11-/m0/s1 C14H22N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-18253 InChIKey IBCOWJQKPHCZEK-QWRGUYRKSA-L Marvin 26.1 7 2026-09-18 +CPD-18255 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2O1 C14H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-18255 InChI InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-18255 InChIKey RTYDQIKVNMHQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18256 SMILE CC(=O)C[C@@H](O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C14H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-18256 InChI InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1 C14H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-18256 InChIKey OSPHTXUUCFLMQA-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD-18257 SMILE Cc1cc(O)cc(O)c1C(=O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C18H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-18257 InChI InChI=1S/C18H14O7/c1-8-2-10(19)5-13(21)16(8)15(23)7-12-4-9-3-11(20)6-14(22)17(9)18(24)25-12/h2-6,19-22H,7H2,1H3 C18H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-18257 InChIKey DKXXSCXXPYENDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18258 SMILE NC(=O)C[C@H](NC(=O)C[*])C(=O)N[C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O C19H36N8O11 1 Marvin 26.1 7 2026-09-18 +CPD-18259 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C59H85N10O34 -11 Marvin 26.1 7 2026-09-18 +CPD-18259 InChI InChI=1S/C59H96N10O34/c1-19(48(82)63-21(3)52(86)87)62-51(85)29(12-10-11-28(60)54(90)91)68-35(78)14-13-30(55(92)93)69-49(83)20(2)61-50(84)22(4)95-46-38(66-26(8)76)56(94)97-33(17-72)44(46)102-58-37(65-25(7)75)42(81)43(32(16-71)99-58)101-59-39(67-27(9)77)47(96-23(5)53(88)89)45(34(18-73)100-59)103-57-36(64-24(6)74)41(80)40(79)31(15-70)98-57/h19-23,28-34,36-47,56-59,70-73,79-81,94H,10-18,60H2,1-9H3,(H,61,84)(H,62,85)(H,63,82)(H,64,74)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/p-11/t19-,20+,21-,22-,23-,28-,29+,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56?,57+,58+,59+/m1/s1 C59H85N10O34 -11 Marvin 26.1 7 2026-09-18 +CPD-18259 InChIKey OKSGPJHBUGAVNS-SSDDGOQESA-C Marvin 26.1 7 2026-09-18 +CPD-1826 SMILE CC1=NC=C(C[n+]2ccccc2)C(=[NH2+])N1 C11H14N4 2 Marvin 26.1 7 2026-09-18 +CPD-1826 InChI InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/p+1 C11H14N4 2 Marvin 26.1 7 2026-09-18 +CPD-1826 InChIKey SPQICHFDXHERAC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-18260 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c3nc(O)nc(O)c3N3CCC(C)(C)c(c1C)c23 C22H29N4O9P -2 Marvin 26.1 7 2026-09-18 +CPD-18260 InChI InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,18,27-29H,5-6,8-9H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/p-2/t13-,14+,18-/m0/s1 C22H29N4O9P -2 Marvin 26.1 7 2026-09-18 +CPD-18260 InChIKey GLNFBGKHGHVPRL-IYOUNJFTSA-L Marvin 26.1 7 2026-09-18 +CPD-18261 SMILE CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC C43H69NO12 0 Marvin 26.1 7 2026-09-18 +CPD-18261 InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 C43H69NO12 0 Marvin 26.1 7 2026-09-18 +CPD-18261 InChIKey ZDQSOHOQTUFQEM-NURRSENYSA-N Marvin 26.1 7 2026-09-18 +CPD-18262 SMILE CC(C)=CCC\C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-18262 InChI InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-,14+,15-,16-/m1/s1 C16H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-18262 InChIKey RMMXLHZEVYNSJO-QYSJADTOSA-N Marvin 26.1 7 2026-09-18 +CPD-18264 SMILE C[C@H](NC(=O)[C@H](CNC(N)=O)NC(=O)[C@H](O)[C@@H](O)[C@@H]([NH3+])[C@@H](O)C[C@H](O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H64N11O20PS 1 Marvin 26.1 7 2026-09-18 +CPD-18265 SMILE CC(=O)CC(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H38N3O14PS 0 Marvin 26.1 7 2026-09-18 +CPD-18266 SMILE Cc1cc(O)cc(O)c1C(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O15PS 0 Marvin 26.1 7 2026-09-18 +CPD-18267 SMILE NC(=[NH2+])NCCCCN=C1NC(=[NH2+])C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C14H27N7O4 2 Marvin 26.1 7 2026-09-18 +CPD-18267 InChI InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/p+2/t8-,10-,11-,12-/m1/s1 C14H27N7O4 2 Marvin 26.1 7 2026-09-18 +CPD-18267 InChIKey NHQSDCRALZPVAJ-HJQYOEGKSA-P Marvin 26.1 7 2026-09-18 +CPD-18268 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)OC(=O)CC(C)OC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C109H202N2O27P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18268 InChI InChI=1S/C109H208N2O27P2/c1-8-12-16-20-24-28-30-43-48-54-60-64-70-76-90(113)82-96(116)110-102-106(135-100(120)83-91(114)77-71-65-58-51-26-22-18-14-10-3)104(122)95(134-109(102)138-140(126,127)128)87-130-108-103(107(105(94(86-112)133-108)137-139(123,124)125)136-101(121)84-92(115)78-72-66-59-52-27-23-19-15-11-4)111-97(117)85-93(79-73-67-61-55-49-44-31-29-25-21-17-13-9-2)132-98(118)80-74-68-62-56-50-46-42-40-38-36-34-32-33-35-37-39-41-45-47-53-57-63-69-75-88(5)131-99(119)81-89(6)129-7/h88-95,102-109,112-115,122H,8-87H2,1-7H3,(H,110,116)(H,111,117)(H2,123,124,125)(H2,126,127,128)/p-6/t88-,89?,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-,107-,108-,109-/m1/s1 C109H202N2O27P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18268 InChIKey PHNQHAKWYJRKRQ-YHBPJICNSA-H Marvin 26.1 7 2026-09-18 +CPD-18269 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C104H194N2O25P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18269 InChI InChI=1S/C104H200N2O25P2/c1-6-10-14-18-22-26-28-41-46-52-58-62-68-74-86(109)79-92(112)105-97-101(128-95(115)80-87(110)75-69-63-56-49-24-20-16-12-8-3)99(117)91(127-104(97)131-133(121,122)123)84-124-103-98(102(100(90(83-107)126-103)130-132(118,119)120)129-96(116)81-88(111)76-70-64-57-50-25-21-17-13-9-4)106-93(113)82-89(77-71-65-59-53-47-42-29-27-23-19-15-11-7-2)125-94(114)78-72-66-60-54-48-44-40-38-36-34-32-30-31-33-35-37-39-43-45-51-55-61-67-73-85(5)108/h85-91,97-104,107-111,117H,6-84H2,1-5H3,(H,105,112)(H,106,113)(H2,118,119,120)(H2,121,122,123)/p-6/t85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-/m1/s1 C104H194N2O25P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18269 InChIKey IYNUSFVQLGEVPB-BIGBGHEOSA-H Marvin 26.1 7 2026-09-18 +CPD-1827 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-1827 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-1827 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-18 +CPD-18270 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C106H198N2O25P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18270 InChI InChI=1S/C106H204N2O25P2/c1-6-10-14-18-22-26-28-43-48-54-60-64-70-76-88(111)81-94(114)107-99-103(130-97(117)82-89(112)77-71-65-58-51-24-20-16-12-8-3)101(119)93(129-106(99)133-135(123,124)125)86-126-105-100(104(102(92(85-109)128-105)132-134(120,121)122)131-98(118)83-90(113)78-72-66-59-52-25-21-17-13-9-4)108-95(115)84-91(79-73-67-61-55-49-44-29-27-23-19-15-11-7-2)127-96(116)80-74-68-62-56-50-46-42-40-38-36-34-32-30-31-33-35-37-39-41-45-47-53-57-63-69-75-87(5)110/h87-93,99-106,109-113,119H,6-86H2,1-5H3,(H,107,114)(H,108,115)(H2,120,121,122)(H2,123,124,125)/p-6/t87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-,106-/m1/s1 C106H198N2O25P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18270 InChIKey RTKYFJGQTJHRKQ-FFVKDVAKSA-H Marvin 26.1 7 2026-09-18 +CPD-18271 SMILE C\C(=C/C(=O)CC(=O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18271 InChI InChI=1S/C8H8O6/c1-4(7(11)12)2-5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18271 InChIKey FLEYITPUELIUDL-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +CPD-18272 SMILE Cc1cc(O)c(cc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18272 InChI InChI=1S/C8H8O4/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18272 InChIKey FZLOTQMQISYYEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18273 SMILE C\C(=C/C([O-])=O)C(=O)CC(=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18273 InChI InChI=1S/C8H8O6/c1-4(2-7(11)12)5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18273 InChIKey JOAPNSZVZABVIR-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +CPD-18274 SMILE Cc1ccc(cc1O)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18274 InChI InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18274 InChIKey ZQLCWPXBHUALQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18275 SMILE Cc1cc(O)cc(c1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18275 InChI InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18275 InChIKey CFXOUQXGRQXUSE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18276 SMILE Cc1ccc(CO)cc1O C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18276 InChI InChI=1S/C8H10O2/c1-6-2-3-7(5-9)4-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18276 InChIKey XGYCFBRLHVWRLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18277 SMILE Cc1cc(O)cc(CO)c1 C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18277 InChI InChI=1S/C8H10O2/c1-6-2-7(5-9)4-8(10)3-6/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18277 InChIKey SDJQWNMVKBEBSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18278 SMILE Cc1ccc(C=O)cc1O C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18278 InChI InChI=1S/C8H8O2/c1-6-2-3-7(5-9)4-8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18278 InChIKey DHVJHJQBQKKPNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18279 SMILE Cc1cc(O)cc(C=O)c1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18279 InChI InChI=1S/C8H8O2/c1-6-2-7(5-9)4-8(10)3-6/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18279 InChIKey BTLHCFVCIGAAPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1828 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-1828 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-1828 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-18 +CPD-18280 SMILE Cc1ccc(O)c(C)c1 C8H10O 0 Marvin 26.1 7 2026-09-18 +CPD-18280 InChI InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-18 +CPD-18280 InChIKey KUFFULVDNCHOFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18282 SMILE C\C=C(/C)\C=C\C=C\C[C@H](C)C[C@H](C)\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD-18283 SMILE C\C=C(/C)\C=C\C=C\C[C@H](C)C[C@H](C)\C=C\C(=O)[C-]1C(O)=[NH+][C@H](CC(C)(O)C([O-])=O)C1=O C25H34NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18283 InChI InChI=1S/C25H34NO6/c1-6-16(2)10-8-7-9-11-17(3)14-18(4)12-13-20(27)21-22(28)19(26-23(21)29)15-25(5,32)24(30)31/h6-10,12-13,17-19,32H,11,14-15H2,1-5H3,(H,26,29)(H,30,31)/q-1/b9-7+,10-8+,13-12+,16-6+/t17-,18+,19+,25?/m0/s1 C25H34NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-18283 InChIKey XWIZBMORQRLANJ-AJCFODDPSA-N Marvin 26.1 7 2026-09-18 +CPD-18284 SMILE C\C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\C(O)=C1\C([O-])=N[C@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-18284 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6-,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-18284 InChIKey AVZATKWNGXCSDN-JNFXHYFKSA-L Marvin 26.1 7 2026-09-18 +CPD-18285 SMILE C\C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\C(O)=C1\C([O-])=N[C@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-18285 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6-,22-20-/t12-,14+,15-,16+,17-,18-,19-,25-/m1/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-18285 InChIKey AVZATKWNGXCSDN-ACGPJVOLSA-L Marvin 26.1 7 2026-09-18 +CPD-18286 SMILE OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-18 +CPD-18286 InChI InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-18 +CPD-18286 InChIKey FMHJNIRDGYFPEC-CHICSPHLSA-N Marvin 26.1 7 2026-09-18 +CPD-18287 SMILE O[C@@H]1COC(=O)C1=C C5H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-18287 InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m1/s1 C5H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-18287 InChIKey BFLSLERVRLOFCX-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-18289 SMILE Cc1cc(CO)ccc1O C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18289 InChI InChI=1S/C8H10O2/c1-6-4-7(5-9)2-3-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18289 InChIKey HSKGHUJMBLYPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1829 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-1829 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-1829 InChIKey ASARMUCNOOHMLO-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 +CPD-18290 SMILE Cc1cc(C=O)ccc1O C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18290 InChI InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18290 InChIKey BAKYASSDAXQKKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18291 SMILE Cc1cc(ccc1O)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18291 InChI InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18291 InChIKey LTFHNKUKQYVHDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18292 SMILE Oc1ccc(cc1C=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18292 InChI InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18292 InChIKey NXZBZWZORYEIJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18293 SMILE OCc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18293 InChI InChI=1S/C8H8O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18293 InChIKey QZCIFUSRAPIQJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18294 SMILE Oc1ccc(cc1C([O-])=O)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18294 InChI InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18294 InChIKey BCEQKAQCUWUNML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18295 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])\C1=C\c1ccccc1 C17H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-18295 InChI InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11- C17H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-18295 InChIKey FYVKHLSOIIPVEH-PTNGSMBKSA-N Marvin 26.1 7 2026-09-18 +CPD-18296 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])[C@]11O[C@@H]1c1ccccc1 C17H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18296 InChI InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m1/s1 C17H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18296 InChIKey APLKWZASYUZSBL-PBHICJAKSA-N Marvin 26.1 7 2026-09-18 +CPD-18297 SMILE Oc1nc2ccccc2c(-c2ccccc2)c1O C15H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-18297 InChI InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18) C15H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-18297 InChIKey QSRVMXWVVMILDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18298 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-18298 InChI InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-18298 InChIKey GEYBMYRBIABFTA-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-18299 SMILE COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3[NH+]=C2[O-])cc1 C18H18N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18299 InChI InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1 C18H18N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18299 InChIKey UOYDZPKQPOLDIR-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +CPD-183 SMILE Oc1cc(cc(O)c1O)C([O-])=O C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-183 InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-183 InChIKey LNTHITQWFMADLM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18300 SMILE COc1ccc(\C=C2/N(C)C(=O)c3ccccc3[NH+]=C2[O-])cc1 C18H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18300 InChI InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11- C18H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18300 InChIKey MWFWGXGLRBDFOQ-WJDWOHSUSA-N Marvin 26.1 7 2026-09-18 +CPD-18301 SMILE COc1ccc(cc1)[C@H]1O[C@@]11N(C)C(=O)c2ccccc2[NH+]=C1[O-] C18H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18301 InChI InChI=1S/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/t15-,18+/m1/s1 C18H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18301 InChIKey SWIRFBNCYVYLDV-QAPCUYQASA-N Marvin 26.1 7 2026-09-18 +CPD-18302 SMILE COc1ccc(cc1)C1=C([O-])C(=O)Nc2ccccc12 C16H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18302 InChI InChI=1S/C16H13NO3/c1-20-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-16(19)15(14)18/h2-9,18H,1H3,(H,17,19)/p-1 C16H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18302 InChIKey MRADUAZPSIKGLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18303 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)OC(C)(C)[C@@H]4C[C@H]34)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-18303 InChI InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23+,26-,27-/m1/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-18303 InChIKey AISVMTZASACEBH-RSVMIURYSA-N Marvin 26.1 7 2026-09-18 +CPD-18304 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)OC(C)(C)[C@H]4C[C@@H]34)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-18304 InChI InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23-,26+,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-18304 InChIKey AISVMTZASACEBH-YCFXYUOFSA-N Marvin 26.1 7 2026-09-18 +CPD-18305 SMILE CN=C=O C2H3NO 0 Marvin 26.1 7 2026-09-18 +CPD-18305 InChI InChI=1S/C2H3NO/c1-3-2-4/h1H3 C2H3NO 0 Marvin 26.1 7 2026-09-18 +CPD-18305 InChIKey HAMGRBXTJNITHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18306 SMILE Oc1ccc(cc1C([O-])=O)S([O-])(=O)=O C7H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-18306 InChI InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C7H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-18306 InChIKey YCPXWRQRBFJBPZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18309 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])CN=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-18309 InChI InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t5-,6-,7+,8+/m0/s1 C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-18309 InChIKey HCGFOSJNUODEOH-RULNZFCNSA-K Marvin 26.1 7 2026-09-18 +CPD-1831 SMILE [O-]C(=O)C#CC([O-])=O C4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-1831 InChI InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2 C4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-1831 InChIKey YTIVTFGABIZHHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18310 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CN=C([O-])C1OC1C([O-])=N)C([O-])=O C10H13N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-18310 InChI InChI=1S/C10H16N4O6/c1-3(11)8(16)14-4(10(18)19)2-13-9(17)6-5(20-6)7(12)15/h3-6H,2,11H2,1H3,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t3-,4-,5?,6?/m0/s1 C10H13N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-18310 InChIKey QZCAFCAHKABCMV-LRUBVUKESA-K Marvin 26.1 7 2026-09-18 +CPD-18311 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C\N=C(/O)\C=C\C([O-])=N)C([O-])=O C10H14N4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18311 InChI InChI=1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/p-2/b3-2+/t5-,6-/m0/s1 C10H14N4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18311 InChIKey GDQNPKRTTCRUSH-KXQHVCLCSA-L Marvin 26.1 7 2026-09-18 +CPD-18312 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-18312 InChI InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-18312 InChIKey TXNRYTCUNXUNFH-QPHDTYRISA-L Marvin 26.1 7 2026-09-18 +CPD-18313 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)[C@@H](O)[C@H]1O C17H21N8O10P -2 Marvin 26.1 7 2026-09-18 +CPD-18313 InChI InChI=1S/C17H23N8O10P/c18-7(3-21-10(27)2-1-9(19)26)17(30)35-36(31,32)33-4-8-12(28)13(29)16(34-8)25-6-24-11-14(20)22-5-23-15(11)25/h1-2,5-8,12-13,16,28-29H,3-4,18H2,(H2,19,26)(H,21,27)(H,31,32)(H2,20,22,23)/p-2/b2-1+/t7-,8+,12+,13+,16+/m0/s1 C17H21N8O10P -2 Marvin 26.1 7 2026-09-18 +CPD-18313 InChIKey FREFPYUWSJHOPS-ABWGKLGFSA-L Marvin 26.1 7 2026-09-18 +CPD-18314 SMILE [NH3+][C@@H](CN=C([O-])C1OC1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18314 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3?,4?/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18314 InChIKey LQRXQGMIBGPNBY-WXJVFSNFSA-L Marvin 26.1 7 2026-09-18 +CPD-18317 SMILE [O-]C(=N)\C=C\C([O-])=O C4H3NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-18317 InChI InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-2/b2-1+ C4H3NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-18317 InChIKey FSQQTNAZHBEJLS-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +CPD-18318 SMILE [NH3+][C@@H](CN=C([O-])[C@H]1O[C@@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18318 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3-,4-/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18318 InChIKey LQRXQGMIBGPNBY-HZLVTQRSSA-L Marvin 26.1 7 2026-09-18 +CPD-18319 SMILE [NH3+][C@@H](CN=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18319 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3+,4+/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18319 InChIKey LQRXQGMIBGPNBY-PZGQECOJSA-L Marvin 26.1 7 2026-09-18 +CPD-18320 SMILE Cc1ccc2nc[nH]c2c1 C8H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-18320 InChI InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) C8H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-18320 InChIKey RWXZXCZBMQPOBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18321 SMILE COc1ccc2nc[nH]c2c1 C8H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18321 InChI InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) C8H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18321 InChIKey ILMHAGCURJPNRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18323 SMILE Cc1nc(N)c2ncnc2[nH]1 C6H7N5 0 Marvin 26.1 7 2026-09-18 +CPD-18323 InChI InChI=1S/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-18 +CPD-18323 InChIKey SMADWRYCYBUIKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18324 SMILE [Co+9].ON=O.C[C@@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-18 +CPD-18324 InChI InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+9;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-;;/m0../s1 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-18 +CPD-18324 InChIKey JQUJPKQDKJXFOF-QBOHGLHMSA-L Marvin 26.1 7 2026-09-18 +CPD-18325 SMILE CC(=O)N1C2N3[C@@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-18325 InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25-/m0/s1 C25H25N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-18325 InChIKey TXNJQKDZOVFCAQ-XTBBCBASSA-N Marvin 26.1 7 2026-09-18 +CPD-18326 SMILE CC(C)(C=C)[C@]12C[C@@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1[NH+]=C3[O-] C23H23N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-18326 InChI InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23-/m0/s1 C23H23N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-18326 InChIKey AVLMMDWEIUEKEK-IAZWUMQMSA-N Marvin 26.1 7 2026-09-18 +CPD-18327 SMILE CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)N=C1[O-])c23 C17H22N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18327 InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/p-1/t12-,16-/m0/s1 C17H22N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18327 InChIKey LUZOFMGZMUZSSK-LRDDRELGSA-M Marvin 26.1 7 2026-09-18 +CPD-18328 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18328 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1/t20-,25-,27-/m0/s1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18328 InChIKey KISDGNGREAJPQR-OICBGKIFSA-M Marvin 26.1 7 2026-09-18 +CPD-18329 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18329 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18329 InChIKey PEYTUVXFLCCGCC-VCJXGGRGSA-M Marvin 26.1 7 2026-09-18 +CPD-1833 SMILE CC(C)C(C)\C=C\C(C)C1CCC2C3=CCC4(O)CC(O)CCC4(C)C3CCC12C C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-1833 InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+ C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-1833 InChIKey KKCUYJKFHVZXJO-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +CPD-18330 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18330 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1/t20-,25-,27+/m0/s1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18330 InChIKey KISDGNGREAJPQR-QOAWAWRESA-M Marvin 26.1 7 2026-09-18 +CPD-18331 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC(O)C(C)=C)C=C C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18331 InChI InChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/p-1/t19-,22?,25-,27-/m0/s1 C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18331 InChIKey RLQWNZUFDRUTMZ-LERHOHMLSA-M Marvin 26.1 7 2026-09-18 +CPD-18332 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(C\C=C\C(C)(C)O)C=C C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18332 InChI InChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/p-1/b12-9+/t19-,24-,27-/m0/s1 C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18332 InChIKey VMLLPMJDAXPWAA-PIKNDIPASA-M Marvin 26.1 7 2026-09-18 +CPD-18333 SMILE C[NH2+][C@@H](C(C)C)C([O-])=N[C@H](CO)Cc1c[nH]c2ccccc12 C17H25N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-18333 InChI InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 C17H25N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-18333 InChIKey OQYFURUBPANIIX-BBRMVZONSA-N Marvin 26.1 7 2026-09-18 +CPD-18334 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2C1=O C11H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18334 InChI InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)/p-1 C11H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18334 InChIKey UZSCBEJDBQICON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC(=O)c2ccccc2C1=O C32H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18335 InChI InChI=1S/C32H40N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,43-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18335 InChIKey KRTWUKMEBIWAFS-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-18337 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@@](C)(CC[C@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18337 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27+,28+/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18337 InChIKey PEYTUVXFLCCGCC-FENHPFPBSA-M Marvin 26.1 7 2026-09-18 +CPD-18338 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18338 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27+,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18338 InChIKey PEYTUVXFLCCGCC-YYGVREGISA-M Marvin 26.1 7 2026-09-18 +CPD-18339 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18339 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28+/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18339 InChIKey PEYTUVXFLCCGCC-YGHSORLUSA-M Marvin 26.1 7 2026-09-18 +CPD-1834 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1834 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1834 InChIKey ITZYGDKGRKKBSN-RXDNHGQQSA-M Marvin 26.1 7 2026-09-18 +CPD-18340 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@](C)(CC[C@]4(C)C=C)C(C)C C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18340 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)21-14-22-23-19(15-30-25(23)24(21)28)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29+/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18340 InChIKey HQINLFPKZPQGGD-ZVYOULDASA-M Marvin 26.1 7 2026-09-18 +CPD-18341 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@@](C)(CC[C@]4(C)C=C)C(C)C C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18341 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)21-14-22-23-19(15-30-25(23)24(21)28)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29-/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18341 InChIKey HQINLFPKZPQGGD-HRLBTMOQSA-M Marvin 26.1 7 2026-09-18 +CPD-18342 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@](C)(CC[C@]4(C)C(C)C)C=C C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18342 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)24-21(28)14-22-23-19(15-30-25(23)24)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29+/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18342 InChIKey SPQULBFESHXGLU-ZVYOULDASA-M Marvin 26.1 7 2026-09-18 +CPD-18343 SMILE CCCCC1CC[C@](C)(C=C)c2cc3N(C)[C@@H](C(C)C)C([O-])=N[C@H](COC)Cc4c[nH]c(c12)c34 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18343 InChI InChI=1S/C29H43N3O2/c1-8-10-11-19-12-13-29(5,9-2)22-15-23-25-20(16-30-26(25)24(19)22)14-21(17-34-7)31-28(33)27(18(3)4)32(23)6/h9,15-16,18-19,21,27,30H,2,8,10-14,17H2,1,3-7H3,(H,31,33)/p-1/t19?,21-,27-,29-/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18343 InChIKey IKXWBYYIFHCADB-JERLRFNLSA-M Marvin 26.1 7 2026-09-18 +CPD-18344 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC(C)(O)C(C)C)C=C C28H42N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18344 InChI InChI=1S/C28H43N3O3/c1-9-27(6,12-13-28(7,34)18(4)5)21-10-11-22-23-19(15-29-24(21)23)14-20(16-32)30-26(33)25(17(2)3)31(22)8/h9-11,15,17-18,20,25,29,32,34H,1,12-14,16H2,2-8H3,(H,30,33)/p-1/t20-,25-,27-,28?/m0/s1 C28H42N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18344 InChIKey SGRJIMVSBPLGOV-BMNPVRIOSA-M Marvin 26.1 7 2026-09-18 +CPD-18345 SMILE ON(CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C(=O)\C=C\CCCCCCCCCC[*] C38H56N5O10 0 Marvin 26.1 7 2026-09-18 +CPD-18346 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18346 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18346 InChIKey HEJOXXLSCAQQGQ-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 +CPD-18348 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 +CPD-18348 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 +CPD-18348 InChIKey LWSYATLSXCUNTB-WHXUGTBJSA-L Marvin 26.1 7 2026-09-18 +CPD-18350 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18350 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18350 InChIKey SCNLPRDASXIFJK-BSAOHMCWSA-L Marvin 26.1 7 2026-09-18 +CPD-18351 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18351 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34H2,1-2H3,(H2,40,41,42)/p-2/b15-13-,16-14-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18351 InChIKey GLZNXLKBZKJBCJ-NAFNZUQFSA-L Marvin 26.1 7 2026-09-18 +CPD-18352 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C37H69O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18352 InChI InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34H2,1-2H3,(H2,40,41,42)/p-2/b15-13-/t35-/m1/s1 C37H69O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18352 InChIKey YDFKTEAAIYLUQP-JUOLSMOWSA-L Marvin 26.1 7 2026-09-18 +CPD-18353 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18353 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36H2,1-2H3,(H2,42,43,44)/p-2/b15-13-,16-14-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18353 InChIKey LMYYBYHAZAFVTR-RLSIPVDZSA-L Marvin 26.1 7 2026-09-18 +CPD-18355 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCC\C=C/CCCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18355 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18355 InChIKey KISJWPWNABZPGN-RUNXRXMXSA-K Marvin 26.1 7 2026-09-18 +CPD-18356 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCC\C=C/CCCCCC C46H80N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18356 InChI InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13,15,33-34,38-39,43-45,52-53H,3-12,14,16-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-3/b15-13-/t38-,39-,43-,44-,45-/m1/s1 C46H80N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18356 InChIKey SUOOPPGQEZMSRO-YYYJYVQQSA-K Marvin 26.1 7 2026-09-18 +CPD-18357 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C46H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18357 InChI InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13-16,33-34,38-39,43-45,52-53H,3-12,17-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-3/b15-13-,16-14-/t38-,39-,43-,44-,45-/m1/s1 C46H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18357 InChIKey ULTWNYMRCNQYCB-XVIJQODFSA-K Marvin 26.1 7 2026-09-18 +CPD-18358 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C44H76N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18358 InChI InChI=1S/C44H79N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h14,16,31-32,36-37,41-43,50-51H,3-13,15,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/b16-14-/t36-,37-,41-,42-,43-/m1/s1 C44H76N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18358 InChIKey PQSHMALAWALIIC-AQQMHQMHSA-K Marvin 26.1 7 2026-09-18 +CPD-18359 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H71O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18359 InChI InChI=1S/C38H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39H,3-13,15,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b16-14-/t35-,36+/m0/s1 C38H71O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18359 InChIKey RCAKEXBGCGLMOX-DCQLZOMZSA-K Marvin 26.1 7 2026-09-18 +CPD-1836 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 +CPD-1836 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 +CPD-1836 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M Marvin 26.1 7 2026-09-18 +CPD-18360 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H75O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18360 InChI InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b15-13-/t37-,38+/m0/s1 C40H75O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18360 InChIKey BMNRKKFJIDDAOJ-GPJPVTGXSA-K Marvin 26.1 7 2026-09-18 +CPD-18361 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC C38H72O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18361 InChI InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/p-1/b16-14-/t35-,36+/m0/s1 C38H72O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18361 InChIKey NOFOTAHTYLXZNV-DCQLZOMZSA-M Marvin 26.1 7 2026-09-18 +CPD-18362 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18362 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/p-1/b15-13-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18362 InChIKey ADYWCMPUNIVOEA-GPJPVTGXSA-M Marvin 26.1 7 2026-09-18 +CPD-18363 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H71NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18363 InChI InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34-35H,3-13,15,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/b16-14-/t34-,35+/m1/s1 C38H71NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18363 InChIKey SQYNOJCBJMSMAA-DPQCVDONSA-M Marvin 26.1 7 2026-09-18 +CPD-18364 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18364 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,36-37H,3-12,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b15-13-,16-14-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18364 InChIKey NYEULIFCOVEHLP-SOOGBIBMSA-M Marvin 26.1 7 2026-09-18 +CPD-18365 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18365 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37H,3-12,14,16-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b15-13-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18365 InChIKey DHTAMDRFOGPYHA-FXBTWRSESA-M Marvin 26.1 7 2026-09-18 +CPD-18366 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18366 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,38-39H,3-12,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b15-13-,16-14-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18366 InChIKey CZIBEPMLQVZXGD-DGQMPYMMSA-M Marvin 26.1 7 2026-09-18 +CPD-18367 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18367 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18367 InChIKey CZOSTDZGCCEZTJ-WMHOIYFHSA-N Marvin 26.1 7 2026-09-18 +CPD-18368 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18368 InChI InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36,40H2,1-2H3,(H,43,44)/b15-13-,16-14-/t37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18368 InChIKey SPKIMNVTCJNMOI-RLSIPVDZSA-N Marvin 26.1 7 2026-09-18 +CPD-18369 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCC\C=C/CCCCCC C39H76NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18369 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1 C39H76NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18369 InChIKey LYJWNHGFGVVCAO-IEHWZJNJSA-N Marvin 26.1 7 2026-09-18 +CPD-18370 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCC\C=C/CCCCCC C41H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18370 InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39H,3-12,17-38,42H2,1-2H3,(H,45,46)/b15-13-,16-14-/t39-/m1/s1 C41H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18370 InChIKey FXSMMNUNFDTUMS-NCDRPEBGSA-N Marvin 26.1 7 2026-09-18 +CPD-18371 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C38H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18371 InChI InChI=1S/C38H74NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-37(40)44-32-36(33-46-48(42,43)45-30-29-39)47-38(41)28-24-20-17-18-22-26-35-31-34(35)25-21-8-6-4-2/h34-36H,3-33,39H2,1-2H3,(H,42,43)/t34?,35?,36-/m1/s1 C38H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18371 InChIKey XMJNEOHBOWKSJE-QAVQJDDCSA-N Marvin 26.1 7 2026-09-18 +CPD-18372 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC C40H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18372 InChI InChI=1S/C40H78NO8P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-39(42)46-34-38(35-48-50(44,45)47-32-31-41)49-40(43)30-26-22-19-16-17-20-24-28-37-33-36(37)27-23-8-6-4-2/h36-38H,3-35,41H2,1-2H3,(H,44,45)/t36?,37?,38-/m1/s1 C40H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18372 InChIKey ONPGMNQDNUEGRF-QYZZXKJTSA-N Marvin 26.1 7 2026-09-18 +CPD-18373 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC C39H74O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18373 InChI InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/p-1/t34?,35?,36-,37+/m0/s1 C39H74O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18373 InChIKey JWIOKCJPLNKYBQ-IUMVPMKHSA-M Marvin 26.1 7 2026-09-18 +CPD-18374 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC C77H144O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-18374 InChI InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h25-26,29-30,71-73,78H,5-24,27-28,31-70H2,1-4H3,(H,83,84)(H,85,86)/p-2/b29-25-,30-26-/t72-,73-/m1/s1 C77H144O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-18374 InChIKey JUCXSYKLUQLDIW-KGVAMPRLSA-L Marvin 26.1 7 2026-09-18 +CPD-18375 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC C75H140O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-18375 InChI InChI=1S/C75H142O17P2/c1-5-9-13-17-19-21-23-25-27-29-31-37-45-53-72(77)85-61-70(91-74(79)55-47-39-33-35-43-51-67-57-65(67)49-41-15-11-7-3)63-89-93(81,82)87-59-69(76)60-88-94(83,84)90-64-71(62-86-73(78)54-46-38-32-30-28-26-24-22-20-18-14-10-6-2)92-75(80)56-48-40-34-36-44-52-68-58-66(68)50-42-16-12-8-4/h65-71,76H,5-64H2,1-4H3,(H,81,82)(H,83,84)/p-2/t65?,66?,67?,68?,69?,70-,71-/m1/s1 C75H140O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-18375 InChIKey JXLAWMNOGOIEDA-MCVMKDRLSA-L Marvin 26.1 7 2026-09-18 +CPD-18376 SMILE Oc1cccc(c1)-c1c(O)c(O)nc2ccccc12 C15H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-18376 InChI InChI=1S/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19) C15H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-18376 InChIKey QIJIOTTYIGBOQA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18377 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])C11OC1c1cccc(O)c1 C17H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18377 InChI InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22) C17H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18377 InChIKey BDDNYDPRCCDQQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18379 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H33O7P -2 Marvin 26.1 7 2026-09-18 +CPD-18379 InChI InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 C17H33O7P -2 Marvin 26.1 7 2026-09-18 +CPD-18379 InChIKey FAZBDRGXCKPVJU-MRXNPFEDSA-L Marvin 26.1 7 2026-09-18 +CPD-18380 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C33H61O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18380 InChI InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H2,36,37,38)/p-2/b15-13-/t31-/m1/s1 C33H61O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18380 InChIKey ALDWDBNWDITVID-UFOOELKISA-L Marvin 26.1 7 2026-09-18 +CPD-18381 SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CC(O)CC1=C C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-18381 InChI InChI=1S/C15H24O/c1-11-5-7-14(3,8-6-11)15(4)10-13(16)9-12(15)2/h5,13,16H,2,6-10H2,1,3-4H3/t13?,14-,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-18381 InChIKey AFQODABBNISGQW-DMJDIKPUSA-N Marvin 26.1 7 2026-09-18 +CPD-18382 SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CC(O)CC11CO1 C15H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-18382 InChI InChI=1S/C15H24O2/c1-11-4-6-13(2,7-5-11)14(3)8-12(16)9-15(14)10-17-15/h4,12,16H,5-10H2,1-3H3/t12?,13-,14-,15?/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-18382 InChIKey OUMLCLRVFWXQRX-PIOWNMBXSA-N Marvin 26.1 7 2026-09-18 +CPD-18383 SMILE CC1=CC(O)[C@](C)(CC1)[C@@]1(C)CC(O)CC11CO1 C15H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-18383 InChI InChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-18383 InChIKey HSNDHTWRPMEHJK-XGBAVSCCSA-N Marvin 26.1 7 2026-09-18 +CPD-18384 SMILE CC1=CC(O)[C@](C)(CC1)[C@@]1(C)CC(O)C(O)C11CO1 C15H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-18384 InChI InChI=1S/C15H24O4/c1-9-4-5-13(2,11(17)6-9)14(3)7-10(16)12(18)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10?,11?,12?,13-,14+,15?/m0/s1 C15H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-18384 InChIKey WGOGDSNCSQGSSF-ZLMXSUKOSA-N Marvin 26.1 7 2026-09-18 +CPD-18385 SMILE C[C@@]1(CC(O)C(O)C11CO1)[C@@]1(C)CCC(C)(O)CC1O C15H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-18385 InChI InChI=1S/C15H26O5/c1-12(19)4-5-13(2,10(17)7-12)14(3)6-9(16)11(18)15(14)8-20-15/h9-11,16-19H,4-8H2,1-3H3/t9?,10?,11?,12?,13-,14+,15?/m0/s1 C15H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-18385 InChIKey RVVHFCQZGLCNHT-WPGIIJABSA-N Marvin 26.1 7 2026-09-18 +CPD-18387 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C42H72N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18387 InChI InChI=1S/C42H75N3O15P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-38(47)58-34(31-55-37(46)27-25-23-21-19-17-14-12-10-8-6-4-2)32-56-61(51,52)60-62(53,54)57-33-35-39(48)40(49)41(59-35)45-30-29-36(43)44-42(45)50/h13,15,29-30,34-35,39-41,48-49H,3-12,14,16-28,31-33H2,1-2H3,(H,51,52)(H,53,54)(H2,43,44,50)/p-3/b15-13-/t34-,35-,39-,40-,41-/m1/s1 C42H72N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18387 InChIKey IEQRVXJXFRABNB-SWSSVWPPSA-K Marvin 26.1 7 2026-09-18 +CPD-18388 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCC C40H70N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18388 InChI InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-3/t32-,33-,37-,38-,39-/m1/s1 C40H70N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18388 InChIKey ICFWXMWHAMIZGF-WNAWUNHNSA-K Marvin 26.1 7 2026-09-18 +CPD-18390 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C33H63O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18390 InChI InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1 C33H63O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18390 InChIKey GLOXZZHEZYKXNV-WJOKGBTCSA-L Marvin 26.1 7 2026-09-18 +CPD-18391 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCC C42H74N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18391 InChI InChI=1S/C42H77N3O15P2/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-37(46)55-31-34(58-38(47)28-26-24-22-20-17-14-12-10-8-6-4-2)32-56-61(51,52)60-62(53,54)57-33-35-39(48)40(49)41(59-35)45-30-29-36(43)44-42(45)50/h29-30,34-35,39-41,48-49H,3-28,31-33H2,1-2H3,(H,51,52)(H,53,54)(H2,43,44,50)/p-3/t34-,35-,39-,40-,41-/m1/s1 C42H74N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18391 InChIKey MWEWPNQHSHYEQH-HUKRWTLJSA-K Marvin 26.1 7 2026-09-18 +CPD-18392 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC C36H68O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18392 InChI InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42)/p-1/b15-13-/t33-,34+/m0/s1 C36H68O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18392 InChIKey XCTIWOKWRYGEOE-RMXHKZMYSA-M Marvin 26.1 7 2026-09-18 +CPD-18393 SMILE 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Marvin 26.1 7 2026-09-18 +CPD-18402 InChI InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32-33H,3-12,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/p-1/b15-13-/t32-,33+/m1/s1 C36H67NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-18402 InChIKey DPYXPLKOAXFWHZ-BKTZGLHTSA-M Marvin 26.1 7 2026-09-18 +CPD-18403 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C35H68NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18403 InChI InChI=1S/C35H68NO8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,33H,3-12,14,16-32,36H2,1-2H3,(H,39,40)/b15-13-/t33-/m1/s1 C35H68NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-18403 InChIKey AZKOMSGSPCBHKK-AVKQKRQHSA-N Marvin 26.1 7 2026-09-18 +CPD-18404 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C36H70NO8P 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C41H79O10P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)30-26-22-19-16-17-20-24-28-37-31-36(37)27-23-8-6-4-2/h36-39,42-43H,3-35H2,1-2H3,(H,46,47)/p-1/t36?,37?,38-,39+/m0/s1 C41H78O10P -1 Marvin 26.1 7 2026-09-18 +CPD-18406 InChIKey SVTCSHZHAPWHDA-NIJRPICPSA-M Marvin 26.1 7 2026-09-18 +CPD-18407 SMILE C.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe] CH6Fe8S9 0 Marvin 26.1 7 2026-09-18 +CPD-18407 InChI InChI=1S/CH4.8Fe.3H2S.6HS/h1H4;;;;;;;;;3*1H2;6*1H CH6Fe8S9 0 Marvin 26.1 7 2026-09-18 +CPD-18407 InChIKey NYQNNEMOWCUWMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18408 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-18408 InChI InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15?/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-18408 InChIKey ICJDGHMOMSQSLB-PYMBJFBLSA-N Marvin 26.1 7 2026-09-18 +CPD-18409 SMILE CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@]21C C17H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-18409 InChI InChI=1S/C17H24O4/c1-10-5-6-15(3)13(7-10)21-14-12(20-11(2)18)8-16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17?/m1/s1 C17H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-18409 InChIKey OZXJPPYWZVBMGW-DAUWQXBBSA-N Marvin 26.1 7 2026-09-18 +CPD-18410 SMILE CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)[C@@H]1O[C@@H]1C=C(C)CC[C@]21CO C17H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-18410 InChI InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17?/m1/s1 C17H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-18410 InChIKey DFPPNUOWRKIOKO-VUIOFSRNSA-N Marvin 26.1 7 2026-09-18 +CPD-18411 SMILE CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](C[C@@]2(C)C11CO1)OC(C)=O C19H26O6 0 Marvin 26.1 7 2026-09-18 +CPD-18411 InChI 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CC(=O)OC[C@]12[C@H](O)[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)C11CO1 C21H28O10 0 Marvin 26.1 7 2026-09-18 +CPD-18424 InChI InChI=1S/C21H28O10/c1-9-6-13-20(7-27-10(2)22,16(26)14(9)25)19(5)17(30-12(4)24)15(29-11(3)23)18(31-13)21(19)8-28-21/h6,13-18,25-26H,7-8H2,1-5H3/t13-,14-,15-,16-,17-,18-,19-,20-,21?/m1/s1 C21H28O10 0 Marvin 26.1 7 2026-09-18 +CPD-18424 InChIKey URJKZBKWIWMEQI-LYTYWTHFSA-N Marvin 26.1 7 2026-09-18 +CPD-18425 SMILE CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)C11CO1 C19H24O9 0 Marvin 26.1 7 2026-09-18 +CPD-18425 InChI InChI=1S/C19H24O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11,13-16,23-24H,6-7H2,1-4H3/t11-,13-,14-,15-,16-,17-,18-,19?/m1/s1 C19H24O9 0 Marvin 26.1 7 2026-09-18 +CPD-18425 InChIKey PIHGROVBUUNPDW-KAECGEELSA-N Marvin 26.1 7 2026-09-18 +CPD-18426 SMILE CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@]1(C)C21CO1 C17H22O8 0 Marvin 26.1 7 2026-09-18 +CPD-18426 InChI InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17?/m1/s1 C17H22O8 0 Marvin 26.1 7 2026-09-18 +CPD-18426 InChIKey XGCUCFKWVIWWNW-IZEYKREJSA-N Marvin 26.1 7 2026-09-18 +CPD-18427 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)(C33CO3)[C@@]2(CO)[C@H](O)C1=O C15H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-18427 InChI InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15?/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-18427 InChIKey UKOTXHQERFPCBU-XLYGLCRNSA-N Marvin 26.1 7 2026-09-18 +CPD-18428 SMILE CC1=C[C@H]2O[C@@H]3CC[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-18428 InChI InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15?/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/p-1/b5-4+,8-6+,9-7-/t16-,17-,18-,21+,22-,23?/m1/s1 C23H27O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18430 InChIKey FVRDNLIUSWSBCT-UFZXEYFSSA-M Marvin 26.1 7 2026-09-18 +CPD-18431 SMILE C.O.O.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[MoH2] CH12Fe7MoO2S9 0 Marvin 26.1 7 2026-09-18 +CPD-18431 InChI InChI=1S/CH4.7Fe.Mo.2H2O.3H2S.6HS.2H/h1H4;;;;;;;;;5*1H2;6*1H;; CH12Fe7MoO2S9 0 Marvin 26.1 7 2026-09-18 +CPD-18431 InChIKey BQYNBVFOJWIEPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18432 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18432 InChI InChI=1S/C27H40ClNO7/c1-7-8-9-16(2)23(31)18(4)24(32)17(3)14-22(35-5)25(33)26(36-6)27(34)29-13-12-19-10-11-21(30)20(28)15-19/h10-16,18,22-23,25-26,30-31,33H,7-9H2,1-6H3,(H,29,34)/p-1/b13-12-,17-14+/t16-,18+,22?,23+,25-,26?/m1/s1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18432 InChIKey FYBGSKAWXCBCIQ-WRUBCGJGSA-M Marvin 26.1 7 2026-09-18 +CPD-18433 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OCC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C28H41ClNO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18433 InChI InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/p-1/b14-13-,18-15+/t17-,19+,23?,24+,26-,27?/m1/s1 C28H41ClNO7 -1 Marvin 26.1 7 2026-09-18 +CPD-18433 InChIKey BIBQKWSSQXEIHK-YIVCCVPUSA-M Marvin 26.1 7 2026-09-18 +CPD-18434 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OCC)C([O-])=N[C@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C29H42ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-18434 InChI InChI=1S/C29H44ClNO9/c1-7-9-10-16(3)24(33)18(5)25(34)17(4)13-23(39-6)26(35)27(40-8-2)28(36)31-21(29(37)38)15-19-11-12-22(32)20(30)14-19/h11-14,16,18,21,23-24,26-27,32-33,35H,7-10,15H2,1-6H3,(H,31,36)(H,37,38)/p-2/b17-13+/t16-,18+,21-,23?,24+,26-,27?/m1/s1 C29H42ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-18434 InChIKey GOTORXHCOMNKGN-KDLMVTMWSA-L Marvin 26.1 7 2026-09-18 +CPD-18435 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OC)C([O-])=N[C@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C28H40ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-18435 InChI InChI=1S/C28H42ClNO9/c1-7-8-9-15(2)23(32)17(4)24(33)16(3)12-22(38-5)25(34)26(39-6)27(35)30-20(28(36)37)14-18-10-11-21(31)19(29)13-18/h10-13,15,17,20,22-23,25-26,31-32,34H,7-9,14H2,1-6H3,(H,30,35)(H,36,37)/p-2/b16-12+/t15-,17+,20-,22?,23+,25-,26?/m1/s1 C28H40ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-18435 InChIKey HYQSCHJXSUDQHR-VQLCFEIZSA-L Marvin 26.1 7 2026-09-18 +CPD-18436 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)[n+]1cc2C(O)=[S][Ni]3SC(=O)c(c1)c23 C12H11NNiO9PS2 -1 Marvin 26.1 7 2026-09-18 +CPD-18437 SMILE CC(C)[C@H]1N=C([O-])[C@@H](N=C(O)c2ccc(C)c(O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O C31H45N6O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18437 InChI InChI=1S/C31H46N6O8/c1-15(2)23-30(43)37-13-9-10-20(37)29(42)35(7)14-21(38)36(8)25(16(3)4)31(44)45-18(6)24(28(41)33-23)34-27(40)19-12-11-17(5)26(39)22(19)32/h11-12,15-16,18,20,23-25,39H,9-10,13-14,32H2,1-8H3,(H,33,41)(H,34,40)/p-1/t18-,20+,23-,24+,25+/m1/s1 C31H45N6O8 -1 Marvin 26.1 7 2026-09-18 +CPD-18437 InChIKey IDANITFECICAJB-MPKZYAHHSA-M Marvin 26.1 7 2026-09-18 +CPD-18438 SMILE Cc1ccc(C(=O)C[C@@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18438 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18438 InChIKey BHPWCYYINLFUDE-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +CPD-18439 SMILE CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@@]1(C)C21CO1 C17H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-18439 InChI InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17?/m1/s1 C17H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-18439 InChIKey HNEGCRMUYSKRRR-DAUWQXBBSA-N Marvin 26.1 7 2026-09-18 +CPD-18440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/C=C/C=C/C([O-])=O C29H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-18440 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h3-8,15-17,22-24,28,41-42H,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/b4-3+,7-5+,8-6-/t17-,22-,23-,24+,28-/m1/s1 C29H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-18440 InChIKey LOSREJIQKHGNJQ-SVYASFHVSA-H Marvin 26.1 7 2026-09-18 +CPD-18441 SMILE Cc1ccc2c(NC(O)C3CC(\C=C\C([O-])=N)=CN3C2=O)c1O C16H16N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18441 InChI InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/p-1/b5-3+ C16H16N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18441 InChIKey VGQOVCHZGQWAOI-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +CPD-18442 SMILE C[NH2+][C@H]1[C@H](C)O[C@@H](Oc2cc3c(N[C@H](O)[C@@H]4CC(\C=C\C)=CN4C3=O)c(O)c2C)[C@H](O)[C@]1(C)O C24H34N3O7 1 Marvin 26.1 7 2026-09-18 +CPD-18442 InChI InChI=1S/C24H33N3O7/c1-6-7-13-8-15-21(30)26-17-14(22(31)27(15)10-13)9-16(11(2)18(17)28)34-23-20(29)24(4,32)19(25-5)12(3)33-23/h6-7,9-10,12,15,19-21,23,25-26,28-30,32H,8H2,1-5H3/p+1/b7-6+/t12-,15-,19-,20-,21+,23-,24+/m0/s1 C24H34N3O7 1 Marvin 26.1 7 2026-09-18 +CPD-18442 InChIKey RAGFPHFDFVNLCG-INYQBOQCSA-O Marvin 26.1 7 2026-09-18 +CPD-18443 SMILE Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18443 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18443 InChIKey VCKPUUFAIGNJHC-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +CPD-18444 SMILE CC([C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-18444 InChI InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7?,11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-18444 InChIKey CZSQAYAIWDEOSA-QRIDDKLISA-N Marvin 26.1 7 2026-09-18 +CPD-18445 SMILE CCC(C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC1=O)C(C)C C63H85N12O16 -3 Marvin 26.1 7 2026-09-18 +CPD-18445 InChI InChI=1S/C63H88N12O16/c1-17-31(8)50-63(88)90-34(11)45(56(81)66-43(28(2)3)60(85)75-25-19-21-38(75)59(84)71(14)27-40(77)73(50)16)68-54(79)36-23-22-32(9)52-47(36)65-48-41(42(64)51(78)33(10)53(48)91-52)55(80)69-46-35(12)89-62(87)49(30(6)7)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)61(86)44(29(4)5)67-57(46)82/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/p-3/t31?,34-,35-,37+,38+,43-,44-,45+,46+,49+,50+/m1/s1 C63H85N12O16 -3 Marvin 26.1 7 2026-09-18 +CPD-18445 InChIKey HQWNESCGZSFTLC-ZNQLDNRDSA-K Marvin 26.1 7 2026-09-18 +CPD-18446 SMILE CCC(C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)CC)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC1=O)C(C)C C64H87N12O16 -3 Marvin 26.1 7 2026-09-18 +CPD-18446 InChI InChI=1S/C64H90N12O16/c1-17-31(7)50-63(88)90-35(11)46(57(82)67-44(29(3)4)61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(50)15)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(32(8)18-2)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(30(5)6)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/p-3/t31?,32?,35-,36-,38+,39+,44-,45-,46+,47+,50+,51+/m1/s1 C64H87N12O16 -3 Marvin 26.1 7 2026-09-18 +CPD-18446 InChIKey OWKMYPSDYWQMIY-OWHAZWHLSA-K Marvin 26.1 7 2026-09-18 +CPD-18447 SMILE CC1=C2Oc3c(C)ccc(C([O-])=O)c3N=C2C(C([O-])=O)=C(N)C1=O C16H10N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18447 InChI InChI=1S/C16H12N2O6/c1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h3-4H,17H2,1-2H3,(H,20,21)(H,22,23)/p-2 C16H10N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18447 InChIKey KXRMREPJUITWDU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18448 SMILE Cc1ccc(C(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)c(N)c1O C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 +CPD-18448 InChI InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1 C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 +CPD-18448 InChIKey LDDGYUIUMXQXGN-KRQFVHPKSA-N Marvin 26.1 7 2026-09-18 +CPD-18449 SMILE Cc1ccc(cc1)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C18H20N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-18449 InChI InChI=1S/C18H20N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/t11-,13-,14-,17-/m1/s1 C18H20N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-18449 InChIKey NVRMEESAIWUFLI-LSCFUAHRSA-N Marvin 26.1 7 2026-09-18 +CPD-18451 SMILE COc1cc(ccc1C)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18451 InChI InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18451 InChIKey CEAVPXDEPGAVDA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18452 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +CPD-18452 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +CPD-18452 InChIKey LHJPHMKIGRLKDR-VDPNAHCISA-N Marvin 26.1 7 2026-09-18 +CPD-18453 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18453 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10+,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18453 InChIKey ZJOSXOOPEBJBMC-RQBQOESKSA-K Marvin 26.1 7 2026-09-18 +CPD-18454 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18454 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10+,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18454 InChIKey ZJOSXOOPEBJBMC-XLDWROFCSA-K Marvin 26.1 7 2026-09-18 +CPD-18455 SMILE C[C@@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18455 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9+,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18455 InChIKey ZJOSXOOPEBJBMC-DUNHYASQSA-K Marvin 26.1 7 2026-09-18 +CPD-18456 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18456 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7+,8-,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18456 InChIKey NRXWTRNYICXMBF-GWNKYQEYSA-M Marvin 26.1 7 2026-09-18 +CPD-18458 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18458 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18458 InChIKey KCAODEOZHCZEBC-ZMTKCKNSSA-J Marvin 26.1 7 2026-09-18 +CPD-18460 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18460 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12+,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18460 InChIKey KCAODEOZHCZEBC-FXIUTZCOSA-J Marvin 26.1 7 2026-09-18 +CPD-18461 SMILE OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-18461 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-18461 InChIKey WQZGKKKJIJFFOK-ZSNZIGRDSA-N Marvin 26.1 7 2026-09-18 +CPD-18462 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18462 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18462 InChIKey FUUMLYWEEZBCQR-GOGQOHCTSA-K Marvin 26.1 7 2026-09-18 +CPD-18464 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +CPD-18464 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15+,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 +CPD-18464 InChIKey XTZJKGIMUFZFBV-QAEQFDFKSA-I Marvin 26.1 7 2026-09-18 +CPD-18465 SMILE C[C@H]1CC(O[C@@]11CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12)C=C(C)C C25H36O4 0 Marvin 26.1 7 2026-09-18 +CPD-18465 InChI InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18?,19-,21+,22+,23+,24+,25-/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-18 +CPD-18465 InChIKey MWYYLZRWWNBROW-HAHMYURFSA-N Marvin 26.1 7 2026-09-18 +CPD-18466 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)\C=C3\[C@@H](C)CC[C@@H]3\C(C)=C/C[C@@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18466 InChI InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/b19-11-,23-16-/t18-,20-,21+,22+,24-,25+/m0/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18466 InChIKey HVZVENPVUYEHDQ-IDNJTVEMSA-N Marvin 26.1 7 2026-09-18 +CPD-18467 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CCC3=C)\C(C)=C/C[C@@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18467 InChI InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/b19-11-/t18-,21+,22+,23+,24-,25+/m0/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18467 InChIKey LEKZSODPLNANJP-HSUIKMJQSA-N Marvin 26.1 7 2026-09-18 +CPD-18468 SMILE CC(C)=CCC\C(C)=C\CC[C@]1(C)C[C@H]2[C@H]1CC\C(C)=C\CCC2=C C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18468 InChI InChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/b20-13+,21-12+/t23-,24-,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18468 InChIKey KEWHXPJNBRKPIV-YCRSHSPUSA-N Marvin 26.1 7 2026-09-18 +CPD-18469 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18469 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13+/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-18469 InChIKey ZJOSXOOPEBJBMC-RDDKKDHWSA-K Marvin 26.1 7 2026-09-18 +CPD-18470 SMILE C[C@H]1CCC2=C(C)CC[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]123 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-18470 InChI InChI=1S/C20H32/c1-13-6-8-16-17-18(3,4)10-11-19(17,5)12-20(16)14(2)7-9-15(13)20/h14,16-17H,6-12H2,1-5H3/t14-,16-,17+,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-18470 InChIKey WFXPJSKWJXCYJM-TWRRNRRFSA-N Marvin 26.1 7 2026-09-18 +CPD-18471 SMILE COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]123 C21H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-18471 InChI InChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3/t14-,15+,17-,20-,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-18471 InChIKey PYIWJULOBQCXEN-ZCTIPADRSA-N Marvin 26.1 7 2026-09-18 +CPD-18472 SMILE CC12OC(=O)C(Cl)C1OC(=O)C2Cl C7H6Cl2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18472 InChI InChI=1S/C7H6Cl2O4/c1-7-3(9)6(11)12-4(7)2(8)5(10)13-7/h2-4H,1H3 C7H6Cl2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18472 InChIKey KLEBNLYFOJVEMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18473 SMILE CC1=CC(Cl)(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18473 InChI InChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18473 InChIKey FWNSMLHCALJOPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18475 SMILE CC(C([O-])=O)C1(Cl)OC(=O)C(Cl)=C1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18475 InChI InChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18475 InChIKey BPZDQHNUFMZFMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18476 SMILE [O-]C(=O)C(Cl)C1(Cl)OC(=O)C=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18476 InChI InChI=1S/C6H4Cl2O4/c7-4(5(10)11)6(8)2-1-3(9)12-6/h1-2,4H,(H,10,11)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18476 InChIKey SDQUHKGJIQHYHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18478 SMILE [O-]C(=O)C(Cl)C1(Cl)OC(=O)C(Cl)=C1 C6H2Cl3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18478 InChI InChI=1S/C6H3Cl3O4/c7-2-1-6(9,13-5(2)12)3(8)4(10)11/h1,3H,(H,10,11)/p-1 C6H2Cl3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18478 InChIKey SLIIQDRTGIAUJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18481 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)OC(=O)[C@@H]1O C6H9O8S -1 Marvin 26.1 7 2026-09-18 +CPD-18481 InChI InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O8S -1 Marvin 26.1 7 2026-09-18 +CPD-18481 InChIKey YOMAOVCVRGQULE-SQOUGZDYSA-M Marvin 26.1 7 2026-09-18 +CPD-18482 SMILE O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O9S -2 Marvin 26.1 7 2026-09-18 +CPD-18482 InChI InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/p-2/t2-,3-,4+,5-/m1/s1 C6H10O9S -2 Marvin 26.1 7 2026-09-18 +CPD-18482 InChIKey SBCIXDBITAKZCS-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 +CPD-18483 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)CS([O-])(=O)=O C6H8O8S -2 Marvin 26.1 7 2026-09-18 +CPD-18483 InChI InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/p-2/t3-,5+/m0/s1 C6H8O8S -2 Marvin 26.1 7 2026-09-18 +CPD-18483 InChIKey COLOZALSGXIPJV-WVZVXSGGSA-L Marvin 26.1 7 2026-09-18 +CPD-18484 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COC(C)=O C17H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-18484 InChI InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+ C17H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-18484 InChIKey ZGIGZINMAOQWLX-NCZFFCEISA-N Marvin 26.1 7 2026-09-18 +CPD-18488 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-18488 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-18488 InChIKey OTKJDMGTUTTYMP-QZTJIDSGSA-O Marvin 26.1 7 2026-09-18 +CPD-18489 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18489 InChI InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18489 InChIKey DMYSJGJJPTXMAW-JJKILJMSSA-I Marvin 26.1 7 2026-09-18 +CPD-18490 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18490 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18490 InChIKey AVRCOFDAWHWKMB-MNTHWFIHSA-I Marvin 26.1 7 2026-09-18 +CPD-18491 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18491 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18491 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 +CPD-18492 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18492 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18492 InChIKey UYOKHWFEUAJFMG-UIYHDVLFSA-I Marvin 26.1 7 2026-09-18 +CPD-18493 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18493 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18493 InChIKey NNEPPYNERZEJEE-VUGYPBMHSA-I Marvin 26.1 7 2026-09-18 +CPD-18494 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18494 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18494 InChIKey UIAGUJIMVQPSDP-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 +CPD-18495 SMILE COc1cc2[nH]cnc2cc1C C9H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18495 InChI InChI=1S/C9H10N2O/c1-6-3-7-8(11-5-10-7)4-9(6)12-2/h3-5H,1-2H3,(H,10,11) C9H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18495 InChIKey NTRDUQMAJNJZAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18497 SMILE Oc1ccc2nc[nH]c2c1 C7H6N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18497 InChI InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9) C7H6N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18497 InChIKey KRKSOBREFNTJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18498 SMILE CC(=O)OC[C@]12CCC(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C11CO1 C19H26O7 0 Marvin 26.1 7 2026-09-18 +CPD-18498 InChI InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14-,15-,16?,17?,18-,19?/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-18 +CPD-18498 InChIKey AUGQEEXBDZWUJY-SJMWEYMPSA-N Marvin 26.1 7 2026-09-18 +CPD-185 SMILE O\C(=C/C(=C/C([O-])=O)/C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-185 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1- C7H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-185 InChIKey QWLUKZXOQAQUFQ-QEFWFIIXSA-K Marvin 26.1 7 2026-09-18 +CPD-18502 SMILE CC(=O)OC[C@]12CC(O)C(C)=CC1OC1[C@@H](C[C@@]2(C)C11CO1)OC(C)=O C19H26O7 0 Marvin 26.1 7 2026-09-18 +CPD-18502 InChI InChI=1S/C19H26O7/c1-10-5-15-18(6-13(10)22,8-23-11(2)20)17(4)7-14(25-12(3)21)16(26-15)19(17)9-24-19/h5,13-16,22H,6-9H2,1-4H3/t13?,14-,15?,16?,17-,18-,19?/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-18 +CPD-18502 InChIKey OMBCNOXJYCTBAT-ORLMPQSVSA-N Marvin 26.1 7 2026-09-18 +CPD-18503 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)CC2(C)C32CO2)C=C1C C22H32O7 0 Marvin 26.1 7 2026-09-18 +CPD-18503 InChI InChI=1S/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3/t15-,16+,17?,19?,20?,21-,22?/m1/s1 C22H32O7 0 Marvin 26.1 7 2026-09-18 +CPD-18503 InChIKey QIEPESYLHXEYLK-TZTBJABISA-N Marvin 26.1 7 2026-09-18 +CPD-18504 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](O)C2(C)C32CO2)C=C1C C22H32O8 0 Marvin 26.1 7 2026-09-18 +CPD-18504 InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1 C22H32O8 0 Marvin 26.1 7 2026-09-18 +CPD-18504 InChIKey PNKLMTPXERFKEN-ZCJGQMPNSA-N Marvin 26.1 7 2026-09-18 +CPD-18505 SMILE CC(=O)OC[C@]12C[C@H](O)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C11CO1 C19H26O8 0 Marvin 26.1 7 2026-09-18 +CPD-18505 InChI InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16?,17?,18+,19?/m0/s1 C19H26O8 0 Marvin 26.1 7 2026-09-18 +CPD-18505 InChIKey TVZHDVCTOCZDNE-MPNYEMCZSA-N Marvin 26.1 7 2026-09-18 +CPD-18506 SMILE CCC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](OC(C)=O)C2(C)C32CO2)C=C1C C22H30O9 0 Marvin 26.1 7 2026-09-18 +CPD-18506 InChI InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1 C22H30O9 0 Marvin 26.1 7 2026-09-18 +CPD-18506 InChIKey ZSGWJLBSFZRJAT-ZCJGQMPNSA-N Marvin 26.1 7 2026-09-18 +CPD-18507 SMILE CC(C)C(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](OC(C)=O)C2(C)C32CO2)C=C1C C23H32O9 0 Marvin 26.1 7 2026-09-18 +CPD-18507 InChI InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16?,17+,18+,19?,21?,22+,23?/m0/s1 C23H32O9 0 Marvin 26.1 7 2026-09-18 +CPD-18507 InChIKey CZZOBJORBLRBLT-YFNLWJCCSA-N Marvin 26.1 7 2026-09-18 +CPD-18508 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@@H](O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-18508 InChI InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+/t30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-18508 InChIKey IBTBZLYRNUPSAW-HWKIJRFISA-N Marvin 26.1 7 2026-09-18 +CPD-18510 SMILE C[C@H]1CCC([C@H]2C=C(C)CC[C@@H]12)=C(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-18510 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12,14-15H,5-8H2,1-4H3/t12-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-18510 InChIKey YBEONGKDMARZSS-AEGPPILISA-N Marvin 26.1 7 2026-09-18 +CPD-18511 SMILE C[C@@H]1CCC(O)([C@H]2C=C(C)CC[C@@H]12)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-18511 InChI InChI=1S/C15H24O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9,12-14,16H,1,5-8H2,2-4H3/t12-,13+,14+,15?/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-18511 InChIKey CUVJTROTJRHROZ-CXJJLCSMSA-N Marvin 26.1 7 2026-09-18 +CPD-18512 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)C(O)OC1(C)C C8H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-18512 InChI InChI=1S/C8H16O5/c1-8(2)6(12-3)4(9)5(10)7(11)13-8/h4-7,9-11H,1-3H3/t4-,5+,6+,7?/m0/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-18512 InChIKey JHZJVBXDHGYVLJ-CUWOBHIPSA-N Marvin 26.1 7 2026-09-18 +CPD-18513 SMILE [NH3+][C@@H](Cc1cncn1P([O-])([O-])=O)C([O-])=O C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-18513 InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/t5-/m0/s1 C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-18513 InChIKey VOHVXLVXSYAFOA-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +CPD-18514 SMILE [NH3+][C@@H](Cc1cn(cn1)P([O-])([O-])=O)C([O-])=O C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-18514 InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/t5-/m0/s1 C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-18514 InChIKey MOYPZVWCTBPWEH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +CPD-18517 SMILE COc1ccc(C[O])cc1OC C9H11O3 0 Marvin 26.1 7 2026-09-18 +CPD-18517 InChI InChI=1S/C9H11O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3 C9H11O3 0 Marvin 26.1 7 2026-09-18 +CPD-18517 InChIKey QXYPKMKZEZSVGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18518 SMILE COc1cc([*])ccc1OC(CO)C(O)c1ccc(O[*])c(OC)c1 C17H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-18522 SMILE COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1 C18H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-18522 InChI InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3 C18H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-18522 InChIKey IEWUCQVFAWBYOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18523 SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-18523 InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-18523 InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18526 SMILE Cc1cc2nc[nH]c2cc1O C8H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18526 InChI InChI=1S/C8H8N2O/c1-5-2-6-7(3-8(5)11)10-4-9-6/h2-4,11H,1H3,(H,9,10) C8H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18526 InChIKey OGWAVYOQIIYPHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18527 SMILE CC1=CN([C@H]2CC[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O7P -3 Marvin 26.1 7 2026-09-18 +CPD-18527 InChI InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/p-3/t7-,8+/m0/s1 C10H12N2O7P -3 Marvin 26.1 7 2026-09-18 +CPD-18527 InChIKey WVNRRNJFRREKAR-JGVFFNPUSA-K Marvin 26.1 7 2026-09-18 +CPD-18528 SMILE CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)N=C1[O-] C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18528 InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18528 InChIKey XKKCQTLDIPIRQD-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 +CPD-18529 SMILE CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-18 +CPD-18529 InChI InChI=1S/C14H24O12/c1-4(16)23-3-6-7(17)8(18)11(21)14(25-6)26-12-5(2-15)24-13(22)10(20)9(12)19/h5-15,17-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-18 +CPD-18529 InChIKey IJVLHLCOMOKFHH-DURRTVQMSA-N Marvin 26.1 7 2026-09-18 +CPD-18530 SMILE CSC1SCC2N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)C1N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18530 InChI InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/p-3/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18530 InChIKey AUJXLBOHYWTPFV-RQLJINDISA-K Marvin 26.1 7 2026-09-18 +CPD-18532 SMILE Nc1ccccc1C(=O)[C@H](O)[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18532 InChI InChI=1S/C10H12N2O4/c11-6-4-2-1-3-5(6)8(13)9(14)7(12)10(15)16/h1-4,7,9,14H,11-12H2,(H,15,16)/t7-,9+/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18532 InChIKey MEMLLRTVGBILJW-IONNQARKSA-N Marvin 26.1 7 2026-09-18 +CPD-18533 SMILE Oc1cc2ccccc2nc1C([O-])=O C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18533 InChI InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18533 InChIKey WHKZBVQIMVUGIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18534 SMILE [O-]C(=O)c1cnc2ccccc2n1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18534 InChI InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18534 InChIKey UPUZGXILYFKSGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18536 SMILE OC1=C(Nc2ccccc2C1=O)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-18536 InChI InChI=1S/C10H7NO4/c12-8-5-3-1-2-4-6(5)11-7(9(8)13)10(14)15/h1-4,13H,(H,11,12)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-18536 InChIKey KOPSWXCGBMDQDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18537 SMILE Nc1ccccc1N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C10H10N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18537 InChI InChI=1S/C10H12N2O5/c11-5-3-1-2-4-6(5)12-7(9(14)15)8(13)10(16)17/h1-4,7-8,12-13H,11H2,(H,14,15)(H,16,17)/p-2/t7-,8+/m0/s1 C10H10N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18537 InChIKey OQWVUTOBHZSTIG-JGVFFNPUSA-L Marvin 26.1 7 2026-09-18 +CPD-18538 SMILE [NH3+][C@@H]([C@@H](O)c1c[nH]c2ccccc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18538 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-18538 InChIKey ITFHGBKXKUVKBW-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 +CPD-18539 SMILE [NH3+][C@@H]([C@@H](O)C(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-18539 InChI InChI=1S/C11H12N2O5/c12-8(11(17)18)10(16)9(15)6-3-1-2-4-7(6)13-5-14/h1-5,8,10,16H,12H2,(H,13,14)(H,17,18)/t8-,10+/m0/s1 C11H12N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-18539 InChIKey GADDUKLGJYJXSL-WCBMZHEXSA-N Marvin 26.1 7 2026-09-18 +CPD-18540 SMILE CSC[C@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)CN=C([O-])[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C([O-])=NCC(=O)N2C C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 +CPD-18540 InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-2/t29-,30-,31+,32+,33+,34+/m0/s1 C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 +CPD-18540 InChIKey UPGGKUQISSWRJJ-XLTUSUNSSA-L Marvin 26.1 7 2026-09-18 +CPD-18541 SMILE CC(C)[C@@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N=C([O-])c1cnc3ccccc3n1)C([O-])=N[C@@H](C)C(=O)N2C C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18541 InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1 C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18541 InChIKey GULVULFEAVZHHC-SZZROTLHSA-K Marvin 26.1 7 2026-09-18 +CPD-18542 SMILE CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 +CPD-18542 InChI InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/p-2/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1 C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 +CPD-18542 InChIKey HBQDLHJADJTNRK-LIXMYSHJSA-L Marvin 26.1 7 2026-09-18 +CPD-18544 SMILE Nc1ccccc1C(=O)[C@@H](O)C(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18544 InChI InChI=1S/C10H9NO5/c11-6-4-2-1-3-5(6)7(12)8(13)9(14)10(15)16/h1-4,8,13H,11H2,(H,15,16)/p-1/t8-/m1/s1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-18544 InChIKey PCVZOUHDIANFHY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +CPD-18545 SMILE Nc1ccccc1N[C@H](C([O-])=O)C(=O)C([O-])=O C10H8N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18545 InChI InChI=1S/C10H10N2O5/c11-5-3-1-2-4-6(5)12-7(9(14)15)8(13)10(16)17/h1-4,7,12H,11H2,(H,14,15)(H,16,17)/p-2/t7-/m0/s1 C10H8N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-18545 InChIKey BXFXMCOBZOIJKC-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 +CPD-18546 SMILE Nc1ccccc1NCC(=O)C([O-])=O C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18546 InChI InChI=1S/C9H10N2O3/c10-6-3-1-2-4-7(6)11-5-8(12)9(13)14/h1-4,11H,5,10H2,(H,13,14)/p-1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18546 InChIKey PMZXRQOQGVQMFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18547 SMILE [O-]C(=O)C1=Nc2ccccc2NC1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18547 InChI InChI=1S/C9H8N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2,(H,12,13)/p-1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18547 InChIKey BSADSAHKXJFJFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18548 SMILE C[C@@H]([C@H]([NH3+])C([O-])=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O)[C@H](O)c1ccc(O)cn1 C20H23N5O10 -2 Marvin 26.1 7 2026-09-18 +CPD-18548 InChI InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/p-2/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1 C20H23N5O10 -2 Marvin 26.1 7 2026-09-18 +CPD-18548 InChIKey WWJFFVUVFNBJTN-VHDFTHOZSA-L Marvin 26.1 7 2026-09-18 +CPD-18549 SMILE CC(C)[C@@H]1N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C50H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18549 InChI InChI=1S/C50H64N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38(24-76)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1 C50H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 +CPD-18549 InChIKey QYMSXAXODPEORA-SZZROTLHSA-K Marvin 26.1 7 2026-09-18 +CPD-18550 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cnc3ccccc3n2)[C@@H](O)[C@H]1O C19H18N7O8P 0 Marvin 26.1 7 2026-09-18 +CPD-18550 InChI InChI=1S/C19H18N7O8P/c20-16-13-17(23-7-22-16)26(8-24-13)18-15(28)14(27)12(33-18)6-32-35(30,31)34-19(29)11-5-21-9-3-1-2-4-10(9)25-11/h1-5,7-8,12,14-15,18,27-28H,6H2,(H,30,31)(H2,20,22,23)/t12-,14-,15-,18-/m1/s1 C19H18N7O8P 0 Marvin 26.1 7 2026-09-18 +CPD-18550 InChIKey VMJWEICPCDRXQL-SCFUHWHPSA-N Marvin 26.1 7 2026-09-18 +CPD-18552 SMILE [O-]C(=O)C1=NC2C=CSC2C=C1 C8H6NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-18552 InChI InChI=1S/C8H7NO2S/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h1-5,7H,(H,10,11)/p-1 C8H6NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-18552 InChIKey SPUVZMLGQHMUSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18553 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(C)\CC\C=C(C)\CC[C@@H]21 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18553 InChI InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +CPD-18553 InChIKey JFQLHYSXZPELNV-LNYIGJDBSA-N Marvin 26.1 7 2026-09-18 +CPD-18554 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(CO)\CC\C=C(C)\CC[C@@H]21 C25H40O 0 Marvin 26.1 7 2026-09-18 +CPD-18554 InChI InChI=1S/C25H40O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,21-23,26H,1,6,8-10,12-17H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1 C25H40O 0 Marvin 26.1 7 2026-09-18 +CPD-18554 InChIKey LMGXWBXLQIDGJE-GXMWUZMMSA-N Marvin 26.1 7 2026-09-18 +CPD-18555 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C=O C25H38O 0 Marvin 26.1 7 2026-09-18 +CPD-18555 InChI InChI=1S/C25H38O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,17,21-23H,1,6,8-10,12-16H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1 C25H38O 0 Marvin 26.1 7 2026-09-18 +CPD-18555 InChIKey LMNFYMYCUVJKKK-GXMWUZMMSA-N Marvin 26.1 7 2026-09-18 +CPD-18556 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18556 InChI InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18556 InChIKey FSKFLBQJBSQQKA-DMZCBJAKSA-M Marvin 26.1 7 2026-09-18 +CPD-18558 SMILE CSC[C@H]1N(C)C(=O)[C@@H](CS)N(C)C(=O)CN=C([O-])[C@H](CSC(=O)[C@@H](CSC)N(C)C(=O)[C@@H](CS)N(C)C(=O)CN=C([O-])[C@H](CSC1=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1[O-] C48H55N10O12S6 -3 Marvin 26.1 7 2026-09-18 +CPD-18558 InChI InChI=1S/C48H58N10O12S6/c1-55-31(19-71)45(67)57(3)33(23-73-5)47(69)75-22-30(54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)42(64)50-18-38(62)56(2)32(20-72)46(68)58(4)34(24-74-6)48(70)76-21-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60,71-72H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-3/t29-,30-,31+,32+,33+,34+/m0/s1 C48H55N10O12S6 -3 Marvin 26.1 7 2026-09-18 +CPD-18558 InChIKey ZHCCHTJVOZJYMH-XLTUSUNSSA-K Marvin 26.1 7 2026-09-18 +CPD-18559 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2nc3ccccc3cc2[O-])[C@@H](O)[C@H]1O C20H18N6O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18559 InChI InChI=1S/C20H19N6O9P/c21-17-14-18(23-7-22-17)26(8-24-14)19-16(29)15(28)12(34-19)6-33-36(31,32)35-20(30)13-11(27)5-9-3-1-2-4-10(9)25-13/h1-5,7-8,12,15-16,19,27-29H,6H2,(H,31,32)(H2,21,22,23)/p-1/t12-,15-,16-,19-/m1/s1 C20H18N6O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18559 InChIKey IINMNZBGBQCPID-BGIGGGFGSA-M Marvin 26.1 7 2026-09-18 +CPD-18560 SMILE CN1[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2[O-])C([O-])=NCC(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C([O-])=NCC1=O C46H51N10O12S6 -3 Marvin 26.1 7 2026-09-18 +CPD-18560 InChI InChI=1S/C46H54N10O12S6/c1-53-29(17-69)43(65)55(3)31(19-71)45(67)73-22-28(52-42(64)38-34(58)14-24-10-6-8-12-26(24)50-38)40(62)48-16-36(60)54(2)30(18-70)44(66)56(4)32(20-72)46(68)74-21-27(39(61)47-15-35(53)59)51-41(63)37-33(57)13-23-9-5-7-11-25(23)49-37/h5-14,27-32,57-58,69-72H,15-22H2,1-4H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)/p-3/t27-,28-,29+,30+,31+,32+/m0/s1 C46H51N10O12S6 -3 Marvin 26.1 7 2026-09-18 +CPD-18560 InChIKey UKJDQKDOBHAZPZ-VQKSECAYSA-K Marvin 26.1 7 2026-09-18 +CPD-18561 SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18561 InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-18561 InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18562 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H52O12 0 Marvin 26.1 7 2026-09-18 +CPD-18562 InChI InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)39-26-24(35)22(33)19(17-30)38-28(26)40-27-25(36)23(34)21(32)18(16-29)37-27/h18-19,21-30,32-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H52O12 0 Marvin 26.1 7 2026-09-18 +CPD-18562 InChIKey GLYYYZAOVVFGDK-FJUFGMPQSA-N Marvin 26.1 7 2026-09-18 +CPD-18563 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C([O-])=O C27H51O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18563 InChI InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/p-1/b26-23+/t24-,25-/m0/s1 C27H51O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18563 InChIKey SJZUAPDAKBPNQS-JSMKFMQKSA-M Marvin 26.1 7 2026-09-18 +CPD-18564 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18564 InChI InChI=1S/C48H86N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(2)28-35(3)29-36(4)47(60)76-27-26-50-38(56)24-25-51-45(59)42(58)48(5,6)31-69-75(66,67)72-74(64,65)68-30-37-41(71-73(61,62)63)40(57)46(70-37)55-33-54-39-43(49)52-32-53-44(39)55/h29,32-35,37,40-42,46,57-58H,7-28,30-31H2,1-6H3,(H,50,56)(H,51,59)(H,64,65)(H,66,67)(H2,49,52,53)(H2,61,62,63)/p-5/b36-29+/t34-,35-,37+,40+,41+,42-,46+/m0/s1 C48H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18564 InChIKey WZHGNXKRUDLHOX-DUPGOJFYSA-I Marvin 26.1 7 2026-09-18 +CPD-18565 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCC[*] C53H96O13 0 Marvin 26.1 7 2026-09-18 +CPD-18567 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H]2OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@H](OC(=O)CCCCCCCCCCCCCC[*])[C@@H](OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@@H]1O C131H237O16 0 Marvin 26.1 7 2026-09-18 +CPD-18568 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C29H57O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18568 InChI InChI=1S/C29H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-27(3)25-28(4)29(30)31/h26-28H,5-25H2,1-4H3,(H,30,31)/p-1/t26-,27-,28-/m0/s1 C29H57O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18568 InChIKey SZBIWBPFMWQSAU-KCHLEUMXSA-M Marvin 26.1 7 2026-09-18 +CPD-18569 SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C30H59O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18569 InChI InChI=1S/C30H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)23-27(3)24-28(4)25-29(5)30(31)32/h26-29H,6-25H2,1-5H3,(H,31,32)/p-1/t26-,27-,28-,29-/m1/s1 C30H59O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18569 InChIKey WHWKFYHCPWFJGC-CXDXLJMYSA-M Marvin 26.1 7 2026-09-18 +CPD-18570 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C32H63O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18570 InChI InChI=1S/C32H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)25-29(3)26-30(4)27-31(5)32(33)34/h28-31H,6-27H2,1-5H3,(H,33,34)/p-1/t28-,29-,30-,31-/m1/s1 C32H63O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18570 InChIKey QFTGBKLLECAONU-OMRVPHBLSA-M Marvin 26.1 7 2026-09-18 +CPD-18571 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18571 InChI InChI=1S/C50H92N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(2)30-37(3)31-38(4)49(62)78-29-28-52-40(58)26-27-53-47(61)44(60)50(5,6)33-71-77(68,69)74-76(66,67)70-32-39-43(73-75(63,64)65)42(59)48(72-39)57-35-56-41-45(51)54-34-55-46(41)57/h34-39,42-44,48,59-60H,7-33H2,1-6H3,(H,52,58)(H,53,61)(H,66,67)(H,68,69)(H2,51,54,55)(H2,63,64,65)/p-5/t36-,37-,38-,39+,42+,43+,44-,48+/m0/s1 C50H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18571 InChIKey KWGSDKMGXNJFMR-PWHGEVOMSA-I Marvin 26.1 7 2026-09-18 +CPD-18572 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18572 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18572 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18573 SMILE CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18573 InChI InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t29-,33-,34-,35+,39-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18573 InChIKey YUJZGRUJMWKAJF-ZOUGCNRJSA-I Marvin 26.1 7 2026-09-18 +CPD-18574 SMILE COc1cc(O)cc(c1)-c1ccccc1 C13H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-18574 InChI InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3 C13H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-18574 InChIKey MFGGGJCBWVBPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18575 SMILE COc1cc(cc(O)c1O)-c1ccccc1 C13H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-18575 InChI InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3 C13H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-18575 InChIKey CDSGSEYGSWGVOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18576 SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18576 InChI InChI=1S/C51H94N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(2)29-37(3)30-38(4)31-39(5)50(63)79-28-27-53-41(59)25-26-54-48(62)45(61)51(6,7)33-72-78(69,70)75-77(67,68)71-32-40-44(74-76(64,65)66)43(60)49(73-40)58-35-57-42-46(52)55-34-56-47(42)58/h34-40,43-45,49,60-61H,8-33H2,1-7H3,(H,53,59)(H,54,62)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t36-,37-,38-,39-,40-,43-,44-,45+,49-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18576 InChIKey XDTYJHCXTLRSAO-NLRWLONQSA-I Marvin 26.1 7 2026-09-18 +CPD-18577 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18577 InChI InChI=1S/C53H98N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38(2)31-39(3)32-40(4)33-41(5)52(65)81-30-29-55-43(61)27-28-56-50(64)47(63)53(6,7)35-74-80(71,72)77-79(69,70)73-34-42-46(76-78(66,67)68)45(62)51(75-42)60-37-59-44-48(54)57-36-58-49(44)60/h36-42,45-47,51,62-63H,8-35H2,1-7H3,(H,55,61)(H,56,64)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/t38-,39-,40-,41-,42-,45-,46-,47+,51-/m1/s1 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18577 InChIKey IRQFBHFINSFTGC-TUYCVSMVSA-I Marvin 26.1 7 2026-09-18 +CPD-18578 SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C35H64O4 0 Marvin 26.1 7 2026-09-18 +CPD-18578 InChI InChI=1S/C35H64O4/c1-4-35(39-3)30(2)21-19-20-24-34(38)29-33(37)23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-31-25-27-32(36)28-26-31/h25-28,30,33-38H,4-24,29H2,1-3H3/t30-,33+,34+,35+/m0/s1 C35H64O4 0 Marvin 26.1 7 2026-09-18 +CPD-18578 InChIKey VWBMBYMZZRYHTK-XWISBFJWSA-N Marvin 26.1 7 2026-09-18 +CPD-18579 SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCC[*]c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*] C101H181O18 0 Marvin 26.1 7 2026-09-18 +CPD-18580 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@@H](CC)OC C32H66O3 0 Marvin 26.1 7 2026-09-18 +CPD-18580 InChI InChI=1S/C32H66O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30(33)28-31(34)27-24-23-25-29(3)32(6-2)35-4/h29-34H,5-28H2,1-4H3/t29-,30+,31+,32+/m0/s1 C32H66O3 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C27H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h12-13,23-25H,5-11,14-22H2,1-4H3,(H,28,29)/p-1/b13-12-,26-23+/t24-,25-/m0/s1 C27H49O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18584 InChIKey KPNSOKYZIINHDY-HPSLZBFOSA-M Marvin 26.1 7 2026-09-18 +CPD-18585 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C37H73O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18585 InChI InChI=1S/C37H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(2)24-31(3)25-32(4)26-33(5)27-34(6)28-35(7)29-36(8)37(38)39/h30-36H,9-29H2,1-8H3,(H,38,39)/p-1/t30-,31-,32-,33-,34-,35-,36-/m0/s1 C37H73O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18585 InChIKey UAJVWJCTKBKSGZ-QJCLFNHPSA-M Marvin 26.1 7 2026-09-18 +CPD-18586 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18586 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CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C16H26N3O7P -4 Marvin 26.1 7 2026-09-18 +CPD-18590 InChI InChI=1S/C16H30N3O7P/c1-9(2)8-13(16(23)24)19-14(21)10(3)17-15(22)12(18-11(4)20)6-7-27(5,25)26/h9-10,12-13H,6-8H2,1-5H3,(H,17,22)(H,18,20)(H,19,21)(H,23,24)(H,25,26)/p-4/t10-,12-,13-/m0/s1 C16H26N3O7P -4 Marvin 26.1 7 2026-09-18 +CPD-18590 InChIKey WOYPKYHYWGAJEK-DRZSPHRISA-J Marvin 26.1 7 2026-09-18 +CPD-18591 SMILE CCCCCCCCCCCCCCCCC(C)CC(C)C([O-])=O C22H43O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18591 InChI InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h20-21H,4-19H2,1-3H3,(H,23,24)/p-1 C22H43O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18591 InChIKey COAODRXSFBPEHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18592 SMILE CCCCCCCC\C=C\CCCCCCC(C)CC(C)C([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18592 InChI InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,23,24)/p-1/b12-11+ C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18592 InChIKey SJEIGDMHZJBFMN-VAWYXSNFSA-M Marvin 26.1 7 2026-09-18 +CPD-18593 SMILE CCCCC\C=C\CCCCCCCCCC(C)CC(C)C([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18593 InChI InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2)19-21(3)22(23)24/h8-9,20-21H,4-7,10-19H2,1-3H3,(H,23,24)/p-1/b9-8+ C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-18593 InChIKey JYJGRCLZDAFXRW-CMDGGOBGSA-M Marvin 26.1 7 2026-09-18 +CPD-18594 SMILE CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C40H79O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18594 InChI InChI=1S/C40H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(41)37(8)29-35(6)27-33(4)25-31(2)24-32(3)26-34(5)28-36(7)30-38(9)40(42)43/h31-39,41H,10-30H2,1-9H3,(H,42,43)/p-1/t31-,32+,33-,34+,35-,36+,37-,38+,39?/m1/s1 C40H79O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18594 InChIKey HCTBUGXAFRDFOG-WVPQRUSMSA-M Marvin 26.1 7 2026-09-18 +CPD-18595 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)[C@H](O)[C@H](C)C([O-])=O C27H53O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18595 InChI InChI=1S/C27H54O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22-24(3)26(28)25(4)27(29)30/h23-26,28H,5-22H2,1-4H3,(H,29,30)/p-1/t23-,24-,25-,26-/m0/s1 C27H53O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18595 InChIKey VTRDVUCVCDPGAI-CQJMVLFOSA-M Marvin 26.1 7 2026-09-18 +CPD-18596 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C58H103N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18596 InChI 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2026-09-18 +CPD-18597 InChIKey CSVXXRIFENAXTL-RSAARZGYSA-N Marvin 26.1 7 2026-09-18 +CPD-18598 SMILE C\C=C/C(=O)O[C@@H]1CC2OC3C=C(C)[C@@H]4O[C@@H]4[C@]3(C)[C@@]1(C)C21CO1 C19H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-18598 InChI InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3/b6-5-/t11?,12-,13?,15+,16+,17-,18-,19?/m1/s1 C19H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-18598 InChIKey LAQCZBYXNRANFU-MYVHMNARSA-N Marvin 26.1 7 2026-09-18 +CPD-18599 SMILE CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C=C(C)C[C@@H](O)[C@]21CO C17H24O6 0 Marvin 26.1 7 2026-09-18 +CPD-18599 InChI InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13?,14?,15-,16+,17?/m1/s1 C17H24O6 0 Marvin 26.1 7 2026-09-18 +CPD-18599 InChIKey NKCFJIIVGLENIK-DQLSNKIHSA-N Marvin 26.1 7 2026-09-18 +CPD-186 SMILE [O-]C(=O)C\C(=C\C(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-186 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1- C7H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-186 InChIKey POTZSFVTPSBXLW-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 +CPD-18600 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H](O)CCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]1O C139H267O21S -1 Marvin 26.1 7 2026-09-18 +CPD-18600 InChI 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OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC([*])=O)[C@H]2OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C14H20O13 0 Marvin 26.1 7 2026-09-18 +CPD-18602 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](COC([*])=O)[C@@H](O)[C@H](OC([*])=O)[C@H]2OC([*])=O)[C@H](OC([*])=O)[C@@H](O)[C@@H]1OC([*])=O C17H17O16 0 Marvin 26.1 7 2026-09-18 +CPD-18603 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C38H76O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18603 InChI InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1 C38H76O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18603 InChIKey BWDAWKXFHWFXEQ-ICHHDKBFSA-M Marvin 26.1 7 2026-09-18 +CPD-18604 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])([O-])=O C32H65O4P -2 Marvin 26.1 7 2026-09-18 +CPD-18604 InChI InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35)/p-2/t28-,29-,30-,31-,32-/m0/s1 C32H65O4P -2 Marvin 26.1 7 2026-09-18 +CPD-18604 InChIKey WLNOCCJMGSEDAT-XDIGFQIYSA-L Marvin 26.1 7 2026-09-18 +CPD-18605 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO C32H66O 0 Marvin 26.1 7 2026-09-18 +CPD-18605 InChI InChI=1S/C32H66O/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-33/h28-33H,7-27H2,1-6H3/t28-,29-,30-,31-,32-/m0/s1 C32H66O 0 Marvin 26.1 7 2026-09-18 +CPD-18605 InChIKey DCMRHNLNXHZWIX-XDIGFQIYSA-N Marvin 26.1 7 2026-09-18 +CPD-18606 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H95N7O16P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18606 InChI InChI=1S/C53H100N7O16P3S/c1-9-10-11-12-13-19-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-32-80-33-31-55-44(61)29-30-56-51(64)48(63)53(7,8)35-73-79(70,71)76-78(68,69)72-34-43-47(75-77(65,66)67)46(62)52(74-43)60-37-59-45-49(54)57-36-58-50(45)60/h36-43,46-48,52,62-63H,9-35H2,1-8H3,(H,55,61)(H,56,64)(H,68,69)(H,70,71)(H2,54,57,58)(H2,65,66,67)/p-5/t38-,39-,40-,41-,42-,43+,46+,47+,48-,52+/m0/s1 C53H95N7O16P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18606 InChIKey XEQRLCPNMYHQRE-LSJFIEPISA-I Marvin 26.1 7 2026-09-18 +CPD-18607 SMILE C[C@@H](CCCCC[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C36H71O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18608 SMILE CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C36H72O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18608 InChI InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/p-1/t27-,28-,29-,30-,31-,32+,33+,34-,35-,36+/m0/s1 C36H72O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18608 InChIKey VRRCSSDFDKJMMB-MMDAAWKASA-M Marvin 26.1 7 2026-09-18 +CPD-18609 SMILE CCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C37H74O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18609 InChI InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/p-1/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37+/m0/s1 C37H74O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18609 InChIKey UEKNJOPNIRUJDK-AGFMWDODSA-M Marvin 26.1 7 2026-09-18 +CPD-1861 SMILE ON=C([S-])Cc1c[nH]c2ccccc12 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 +CPD-1861 InChI InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 +CPD-1861 InChIKey NPTAQBFHUNRJAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18610 SMILE CCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C39H78O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18610 InChI InChI=1S/C39H79O9P/c1-7-8-9-10-11-12-18-30(2)19-13-20-31(3)21-14-22-32(4)23-15-24-33(5)25-16-26-34(6)27-17-28-46-49(44,45)48-39-38(43)37(42)36(41)35(29-40)47-39/h30-43H,7-29H2,1-6H3,(H,44,45)/p-1/t30-,31-,32-,33-,34-,35+,36+,37-,38-,39+/m0/s1 C39H78O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18610 InChIKey PAXRZAOQQDPEPJ-MKOUXDNLSA-M Marvin 26.1 7 2026-09-18 +CPD-18611 SMILE CCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C40H80O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18611 InChI InChI=1S/C40H81O9P/c1-7-8-9-10-11-12-13-19-31(2)20-14-21-32(3)22-15-23-33(4)24-16-25-34(5)26-17-27-35(6)28-18-29-47-50(45,46)49-40-39(44)38(43)37(42)36(30-41)48-40/h31-44H,7-30H2,1-6H3,(H,45,46)/p-1/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40+/m0/s1 C40H80O9P -1 Marvin 26.1 7 2026-09-18 +CPD-18611 InChIKey LXDJRQFFCIMYRI-WRJVRHADSA-M Marvin 26.1 7 2026-09-18 +CPD-18612 SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*] C75H142O5 0 Marvin 26.1 7 2026-09-18 +CPD-18613 SMILE CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(O)CC C31H64O3 0 Marvin 26.1 7 2026-09-18 +CPD-18613 InChI InChI=1S/C31H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(34)5-2/h28-34H,4-27H2,1-3H3 C31H64O3 0 Marvin 26.1 7 2026-09-18 +CPD-18613 InChIKey USCKBWYPQYRTMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18614 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(C)OC C34H70O3 0 Marvin 26.1 7 2026-09-18 +CPD-18614 InChI InChI=1S/C34H70O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-33(35)30-34(36)29-26-25-27-31(2)32(3)37-4/h31-36H,5-30H2,1-4H3 C34H70O3 0 Marvin 26.1 7 2026-09-18 +CPD-18614 InChIKey URNPNEFBHYULJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18617 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1ccc(cc1)C(=O)OC C15H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-18617 InChI InChI=1S/C15H20O7/c1-8-11(16)12(17)13(19-2)15(21-8)22-10-6-4-9(5-7-10)14(18)20-3/h4-8,11-13,15-17H,1-3H3/t8-,11-,12+,13+,15-/m0/s1 C15H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-18617 InChIKey QXNNDPYKYWOVHB-WHTBPNCESA-N Marvin 26.1 7 2026-09-18 +CPD-18619 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](Oc4ccc(cc4)C(=O)OC)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC C30H46O15 0 Marvin 26.1 7 2026-09-18 +CPD-18619 InChI InChI=1S/C30H46O15/c1-13-18(31)22(44-30-26(38-7)24(36-5)21(35-4)15(3)42-30)20(33)28(40-13)45-23-19(32)14(2)41-29(25(23)37-6)43-17-11-9-16(10-12-17)27(34)39-8/h9-15,18-26,28-33H,1-8H3/t13-,14-,15-,18-,19-,20+,21+,22+,23+,24+,25+,26-,28-,29-,30-/m0/s1 C30H46O15 0 Marvin 26.1 7 2026-09-18 +CPD-18619 InChIKey YMXBUWJSZJTWMA-XXBDVHNYSA-N Marvin 26.1 7 2026-09-18 +CPD-1862 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 +CPD-1862 InChI InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 +CPD-1862 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-18 +CPD-18621 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD-18621 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD-18621 InChIKey DMJCKNFAONBFQI-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +CPD-18623 SMILE Oc1ccc(CCCCCCCCCCCCCCCCC([O-])=O)cc1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18623 InChI InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18623 InChIKey KGNHPHVILCBASG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18624 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C33H50N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD-18624 InChI 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InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/p-2/b16-9+/t7-,11+,14+/m1/s1 C14H20N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-18783 InChIKey VIZAVBQHHMQOQF-FCDTZTNESA-L Marvin 26.1 7 2026-09-18 +CPD-18784 SMILE COC1=C(C[C@@](O)(CO)C\C1=N/[C@@H](C)C([O-])=O)NCC([O-])=O C13H18N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD-18784 InChI InChI=1S/C13H20N2O7/c1-7(12(19)20)15-9-4-13(21,6-16)3-8(11(9)22-2)14-5-10(17)18/h7,14,16,21H,3-6H2,1-2H3,(H,17,18)(H,19,20)/p-2/b15-9+/t7-,13-/m0/s1 C13H18N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD-18784 InChIKey UEJOFXGVYHZSGN-ZYQCRQONSA-L Marvin 26.1 7 2026-09-18 +CPD-18785 SMILE OC[C@]1(O)CC(=O)C(O)=C([O-])[C@@H]1O C7H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18785 InChI InChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/p-1/t6-,7+/m0/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18785 InChIKey LPGZCSYNTZEOIL-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 +CPD-18786 SMILE 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InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7-,8+,9-,10+,11+,12-,13+,14-,15-,16-,17+,18+,19+,20-/m0/s1 C20H35NO14 0 Marvin 26.1 7 2026-09-18 +CPD-18790 InChIKey QYKWCMVFBWGYRE-XROCGEGMSA-N Marvin 26.1 7 2026-09-18 +CPD-18791 SMILE OCC1=C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C14H23NO8 0 Marvin 26.1 7 2026-09-18 +CPD-18791 InChI InChI=1S/C14H23NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1-2,7-23H,3-4H2/t7-,8-,9+,10+,11-,12-,13-,14-/m0/s1 C14H23NO8 0 Marvin 26.1 7 2026-09-18 +CPD-18791 InChIKey HTMBAJBCOAIPGE-LNCWTVSLSA-N Marvin 26.1 7 2026-09-18 +CPD-18792 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](N[C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H33NO13 0 Marvin 26.1 7 2026-09-18 +CPD-18792 InChI InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2/t8-,9-,10+,11+,12+,13-,14-,15+,16-,17-,18+,19-,20-/m0/s1 C20H33NO13 0 Marvin 26.1 7 2026-09-18 +CPD-18792 InChIKey BQUDPJQDCONIAM-BODIBILESA-N Marvin 26.1 7 2026-09-18 +CPD-18794 SMILE O[C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C7H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18794 InChI InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1 C7H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-18794 InChIKey MRLBLQJGXWLBBK-VZFHVOOUSA-L Marvin 26.1 7 2026-09-18 +CPD-18795 SMILE OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C7H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-18795 InChI InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1 C7H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-18795 InChIKey PJPGMULJEYSZBS-VZFHVOOUSA-N Marvin 26.1 7 2026-09-18 +CPD-18796 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18796 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18796 InChIKey KXGVEGMKQFWNSR-OFYXWCICSA-M Marvin 26.1 7 2026-09-18 +CPD-18797 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18797 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18797 InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-M Marvin 26.1 7 2026-09-18 +CPD-18798 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18798 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18798 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-M Marvin 26.1 7 2026-09-18 +CPD-18799 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +CPD-18799 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +CPD-18799 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-L Marvin 26.1 7 2026-09-18 +CPD-188 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C55H90O 0 Marvin 26.1 7 2026-09-18 +CPD-188 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H90O 0 Marvin 26.1 7 2026-09-18 +CPD-188 InChIKey TXKJNHBRVLCYFX-RDQGWRCRSA-N Marvin 26.1 7 2026-09-18 +CPD-18800 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +CPD-18800 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 +CPD-18800 InChIKey XSOLDPYUICCHJX-UZUDEGBHSA-L Marvin 26.1 7 2026-09-18 +CPD-18804 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H114N14O41 -4 Marvin 26.1 7 2026-09-18 +CPD-18805 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H58N7O21 -2 Marvin 26.1 7 2026-09-18 +CPD-18806 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N7O20 -2 Marvin 26.1 7 2026-09-18 +CPD-18807 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C129H203N14O47P2 -6 Marvin 26.1 7 2026-09-18 +CPD-18808 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C92H141N7O27P2 -10 Marvin 26.1 7 2026-09-18 +CPD-18808 InChI InChI=1S/C92H151N7O27P2/c1-57(2)29-18-30-58(3)31-19-32-59(4)33-20-34-60(5)35-21-36-61(6)37-22-38-62(7)39-23-40-63(8)41-24-42-64(9)43-25-44-65(10)45-26-46-66(11)47-27-48-67(12)53-54-120-127(116,117)126-128(118,119)125-92-80(97-72(17)103)84(83(77(56-101)123-92)124-91-79(96-71(16)102)82(106)81(105)76(55-100)122-91)121-70(15)86(108)94-68(13)85(107)99-75(90(114)115)51-52-78(104)98-74(50-28-49-73(93)89(112)113)87(109)95-69(14)88(110)111/h29,31,33,35,37,39,41,43,45,47,53,68-70,73-77,79-84,91-92,100-101,105-106H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-56,93H2,1-17H3,(H,94,108)(H,95,109)(H,96,102)(H,97,103)(H,98,104)(H,99,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-10/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-53-/t68-,69+,70+,73+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,91-,92+/m0/s1 C92H141N7O27P2 -10 Marvin 26.1 7 2026-09-18 +CPD-18808 InChIKey ZJUCBLJPWMJPPP-FBTIMHPGSA-D Marvin 26.1 7 2026-09-18 +CPD-18809 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O C36H54N7O20 -2 Marvin 26.1 7 2026-09-18 +CPD-1881 SMILE [O-]S(=O)(=O)ON=C([S-])Cc1c[nH]c2ccccc12 C10H8N2O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-1881 InChI InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/p-2 C10H8N2O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-1881 InChIKey IDPCCZAHFVRMNJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18811 SMILE CC(C)[C@H]1CC=C(C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-18811 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-18811 InChIKey OGLDWXZKYODSOB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-18812 SMILE CC(C)[C@@H]1CC=C(C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-18812 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-18812 InChIKey OGLDWXZKYODSOB-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD-18813 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-18813 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-18813 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-18 +CPD-18815 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC(=O)[C@@H]([NH3+])CCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C44H88N2O11P 1 Marvin 26.1 7 2026-09-18 +CPD-18815 InChI InChI=1S/C44H87N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(48)53-37-40(57-43(49)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-56-58(51,52)55-36-39(47)35-54-44(50)41(46)31-29-30-34-45/h39-41,47H,3-38,45-46H2,1-2H3,(H,51,52)/p+1/t39-,40+,41-/m0/s1 C44H88N2O11P 1 Marvin 26.1 7 2026-09-18 +CPD-18815 InChIKey IKYFVWXVCARWQS-HMVVSKLPSA-O Marvin 26.1 7 2026-09-18 +CPD-18816 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H78O10 0 Marvin 26.1 7 2026-09-18 +CPD-18816 InChI InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38-,39+,40-,41+/m1/s1 C41H78O10 0 Marvin 26.1 7 2026-09-18 +CPD-18816 InChIKey DFUALJIUMYYHRG-JUDHQOGESA-N Marvin 26.1 7 2026-09-18 +CPD-18817 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C47H88O15 0 Marvin 26.1 7 2026-09-18 +CPD-18817 InChI InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(50)57-33-35(59-39(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-47-45(43(55)41(53)37(32-49)61-47)62-46-44(56)42(54)40(52)36(31-48)60-46/h35-37,40-49,52-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46-,47+/m1/s1 C47H88O15 0 Marvin 26.1 7 2026-09-18 +CPD-18817 InChIKey OYTDNTCWNTUTNP-RYJALDHCSA-N Marvin 26.1 7 2026-09-18 +CPD-18819 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18819 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18819 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-I Marvin 26.1 7 2026-09-18 +CPD-18820 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18820 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18820 InChIKey WTSQHJYZDLRRNB-WZRVWTAJSA-I Marvin 26.1 7 2026-09-18 +CPD-18821 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18821 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18821 InChIKey IQGCDPWHEHJEGO-ABDXREKHSA-I Marvin 26.1 7 2026-09-18 +CPD-18823 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18823 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18823 InChIKey URZYEVFFDFMJGU-BEVXJUHISA-I Marvin 26.1 7 2026-09-18 +CPD-18825 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18825 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18825 InChIKey KNVADAPHVNKTEP-CIGXQKLNSA-M Marvin 26.1 7 2026-09-18 +CPD-18826 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18826 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18826 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-18 +CPD-18830 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18830 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18830 InChIKey KNVADAPHVNKTEP-AQHAYLOVSA-M Marvin 26.1 7 2026-09-18 +CPD-18831 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18831 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18831 InChIKey DDGZATCAACOBPH-NAUAOZFASA-I Marvin 26.1 7 2026-09-18 +CPD-18832 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18832 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-18832 InChIKey WTSQHJYZDLRRNB-ALVMJZEASA-I Marvin 26.1 7 2026-09-18 +CPD-18833 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-18833 InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-18833 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18834 SMILE CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C16H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-18834 InChI InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 C16H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-18834 InChIKey HTVITOHKHWFJKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18835 SMILE Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F C15H10F6O2 0 Marvin 26.1 7 2026-09-18 +CPD-18835 InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H C15H10F6O2 0 Marvin 26.1 7 2026-09-18 +CPD-18835 InChIKey ZFVMWEVVKGLCIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18836 SMILE CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-18 +CPD-18836 InChI InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 +CPD-18836 InChIKey ODPHPWGPPAECAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18837 SMILE C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-18837 InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C15H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-18837 InChIKey PMNXCGMIMVLCRP-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 +CPD-18840 SMILE CCC1:C(C):C2:C:C3:C(C(C)=O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)C(C(=O)OC)C2=O):[N]:17)[N]:4:3 C35H35MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18841 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C33H31MgN4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18842 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C34H33MgN4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18843 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CCC):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C35H35MgN4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18844 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC(C)C):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C36H37MgN4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-18845 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C36H39MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18846 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C35H39MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18848 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C:C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C34H37MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18849 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C33H35MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18850 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C48H60MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18851 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C:C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C49H62MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18852 SMILE CCCC1:C(C):C2:C:C3:C(C(C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C50H64MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18853 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C51H64MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18854 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O)\C=C\1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-18854 InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-18854 InChIKey YAPXSYXFLHDPCK-ZNHPEVNCSA-N Marvin 26.1 7 2026-09-18 +CPD-18855 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC[C@@](C)(O)\C=C\1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-18855 InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-18855 InChIKey YAPXSYXFLHDPCK-NANKYBSHSA-N Marvin 26.1 7 2026-09-18 +CPD-18856 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@@](C)(O)\C=C\1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-18856 InChI InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-18856 InChIKey RIVKDDXPCFBMOV-PZSVDHCGSA-N Marvin 26.1 7 2026-09-18 +CPD-18857 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-18857 InChI InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-18857 InChIKey RIVKDDXPCFBMOV-PTDQARIVSA-N Marvin 26.1 7 2026-09-18 +CPD-18858 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H37MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18859 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C49H62MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18860 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C35H39MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18861 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H41MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18862 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18863 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C50H64MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18864 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C51H66MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18865 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C52H66MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18866 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18867 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18869 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(C)(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C53H68MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18870 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C=O):C(CC):C:8:C:C:1:[N]:37)CC2=O C50H62MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18871 SMILE CCC1:C(C=O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C49H60MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18872 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C52H64MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18873 SMILE CCCC1:C(C=O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C51H64MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18874 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(CO):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H39MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18875 SMILE CCC1:C(CO):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H37MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18876 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18877 SMILE CCCC1:C(CO):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H41MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18878 SMILE C\C(CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)=C/CO C20H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-18878 InChI InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16?,17-,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-18878 InChIKey LEOHDQKUMQKLMP-YHOUDPESSA-N Marvin 26.1 7 2026-09-18 +CPD-18879 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C=O):C(CC):C:8:C:C:1:[N]:37)CC2=O C35H37MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18880 SMILE CCC1:C(C=O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H35MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18881 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H39MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18882 SMILE CCCC1:C(C=O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H39MgN4O5 -1 Marvin 26.1 7 2026-09-18 +CPD-18883 SMILE CC(=O)c1cccnc1 C7H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-18883 InChI InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 C7H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-18883 InChIKey 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C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H69MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18890 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H67MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-18892 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H74MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-18893 SMILE CC(C)CCC[C@@H](C)CCC\C(C)=C\CC\C(C)=C\CO C20H38O 0 Marvin 26.1 7 2026-09-18 +CPD-18893 InChI InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h13,15,17-18,21H,6-12,14,16H2,1-5H3/b19-13+,20-15+/t18-/m1/s1 C20H38O 0 Marvin 26.1 7 2026-09-18 +CPD-18893 InChIKey KSVSPBBYPAVMBR-DXPCXQIRSA-N Marvin 26.1 7 2026-09-18 +CPD-18894 SMILE C=C[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H74MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-18895 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-18896 SMILE CCC1:C(C):C2:C:C3:C(C=O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C(C(=O)OC)C2=O):[N]:17)[N]:4:3 C54H72MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-18897 SMILE C=CC1:C(C=O):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-18898 SMILE C=CC1:C(C=O):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-18899 SMILE *OC(=O)CC[C@@H]1C2:C3:C4:C(:C(C):C5:C:C6:C(CC):C(C):C7:C:C8:C(C=C):C(C):C9:C:C(:[N]:2->[Mg](<-[N]:7:6)([N]:9:8)[N]:5:4)[C@H]1C)C(=O)C3C(=O)OC C35H35MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-189 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OC2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16P -2 Marvin 26.1 7 2026-09-18 +CPD-18900 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18901 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-18901 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-18901 InChIKey MRVYFOANPDTYBY-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 +CPD-18902 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-18902 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-18902 InChIKey MMWCIQZXVOZEGG-LKPKBOIGSA-H Marvin 26.1 7 2026-09-18 +CPD-18903 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18903 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+ C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18903 InChIKey PELZSPZCXGTUMR-QWBQGLJISA-J Marvin 26.1 7 2026-09-18 +CPD-18905 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C55H72MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-18906 SMILE NC(C[C@H]([NH2+][*])C([*])=O)O[Mo]1([O-])(=O)(SC[C@H](N[*])C([*])=O)SC2=C(S1)C1=NC3=C(N[C@@H]1O[C@@H]2COP([O-])([O-])=O)N=C(N)NC3=O C17H20MoN8O11PS3 -2 Marvin 26.1 7 2026-09-18 +CPD-18908 SMILE Cc1ccc(C(=O)C[C@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-18908 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-18913 InChI InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-18913 InChIKey UQBIAGWOJDEOMN-WHFFQBEVSA-N Marvin 26.1 7 2026-09-18 +CPD-18914 SMILE [O-]C(=O)CNCC[NH+](CC([O-])=O)CC([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18914 InChI InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-18914 InChIKey OUDSFQBUEBFSPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18915 SMILE [O-]C(=O)CNCC[NH2+]CC([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18915 InChI InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-18915 InChIKey IFQUWYZCAGRUJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-18916 SMILE [O-]C(=O)CN(CC[NH+](CC([O-])=O)CC([O-])=O)CC[NH+](CC([O-])=O)CC([O-])=O C14H20N3O10 -3 Marvin 26.1 7 2026-09-18 +CPD-18916 InChI InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3 C14H20N3O10 -3 Marvin 26.1 7 2026-09-18 +CPD-18916 InChIKey QPCDCPDFJACHGM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-18918 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-18918 InChI InChI=1S/C34H58N2O24/c1-9-12(43)4-13(44)31(52-9)60-29-24(49)20(45)14(5-37)56-34(29)58-27-19(36-11(3)42)32(54-16(7-39)22(27)47)59-28-23(48)17(8-40)55-33(25(28)50)57-26-18(35-10(2)41)30(51)53-15(6-38)21(26)46/h9,12-34,37-40,43-51H,4-8H2,1-3H3,(H,35,41)(H,36,42)/p-2/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-18918 InChIKey NXVBEBMQKUAPPU-XCMWOKOZSA-L Marvin 26.1 7 2026-09-18 +CPD-18919 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18919 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-76(98)79(73(95)67(50-89)107-83)110-80-68(84-62(13)90)77(71(93)65(48-87)104-80)108-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72+,73+,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-18919 InChIKey SCFVSUDUNSGQKA-XMNZDZCHSA-J Marvin 26.1 7 2026-09-18 +CPD-18920 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18920 InChI InChI=1S/C75H125NO20P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-89-97(85,86)96-98(87,88)95-74-67(76-62(14)79)71(69(83)66(49-78)91-74)93-75-72(70(84)68(82)65(48-77)92-75)94-73-64(81)47-63(80)61(13)90-73/h25,27,29,31,33,35,37,39,41,43,45,61,63-75,77-78,80-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,76,79)(H,85,86)(H,87,88)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63-,64-,65+,66+,67+,68-,69+,70-,71+,72+,73-,74+,75-/m0/s1 C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 +CPD-18920 InChIKey QHVXMEIKVUFKBR-YMIPJOMJSA-K Marvin 26.1 7 2026-09-18 +CPD-18923 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-18923 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-18923 InChIKey LUWKGSHFDJJDAJ-LOVVWNRFSA-N Marvin 26.1 7 2026-09-18 +CPD-18924 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-18924 InChI InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-18924 InChIKey JVRABWKGNATXPC-HQRJMKCBSA-N Marvin 26.1 7 2026-09-18 +CPD-18925 SMILE C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-18925 InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-18925 InChIKey WTOYNNBCKUYIKC-JMSVASOKSA-N Marvin 26.1 7 2026-09-18 +CPD-18926 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-18926 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-18926 InChIKey RZRPTBIGEANTGU-IRIMSJTPSA-N Marvin 26.1 7 2026-09-18 +CPD-18928 SMILE CC1=C(CCC([O-])=O)C(=O)N=C1[O-] C8H7NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-18928 InChI InChI=1S/C8H9NO4/c1-4-5(2-3-6(10)11)8(13)9-7(4)12/h2-3H2,1H3,(H,10,11)(H,9,12,13)/p-2 C8H7NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-18928 InChIKey ZAFOEDODWZIXMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-18929 SMILE CC1=C(CCC([O-])=O)C([O-])=N\C1=C/c1[nH]c(\C=C2/N=C([O-])C(C=C)=C2C)c(C=C)c1C C24H22N3O4 -3 Marvin 26.1 7 2026-09-18 +CPD-18929 InChI InChI=1S/C24H25N3O4/c1-6-15-12(3)18(10-19-14(5)17(24(31)27-19)8-9-22(28)29)25-21(15)11-20-13(4)16(7-2)23(30)26-20/h6-7,10-11,25H,1-2,8-9H2,3-5H3,(H,26,30)(H,27,31)(H,28,29)/p-3/b19-10-,20-11- C24H22N3O4 -3 Marvin 26.1 7 2026-09-18 +CPD-18929 InChIKey UGHFLNCLMPTZEQ-PZRYXVKFSA-K Marvin 26.1 7 2026-09-18 +CPD-18931 SMILE CCOC(=O)[C@H](O)CC(C)C C8H16O3 0 Marvin 26.1 7 2026-09-18 +CPD-18931 InChI InChI=1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 +CPD-18931 InChIKey QRHOWVDPHIXNEN-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +CPD-18932 SMILE [O-]C(=O)C\C(=C\P([O-])=O)C([O-])=O C5H4O6P -3 Marvin 26.1 7 2026-09-18 +CPD-18932 InChI InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2- C5H4O6P -3 Marvin 26.1 7 2026-09-18 +CPD-18932 InChIKey UMYBWZRTMKDYRF-IHWYPQMZSA-K Marvin 26.1 7 2026-09-18 +CPD-18933 SMILE C[C@@H](C1OC(=N)NC1=O)c1c[nH]c2ccccc12 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-18933 InChI InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11?/m1/s1 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-18933 InChIKey JMQXZRUQJGJVSC-DKSCNQEISA-N Marvin 26.1 7 2026-09-18 +CPD-18934 SMILE C[C@@H]([C@H](O)C([O-])=O)c1c[nH]c2ccccc12 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18934 InChI InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-18934 InChIKey NUFXPJOTSOMKFZ-HQJQHLMTSA-M Marvin 26.1 7 2026-09-18 +CPD-18935 SMILE NC(=[NH2+])N\C=C\C[C@H]([NH3+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-18935 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h1,3-4H,2,7H2,(H,11,12)(H4,8,9,10)/p+1/b3-1+/t4-/m0/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-18935 InChIKey FVSQXMGZDMFDEJ-REJIZHKJSA-O Marvin 26.1 7 2026-09-18 +CPD-18937 SMILE C[C@@H]([C@H](O)C([O-])=NC(=[NH2+])N\C=C\C[C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C18H23N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-18937 InChI InChI=1S/C18H23N5O4/c1-10(12-9-22-14-7-3-2-5-11(12)14)15(24)16(25)23-18(20)21-8-4-6-13(19)17(26)27/h2-5,7-10,13,15,22,24H,6,19H2,1H3,(H,26,27)(H3,20,21,23,25)/b8-4+/t10-,13+,15+/m1/s1 C18H23N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-18937 InChIKey XIEXSAVJORFUFN-UMVKEKTISA-N Marvin 26.1 7 2026-09-18 +CPD-18938 SMILE [NH3+][C@@H](CCC=[NH2+])C([O-])=O C5H11N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-18938 InChI InChI=1S/C5H10N2O2/c6-3-1-2-4(7)5(8)9/h3-4,6H,1-2,7H2,(H,8,9)/p+1/t4-/m0/s1 C5H11N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-18938 InChIKey DIKLYCVDFLTLOP-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +CPD-18940 SMILE C[C@@H](C1O\C(NC1=O)=N/C=C/C[C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C18H20N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18940 InChI InChI=1S/C18H20N4O4/c1-10(12-9-21-14-7-3-2-5-11(12)14)15-16(23)22-18(26-15)20-8-4-6-13(19)17(24)25/h2-5,7-10,13,15,21H,6,19H2,1H3,(H,24,25)(H,20,22,23)/b8-4+/t10-,13+,15?/m1/s1 C18H20N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-18940 InChIKey GGLQZFFIKIHKDX-TWDAYZHJSA-N Marvin 26.1 7 2026-09-18 +CPD-18941 SMILE CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18941 InChI InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18941 InChIKey HKPHPIREJKHECO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18942 SMILE Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-18942 InChI InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-18942 InChIKey NLZUEZXRPGMBCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18943 SMILE CCc1cccc(CC)c1N(C)C(=O)CCl C13H18ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-18943 InChI InChI=1S/C13H18ClNO/c1-4-10-7-6-8-11(5-2)13(10)15(3)12(16)9-14/h6-8H,4-5,9H2,1-3H3 C13H18ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-18943 InChIKey COXKRNKDNQYHRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18945 SMILE CCc1cccc(CC)c1[NH+]=C([O-])CCl C12H16ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-18945 InChI InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) C12H16ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-18945 InChIKey LBJVHMAYBNQJBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18946 SMILE CCc1cccc(CC)c1N C10H15N 0 Marvin 26.1 7 2026-09-18 +CPD-18946 InChI InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C10H15N 0 Marvin 26.1 7 2026-09-18 +CPD-18946 InChIKey FOYHNROGBXVLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18948 SMILE CCc1cccc(CC)c1N(COC)C(=O)CCl C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18948 InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18948 InChIKey XCSGPAVHZFQHGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18949 SMILE CCc1cccc(C)c1N(C(C)COC)C(=O)CCl C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18949 InChI InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18949 InChIKey WVQBLGZPHOPPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18950 SMILE CCOCN(C(=O)CCl)c1c(C)cccc1CC C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18950 InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18950 InChIKey VTNQPKFIQCLBDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18951 SMILE CCCOCCN(C(=O)CCl)c1c(C)cccc1CC C16H24ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18951 InChI InChI=1S/C16H24ClNO2/c1-4-10-20-11-9-18(15(19)12-17)16-13(3)7-6-8-14(16)5-2/h6-8H,4-5,9-12H2,1-3H3 C16H24ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-18951 InChIKey GMDBXHNSCSJZLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +CPD-18955 InChIKey ZROZUVJQGAITPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18956 SMILE CCCCOC=O C5H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18956 InChI InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-18956 InChIKey NMJJFJNHVMGPGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18957 SMILE CCCOC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18957 InChI InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-18957 InChIKey KFNNIILCVOLYIR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18958 SMILE CCOC=O C3H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-18958 InChI InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-18958 InChIKey WBJINCZRORDGAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18959 SMILE COC=O C2H4O2 0 Marvin 26.1 7 2026-09-18 +CPD-18959 InChI InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 C2H4O2 0 Marvin 26.1 7 2026-09-18 +CPD-18959 InChIKey TZIHFWKZFHZASV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18960 SMILE CCc1cccc(C)c1[NH+]=C([O-])CCl C11H14ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-18960 InChI InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14) C11H14ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-18960 InChIKey SMINYPCTNJDYGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-18961 SMILE COc1cc(\C=C\CO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-18961 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-18961 InChIKey KUSXBOZNRPQEON-LNFBDUAVSA-N Marvin 26.1 7 2026-09-18 +CPD-18962 SMILE COc1cc(\C=C\C=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-18962 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-18962 InChIKey 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InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-18 +CPD-18965 InChIKey JTHPLBUVRLOJBB-KCILRPRFSA-L Marvin 26.1 7 2026-09-18 +CPD-18966 SMILE COc1cc(\C=C\CO)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-18966 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+ C20H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-18966 InChIKey KUSXBOZNRPQEON-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +CPD-18967 SMILE COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-18967 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-18967 InChIKey GWCSSLSMGCFIFR-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19074 InChIKey WVXOMPRLWLXFAP-KQOPCUSDSA-M Marvin 26.1 7 2026-09-18 +CPD-19075 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-19075 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-19075 InChIKey JUGXQEJPWDYOJV-YSQMORBQSA-N Marvin 26.1 7 2026-09-18 +CPD-19076 SMILE CCCCCCCCCCCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19076 InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t24-,25-,28-,29-,30+,34-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19076 InChIKey KJEFZXSIQKASDI-MOTPQXBDSA-I Marvin 26.1 7 2026-09-18 +CPD-19077 SMILE CCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19077 InChI 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InChI=1S/C21H36O13/c1-9(2)5-13(25)31-16-12(7-23)30-20(17(15(16)27)32-19(29)10(3)4)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 C21H36O13 0 Marvin 26.1 7 2026-09-18 +CPD-19121 InChIKey SABRDYAPMPTIAT-FXCDUNLXSA-N Marvin 26.1 7 2026-09-18 +CPD-19122 SMILE CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)CC)[C@H]1O C34H60O14 0 Marvin 26.1 7 2026-09-18 +CPD-19122 InChI InChI=1S/C34H60O14/c1-6-8-9-10-11-12-13-14-15-16-25(38)45-31-27(40)23(18-35)47-34(31,20-37)48-33-28(41)30(46-32(42)22(5)7-2)29(24(19-36)43-33)44-26(39)17-21(3)4/h21-24,27-31,33,35-37,40-41H,6-20H2,1-5H3/t22?,23-,24-,27-,28-,29-,30-,31+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-18 +CPD-19122 InChIKey GLHMEFATBWIJIR-YUOBEJEYSA-N Marvin 26.1 7 2026-09-18 +CPD-19123 SMILE CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)CC)[C@H]1OC(C)=O C36H62O15 0 Marvin 26.1 7 2026-09-18 +CPD-19123 InChI InChI=1S/C36H62O15/c1-7-9-10-11-12-13-14-15-16-17-27(41)48-33-29(43)25(19-37)50-36(33,21-39)51-35-32(45-24(6)40)31(49-34(44)23(5)8-2)30(26(20-38)46-35)47-28(42)18-22(3)4/h22-23,25-26,29-33,35,37-39,43H,7-21H2,1-6H3/t23?,25-,26-,29-,30-,31+,32-,33+,35-,36+/m1/s1 C36H62O15 0 Marvin 26.1 7 2026-09-18 +CPD-19123 InChIKey IOLOYIOKSKTZEJ-JBZCSEOXSA-N Marvin 26.1 7 2026-09-18 +CPD-19124 SMILE CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C C32H54O15 0 Marvin 26.1 7 2026-09-18 +CPD-19124 InChI InChI=1S/C32H54O15/c1-9-19(8)30(40)45-28-26(39)31(42-20(13-33)27(28)43-23(36)11-17(4)5)47-32(15-34)29(44-24(37)12-18(6)7)25(38)21(46-32)14-41-22(35)10-16(2)3/h16-21,25-29,31,33-34,38-39H,9-15H2,1-8H3/t19?,20-,21-,25-,26-,27-,28-,29+,31-,32+/m1/s1 C32H54O15 0 Marvin 26.1 7 2026-09-18 +CPD-19124 InChIKey ARDBGAXJBHFKTL-QXNFOFCISA-N Marvin 26.1 7 2026-09-18 +CPD-19125 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +CPD-19125 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m1/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +CPD-19125 InChIKey UQDJGEHQDNVPGU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-19126 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +CPD-19126 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +CPD-19126 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-19128 SMILE [Fe+3].CC1=CC(=O)N(O)CCCC([NH3+])C(=O)OCCC(C)=CC(=O)N(O)CCCC([NH3+])C(=O)OCC\C(C)=C/C(=O)N(O)CCCC(N)C(=O)OCC1 C33H56FeN6O12 5 Marvin 26.1 7 2026-09-18 +CPD-19128 InChI InChI=1S/C33H54N6O12.Fe/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22;/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3;/q;+3/p+2/b22-19-,23-21-,24-20-; C33H56FeN6O12 5 Marvin 26.1 7 2026-09-18 +CPD-19128 InChIKey RPYRPYOFJKIBBH-BBXZRSJSSA-P Marvin 26.1 7 2026-09-18 +CPD-19129 SMILE C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)-c1ccc(cc1)C1(O)C[N+](C)(C)CCO1 C24H34N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-19129 InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2 C24H34N2O4 2 Marvin 26.1 7 2026-09-18 +CPD-19129 InChIKey JIWUESGGKYLPPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-1913 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-1913 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-1913 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 +CPD-19130 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@H]1OC(=O)CC(C)C C31H54O14 0 Marvin 26.1 7 2026-09-18 +CPD-19130 InChI InChI=1S/C31H54O14/c1-5-6-7-8-9-10-11-12-13-14-23(36)42-28-26(39)30(41-22(17-33)27(28)43-24(37)15-19(2)3)45-31(18-34)29(40-20(4)35)25(38)21(16-32)44-31/h19,21-22,25-30,32-34,38-39H,5-18H2,1-4H3/t21-,22-,25-,26-,27-,28-,29+,30-,31+/m1/s1 C31H54O14 0 Marvin 26.1 7 2026-09-18 +CPD-19130 InChIKey ZAOQZIXHXYWKEC-WQWWKYESSA-N Marvin 26.1 7 2026-09-18 +CPD-19131 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C C33H58O14 0 Marvin 26.1 7 2026-09-18 +CPD-19131 InChI InChI=1S/C33H58O14/c1-6-7-8-9-10-11-12-13-14-15-24(37)43-29-27(40)32(42-23(18-35)28(29)44-25(38)16-20(2)3)47-33(19-36)30(45-31(41)21(4)5)26(39)22(17-34)46-33/h20-23,26-30,32,34-36,39-40H,6-19H2,1-5H3/t22-,23-,26-,27-,28-,29-,30+,32-,33+/m1/s1 C33H58O14 0 Marvin 26.1 7 2026-09-18 +CPD-19131 InChIKey BBEFLKRIFVIFJA-JLHPCIOUSA-N Marvin 26.1 7 2026-09-18 +CPD-19132 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)CC)O[C@H](CO)[C@H]1OC(=O)CC(C)C C34H60O14 0 Marvin 26.1 7 2026-09-18 +CPD-19132 InChI InChI=1S/C34H60O14/c1-6-8-9-10-11-12-13-14-15-16-25(38)44-30-28(41)33(43-24(19-36)29(30)45-26(39)17-21(3)4)48-34(20-37)31(27(40)23(18-35)47-34)46-32(42)22(5)7-2/h21-24,27-31,33,35-37,40-41H,6-20H2,1-5H3/t22?,23-,24-,27-,28-,29-,30-,31+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-18 +CPD-19132 InChIKey DSXMYNCNZGDREU-YUOBEJEYSA-N Marvin 26.1 7 2026-09-18 +CPD-19133 SMILE OCC(=O)[C@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19133 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19133 InChIKey WUVPHPUDYOVMOE-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +CPD-19134 SMILE OCC(=O)[C@@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19134 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19134 InChIKey WUVPHPUDYOVMOE-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-19135 SMILE OC[C@@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19135 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19135 InChIKey TZCZUVPSFJZERP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +CPD-19136 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19136 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19136 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +CPD-19138 SMILE OC[C@@H](O)[C@@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19138 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19138 InChIKey QRDCEYBRRFPBMZ-DMTCNVIQSA-L Marvin 26.1 7 2026-09-18 +CPD-19144 SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19144 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19144 InChIKey MJWMOLDKMBISOB-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 +CPD-19147 SMILE CCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19147 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,22-24,28-30,34,45-46H,4-8,11-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19147 InChIKey JPIHVKICKVPFFY-TWAFKMGKSA-I Marvin 26.1 7 2026-09-18 +CPD-19148 SMILE CCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19148 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,20-22,26-28,32,43-44H,4-8,11-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19148 InChIKey RCVJZGBRLGUTKT-CGGPSVLLSA-I Marvin 26.1 7 2026-09-18 +CPD-19150 SMILE CCCCCC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19150 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19150 InChIKey ZSJRXHRCABOSNC-SHJPOGNXSA-I Marvin 26.1 7 2026-09-18 +CPD-19151 SMILE CCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19151 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9-/t21-,22+,26+,27+,28-,32+/m0/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19151 InChIKey AYORDFMYYBNSBO-QCCSJADRSA-I Marvin 26.1 7 2026-09-18 +CPD-19153 SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19153 InChI InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19153 InChIKey VKLHSLOWDWGVGP-CGGPSVLLSA-I Marvin 26.1 7 2026-09-18 +CPD-19154 SMILE CCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19154 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-24,28-30,34,43,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19154 InChIKey WGCARZJTIJIWSL-JCJYIPITSA-I Marvin 26.1 7 2026-09-18 +CPD-19155 SMILE CCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19155 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-26,30-32,36,45,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b10-9-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19155 InChIKey ZIRSQPAPHGZDIL-VSCXGISKSA-I Marvin 26.1 7 2026-09-18 +CPD-19157 SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19157 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-22,24,28-30,34,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19157 InChIKey BEPLLRGJVXAEJI-TWAFKMGKSA-I Marvin 26.1 7 2026-09-18 +CPD-19158 SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19158 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-24,26,30-32,36,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19158 InChIKey JDNARGYWMLYADA-MDMKAECGSA-I Marvin 26.1 7 2026-09-18 +CPD-19159 SMILE CCCCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19159 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19159 InChIKey SCDXBWNPJAGEEK-KBOAXVDLSA-I Marvin 26.1 7 2026-09-18 +CPD-19160 SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19160 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19160 InChIKey OUROWZUTGFHRJE-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 +CPD-19161 SMILE CCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19161 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,14-15,22-24,28-30,34,45-46H,4-8,11-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19161 InChIKey MWKSUVQQMPJTPP-DTPVMWFYSA-I Marvin 26.1 7 2026-09-18 +CPD-19162 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19162 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19162 InChIKey BEQWCBBSKHMRCA-HENMZMGOSA-I Marvin 26.1 7 2026-09-18 +CPD-19163 SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19163 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19163 InChIKey OPMPWWFMNYWBGF-PKYBCSRXSA-I Marvin 26.1 7 2026-09-18 +CPD-19167 SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19167 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19167 InChIKey BUCIFQOXNYHEOO-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 +CPD-19168 SMILE CCCCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19168 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19168 InChIKey KZLHPKRIEDLQGG-SQUPIXLDSA-I Marvin 26.1 7 2026-09-18 +CPD-19169 SMILE CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19169 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19169 InChIKey AVEYYKDEKGJVBU-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 +CPD-19170 SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19170 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19170 InChIKey YQARRKBGBKPBCX-DVZFGLDUSA-I Marvin 26.1 7 2026-09-18 +CPD-19171 SMILE CCCCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19171 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19171 InChIKey LHAYYTCFPMUQNR-DFXYPYGHSA-I Marvin 26.1 7 2026-09-18 +CPD-19172 SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19172 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19172 InChIKey REOYMONHGHULEY-PPSVNWDXSA-I Marvin 26.1 7 2026-09-18 +CPD-19175 SMILE C\C(=C/CO)\C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-19175 InChI InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h7-8,10,16-17,21-22H,6,9,11-14H2,1-5H3/b8-7+,15-10+/t16-,17+,19-,20+/m0/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-19175 InChIKey AFWRJOYNLMVZQO-GMFATLNBSA-N Marvin 26.1 7 2026-09-18 +CPD-19177 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP([O-])([O-])=O)N1C(=O)CC([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 +CPD-19177 InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/p-3/t3-,6-,7+,8+/m0/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 +CPD-19177 InChIKey AODYJUNLDJOADV-YHSFNTFWSA-K Marvin 26.1 7 2026-09-18 +CPD-19178 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP([O-])([O-])=O)N1C(O)=CC([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 +CPD-19178 InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/p-3/t3-,6-,7+,8+/m0/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 +CPD-19178 InChIKey UDOBICLZEKUKCV-YHSFNTFWSA-K Marvin 26.1 7 2026-09-18 +CPD-19179 SMILE O[C@H]1[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@]1(O)[C@H]1NC3=C(NC(=[NH2+])N=C3O)N21 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-18 +CPD-19179 InChI InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t2-,4+,7-,8+,10+/m1/s1 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-18 +CPD-19179 InChIKey HRBCPXBJAWPPIC-FLISOKMQSA-K Marvin 26.1 7 2026-09-18 +CPD-19180 SMILE CNc1nc[nH]c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 +CPD-19180 InChI InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-18 +CPD-19180 InChIKey CKOMXBHMKXXTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19181 SMILE COP(=O)(O[*])O[*] CH3O4P 0 Marvin 26.1 7 2026-09-18 +CPD-19182 SMILE COP(=O)(O[*])O[*] CH3O4P 0 Marvin 26.1 7 2026-09-18 +CPD-19185 SMILE [O-]P(=O)(O[*])O[*] O4P -1 Marvin 26.1 7 2026-09-18 +CPD-19186 SMILE COC1=NC(=O)N(C=C1C)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H14N2O11P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19187 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19187 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19187 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19188 SMILE [*]OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O[*] C20H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-19189 SMILE COC(=O)c1ccc(cc1)C(=O)OC C10H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-19189 InChI InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-19189 InChIKey WOZVHXUHUFLZGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19191 SMILE O[C@@H]1CO[C@H](Oc2ccc(O)c(c2)C([O-])=O)[C@H](O)[C@H]1O C12H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19191 InChI InChI=1S/C12H14O8/c13-7-2-1-5(3-6(7)11(17)18)20-12-10(16)9(15)8(14)4-19-12/h1-3,8-10,12-16H,4H2,(H,17,18)/p-1/t8-,9+,10-,12-/m1/s1 C12H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19191 InChIKey OGFQCMFLQIYVSQ-DTHBNOIPSA-M Marvin 26.1 7 2026-09-18 +CPD-19192 SMILE Nc1ccc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-19192 InChI InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-19192 InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19193 SMILE CCCCCCCC[NH3+] C8H20N 1 Marvin 26.1 7 2026-09-18 +CPD-19193 InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C8H20N 1 Marvin 26.1 7 2026-09-18 +CPD-19193 InChIKey IOQPZZOEVPZRBK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19194 SMILE COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H40O16 0 Marvin 26.1 7 2026-09-18 +CPD-19194 InChI InChI=1S/C27H40O16/c1-3-4-11-5-6-13(14(7-11)37-2)40-27-24(43-26-23(36)20(33)18(31)15(8-28)41-26)21(34)19(32)16(42-27)10-39-25-22(35)17(30)12(29)9-38-25/h3,5-7,12,15-36H,1,4,8-10H2,2H3/t12-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-/m1/s1 C27H40O16 0 Marvin 26.1 7 2026-09-18 +CPD-19194 InChIKey XYGWCKIPKQTOCL-UYLZDWGHSA-N Marvin 26.1 7 2026-09-18 +CPD-19195 SMILE COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-19195 InChI InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 C16H22O7 0 Marvin 26.1 7 2026-09-18 +CPD-19195 InChIKey VADSVXSGIFBZLI-IBEHDNSVSA-N Marvin 26.1 7 2026-09-18 +CPD-19196 SMILE COc1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H36O16 0 Marvin 26.1 7 2026-09-18 +CPD-19196 InChI InChI=1S/C24H36O16/c1-34-10-4-2-3-5-11(10)37-24-21(40-23-20(33)17(30)15(28)12(6-25)38-23)18(31)16(29)13(39-24)8-36-22-19(32)14(27)9(26)7-35-22/h2-5,9,12-33H,6-8H2,1H3/t9-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24-/m1/s1 C24H36O16 0 Marvin 26.1 7 2026-09-18 +CPD-19196 InChIKey JHUWCOQIKDJHGC-XTKNNOLBSA-N Marvin 26.1 7 2026-09-18 +CPD-19197 SMILE COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H36O17 0 Marvin 26.1 7 2026-09-18 +CPD-19197 InChI InChI=1S/C25H36O17/c1-36-22(35)9-4-2-3-5-11(9)39-25-21(42-24-20(34)17(31)15(29)12(6-26)40-24)18(32)16(30)13(41-25)8-38-23-19(33)14(28)10(27)7-37-23/h2-5,10,12-21,23-34H,6-8H2,1H3/t10-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,23+,24+,25-/m1/s1 C25H36O17 0 Marvin 26.1 7 2026-09-18 +CPD-19197 InChIKey LXPWRTKQCKTQNJ-HJMUTKFXSA-N Marvin 26.1 7 2026-09-18 +CPD-19198 SMILE [NH3+][C@@H](CSO)C([O-])=O C3H7NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-19198 InChI InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-19198 InChIKey FXIRVRPOOYSARH-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CPD-19199 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-19199 InChI InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-19199 InChIKey FYGDTMLNYKFZSV-ANKSBSNASA-N Marvin 26.1 7 2026-09-18 +CPD-19202 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])c1ccc(O)cc1)C([O-])=N[C@@H](C([O-])=N[C@@H](CO)C([O-])=N[C@H](C([O-])=O)c1ccc(O)cc1)c1ccc(O)cc1 C33H37N8O10 -3 Marvin 26.1 7 2026-09-18 +CPD-19202 InChI InChI=1S/C33H40N8O10/c34-25(17-3-9-20(43)10-4-17)30(48)38-23(2-1-15-37-33(35)36)28(46)40-26(18-5-11-21(44)12-6-18)31(49)39-24(16-42)29(47)41-27(32(50)51)19-7-13-22(45)14-8-19/h3-14,23-27,42-45H,1-2,15-16,34H2,(H,38,48)(H,39,49)(H,40,46)(H,41,47)(H,50,51)(H4,35,36,37)/p-3/t23-,24-,25-,26+,27-/m0/s1 C33H37N8O10 -3 Marvin 26.1 7 2026-09-18 +CPD-19202 InChIKey ZHBGOAMEFNAJGS-JUCVYKANSA-K Marvin 26.1 7 2026-09-18 +CPD-19203 SMILE [NH3+][C@@H](C([O-])=N[C@@H](CO)C([O-])=N[C@H](C([O-])=O)c1ccc(O)cc1)c1ccc(O)cc1 C19H19N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19203 InChI InChI=1S/C19H21N3O7/c20-15(10-1-5-12(24)6-2-10)18(27)21-14(9-23)17(26)22-16(19(28)29)11-3-7-13(25)8-4-11/h1-8,14-16,23-25H,9,20H2,(H,21,27)(H,22,26)(H,28,29)/p-2/t14-,15+,16-/m0/s1 C19H19N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19203 InChIKey ZYPJZNYMRGJBEP-XHSDSOJGSA-L Marvin 26.1 7 2026-09-18 +CPD-19205 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])c1ccc(O)cc1)C([O-])=O C14H21N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-19205 InChI InChI=1S/C14H21N5O4/c15-11(8-3-5-9(20)6-4-8)12(21)19-10(13(22)23)2-1-7-18-14(16)17/h3-6,10-11,20H,1-2,7,15H2,(H,19,21)(H,22,23)(H4,16,17,18)/t10-,11-/m0/s1 C14H21N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-19205 InChIKey YGJWDZHQJBXRDU-QWRGUYRKSA-N Marvin 26.1 7 2026-09-18 +CPD-19207 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H](NO)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H24N4O9 -2 Marvin 26.1 7 2026-09-18 +CPD-19207 InChI InChI=1S/C23H26N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,26,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-,19-/m1/s1 C23H24N4O9 -2 Marvin 26.1 7 2026-09-18 +CPD-19207 InChIKey KEGRGCMKZOXTFH-FCGDIQPGSA-L Marvin 26.1 7 2026-09-18 +CPD-19208 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H](N(O)O)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H24N4O10 -2 Marvin 26.1 7 2026-09-18 +CPD-19208 InChI InChI=1S/C23H26N4O10/c24-16(22(31)32)9-10-37-15-7-3-12(4-8-15)18(27(35)36)20(29)25-17-11-26(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28,35-36H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-,19-/m1/s1 C23H24N4O10 -2 Marvin 26.1 7 2026-09-18 +CPD-19208 InChIKey RVRAGZFNIPPIHR-FCGDIQPGSA-L Marvin 26.1 7 2026-09-18 +CPD-19209 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 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SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)C[NH2+]CC([O-])=O)O[C@@H]1COP([O-])([O-])=O C8H14NO12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19239 InChI InChI=1S/C8H17NO12P2/c10-5(11)1-9-3-22(14,15)21-8-7(13)6(12)4(20-8)2-19-23(16,17)18/h4,6-9,12-13H,1-3H2,(H,10,11)(H,14,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C8H14NO12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19239 InChIKey QNFDONCAERINNR-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD-19240 SMILE C[C@@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-18 +CPD-19240 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m0/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-18 +CPD-19240 InChIKey OWNNFWRGXJDEEX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-19241 SMILE C[C@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-18 +CPD-19241 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-18 +CPD-19241 InChIKey UIQSKEDQPSEGAU-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +CPD-19242 SMILE C[C@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-18 +CPD-19242 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m1/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-18 +CPD-19242 InChIKey OWNNFWRGXJDEEX-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +CPD-19243 SMILE CC(O)=NCCP(O)([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +CPD-19243 InChI InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/p-1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 +CPD-19243 InChIKey ACVGHZIZZPJLSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19244 SMILE CC(O)=NCCCP(O)([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-18 +CPD-19244 InChI InChI=1S/C5H12NO4P/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H2,8,9,10)/p-1 C5H11NO4P -1 Marvin 26.1 7 2026-09-18 +CPD-19244 InChIKey MFEBGTGDWTZQCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19245 SMILE Oc1ccc(O)c2C(=O)C=CC(=O)c12 C10H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-19245 InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H C10H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-19245 InChIKey RQNVIKXOOKXAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19246 SMILE Oc1cc(O)c2cccc(O)c2c1O C10H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-19246 InChI InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-19246 InChIKey JNLWKNHLUVQHPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19247 SMILE CC([O-])=NCC([O-])=O C4H5NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-19247 InChI InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-2 C4H5NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-19247 InChIKey OKJIRPAQVSHGFK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-19248 SMILE COC(=O)\C=C(/C)CCC=C(C)C C11H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-19248 InChI InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+ C11H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-19248 InChIKey ACOBBFVLNKYODD-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 +CPD-19249 SMILE CC(C)=CCC\C(C)=C/C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19249 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7- C10H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19249 InChIKey ZHYZQXUYZJNEHD-CLFYSBASSA-M Marvin 26.1 7 2026-09-18 +CPD-19250 SMILE O=C(C#N)c1ccccc1 C8H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-19250 InChI InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H C8H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-19250 InChIKey GJQBHOAJJGIPRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19251 SMILE CC(=C)C(CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C)C\C=C(/C)CO C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-19251 InChI InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+ C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-19251 InChIKey AYPYRCXQBMEHMB-YHYHROLUSA-N Marvin 26.1 7 2026-09-18 +CPD-19252 SMILE CN(C)[C@H]1[C@@H]2C[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19252 InChI InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/p-1/t9-,11+,14-,20+,21+,22-/m0/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19252 InChIKey FWVRSACGGAUWNP-BWOONYPSSA-M Marvin 26.1 7 2026-09-18 +CPD-19253 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@]4(C)O[C@@](O)([C@@]3(O)C(=O)c3c(O)cccc43)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H24N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-19253 InChI InChI=1S/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25-26,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19+,20+,21-,22?/m0/s1 C22H24N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-19253 InChIKey BDCHTYUVFJJQAJ-VBHUKWEBSA-N Marvin 26.1 7 2026-09-18 +CPD-19254 SMILE C\C(CO)=C/CC1CC=C(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CCC(C\C=C(/C)CO)C2(C)C)C1(C)C C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-19254 InChI InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+ C50H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-19254 InChIKey FMUTWECJHLYSSS-DXAMSVBWSA-N Marvin 26.1 7 2026-09-18 +CPD-19255 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19255 InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/p-1/t12-,13-,14+,17+,21-,22+/m1/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19255 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-M Marvin 26.1 7 2026-09-18 +CPD-19256 SMILE C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)C2=C([O-])c2c(O)cccc12 C22H23N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19256 InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-28,32H,1-3H3,(H2,23,31)/p-1/t7-,10+,14+,15-,17-,22-/m0/s1 C22H23N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19256 InChIKey RPRXAHFLWOCXQL-AKNGSSGZSA-M Marvin 26.1 7 2026-09-18 +CPD-19257 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C([O-])=C3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19257 InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-28,32H,5H2,1-2H3,(H2,23,31)/p-1/t6-,7-,14-,15-,21-/m0/s1 C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19257 InChIKey HACVRJQARVMPPW-SEYHBJAFSA-M Marvin 26.1 7 2026-09-18 +CPD-19258 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19258 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19258 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-18 +CPD-19259 SMILE CN(C)c1ccc(O)c2C([O-])=C3[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19259 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-29,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19259 InChIKey PAYJRNZSLKFZAQ-KVUCHLLUSA-M Marvin 26.1 7 2026-09-18 +CPD-19260 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-18 +CPD-19260 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-18 +CPD-19260 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-18 +CPD-19261 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)[C@@]3(O)[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 +CPD-19261 InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 +CPD-19261 InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O Marvin 26.1 7 2026-09-18 +CPD-19263 SMILE CN(C)\C(=C/Cc1c(C)c2cccc(O)c2c(O)c1C([O-])=O)\C(\O)=C\C([O-])=N C20H20N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-19263 InChI InChI=1S/C20H22N2O6/c1-10-11-5-4-6-14(23)17(11)19(26)18(20(27)28)12(10)7-8-13(22(2)3)15(24)9-16(21)25/h4-6,8-9,23-24,26H,7H2,1-3H3,(H2,21,25)(H,27,28)/p-2/b13-8-,15-9- C20H20N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-19263 InChIKey WKEULRUVMWRJLV-GBUMRVLUSA-L Marvin 26.1 7 2026-09-18 +CPD-19264 SMILE C[NH+](C)C(C1Cc2c(C)c3cccc(O)c3c(O)c2C(=O)O1)C(\O)=C\C([O-])=N C20H22N2O6 0 Marvin 26.1 7 2026-09-18 +CPD-19264 InChI InChI=1S/C20H22N2O6/c1-9-10-5-4-6-12(23)16(10)19(26)17-11(9)7-14(28-20(17)27)18(22(2)3)13(24)8-15(21)25/h4-6,8,14,18,23-24,26H,7H2,1-3H3,(H2,21,25)/b13-8- C20H22N2O6 0 Marvin 26.1 7 2026-09-18 +CPD-19264 InChIKey CPENHJHQWNCUHT-JYRVWZFOSA-N Marvin 26.1 7 2026-09-18 +CPD-19265 SMILE CN(C)c1cc(C[NH2+]CC(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=[NH2+])C4=O C29H41N4O7 1 Marvin 26.1 7 2026-09-18 +CPD-19265 InChI InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/p+1/t13-,16-,21-,29-/m0/s1 C29H41N4O7 1 Marvin 26.1 7 2026-09-18 +CPD-19265 InChIKey JEECQCWWSTZDCK-IQZGDKDPSA-O Marvin 26.1 7 2026-09-18 +CPD-19267 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CC1CC=C(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CCC(C\C=C(/C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)C1(C)C C62H92O12 0 Marvin 26.1 7 2026-09-18 +CPD-19267 InChI InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47?,48?,49?,50?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1 C62H92O12 0 Marvin 26.1 7 2026-09-18 +CPD-19267 InChIKey GLCSZLLMWUYFMF-QAMRGFJISA-N Marvin 26.1 7 2026-09-18 +CPD-19268 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19268 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19268 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-18 +CPD-19270 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-19270 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-19270 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-18 +CPD-19271 SMILE C[NH2+][C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-19271 InChI InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1 C21H20N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-19271 InChIKey IIHPMGDKNZPGON-QYAMTVPHSA-N Marvin 26.1 7 2026-09-18 +CPD-19272 SMILE Cc1c2C[C@H]3C(=O)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-19272 InChI InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-19272 InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M Marvin 26.1 7 2026-09-18 +CPD-19273 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)cc3cc12 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19273 InChI InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19273 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19274 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)c(O)c3cc12 C20H14NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-19274 InChI InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1 C20H14NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-19274 InChIKey WSYJHDYOVBGOSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19275 SMILE OC(=N)c1c(O)cc2cc3cc4cccc(O)c4c([O-])c3c(O)c2c1O C19H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19275 InChI InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C19H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19275 InChIKey ZZAJNFHIGVVCFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19276 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C23H24NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-19276 InChI InChI=1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26,28-29,31-33H,1-4H3/p-1/t14-,15-,16+,19+,22-,23-/m1/s1 C23H24NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-19276 InChIKey CXSLZLZWQICHIJ-JSILLTCQSA-M Marvin 26.1 7 2026-09-18 +CPD-19277 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19277 InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/p-1/t10-,14-,15+,17+,22+/m1/s1 C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19277 InChIKey MHIGBKBJSQVXNH-IWVLMIASSA-M Marvin 26.1 7 2026-09-18 +CPD-19279 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3C(O)c4c(Cl)ccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19279 InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/p-1/t6-,7-,14-,15?,21-/m0/s1 C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19279 InChIKey FMTDIUIBLCQGJB-MFQDNQKASA-M Marvin 26.1 7 2026-09-18 +CPD-19285 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C C45H64O 0 Marvin 26.1 7 2026-09-18 +CPD-19285 InChI InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+ C45H64O 0 Marvin 26.1 7 2026-09-18 +CPD-19285 InChIKey DVCGBQVEWVCRNX-WJDABEKTSA-N Marvin 26.1 7 2026-09-18 +CPD-19287 SMILE CO[C@]1(C)C2CC3[C@@H](CC(=O)c4ccccc4O)C(=O)\C(=C(/N)[O-])C(=O)C3(OC)C(=O)C2=C([O-])c2c(O)c(ccc12)C1C[C@@H](O)[C@H](OC(=O)C(\C)=C/C)[C@@H](C)O1 C41H43NO14 -2 Marvin 26.1 7 2026-09-18 +CPD-19287 InChI InChI=1S/C41H45NO14/c1-7-17(2)39(52)56-35-18(3)55-28(16-27(35)45)20-12-13-22-29(32(20)46)34(48)30-24(40(22,4)53-5)15-23-21(14-26(44)19-10-8-9-11-25(19)43)33(47)31(38(42)51)37(50)41(23,54-6)36(30)49/h7-13,18,21,23-24,27-28,35,43,45-46,48,51H,14-16,42H2,1-6H3/p-2/b17-7-,38-31-/t18-,21-,23?,24?,27-,28?,35-,40+,41?/m1/s1 C41H43NO14 -2 Marvin 26.1 7 2026-09-18 +CPD-19287 InChIKey ATZURDHTTPSALK-LUPAPQLLSA-L Marvin 26.1 7 2026-09-18 +CPD-19288 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC([O-])=O C21H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19288 InChI InChI=1S/C21H22O9/c1-2-13(22)7-15(24)9-16(25)10-19(28)21-12(4-3-5-18(21)27)6-14(23)8-17(26)11-20(29)30/h3-5,27H,2,6-11H2,1H3,(H,29,30)/p-1 C21H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-19288 InChIKey FEZACAATIBBDPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19289 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19289 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19289 InChIKey IVWGOICUSBJICO-DVWMECQTSA-L Marvin 26.1 7 2026-09-18 +CPD-19290 SMILE C[C@@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19290 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19290 InChIKey FHKRUUVTZNTHKJ-MAMCYAMTSA-K Marvin 26.1 7 2026-09-18 +CPD-19293 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +CPD-19293 InChI InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +CPD-19293 InChIKey USQXPEWRYWRRJD-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-19294 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-19294 InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-19294 InChIKey MJBPUQUGJNAPAZ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-19295 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-19295 InChI InChI=1S/C15H12O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-5,13,16,18-20H,6H2/t13-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-19295 InChIKey RZPNYDYGMFMXLQ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-19296 SMILE [O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 +CPD-19296 InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-3/t15-,17-,21-/m1/s1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 +CPD-19296 InChIKey SYLKGLMBLAAGSC-QLVMHMETSA-K Marvin 26.1 7 2026-09-18 +CPD-19298 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 +CPD-19298 InChI InChI=1S/C32H54N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/p-4/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29?,30+,31+,32+/m1/s1 C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 +CPD-19298 InChIKey PFZKWTWCVGDJQC-VNVOTFTJSA-J Marvin 26.1 7 2026-09-18 +CPD-19299 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C40H62N5O26 -5 Marvin 26.1 7 2026-09-18 +CPD-19299 InChI InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/p-5/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1 C40H62N5O26 -5 Marvin 26.1 7 2026-09-18 +CPD-19299 InChIKey BZBKTWJIYTYFBH-WVJDGYTOSA-I Marvin 26.1 7 2026-09-18 +CPD-193 SMILE O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-193 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-193 InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-J Marvin 26.1 7 2026-09-18 +CPD-19300 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C48H74N6O31 -6 Marvin 26.1 7 2026-09-18 +CPD-19300 InChI InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)/p-6/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43?,44+,45+,46+,47+,48+/m1/s1 C48H74N6O31 -6 Marvin 26.1 7 2026-09-18 +CPD-19300 InChIKey GVTXKCFKWGVHBK-SDEUBOORSA-H Marvin 26.1 7 2026-09-18 +CPD-19301 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 +CPD-19301 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74?,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 +CPD-19301 InChIKey XTZSKDGCELJMAX-CTJYHYJHSA-H Marvin 26.1 7 2026-09-18 +CPD-19302 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 +CPD-19302 InChI InChI=1S/C82H143N2O34P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-107-122(103,104)118-123(105,106)117-82-75(84-67(14)89)77(95)79(72(48-86)114-82)115-81-74(83-66(13)88)78(96)80(73(49-87)113-81)116-121(101,102)111-53-69(91)52-109-119(97,98)108-50-68(90)51-110-120(99,100)112-54-71(93)76(94)70(92)47-85/h25,27,29,31,33,35,37,39,41,43,45,68-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71+,72+,73+,74-,75+,76-,77+,78+,79?,80+,81-,82+/m0/s1 C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 +CPD-19302 InChIKey WAOFXEGPSUNZBC-ZKVXEVJHSA-G Marvin 26.1 7 2026-09-18 +CPD-19303 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C87H147N2O40P6 -6 Marvin 26.1 7 2026-09-18 +CPD-19304 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C97H165N18O70P5 -5 Marvin 26.1 7 2026-09-18 +CPD-19305 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C106H179N5O51P6 -5 Marvin 26.1 7 2026-09-18 +CPD-19306 SMILE C[C@@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-19306 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-19306 InChIKey ISYFCRWDMNBLTM-VQPBACBFSA-N Marvin 26.1 7 2026-09-18 +CPD-19307 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 +CPD-19307 InChI InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76?,77-,78+,79-/m1/s1 C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 +CPD-19307 InChIKey KFPAGFLTIOIHLD-GPQIZLBOSA-H Marvin 26.1 7 2026-09-18 +CPD-19308 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C79H131N2O28P4 -4 Marvin 26.1 7 2026-09-18 +CPD-19309 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C85H141N2O33P4 -4 Marvin 26.1 7 2026-09-18 +CPD-19310 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@@H]1CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C88H147N3O34P4 -3 Marvin 26.1 7 2026-09-18 +CPD-19311 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C103H173N4O50P6 -6 Marvin 26.1 7 2026-09-18 +CPD-19313 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C(O)O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19313 InChI InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/p-1/b6-3+/t17-,18+/m1/s1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19313 InChIKey CRNUHUFIZWEHLT-VCPQXCNPSA-M Marvin 26.1 7 2026-09-18 +CPD-19314 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C(O)O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19314 InChI InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/p-1/b6-3+/t17-,18+/m0/s1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19314 InChIKey CRNUHUFIZWEHLT-KCILRPRFSA-M Marvin 26.1 7 2026-09-18 +CPD-19315 SMILE CCN(CC)c1cc2c(nnn2c2cc(OC)c(OC)cc12)S(=O)(=O)c1ccc(Cl)cc1 C22H23ClN4O4S 0 Marvin 26.1 7 2026-09-18 +CPD-19315 InChI InChI=1S/C22H23ClN4O4S/c1-5-26(6-2)17-12-19-22(32(28,29)15-9-7-14(23)8-10-15)24-25-27(19)18-13-21(31-4)20(30-3)11-16(17)18/h7-13H,5-6H2,1-4H3 C22H23ClN4O4S 0 Marvin 26.1 7 2026-09-18 +CPD-19315 InChIKey MGLFSPIRXGOINS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19316 SMILE CCC(C)C([NH3+])C([O-])=NC(C)C([O-])=NC1CSCC(N=C([O-])C(CC(C)C)N=C([O-])C(Cc2ccccc2)[NH+]=C([O-])C(CCCC[NH3+])N=C1[O-])C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C2CCCN2C1=O)C([O-])=NC(C)C([O-])=NC(CCCC[NH3+])C(\[O-])=N\C(=C/C)\C(\[O-])=N\CC([O-])=NC1CSCC2[NH+]=C([O-])C(Cc3ccc(O)cc3)N=C([O-])C(CS\C=C\N=C2\[O-])N=C([O-])C(CC([O-])=N)N=C([O-])C(Cc2ccccc2)N=C1[O-] C98H125N25O23S4 -16 Marvin 26.1 7 2026-09-18 +CPD-19316 InChI InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/p-16/b37-35+,60-10- C98H125N25O23S4 -16 Marvin 26.1 7 2026-09-18 +CPD-19316 InChIKey AHMZTHYNOXWCBS-NOYMNTDDSA-A Marvin 26.1 7 2026-09-18 +CPD-19317 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-19317 InChI InChI=1S/C63H104NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C63H102NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-19317 InChIKey KHLLRRYDIOHZKU-JXCMATCVSA-L Marvin 26.1 7 2026-09-18 +CPD-19319 SMILE CCCCCCCCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCC[NH3+])N=C([O-])CN=C1[O-])[C@H](C)CC([O-])=O C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 +CPD-19319 InChI InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-17/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1 C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 +CPD-19319 InChIKey DOAKLVKFURWEDJ-RWDRXURGSA-A Marvin 26.1 7 2026-09-18 +CPD-19322 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C69H114N2O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19322 InChI InChI=1S/C69H116N2O15P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-63(71-60(14)73)67(62(70)59(13)82-68)84-69-66(76)65(75)64(74)61(47-72)83-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,72,74-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47,70H2,1-14H3,(H,71,73)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62+,63-,64-,65+,66-,67+,68+,69+/m1/s1 C69H114N2O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19322 InChIKey FOLRHKGIPNQAMU-YCRPVLELSA-L Marvin 26.1 7 2026-09-18 +CPD-19323 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C74H124N2O22P3 -3 Marvin 26.1 7 2026-09-18 +CPD-19323 InChI InChI=1S/C74H127N2O22P3/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-91-100(87,88)98-101(89,90)97-73-67(76-62(14)78)72(66(75)61(13)94-73)96-74-71(84)70(83)69(82)65(95-74)49-93-99(85,86)92-48-64(80)68(81)63(79)47-77/h25,27,29,31,33,35,37,39,41,43,45,61,63-74,77,79-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-49,75H2,1-14H3,(H,76,78)(H,85,86)(H,87,88)(H,89,90)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64-,65-,66+,67-,68+,69-,70+,71-,72+,73+,74+/m1/s1 C74H124N2O22P3 -3 Marvin 26.1 7 2026-09-18 +CPD-19323 InChIKey PLTGFWPQYWNYSK-GZZCEPAZSA-K Marvin 26.1 7 2026-09-18 +CPD-19324 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C82H136N3O27P3 -4 Marvin 26.1 7 2026-09-18 +CPD-19324 InChI InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-104-114(99,100)112-115(101,102)111-81-72(85-65(15)88)79(70(83)63(13)107-81)110-82-78(96)77(95)75(93)69(109-82)51-106-113(97,98)105-50-67(90)73(91)66(89)49-103-80-71(84-64(14)87)76(94)74(92)68(48-86)108-80/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51,83H2,1-15H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81+,82+/m1/s1 C82H136N3O27P3 -4 Marvin 26.1 7 2026-09-18 +CPD-19324 InChIKey XEPFLXAWYGDFGN-HZCRIXGLSA-J Marvin 26.1 7 2026-09-18 +CPD-19326 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C90H148N4O32P3 -5 Marvin 26.1 7 2026-09-18 +CPD-19326 InChI InChI=1S/C90H153N4O32P3/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-116-128(111,112)126-129(113,114)125-89-76(93-67(15)98)85(74(91)65(13)119-89)123-90-84(108)83(107)80(104)73(122-90)53-118-127(109,110)117-52-70(101)78(102)69(100)51-115-87-77(94-68(16)99)86(81(105)72(50-96)120-87)124-88-75(92-66(14)97)82(106)79(103)71(49-95)121-88/h27,29,31,33,35,37,39,41,43,45,47,65,69-90,95-96,100-108H,17-26,28,30,32,34,36,38,40,42,44,46,48-53,91H2,1-16H3,(H,92,97)(H,93,98)(H,94,99)(H,109,110)(H,111,112)(H,113,114)/p-5/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t65-,69+,70-,71-,72-,73-,74+,75-,76-,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87-,88-,89+,90+/m1/s1 C90H148N4O32P3 -5 Marvin 26.1 7 2026-09-18 +CPD-19326 InChIKey RQEAFBMKGINMCI-UMAOVAJJSA-I Marvin 26.1 7 2026-09-18 +CPD-19327 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C95H160N5O35P4 -5 Marvin 26.1 7 2026-09-18 +CPD-19327 InChI InChI=1S/C95H165N5O35P4/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)50-52-123-138(118,119)135-139(120,121)134-94-81(98-72(15)103)90(79(96)70(13)128-94)132-95-89(113)88(112)85(109)78(131-95)58-127-137(116,117)125-56-75(106)83(107)74(105)55-122-92-82(99-73(16)104)91(86(110)76(54-101)129-92)133-93-80(97-71(14)102)87(111)84(108)77(130-93)57-126-136(114,115)124-53-51-100(17,18)19/h30,32,34,36,38,40,42,44,46,48,50,70,74-95,101,105-113H,20-29,31,33,35,37,39,41,43,45,47,49,51-58,96H2,1-19H3,(H6-,97,98,99,102,103,104,114,115,116,117,118,119,120,121)/p-5/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-/t70-,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89-,90+,91-,92-,93-,94+,95+/m1/s1 C95H160N5O35P4 -5 Marvin 26.1 7 2026-09-18 +CPD-19327 InChIKey VXZVNUMMYQWZJX-UMIKLXFESA-I Marvin 26.1 7 2026-09-18 +CPD-19328 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C100H172N6O38P5 -5 Marvin 26.1 7 2026-09-18 +CPD-19328 InChI InChI=1S/C100H177N6O38P5/c1-64(2)33-23-34-65(3)35-24-36-66(4)37-25-38-67(5)39-26-40-68(6)41-27-42-69(7)43-28-44-70(8)45-29-46-71(9)47-30-48-72(10)49-31-50-73(11)51-32-52-74(12)53-56-130-148(125,126)144-149(127,128)143-99-86(103-77(15)108)95(84(101)75(13)137-99)141-100-94(118)93(117)90(114)82(140-100)62-136-147(123,124)133-60-80(111)88(112)79(110)59-129-97-87(104-78(16)109)96(91(115)83(138-97)63-135-146(121,122)132-58-55-106(20,21)22)142-98-85(102-76(14)107)92(116)89(113)81(139-98)61-134-145(119,120)131-57-54-105(17,18)19/h33,35,37,39,41,43,45,47,49,51,53,75,79-100,110-118H,23-32,34,36,38,40,42,44,46,48,50,52,54-63,101H2,1-22H3,(H6-2,102,103,104,107,108,109,119,120,121,122,123,124,125,126,127,128)/p-5/b65-35+,66-37+,67-39-,68-41-,69-43-,70-45-,71-47-,72-49-,73-51-,74-53-/t75-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89+,90-,91+,92-,93+,94-,95+,96-,97-,98-,99+,100+/m1/s1 C100H172N6O38P5 -5 Marvin 26.1 7 2026-09-18 +CPD-19328 InChIKey QZQSZMDNWIMIJL-PSMXOYOXSA-I Marvin 26.1 7 2026-09-18 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InChI=1S/C27H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h24-26H,5-23H2,1-4H3,(H,28,29)/p-1/t24-,25-,26-/m1/s1 C27H53O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19331 InChIKey CHPNWWIYWJBRKU-TWJOJJKGSA-M Marvin 26.1 7 2026-09-18 +CPD-19332 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C29H57O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19332 InChI InChI=1S/C29H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-27(3)25-28(4)29(30)31/h26-28H,5-25H2,1-4H3,(H,30,31)/p-1/t26-,27-,28-/m1/s1 C29H57O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19332 InChIKey SZBIWBPFMWQSAU-JCYYIGJDSA-M Marvin 26.1 7 2026-09-18 +CPD-19333 SMILE C[C@H]1OC(O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-19333 InChI InChI=1S/C8H16N2O4/c1-3-5(9)7(12)6(8(13)14-3)10-4(2)11/h3,5-8,12-13H,9H2,1-2H3,(H,10,11)/t3-,5+,6-,7+,8?/m1/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-19333 InChIKey ISOLGZVBSWHFJY-XLBMPYLXSA-N Marvin 26.1 7 2026-09-18 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C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@@H](O)[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)O[C@@H](OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]4O[C@@H](O[C@H]5[C@@H]([NH3+])[C@@H](C)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5NC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3NC(C)=O)O[C@@H]2COP([O-])(=O)OCC[N+](C)(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C161H285N14O79P8 -2 Marvin 26.1 7 2026-09-18 +CPD-19338 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-19338 InChI InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-19338 InChIKey HAIWUXASLYEWLM-BNWJMWRWSA-N Marvin 26.1 7 2026-09-18 +CPD-19339 SMILE OC[C@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-19339 InChI InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/p-2/t3-,4-,5-,6+,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-19339 InChIKey CBIDVWSRUUODHL-OVHBTUCOSA-L Marvin 26.1 7 2026-09-18 +CPD-19340 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H132N3O30P4 -7 Marvin 26.1 7 2026-09-18 +CPD-19340 InChI InChI=1S/C82H139N3O30P4/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-105-118(101,102)115-119(103,104)114-82-73(85-66(15)91)76(95)78(69(49-87)110-82)111-80-72(84-65(14)90)77(96)79(70(50-88)109-80)112-116(97,98)106-51-67(92)52-107-117(99,100)113-81-71(83-64(13)89)75(94)74(93)68(48-86)108-81/h26,28,30,32,34,36,38,40,42,44,46,67-82,86-88,92-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,83,89)(H,84,90)(H,85,91)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-7/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78?,79+,80-,81-,82+/m0/s1 C82H132N3O30P4 -7 Marvin 26.1 7 2026-09-18 +CPD-19340 InChIKey YDTFDEOTTACHLA-ASDKYVOASA-G Marvin 26.1 7 2026-09-18 +CPD-19341 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C88H142N3O35P4 -7 Marvin 26.1 7 2026-09-18 +CPD-19341 InChI InChI=1S/C88H149N3O35P4/c1-54(2)26-16-27-55(3)28-17-29-56(4)30-18-31-57(5)32-19-33-58(6)34-20-35-59(7)36-21-37-60(8)38-22-39-61(9)40-23-41-62(10)42-24-43-63(11)44-25-45-64(12)46-47-114-129(110,111)126-130(112,113)125-86-74(90-66(14)97)78(102)82(71(50-94)120-86)121-85-73(89-65(13)96)79(103)83(72(51-95)119-85)123-127(106,107)115-52-68(99)53-116-128(108,109)124-87-75(91-67(15)98)84(77(101)70(49-93)117-87)122-88-81(105)80(104)76(100)69(48-92)118-88/h26,28,30,32,34,36,38,40,42,44,46,68-88,92-95,99-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-53H2,1-15H3,(H,89,96)(H,90,97)(H,91,98)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/p-7/b55-28+,56-30+,57-32-,58-34-,59-36-,60-38-,61-40-,62-42-,63-44-,64-46-/t68-,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79+,80-,81+,82?,83+,84+,85-,86+,87-,88-/m0/s1 C88H142N3O35P4 -7 Marvin 26.1 7 2026-09-18 +CPD-19341 InChIKey VAOCQQMTZXPKHS-VVYKKIMRSA-G Marvin 26.1 7 2026-09-18 +CPD-19342 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C96H155N4O43P5 -8 Marvin 26.1 7 2026-09-18 +CPD-19342 InChI InChI=1S/C96H163N4O43P5/c1-56(2)27-17-28-57(3)29-18-30-58(4)31-19-32-59(5)33-20-34-60(6)35-21-36-61(7)37-22-38-62(8)39-23-40-63(9)41-24-42-64(10)43-25-44-65(11)45-26-46-66(12)47-48-128-147(124,125)143-148(126,127)142-94-79(99-69(15)107)85(114)89(74(51-103)135-94)137-92-78(98-68(14)106)86(115)90(75(52-104)134-92)139-144(118,119)129-53-71(109)54-130-145(120,121)141-95-80(100-70(16)108)91(83(112)73(50-102)133-95)138-96-88(117)87(116)82(111)76(136-96)55-131-146(122,123)140-93-77(97-67(13)105)84(113)81(110)72(49-101)132-93/h27,29,31,33,35,37,39,41,43,45,47,71-96,101-104,109-117H,17-26,28,30,32,34,36,38,40,42,44,46,48-55H2,1-16H3,(H,97,105)(H,98,106)(H,99,107)(H,100,108)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/p-8/b57-29+,58-31+,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-/t71-,72+,73+,74+,75+,76+,77+,78-,79+,80+,81-,82+,83-,84+,85+,86+,87-,88+,89?,90+,91+,92-,93-,94+,95-,96-/m0/s1 C96H155N4O43P5 -8 Marvin 26.1 7 2026-09-18 +CPD-19342 InChIKey TYMKFVFBSXXMFU-RJNRLDLZSA-F Marvin 26.1 7 2026-09-18 +CPD-19343 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C102H164N4O48P5 -9 Marvin 26.1 7 2026-09-18 +CPD-19343 InChI InChI=1S/C102H173N4O48P5/c1-57(2)27-17-28-58(3)29-18-30-59(4)31-19-32-60(5)33-20-34-61(6)35-21-36-62(7)37-22-38-63(8)39-23-40-64(9)41-24-42-65(10)43-25-44-66(11)45-26-46-67(12)47-48-137-158(133,134)154-159(135,136)153-98-80(104-69(14)113)87(121)93(76(52-110)145-98)147-97-79(103-68(13)112)88(122)94(77(53-111)144-97)150-155(127,128)138-54-72(116)55-139-156(129,130)151-99-82(106-71(16)115)96(86(120)75(51-109)141-99)149-102-92(126)90(124)84(118)78(146-102)56-140-157(131,132)152-100-81(105-70(15)114)95(85(119)74(50-108)142-100)148-101-91(125)89(123)83(117)73(49-107)143-101/h27,29,31,33,35,37,39,41,43,45,47,72-102,107-111,116-126H,17-26,28,30,32,34,36,38,40,42,44,46,48-56H2,1-16H3,(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/p-9/b58-29+,59-31+,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-/t72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93?,94+,95+,96+,97-,98+,99-,100-,101-,102-/m0/s1 C102H164N4O48P5 -9 Marvin 26.1 7 2026-09-18 +CPD-19343 InChIKey ALVUBZUFDVALLP-ROIUSTHESA-E Marvin 26.1 7 2026-09-18 +CPD-19345 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C102H167N4O48P5 -5 Marvin 26.1 7 2026-09-18 +CPD-19346 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1N=C(C)[O-] C69H109NO18P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19346 InChI InChI=1S/C69H113NO18P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-83-89(79,80)88-90(81,82)87-68-60(70-58(13)72)65(61(73)59(46-71)84-68)85-69-64(76)62(74)63(75)66(86-69)67(77)78/h24,26,28,30,32,34,36,38,40,42,44,59-66,68-69,71,73-76H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,70,72)(H,77,78)(H,79,80)(H,81,82)/p-4/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62+,63-,64-,65-,66+,68-,69-/m1/s1 C69H109NO18P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19346 InChIKey MKLVVSZJQRZFTO-VRSTTXJJSA-J Marvin 26.1 7 2026-09-18 +CPD-19347 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O[*])[C@H](O)[C@H]4O)C([O-])=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NC(C)=O C83H129N2O29P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19348 SMILE CC\C=C/CC1C=CC(=O)C1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19348 InChI InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3- C18H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19348 InChIKey IYEHRWJNUWAXAD-CLTKARDFSA-M Marvin 26.1 7 2026-09-18 +CPD-19349 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19349 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-86-91(81,82)90-92(83,84)89-71-65(73-61(14)76)69(80)67(78)63(88-71)48-85-70-64(72-60(13)75)68(79)66(77)62(47-74)87-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74,77-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,75)(H,73,76)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19349 InChIKey LOTKWENHMDGLHJ-QOZJJACASA-J Marvin 26.1 7 2026-09-18 +CPD-19350 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H121N2O23P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19350 InChI InChI=1S/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/p-5/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75-,76-,77-/m1/s1 C77H121N2O23P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19350 InChIKey JENBVMGOXAUBFJ-ILZODKEJSA-I Marvin 26.1 7 2026-09-18 +CPD-19351 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C83H128N2O29P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19351 InChI InChI=1S/C83H134N2O29P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-106-115(101,102)114-116(103,104)113-81-64(84-60(13)87)68(91)66(89)63(108-81)48-105-80-65(85-61(14)88)74(67(90)62(47-86)107-80)109-83-73(96)71(94)75(77(112-83)79(99)100)110-82-72(95)69(92)70(93)76(111-82)78(97)98/h25,27,29,31,33,35,37,39,41,43,45,62-77,80-83,86,89-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-6/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73-,74-,75+,76+,77+,80-,81-,82-,83-/m1/s1 C83H128N2O29P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19351 InChIKey RRUWUEGMDWWMSP-YBGORGBCSA-H Marvin 26.1 7 2026-09-18 +CPD-19352 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O[*])[C@H](O)[C@H]8O)C([O-])=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H]6NC(C)=O)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O C111H169N4O51P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19353 SMILE CC[C@H](C)[C@H]([NH3+])C1=N[C@@H](CS1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H]1CCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](CC([O-])=O)N=C([O-])[C@H](Cc2cnc[nH]2)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C1[O-])[C@@H](C)CC C66H91N17O16S -12 Marvin 26.1 7 2026-09-18 +CPD-19353 InChI InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/p-12/t35-,36-,37-,40+,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 C66H91N17O16S -12 Marvin 26.1 7 2026-09-18 +CPD-19353 InChIKey CLKOFPXJLQSYAH-WJMOZNSPSA-B Marvin 26.1 7 2026-09-18 +CPD-19355 SMILE CC\C=C/CC(O)C(=O)C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19355 InChI InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/p-1/b10-3-,11-8- C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19355 InChIKey CXXMQDYRBRVCTH-OOHFSOINSA-M Marvin 26.1 7 2026-09-18 +CPD-19356 SMILE CC\C=C/CCC(=O)\C=C\C(O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19356 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/p-1/b4-3-,15-14+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19356 InChIKey AAJBIBPYWAVKOQ-KQTUSCDLSA-M Marvin 26.1 7 2026-09-18 +CPD-19357 SMILE CC\C=C/C\C=C/CC(=O)[C@H](O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19357 InChI InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,17,20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b4-3-,10-7-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19357 InChIKey NJAYHLDXCVDTEV-HEKZLEOUSA-M Marvin 26.1 7 2026-09-18 +CPD-19358 SMILE CC\C=C/CC(O)\C=C\C(=O)CCCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19358 InChI InChI=1S/C18H30O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h3,8,14-16,19H,2,4-7,9-13H2,1H3,(H,21,22)/p-1/b8-3-,15-14+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19358 InChIKey MHALAIOXRHAOFI-IQPNXQBCSA-M Marvin 26.1 7 2026-09-18 +CPD-19359 SMILE [NH3+][C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C11H22NO9 1 Marvin 26.1 7 2026-09-18 +CPD-19359 InChI InChI=1S/C11H21NO9/c12-4-6(15)5(14)3(20-10(4)18)1-2(13)9-7(16)8(17)11(19)21-9/h2-11,13-19H,1,12H2/p+1/t2?,3-,4-,5+,6-,7+,8-,9-,10?,11-/m1/s1 C11H22NO9 1 Marvin 26.1 7 2026-09-18 +CPD-19359 InChIKey VEIVJIBQYGHAIH-AXBJHQMOSA-O Marvin 26.1 7 2026-09-18 +CPD-19360 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19360 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19360 InChIKey BNDFCARCBRBJRX-HERNFBNESA-J Marvin 26.1 7 2026-09-18 +CPD-19361 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19361 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-19361 InChIKey BNDFCARCBRBJRX-KFVCKIFFSA-J Marvin 26.1 7 2026-09-18 +CPD-19362 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C26H32N5O22P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19362 InChI InChI=1S/C26H37N5O22P2/c1-8(32)27-14-17(38)15(36)10(6-9(33)21-18(39)20(41)23(51-21)31-5-3-13(35)29-26(31)43)50-24(14)52-55(46,47)53-54(44,45)48-7-11-16(37)19(40)22(49-11)30-4-2-12(34)28-25(30)42/h2-5,9-11,14-24,33,36-41H,6-7H2,1H3,(H,27,32)(H,44,45)(H,46,47)(H,28,34,42)(H,29,35,43)/p-5/t9?,10-,11-,14-,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1 C26H32N5O22P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19362 InChIKey HECRCVMEGBDFBF-UHRWQZKYSA-I Marvin 26.1 7 2026-09-18 +CPD-19364 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C17H23N3O11 -2 Marvin 26.1 7 2026-09-18 +CPD-19364 InChI InChI=1S/C17H25N3O11/c1-5(21)18-9-11(25)10(24)7(30-16(9)28)4-6(22)14-12(26)13(27)15(31-14)20-3-2-8(23)19-17(20)29/h2-3,6-7,9-16,22,24-28H,4H2,1H3,(H,18,21)(H,19,23,29)/p-2/t6?,7-,9-,10+,11-,12+,13-,14-,15-,16?/m1/s1 C17H23N3O11 -2 Marvin 26.1 7 2026-09-18 +CPD-19364 InChIKey MXFGZZZDXPGBMT-HFSNCODJSA-L Marvin 26.1 7 2026-09-18 +CPD-19365 SMILE CC([O-])=N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=CC([O-])=NC3=O)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O C25H35N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19365 InChI InChI=1S/C25H38N4O16/c1-7(31)26-13-17(37)15(35)10(42-23(13)45-24-14(27-8(2)32)18(38)16(36)11(6-30)43-24)5-9(33)21-19(39)20(40)22(44-21)29-4-3-12(34)28-25(29)41/h3-4,9-11,13-24,30,33,35-40H,5-6H2,1-2H3,(H,26,31)(H,27,32)(H,28,34,41)/p-3/t9?,10-,11-,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-,23+,24-/m1/s1 C25H35N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19365 InChIKey QOPXETCBORBLIL-BQWTVJSKSA-K Marvin 26.1 7 2026-09-18 +CPD-19366 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1[NH3+] C23H35N4O15 -1 Marvin 26.1 7 2026-09-18 +CPD-19366 InChI InChI=1S/C23H36N4O15/c1-6(29)25-12-16(35)14(33)9(5-28)40-22(12)42-21-11(24)15(34)13(32)8(39-21)4-7(30)19-17(36)18(37)20(41-19)27-3-2-10(31)26-23(27)38/h2-3,7-9,11-22,28,30,32-37H,4-5,24H2,1H3,(H,25,29)(H,26,31,38)/p-1/t7?,8-,9-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21+,22-/m1/s1 C23H35N4O15 -1 Marvin 26.1 7 2026-09-18 +CPD-19366 InChIKey IEOHIIKLCPXBPO-KVBMOJSRSA-M Marvin 26.1 7 2026-09-18 +CPD-19367 SMILE CC(C)CCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19367 InChI InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/p-3/b13-11+/t20?,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19367 InChIKey YJQCOFNZVFGCAF-HEVRSZQGSA-K Marvin 26.1 7 2026-09-18 +CPD-19368 SMILE CCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19368 InChI InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/p-3/b14-13+/t20?,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19368 InChIKey MMDMXWRRAOLMDC-FJOLJOEOSA-K Marvin 26.1 7 2026-09-18 +CPD-19369 SMILE CC(C)CCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C36H55N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19369 InChI InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/p-3/b12-10+/t19?,20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1 C36H55N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19369 InChIKey FIIRBPHYBLFBSD-FKVGUFNBSA-K Marvin 26.1 7 2026-09-18 +CPD-19370 SMILE CCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19370 InChI InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/b15-14+/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19370 InChIKey QYVMTFXNKNWWFX-FKUQJQMGSA-K Marvin 26.1 7 2026-09-18 +CPD-19371 SMILE CC(C)CCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19371 InChI InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/b14-12+/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19371 InChIKey MEYZYGMYMLNUHJ-GRBZRLRSSA-K Marvin 26.1 7 2026-09-18 +CPD-19372 SMILE CC(C)CCCCCCCCCCCC([O-])=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H61N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19372 InChI InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H61N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19372 InChIKey XAFNQFHOQPRGAK-VLFUUBKYSA-K Marvin 26.1 7 2026-09-18 +CPD-19373 SMILE CC(C)CCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19373 InChI InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/p-3/b15-13+/t22?,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1 C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19373 InChIKey ZOCXUHJGZXXIGQ-KIBZIUJTSA-K Marvin 26.1 7 2026-09-18 +CPD-19374 SMILE CCCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19374 InChI InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/p-3/b16-15+/t22?,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1 C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19374 InChIKey NKDRZEIENXWUCE-QDEMTYCESA-K Marvin 26.1 7 2026-09-18 +CPD-19375 SMILE CCCCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C40H63N4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-19375 InChI 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InChI InChI=1S/C8H8O5/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19407 InChIKey YGDRPEIHNMXLJM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19408 SMILE COC(=O)\C=C\C(\C([O-])=O)=C(/O)C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19408 InChI InChI=1S/C8H8O7/c1-15-5(9)3-2-4(7(11)12)6(10)8(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2/b3-2+,6-4+ C8H6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19408 InChIKey XFDVSYHDHRDPLP-WJPDYIDTSA-L Marvin 26.1 7 2026-09-18 +CPD-19410 SMILE COC(=O)\C=C\C=C(/O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19410 InChI InChI=1S/C7H8O5/c1-12-6(9)4-2-3-5(8)7(10)11/h2-4,8H,1H3,(H,10,11)/p-1/b4-2+,5-3- C7H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19410 InChIKey OIBKZDZZNMNCAY-HZDAAVBUSA-M Marvin 26.1 7 2026-09-18 +CPD-19411 SMILE [NH3+][C@@H](CC=C)C([O-])=O C5H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-19411 InChI InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-19411 InChIKey WNNNWFKQCKFSDK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-19412 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19412 InChI InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19412 InChIKey YVNZMUZXESMJTM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 +CPD-19413 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c12 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19413 InChI InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19413 InChIKey GBBQTBKHHWHZSJ-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 +CPD-19414 SMILE C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O C24H28NO8 1 Marvin 26.1 7 2026-09-18 +CPD-19414 InChI InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-18 +CPD-19414 InChIKey NYJGMJFBEVSQNN-CNRHASOASA-O Marvin 26.1 7 2026-09-18 +CPD-19415 SMILE C[C@H]1OC(CC([C@@H]1O)[NH+](C)C)C1=CC(=O)c2c(O)c3[C@H]4OC(=O)C[C@H]4O[C@H](C)c3c(O)c2C1=O C24H28NO9 1 Marvin 26.1 7 2026-09-18 +CPD-19415 InChI InChI=1S/C24H27NO9/c1-8-16-19(24-14(32-8)7-15(27)34-24)23(31)17-12(26)5-10(21(29)18(17)22(16)30)13-6-11(25(3)4)20(28)9(2)33-13/h5,8-9,11,13-14,20,24,28,30-31H,6-7H2,1-4H3/p+1/t8-,9-,11?,13?,14-,20-,24+/m1/s1 C24H28NO9 1 Marvin 26.1 7 2026-09-18 +CPD-19415 InChIKey YKHPVCQWMSOJBO-AJHFTWGYSA-O Marvin 26.1 7 2026-09-18 +CPD-19418 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19418 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19418 InChIKey WZXSCLOEBAZOTJ-ATDYAINCSA-K Marvin 26.1 7 2026-09-18 +CPD-19419 SMILE Oc1ccc(CC\N=C\c2ccc(O)c(O)c2)cc1 C15H15NO3 0 Marvin 26.1 7 2026-09-18 +CPD-19419 InChI InChI=1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+ C15H15NO3 0 Marvin 26.1 7 2026-09-18 +CPD-19419 InChIKey ATVBRGIKCZGPSC-MHWRWJLKSA-N Marvin 26.1 7 2026-09-18 +CPD-19420 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19420 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19420 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19421 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19421 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19421 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19422 SMILE C[NH+](CCc1ccc(O)cc1)Cc1ccc(O)c(O)c1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19422 InChI InChI=1S/C16H19NO3/c1-17(9-8-12-2-5-14(18)6-3-12)11-13-4-7-15(19)16(20)10-13/h2-7,10,18-20H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19422 InChIKey XLNBRORKHXAMBJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19423 SMILE COc1cc2c(C[NH+]3CC[C@]22CC[C@H](O)C[C@@H]32)cc1O C16H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19423 InChI InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/p+1/t11-,15+,16+/m0/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19423 InChIKey CTECRPNIWSEFRW-IUIKQTSFSA-O Marvin 26.1 7 2026-09-18 +CPD-19424 SMILE COc1cc2c(C[NH+]3CC[C@@]22CC[C@@H](O)C[C@H]32)cc1O C16H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19424 InChI InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19424 InChIKey CTECRPNIWSEFRW-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 +CPD-19425 SMILE COc1cc2c(C[NH+]3CCC22CCC(=O)CC32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19425 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19425 InChIKey PYHUCQARENXJND-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19426 SMILE COc1cc2c(C[NH+]3CCC22C=CC(=O)CC32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19426 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19426 InChIKey VEXDOCFQMVMPHJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19427 SMILE COc1cc2c(C[NH+]3CCC22C=CC(O)CC32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19427 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19427 InChIKey TZTBAJFJEZRQCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19428 SMILE O[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19428 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19428 InChIKey RPAORVSEYNOMBR-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 +CPD-19429 SMILE CO[C@H]1C[C@@H]2[NH+]3C[C@@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19429 InChI InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15+,16-,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19429 InChIKey YGPRSGKVLATIHT-BEMMVCDISA-O Marvin 26.1 7 2026-09-18 +CPD-1943 SMILE O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-1943 InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-1943 InChIKey UKFMEOHAOCKDOL-YLWLKBPMSA-L Marvin 26.1 7 2026-09-18 +CPD-19430 SMILE COc1ccc2C[NH+](C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19430 InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19430 InChIKey ASUTZQLVASHGKV-JDFRZJQESA-O Marvin 26.1 7 2026-09-18 +CPD-19431 SMILE COc1ccc2C[NH2+]CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19431 InChI InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19431 InChIKey AIXQQSTVOSFSMO-RBOXIYTFSA-O Marvin 26.1 7 2026-09-18 +CPD-19432 SMILE COc1ccc2C[NH2+]CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19432 InChI InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19432 InChIKey YDTYNIAJZIKMST-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 +CPD-19433 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-19433 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-19433 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19434 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=CC(=O)C[C@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19434 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19434 InChIKey VEXDOCFQMVMPHJ-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +CPD-19435 SMILE COc1cc2c(C[NH+]3CC[C@]22C=CC(=O)C[C@@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19435 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19435 InChIKey VEXDOCFQMVMPHJ-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 +CPD-19436 SMILE COc1cc2[C@H]3[C@@H]4[NH+](CCC4=CCC3=O)Cc2cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19436 InChI InChI=1S/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19436 InChIKey LIWLTUWHHWEKGM-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 +CPD-19437 SMILE COc1cc2[C@H]3[C@@H]4[NH+](CCC4=C[C@H](O)[C@H]3O)Cc2cc1O C16H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19437 InChI InChI=1S/C16H19NO4/c1-21-13-6-10-9(5-11(13)18)7-17-3-2-8-4-12(19)16(20)14(10)15(8)17/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C16H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19437 InChIKey QSZYHDFXRRMLLX-ARLBYUKCSA-O Marvin 26.1 7 2026-09-18 +CPD-19438 SMILE O[C@H]1C=C2CC[NH+]3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19438 InChI InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19438 InChIKey XGVJWXAYKUHDOO-DANNLKNASA-O Marvin 26.1 7 2026-09-18 +CPD-19439 SMILE O[C@@H]1C[C@H]2[NH+]3CC[C@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19439 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19439 InChIKey RPAORVSEYNOMBR-IUIKQTSFSA-O Marvin 26.1 7 2026-09-18 +CPD-1944 SMILE OC1CCC(CC1O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1944 InChI InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1 C7H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1944 InChIKey PTPROPUVXIZJPL-UHFFFAOYSA-M Marvin 26.1 7 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C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19442 InChIKey OYSGWKOGUVOGFQ-RBOXIYTFSA-O Marvin 26.1 7 2026-09-18 +CPD-19443 SMILE COc1cc2c(C[NH+]3CC[C@]22CCC(=O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19443 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19443 InChIKey PYHUCQARENXJND-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 +CPD-19444 SMILE COc1cc2c(C[NH+]3CC[C@@]22CCC(=O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19444 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19444 InChIKey PYHUCQARENXJND-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +CPD-19445 SMILE COc1cc2c(C[NH+]3CC[C@]22C=C[C@H](O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19445 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19445 InChIKey TZTBAJFJEZRQCV-IUIKQTSFSA-O Marvin 26.1 7 2026-09-18 +CPD-19446 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=C[C@@H](O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19446 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19446 InChIKey TZTBAJFJEZRQCV-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 +CPD-19447 SMILE O[C@@H]1C[NH+]2Cc3cc4OCOc4cc3[C@]11C=C[C@@H](O)C[C@H]21 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19447 InChI InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15-,16+/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19447 InChIKey KWAOMPWGIIXDPH-NWLYGAKOSA-O Marvin 26.1 7 2026-09-18 +CPD-19448 SMILE CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1C3 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19448 InChI InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/p+1/t12-,16+,17+/m1/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19448 InChIKey HATSAIPBKRRCME-DQYPLSBCSA-O Marvin 26.1 7 2026-09-18 +CPD-19449 SMILE COc1ccc2C[NH+](C)CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19449 InChI InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/p+1/t14-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19449 InChIKey QENVUHCAYXAROT-YOEHRIQHSA-O Marvin 26.1 7 2026-09-18 +CPD-1945 SMILE OC1CCC(CC1=O)C([O-])=O C7H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1945 InChI InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1 C7H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-1945 InChIKey BYPXGAVDTZXOLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19450 SMILE COc1ccc(C[NH+](C)CCc2ccc(O)cc2)cc1O C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19450 InChI InChI=1S/C17H21NO3/c1-18(10-9-13-3-6-15(19)7-4-13)12-14-5-8-17(21-2)16(20)11-14/h3-8,11,19-20H,9-10,12H2,1-2H3/p+1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19450 InChIKey FHNYYRUKKWUYDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19452 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C84H163O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19452 InChI InChI=1S/C84H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(84(87)88)83(86)75-69-63-57-51-45-39-31-27-29-36-42-48-54-60-66-72-79-76-81(79)77(3)70-64-58-52-46-40-34-32-33-38-44-50-56-62-68-74-82(85)78(4)71-65-59-53-47-41-35-28-22-20-18-16-14-12-10-8-6-2/h77-81,83,86H,5-76H2,1-4H3,(H,87,88)/p-1/t77?,78-,79?,80+,81?,83+/m0/s1 C84H163O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19452 InChIKey UHBGKNGLRRTZCM-PVBFHGLCSA-M Marvin 26.1 7 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InChI=1S/C85H168O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-31-38-44-50-56-62-68-74-81(85(87)88)83(86)75-69-63-57-51-45-39-32-28-30-37-43-49-55-61-67-73-80-77-82(80)78(3)71-65-59-53-47-41-35-33-34-40-46-52-58-64-70-76-84(89-5)79(4)72-66-60-54-48-42-36-29-23-21-19-17-15-13-11-9-7-2/h78-84,86H,6-77H2,1-5H3,(H,87,88)/p-1/t78?,79-,80?,81+,82?,83+,84-/m0/s1 C85H167O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19455 InChIKey HKLXNPORNMTNJJ-GANZWTRISA-M Marvin 26.1 7 2026-09-18 +CPD-19456 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC(C)CC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C86H169O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19456 InChI InChI=1S/C86H170O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-32-36-44-50-56-62-68-74-83(86(88)89)84(87)75-69-63-57-51-45-37-33-29-28-31-35-42-48-54-60-66-72-81-78-82(81)73-67-61-55-49-43-39-38-40-46-52-58-64-70-79(3)76-77-85(90-5)80(4)71-65-59-53-47-41-34-30-23-21-19-17-15-13-11-9-7-2/h79-85,87H,6-78H2,1-5H3,(H,88,89)/p-1/t79?,80-,81?,82?,83+,84+,85-/m0/s1 C86H169O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19456 InChIKey KDYXEOJBERYEPR-MZVGKBSZSA-M Marvin 26.1 7 2026-09-18 +CPD-19457 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C82H159O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19457 InChI InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)/p-1/t76-,77?,78?,79+,81+/m0/s1 C82H159O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19457 InChIKey TWLOFRDXDXQZKV-AQBSLDRCSA-M Marvin 26.1 7 2026-09-18 +CPD-19458 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C84H165O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19458 InChI InChI=1S/C84H166O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(84(87)88)83(86)75-69-63-57-51-45-39-31-27-29-36-42-48-54-60-66-72-79-76-81(79)77(3)70-64-58-52-46-40-34-32-33-38-44-50-56-62-68-74-82(85)78(4)71-65-59-53-47-41-35-28-22-20-18-16-14-12-10-8-6-2/h77-83,85-86H,5-76H2,1-4H3,(H,87,88)/p-1/t77?,78-,79?,80+,81?,82-,83+/m0/s1 C84H165O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19458 InChIKey YTDPGVZFXDDCKQ-BCHPWMMUSA-M Marvin 26.1 7 2026-09-18 +CPD-1946 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-1946 InChI 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IUPQMHDSCNSWML-VVWODWFVSA-A Marvin 26.1 7 2026-09-18 +CPD-19646 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C49H52N9O30P -14 Marvin 26.1 7 2026-09-18 +CPD-19646 InChI InChI=1S/C49H66N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,17,20,24-29,31-32,39,59-61,69H,4-16,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/p-14/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1 C49H52N9O30P -14 Marvin 26.1 7 2026-09-18 +CPD-19646 InChIKey HPFIKHMESBWRLP-RUNQWZMZSA-A Marvin 26.1 7 2026-09-18 +CPD-19647 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H47N8O27P -12 Marvin 26.1 7 2026-09-18 +CPD-19647 InChI InChI=1S/C44H59N8O27P/c1-18(79-80(76,77)78-17-29(55)35(62)28(54)16-52-27-15-20(53)3-2-19(27)14-21-36(52)50-44(75)51-38(21)64)37(63)49-26(43(73)74)7-12-33(59)47-24(41(69)70)5-10-31(57)45-22(39(65)66)4-9-30(56)46-23(40(67)68)6-11-32(58)48-25(42(71)72)8-13-34(60)61/h2-3,15,18,22-26,28-29,35,53-55,62H,4-14,16-17H2,1H3,(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,49,63)(H,60,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,50,51,64,75)/p-12/t18-,22-,23-,24-,25-,26-,28-,29+,35-/m0/s1 C44H47N8O27P -12 Marvin 26.1 7 2026-09-18 +CPD-19647 InChIKey RJVZEEWDGGGSDX-ONRGAHKZSA-B Marvin 26.1 7 2026-09-18 +CPD-19648 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C39H42N7O24P -10 Marvin 26.1 7 2026-09-18 +CPD-19648 InChI InChI=1S/C39H52N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,13,16,20-23,25-26,31,47-49,55H,4-12,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H2,44,45,57,66)/p-10/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 C39H42N7O24P -10 Marvin 26.1 7 2026-09-18 +CPD-19648 InChIKey OXPQDWMEOZNBJB-DKJXVAHLSA-D Marvin 26.1 7 2026-09-18 +CPD-19649 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H37N6O21P -8 Marvin 26.1 7 2026-09-18 +CPD-19649 InChI InChI=1S/C34H45N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,11,14,18-20,22-23,27,41-43,48H,4-10,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H37N6O21P -8 Marvin 26.1 7 2026-09-18 +CPD-19649 InChIKey ILOFAOJBISGTCU-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 +CPD-19650 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C59H60N11O36P -18 Marvin 26.1 7 2026-09-18 +CPD-19650 InChI InChI=1S/C59H78N11O36P/c1-24(106-107(103,104)105-23-38(73)47(83)37(72)22-70-36-21-26(71)3-2-25(36)20-27-48(70)68-59(102)69-50(27)85)49(84)67-35(58(100)101)10-18-45(80)65-33(56(96)97)8-16-43(78)63-31(54(92)93)6-14-41(76)61-29(52(88)89)4-12-39(74)60-28(51(86)87)5-13-40(75)62-30(53(90)91)7-15-42(77)64-32(55(94)95)9-17-44(79)66-34(57(98)99)11-19-46(81)82/h2-3,20-21,24,28-35,37-38,47,72-73,83H,4-19,22-23H2,1H3,(H,60,74)(H,61,76)(H,62,75)(H,63,78)(H,64,77)(H,65,80)(H,66,79)(H,67,84)(H,81,82)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,103,104)(H2,68,69,85,102)/p-18/t24-,28-,29-,30-,31-,32-,33-,34-,35-,37-,38+,47-/m0/s1 C59H60N11O36P -18 Marvin 26.1 7 2026-09-18 +CPD-19650 InChIKey JJIDNFCADVAZEN-GBOUYPOGSA-A Marvin 26.1 7 2026-09-18 +CPD-19651 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C54H56N10O33P -15 Marvin 26.1 7 2026-09-18 +CPD-19651 InChI InChI=1S/C54H71N10O33P/c1-22(97-98(94,95)96-21-35(67)43(76)34(66)20-64-33-19-24(65)3-2-23(33)18-25-44(64)62-54(93)63-46(25)78)45(77)61-32(53(91)92)9-16-41(73)59-30(51(87)88)7-14-39(71)57-28(49(83)84)5-12-37(69)55-26(47(79)80)4-11-36(68)56-27(48(81)82)6-13-38(70)58-29(50(85)86)8-15-40(72)60-31(52(89)90)10-17-42(74)75/h2-3,18-19,22,26-32,34-35,43,66-67,76H,4-17,20-21H2,1H3,(H,55,69)(H,56,68)(H,57,71)(H,58,70)(H,59,73)(H,60,72)(H,61,77)(H,74,75)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,94,95)(H2,62,63,78,93)/p-15/t22-,26-,27-,28-,29-,30-,31-,32-,34-,35+,43-/m0/s1 C54H56N10O33P -15 Marvin 26.1 7 2026-09-18 +CPD-19651 InChIKey PGLYGHSKEVVDKK-VVWODWFVSA-A Marvin 26.1 7 2026-09-18 +CPD-19652 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C49H50N9O30P -14 Marvin 26.1 7 2026-09-18 +CPD-19652 InChI InChI=1S/C49H64N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,16-17,20,24-29,31-32,39,60-61,69H,4-15,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/p-14/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1 C49H50N9O30P -14 Marvin 26.1 7 2026-09-18 +CPD-19652 InChIKey WVZFCCLLSBSRSP-RUNQWZMZSA-A Marvin 26.1 7 2026-09-18 +CPD-19653 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H45N8O27P -12 Marvin 26.1 7 2026-09-18 +CPD-19653 InChI InChI=1S/C44H57N8O27P/c1-18(79-80(76,77)78-17-29(55)35(62)28(54)16-52-27-15-20(53)3-2-19(27)14-21-36(52)50-44(75)51-38(21)64)37(63)49-26(43(73)74)7-12-33(59)47-24(41(69)70)5-10-31(57)45-22(39(65)66)4-9-30(56)46-23(40(67)68)6-11-32(58)48-25(42(71)72)8-13-34(60)61/h2-3,14-15,18,22-26,28-29,35,54-55,62H,4-13,16-17H2,1H3,(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,49,63)(H,60,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,50,51,64,75)/p-12/t18-,22-,23-,24-,25-,26-,28-,29+,35-/m0/s1 C44H45N8O27P -12 Marvin 26.1 7 2026-09-18 +CPD-19653 InChIKey JHNAKERUEGPTCQ-ONRGAHKZSA-B Marvin 26.1 7 2026-09-18 +CPD-19654 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C39H40N7O24P -10 Marvin 26.1 7 2026-09-18 +CPD-19654 InChI InChI=1S/C39H50N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,12-13,16,20-23,25-26,31,48-49,55H,4-11,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H2,44,45,57,66)/p-10/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 C39H40N7O24P -10 Marvin 26.1 7 2026-09-18 +CPD-19654 InChIKey DMHVQGOWJGEJOL-DKJXVAHLSA-D Marvin 26.1 7 2026-09-18 +CPD-19655 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 +CPD-19655 InChI InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 +CPD-19655 InChIKey LALSYVIZWOHSSQ-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 +CPD-19657 SMILE CC(C)CCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19657 InChI InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19657 InChIKey ZOCYQVNGROEVLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19659 SMILE CCCCCCCCCCCCC([O-])=O C13H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19659 InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C13H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19659 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19660 SMILE CC(C)CCCCCCCCCCC([O-])=O C14H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19660 InChI InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 C14H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19660 InChIKey YYVJAABUJYRQJO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19661 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3[N-]C(=[NH2+])N=C4[O-])cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C39H39N10O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-19661 InChI InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H11,40,42,43,44,46,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69)/p-9/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1 C39H39N10O25P2 -9 Marvin 26.1 7 2026-09-18 +CPD-19661 InChIKey AGIBFKDQHBKZJS-BANWBAIDSA-E Marvin 26.1 7 2026-09-18 +CPD-19662 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H94O9P -1 Marvin 26.1 7 2026-09-18 +CPD-19662 InChI InChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 C46H94O9P -1 Marvin 26.1 7 2026-09-18 +CPD-19662 InChIKey BIVFMXPCWMONSY-XHQCNPPWSA-M Marvin 26.1 7 2026-09-18 +CPD-19664 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OCC[NH3+])OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C45H94NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-19664 InChI InChI=1S/C45H94NO7P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-32-50-35-44(36-53-54(48,49)52-34-31-46)51-33-30-45(10,47)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-44,47H,11-36,46H2,1-10H3,(H,48,49)/t39-,40-,41-,42-,43-,44+,45-/m1/s1 C45H94NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-19664 InChIKey VUKYXYWCFFKPMX-ARNVMZJBSA-N Marvin 26.1 7 2026-09-18 +CPD-19666 SMILE 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InChI=1S/C49H99O12P/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-58-33-42(34-60-62(56,57)61-48-46(53)44(51)43(50)45(52)47(48)54)59-32-30-49(10,55)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-48,50-55H,11-34H2,1-10H3,(H,56,57)/p-1/t37-,38-,39-,40-,41-,42+,43-,44-,45+,46-,47-,48-,49-/m1/s1 C49H98O12P -1 Marvin 26.1 7 2026-09-18 +CPD-19667 InChIKey BIMQTAPDDPVEMF-GDTUEYJVSA-M Marvin 26.1 7 2026-09-18 +CPD-19668 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H110NO15P 0 Marvin 26.1 7 2026-09-18 +CPD-19668 InChI InChI=1S/C55H110NO15P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-66-34-44(67-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4)35-68-72(64,65)71-54-52(63)50(61)49(60)51(62)53(54)70-55-46(56)48(59)47(58)45(33-57)69-55/h36-55,57-63H,11-35,56H2,1-10H3,(H,64,65)/t38-,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55-/m1/s1 C55H110NO15P 0 Marvin 26.1 7 2026-09-18 +CPD-19668 InChIKey BOYNQRHLLKMTHA-IWRKNVKKSA-N Marvin 26.1 7 2026-09-18 +CPD-19669 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C57H110NO16P -2 Marvin 26.1 7 2026-09-18 +CPD-19669 InChI InChI=1S/C57H112NO16P/c1-37(2)18-12-20-39(5)22-14-24-41(7)26-16-28-43(9)30-32-69-35-46(70-33-31-44(10)29-17-27-42(8)25-15-23-40(6)21-13-19-38(3)4)36-71-75(67,68)74-56-54(66)52(64)51(63)53(65)55(56)73-57-48(58-45(11)60)50(62)49(61)47(34-59)72-57/h37-44,46-57,59,61-66H,12-36H2,1-11H3,(H,58,60)(H,67,68)/p-2/t39-,40-,41-,42-,43-,44-,46+,47-,48+,49-,50+,51+,52+,53-,54-,55-,56+,57-/m1/s1 C57H110NO16P -2 Marvin 26.1 7 2026-09-18 +CPD-19669 InChIKey LYHPPUKKSPCPMA-WLZXSAQFSA-L Marvin 26.1 7 2026-09-18 +CPD-19670 SMILE CC(C)C[*]CCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C53H78O8 0 Marvin 26.1 7 2026-09-18 +CPD-19671 SMILE CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C59H90O8 0 Marvin 26.1 7 2026-09-18 +CPD-19671 InChI InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57?/m1/s1 C59H90O8 0 Marvin 26.1 7 2026-09-18 +CPD-19671 InChIKey HHINJQKIQDURLW-UKHFUHSISA-N Marvin 26.1 7 2026-09-18 +CPD-19672 SMILE CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C61H94O8 0 Marvin 26.1 7 2026-09-18 +CPD-19672 InChI InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59?/m1/s1 C61H94O8 0 Marvin 26.1 7 2026-09-18 +CPD-19672 InChIKey GUHDWRQBJQZYHJ-MLJONORXSA-N Marvin 26.1 7 2026-09-18 +CPD-19673 SMILE CC(C)CCCCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C63H98O8 0 Marvin 26.1 7 2026-09-18 +CPD-19673 InChI InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56-,58-,59+,60-,61?/m1/s1 C63H98O8 0 Marvin 26.1 7 2026-09-18 +CPD-19673 InChIKey NYTQKXXVJXMQSW-KSJJUONRSA-N Marvin 26.1 7 2026-09-18 +CPD-19674 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCC\C=C\CCCCCC C73H132O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19674 InChI 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OC[C@H](O)[C@H]1O[C@H](OC[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](O)(O[C@@H]4[C@H](O)CO)C([O-])=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)O[C@H]([C@@H](O)CO)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO[C@H]5OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C68H110O65P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19679 InChI InChI=1S/C68H116O65P2/c69-3-14(77)44-35(93)32(90)38(96)58(120-44)113-10-19(82)48-56(133-135(110,111)112)53(43(101)63(123-48)127-52-42(100)62(122-47(17(80)6-72)55(52)132-134(107,108)109)124-50-20(2-67(106,65(102)103)130-49(50)18(81)7-73)129-68(66(104)105)1-13(76)25(83)46(131-68)16(79)5-71)126-61-41(99)51(29(87)24(119-61)12-114-57-37(95)30(88)26(84)21(8-74)116-57)125-64-54(34(92)27(85)22(9-75)117-64)128-60-40(98)31(89)28(86)23(118-60)11-115-59-39(97)33(91)36(94)45(121-59)15(78)4-70/h13-64,69-101,106H,1-12H2,(H,102,103)(H,104,105)(H2,107,108,109)(H2,110,111,112)/p-6/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43+,44-,45?,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,67-,68-/m1/s1 C68H110O65P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19679 InChIKey TYIOILMMIYANOW-HVOLBWKXSA-H Marvin 26.1 7 2026-09-18 +CPD-19682 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H56O6 0 Marvin 26.1 7 2026-09-18 +CPD-19682 InChI InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-/m1/s1 C33H56O6 0 Marvin 26.1 7 2026-09-18 +CPD-19682 InChIKey FSMCJUNYLQOAIM-HUAQYVKVSA-N Marvin 26.1 7 2026-09-18 +CPD-19683 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O C30H50N3O21 0 Marvin 26.1 7 2026-09-18 +CPD-19684 SMILE CCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C12H26NO2 1 Marvin 26.1 7 2026-09-18 +CPD-19684 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1 C12H26NO2 1 Marvin 26.1 7 2026-09-18 +CPD-19684 InChIKey NCNKWPUJUUMFNR-VDTGWRSZSA-O Marvin 26.1 7 2026-09-18 +CPD-19686 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O C25H41N3O17 1 Marvin 26.1 7 2026-09-18 +CPD-19687 SMILE CC([O-])=N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O C15H20NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19687 InChI InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/p-1/t11-,12-,13-,14-,15-/m1/s1 C15H20NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19687 InChIKey SKOZFDIGKDPQBO-KJWHEZOQSA-M Marvin 26.1 7 2026-09-18 +CPD-19688 SMILE CC[C@H](C)[C@@H]1[NH+]=C(O)[C-](C(C)=O)C1=O C10H15NO3 0 Marvin 26.1 7 2026-09-18 +CPD-19688 InChI InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/p+1/t5-,8-/m0/s1 C10H15NO3 0 Marvin 26.1 7 2026-09-18 +CPD-19688 InChIKey RMVICHDKDSPVFL-XNCJUZBTSA-O Marvin 26.1 7 2026-09-18 +CPD-19689 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H50O9 0 Marvin 26.1 7 2026-09-18 +CPD-19689 InChI InChI=1S/C30H50O9/c1-15(4-9-24(34)39-28-27(37)26(36)25(35)22(14-31)38-28)19-7-8-20-18-6-5-16-12-17(32)10-11-29(16,2)21(18)13-23(33)30(19,20)3/h15-23,25-28,31-33,35-37H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O9 0 Marvin 26.1 7 2026-09-18 +CPD-19689 InChIKey LPVGHTWOGSYJGC-AAEPZSDASA-N Marvin 26.1 7 2026-09-18 +CPD-19690 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H50O9 0 Marvin 26.1 7 2026-09-18 +CPD-19690 InChI InChI=1S/C30H50O9/c1-15(4-7-23(34)39-28-27(37)26(36)25(35)22(14-31)38-28)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(32)12-16(29)13-21(24)33/h15-22,24-28,31-33,35-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O9 0 Marvin 26.1 7 2026-09-18 +CPD-19690 InChIKey BRTVMMVBEPKHFJ-QJQBQIMMSA-N Marvin 26.1 7 2026-09-18 +CPD-19691 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H50O10 0 Marvin 26.1 7 2026-09-18 +CPD-19691 InChI InChI=1S/C30H50O10/c1-14(4-7-23(35)40-28-27(38)26(37)25(36)21(13-31)39-28)17-5-6-18-24-19(12-22(34)30(17,18)3)29(2)9-8-16(32)10-15(29)11-20(24)33/h14-22,24-28,31-34,36-38H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21-,22+,24+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O10 0 Marvin 26.1 7 2026-09-18 +CPD-19691 InChIKey ACXJWSBMVQOROW-TVJXPAMASA-N Marvin 26.1 7 2026-09-18 +CPD-19692 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19692 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19692 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +CPD-19693 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19693 InChI InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-6/t8-,11-,14+,15-,16-,17+,18-,19-,21-/m1/s1 C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19693 InChIKey WAFROVLSXQEOIX-FMTQOTBGSA-H Marvin 26.1 7 2026-09-18 +CPD-19694 SMILE C[C@H]1OC(O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C13H17N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-19694 InChI InChI=1S/C13H20N2O8/c1-5-9(15-8(18)4-3-7(17)12(20)21)11(19)10(13(22)23-5)14-6(2)16/h5,9-11,13,19,22H,3-4H2,1-2H3,(H,14,16)(H,15,18)(H,20,21)/p-3/t5-,9+,10-,11+,13?/m1/s1 C13H17N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-19694 InChIKey MVJGLNHYZCBMLN-DDDNBPGNSA-K Marvin 26.1 7 2026-09-18 +CPD-19695 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C15H23N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19695 InChI InChI=1S/C15H25N3O15P2/c1-5-8(16)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(19)17-15(18)24/h2-3,5-6,8-14,20-23H,4,16H2,1H3,(H,25,26)(H,27,28)(H,17,19,24)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H23N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-19695 InChIKey HZXAVZMSVAEUFS-ABVWGUQPSA-L Marvin 26.1 7 2026-09-18 +CPD-19697 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19697 InChI InChI=1S/C20H29N3O19P2/c1-7-12(21-10(25)3-2-8(24)18(31)32)14(28)16(30)19(39-7)41-44(36,37)42-43(34,35)38-6-9-13(27)15(29)17(40-9)23-5-4-11(26)22-20(23)33/h4-5,7,9,12-17,19,27-30H,2-3,6H2,1H3,(H,21,25)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/p-5/t7-,9-,12+,13-,14+,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19697 InChIKey BEKACXKDEJMBLQ-VHPPXOPFSA-I Marvin 26.1 7 2026-09-18 +CPD-19698 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19698 InChI InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-6/t8-,11+,14-,15+,16+,17-,18+,19+,21+/m0/s1 C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 +CPD-19698 InChIKey WAFROVLSXQEOIX-XXUJKASMSA-H Marvin 26.1 7 2026-09-18 +CPD-19699 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C([O-])CCC(=O)C([O-])=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C19H22N3O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19699 InChI InChI=1S/C19H27N3O19P2/c23-8(17(30)31)1-2-10(24)20-7-5-37-18(15(29)12(7)26)40-43(35,36)41-42(33,34)38-6-9-13(27)14(28)16(39-9)22-4-3-11(25)21-19(22)32/h3-4,7,9,12-16,18,26-29H,1-2,5-6H2,(H,20,24)(H,30,31)(H,33,34)(H,35,36)(H,21,25,32)/p-5/t7-,9+,12-,13+,14+,15+,16+,18+/m0/s1 C19H22N3O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD-19699 InChIKey DLGCWDASRUJGOT-FOSRMHLYSA-I Marvin 26.1 7 2026-09-18 +CPD-19700 SMILE C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-19700 InChI InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-19700 InChIKey HUMHYXGDUOGHTG-HEZXSMHISA-M Marvin 26.1 7 2026-09-18 +CPD-19701 SMILE C[C@@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-18 +CPD-19701 InChI InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13+,14-,15+,16?,17+,18+/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 +CPD-19701 InChIKey XNBZPOHDTUWNMW-PZXCPTAESA-N Marvin 26.1 7 2026-09-18 +CPD-19703 SMILE C1C=NC=N1 C3H4N2 0 Marvin 26.1 7 2026-09-18 +CPD-19703 InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 C3H4N2 0 Marvin 26.1 7 2026-09-18 +CPD-19703 InChIKey LGRQUXHYJBFGTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19704 SMILE Cc1cn(C)c[nH+]1 C5H9N2 1 Marvin 26.1 7 2026-09-18 +CPD-19704 InChI InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3/p+1 C5H9N2 1 Marvin 26.1 7 2026-09-18 +CPD-19704 InChIKey BLHTXORQJNCSII-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-19705 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[C@@H]1OC(C)(C)[C@H]([C@@H](O)[C@H]1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 +CPD-19705 InChI InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 +CPD-19705 InChIKey DGGZCXUXASNDAC-QQNGCVSVSA-P Marvin 26.1 7 2026-09-18 +CPD-19706 SMILE [NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19706 InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19706 InChIKey ASYBZHICIMVQII-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 +CPD-19707 SMILE [O-]P([O-])(=O)OP([O-])(=O)OCC=C C3H5O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19707 InChI InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)/p-3 C3H5O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19707 InChIKey HGLAYHSJJRYIBI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-19709 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2c(Cl)cccc12)c1c[nH]c2c(Cl)cccc12 C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-19709 InChI InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32) C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-19709 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19710 SMILE CC1=C(CCC([O-])=O)/C(/N\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H37N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19710 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,36,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,31-16+,32-17+ C35H37N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19710 InChIKey LNLKRZRJLBQVMC-PTDANVBZSA-M Marvin 26.1 7 2026-09-18 +CPD-19711 SMILE [Fe++].Cc1cc2cc3[nH]c(cc4nc(cc5[nH]c(cc5C)cc1n2)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C30H28FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-19711 InChI InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; C30H28FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-19711 InChIKey KSKUTEJBGKKMSY-RWRCOHKGSA-L Marvin 26.1 7 2026-09-18 +CPD-19712 SMILE [Fe++].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3CC C34H36FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-19712 InChI InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H36FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-19712 InChIKey WUWYLLSATWGBJB-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +CPD-19713 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-19713 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b25-13-,26-14-,29-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-19713 InChIKey TXGRNAAVTFLEFF-IONLHYSMSA-K Marvin 26.1 7 2026-09-18 +CPD-19714 SMILE CC1C([O-])=NC(\C=C2/[NH+]=C(/C=C3\[N-]\C(=C/C4=NC(=O)C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)C(C=C)=C2C)=C1C=C C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-19714 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41,42,43)/p-3/b24-14- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-19714 InChIKey LTJDYHCOXKWPDD-OYKKKHCWSA-K Marvin 26.1 7 2026-09-18 +CPD-19715 SMILE CC1=C(C=C)\C(=C/C2=[NH+]/C(=C/C3N=C(C(=O)c4[nH]c(C=O)c(C=C)c4C)C(C)=C3CCC([O-])=O)/C(CCC([O-])=O)=C2C)N=C1[O-] C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19715 InChI InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19715 InChIKey RQEKUBKDCOYUDD-BKHCZYBLSA-L Marvin 26.1 7 2026-09-18 +CPD-19716 SMILE CC1=C(C=C)C([O-])=N\C1=C\C1=[NH+]\C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19716 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-19716 InChIKey FGIWERLBODFBEY-BKHCZYBLSA-L Marvin 26.1 7 2026-09-18 +CPD-19719 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c([o+]c5nc(cc1n2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC([O-])=O C33H31FeN4O5 1 Marvin 26.1 7 2026-09-18 +CPD-19719 InChI InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+2/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-; C33H31FeN4O5 1 Marvin 26.1 7 2026-09-18 +CPD-19719 InChIKey JFGVATQDLBFQRV-HPQJSUICSA-M Marvin 26.1 7 2026-09-18 +CPD-19720 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(c(C=C)c4C)c(O)c4nc(cc1n2)c(C=C)c4C)c(C)c3CCC([O-])=O C34H32FeN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-19720 InChI InChI=1S/C34H34N4O5.Fe/c1-7-20-19(6)32-34(43)33-21(8-2)16(3)26(37-33)13-24-17(4)22(9-11-30(39)40)28(35-24)15-29-23(10-12-31(41)42)18(5)25(36-29)14-27(20)38-32;/h7-8,13-15,35,37,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; C34H32FeN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-19720 InChIKey QPGQTUSOXCVFSH-CEPNNTPPSA-L Marvin 26.1 7 2026-09-18 +CPD-19721 SMILE [Fe+4].CC1=C(CCC([O-])=O)C(NC1=Cc1[nH]c(O)c(C=C)c1C)=CC1=[NH+]C(=CC2=NC(=O)C(C)=C2C=C)C(C)=C1CCC([O-])=O C33H33FeN4O6 3 Marvin 26.1 7 2026-09-18 +CPD-19721 InChI InChI=1S/C33H34N4O6.Fe/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34,36,43H,1-2,9-12H2,3-6H3,(H,38,39)(H,40,41);/q;+4/p-1 C33H33FeN4O6 3 Marvin 26.1 7 2026-09-18 +CPD-19721 InChIKey XXOITVGEWKPUBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19722 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-19722 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-14+,29-15+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-19722 InChIKey MNGDAXJRPWAIKA-MGYGENIDSA-J Marvin 26.1 7 2026-09-18 +CPD-19723 SMILE O[C@@H]1C([O-])=C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19724 SMILE OC1=C([O-])C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19725 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19725 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19725 InChIKey GMICVRNSOOSANN-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +CPD-19726 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19726 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19726 InChIKey YAAGNRWEJSZFLV-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +CPD-19727 SMILE [O-]C(=O)C[C@H]1CCC(=O)[C@@H]1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 +CPD-19727 InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-/t9-,10-/m1/s1 C12H16O7S -2 Marvin 26.1 7 2026-09-18 +CPD-19727 InChIKey MLUJBNROAVANKK-BSANDHCLSA-L Marvin 26.1 7 2026-09-18 +CPD-19728 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=NC2(CC2)C([O-])=O)CCC1=O C16H21NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-19728 InChI InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-2/b4-3-/t11-,12-/m1/s1 C16H21NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-19728 InChIKey TVRBFBSVUYCAKT-OPVGQWETSA-L Marvin 26.1 7 2026-09-18 +CPD-19730 SMILE [O-]C(=O)C(Cl)C1OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19730 InChI InChI=1S/C6H4Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1,3-4H,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19730 InChIKey CQADNSGGFXZZFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19731 SMILE [O-]C(=O)CC(=O)CC(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19731 InChI InChI=1S/C6H7ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h4H,1-2H2,(H,9,10)(H,11,12)/p-2 C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19731 InChIKey AGYBQSPDIOHNKV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-19732 SMILE [O-]C(=O)C(Cl)CC(=O)C(Cl)C([O-])=O C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-19732 InChI InChI=1S/C6H6Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h2,4H,1H2,(H,10,11)(H,12,13)/p-2 C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-19732 InChIKey LCFJCOJXWUVGNY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-19733 SMILE O\C(\C=C/C([O-])=O)=C(/Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19733 InChI InChI=1S/C6H5ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-2,8H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19733 InChIKey KHWHQPFTGLTZEN-NWJCXACMSA-L Marvin 26.1 7 2026-09-18 +CPD-19734 SMILE OC(\C=C/C([O-])=O)C(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19734 InChI InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-3,5,8H,(H,9,10)(H,11,12)/p-2/b2-1- C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19734 InChIKey MMZKOYLBMYQCEQ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +CPD-19735 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +CPD-19735 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +CPD-19735 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 +CPD-19737 SMILE CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C10H19NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19737 InChI InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1 C10H19NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19737 InChIKey UFAHZIUFPNSHSL-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +CPD-19738 SMILE CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19738 InChI InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 C11H21NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19738 InChIKey QWYFHHGCZUCMBN-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD-19739 SMILE CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C13H25NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19739 InChI InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 C13H25NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19739 InChIKey VVPRQWTYSNDTEA-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +CPD-19740 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H41NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19740 InChI InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 C21H41NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19740 InChIKey PSHXNVGSVNEJBD-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +CPD-19741 SMILE CCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C17H33NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19741 InChI InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1 C17H33NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19741 InChIKey LZOSYCMHQXPBFU-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 +CPD-19742 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H49NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19742 InChI InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1 C25H49NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19742 InChIKey FNPHNLNTJNMAEE-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 +CPD-19743 SMILE CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C19H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19743 InChI InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 C19H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-19743 InChIKey FUJLYHJROOYKRA-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 +CPD-19745 SMILE [O-]P([O-])(=O)OCC=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-19745 InChI InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 +CPD-19745 InChIKey LSAQVYAXNBXMMR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-19746 SMILE [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC=O C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 +CPD-19746 InChI InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)/p-4 C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 +CPD-19746 InChIKey YCHNXNZRJSWRAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD-19747 SMILE CC([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-19747 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-19747 InChIKey CCSDHAPTHIKZLY-RMNRSTNRSA-J Marvin 26.1 7 2026-09-18 +CPD-19749 SMILE OCc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19749 InChI InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19749 InChIKey MGMNPSAERQZUIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19751 SMILE O=Cc1ccccn1 C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-19751 InChI InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-19751 InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19752 SMILE Oc1ccc(F)cc1O C6H5FO2 0 Marvin 26.1 7 2026-09-18 +CPD-19752 InChI InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-18 +CPD-19752 InChIKey NFWGQJUHSAGJBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19753 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19753 InChI InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19753 InChIKey KYQCXUMVJGMDNG-SHUUEZRQSA-M Marvin 26.1 7 2026-09-18 +CPD-19754 SMILE N[C@@H](C[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-19754 InChI InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t4-,5-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-19754 InChIKey XYQHCOGLGSNTNV-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +CPD-19755 SMILE CC1=[NH+]C[C@H](O)[C@H](N1)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-19755 InChI InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-19755 InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +CPD-19757 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19757 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19757 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-19758 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 +CPD-19758 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 +CPD-19758 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-19759 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C(O)O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-19760 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(O)ccc1O)C([O-])=NCC([O-])=O)C([O-])=O C16H18N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD-19760 InChI InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H18N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD-19760 InChIKey PBSYQNUIZQXWAE-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 +CPD-19761 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)cc(Cl)c(O)c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H16Cl2N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD-19761 InChI InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/p-3/t7-,8-/m0/s1 C16H16Cl2N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD-19761 InChIKey MGSQNPUEAQIQMC-YUMQZZPRSA-K Marvin 26.1 7 2026-09-18 +CPD-19762 SMILE ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O C6Cl4O2 0 Marvin 26.1 7 2026-09-18 +CPD-19762 InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C6Cl4O2 0 Marvin 26.1 7 2026-09-18 +CPD-19762 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19763 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)c(Cl)c(Cl)c([O-])c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-19763 InChI InChI=1S/C16H18Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/p-4/t5-,6-/m0/s1 C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-19763 InChIKey RIPJWLIETNNYEK-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 +CPD-19764 SMILE [Ni+].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-18 +CPD-19764 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+1/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-18 +CPD-19764 InChIKey AQKNWPKYGAYOKW-KSSXDADGSA-I Marvin 26.1 7 2026-09-18 +CPD-19766 SMILE [Ni+4].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-18 +CPD-19766 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+4/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-18 +CPD-19766 InChIKey XRQHVGHRNYFUQS-KSSXDADGSA-I Marvin 26.1 7 2026-09-18 +CPD-19767 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(C(O)O):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H39MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19768 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19769 SMILE CCC1:C(C(O)O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H37MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19770 SMILE CCCC1:C(C(O)O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H41MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19771 SMILE COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19771 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19771 InChIKey ABSDACFLIMOXJY-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +CPD-19772 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19772 InChI InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19772 InChIKey YXWQTVWJNHKSCC-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +CPD-19773 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19773 InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19773 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +CPD-19774 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19774 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-19774 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +CPD-19775 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-19775 InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-19775 InChIKey LPYHVHPIAQUIOP-PRYGPKJJSA-L Marvin 26.1 7 2026-09-18 +CPD-19776 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C(O)O C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 +CPD-19776 InChI InChI=1S/C49H60N4O7.Fe/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37;/h9,13,15,17,23-26,44,49,51,53-54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58);/q;+2/p-2/b28-15+,29-17+,36-23-,37-24-,38-25-,39-23-,40-26-,41-26-,42-24-,43-25-;/t44-;/m0./s1 C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 +CPD-19776 InChIKey CTAHAJIUEXOQNA-JEZRNDINSA-L Marvin 26.1 7 2026-09-18 +CPD-19778 SMILE [NH3+]\C(=C/C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD-19778 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1-,5-2- C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD-19778 InChIKey YEIFVAPTZWXPNE-LOQMQEDUSA-N Marvin 26.1 7 2026-09-18 +CPD-19779 SMILE [NH3+]\C(=C/C=C(\Cl)C([O-])=O)C([O-])=O C6H5ClNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-19779 InChI InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)/p-1/b3-1-,4-2- C6H5ClNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-19779 InChIKey KNAXVHYDFDBJMN-CCAGOZQPSA-M Marvin 26.1 7 2026-09-18 +CPD-19780 SMILE O\C(=C/C=C(\Cl)C([O-])=O)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19780 InChI InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2,8H,(H,9,10)(H,11,12)/p-2/b3-1-,4-2- C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19780 InChIKey NQNIOZLUWJONON-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 +CPD-19781 SMILE [O-]C(=O)C(Cl)\C=C\C(=O)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19781 InChI InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/b2-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19781 InChIKey QHFMOLUZUANZPU-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +CPD-19782 SMILE [O-]C(=O)C(=O)\C=C\CCl C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-19782 InChI InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1+ C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-19782 InChIKey SPEALOOYOUHCOT-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +CPD-19784 SMILE CCC(C)C(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-19784 InChI InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-19784 InChIKey ASABIRFQGVWRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19785 SMILE CCC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19785 InChI InChI=1S/C16H22O4/c1-5-10(4)15(19)14-13(18)8-12(17)11(16(14)20)7-6-9(2)3/h6,8,10,17-18,20H,5,7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19785 InChIKey KYHKDOKSARWIDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19786 SMILE Oc1cc(O)c(C([*])=O)c(O)c1 C7H5O4 0 Marvin 26.1 7 2026-09-18 +CPD-19787 SMILE CC(C)=CCc1c(O)cc(O)c(C([*])=O)c1O C12H13O4 0 Marvin 26.1 7 2026-09-18 +CPD-19788 SMILE CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C([*])=O)c1O C17H21O4 0 Marvin 26.1 7 2026-09-18 +CPD-19789 SMILE CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C21H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-19789 InChI InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-19789 InChIKey VXESUOYBWMDWCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19790 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19790 InChI InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19790 InChIKey QXPOWGXRDUFAQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19791 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O C21H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19791 InChI InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/p-1/t14?,21-/m1/s1 C21H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19791 InChIKey LDXMPKMQIKGJFN-OKKPIIHCSA-M Marvin 26.1 7 2026-09-18 +CPD-19792 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1O C46H70O2 0 Marvin 26.1 7 2026-09-18 +CPD-19792 InChI InChI=1S/C46H70O2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,47-48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C46H70O2 0 Marvin 26.1 7 2026-09-18 +CPD-19792 InChIKey RFUXBANISHMTPU-LQOKPSQISA-N Marvin 26.1 7 2026-09-18 +CPD-19793 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C95H160N3O45P6 -6 Marvin 26.1 7 2026-09-18 +CPD-19794 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C C28H47O9S -1 Marvin 26.1 7 2026-09-18 +CPD-19794 InChI InChI=1S/C28H48O9S/c1-14(2)15(3)24(31)25(37-38(33,34)35)16(4)18-7-8-19-17-13-36-26(32)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17?,18?,19-,20?,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H47O9S -1 Marvin 26.1 7 2026-09-18 +CPD-19794 InChIKey MDJSEODEPHDJBE-XZDDVQLQSA-M Marvin 26.1 7 2026-09-18 +CPD-19795 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H47O8S -1 Marvin 26.1 7 2026-09-18 +CPD-19795 InChI InChI=1S/C28H48O8S/c1-14(2)15(3)25(32)26(36-37(33,34)35)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-32H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H47O8S -1 Marvin 26.1 7 2026-09-18 +CPD-19795 InChIKey JMSXZQCXTAJBSO-YLNAYWRASA-M Marvin 26.1 7 2026-09-18 +CPD-19796 SMILE CCCCCCCC\C=C/CC([O-])=O C12H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19796 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/p-1/b10-9- C12H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19796 InChIKey XZJZNZATFHOMSJ-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-19798 SMILE CC1=C(CCC([O-])=O)\C(NC1Cc1[nH]cc(C=C)c1C)=C/c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19798 InChI InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,16-18,29,36,38-39H,1-3,11-15H2,4-7H3,(H,40,41)(H,42,43)/p-1/b31-16+,32-17+ C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19798 InChIKey JWRJODNBRXZWSO-LCTMICICSA-M Marvin 26.1 7 2026-09-18 +CPD-19799 SMILE CC1=C(CCC([O-])=O)/C(/[NH2+]\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(CC2N=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19799 InChI InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15,17-18,31,36,38-39H,1-3,11-14,16H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,32-17+ C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 +CPD-19799 InChIKey JHTJQUVCSJWHQR-OABSBMLDSA-M Marvin 26.1 7 2026-09-18 +CPD-198 SMILE [O-]C(=O)CC[C@H](NC(=O)CCCCCCCCCCCC[*])C([O-])=O C18H30NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19800 SMILE Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1 C19H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-19800 InChI InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19+/m0/s1 C19H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-19800 InChIKey CGEORJKFOZSMEZ-MBZVMHRFSA-N Marvin 26.1 7 2026-09-18 +CPD-19801 SMILE Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(O)c(O)c1 C18H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-19801 InChI InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1 C18H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-19801 InChIKey OQSOTSIYXPYTRE-YDOWWZDFSA-N Marvin 26.1 7 2026-09-18 +CPD-19802 SMILE C1Oc2ccc(cc2O1)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2OCOc2c1 C20H18O6 0 Marvin 26.1 7 2026-09-18 +CPD-19802 InChI 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InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 C30H26O12 0 Marvin 26.1 7 2026-09-18 +CPD-1981 InChIKey XFZJEEAOWLFHDH-NFJBMHMQSA-N Marvin 26.1 7 2026-09-18 +CPD-19810 SMILE COc1ccc(\C=C\C(=O)c2c(O)c(CC=C(C)C)c(O)cc2OC)cc1 C22H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-19810 InChI InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/b12-8+ C22H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-19810 InChIKey HOOCUUOYPZNVKX-XYOKQWHBSA-N Marvin 26.1 7 2026-09-18 +CPD-19811 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)[C@H]1C\C=C/CC=O)C([O-])=O C18H25NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19811 InChI InChI=1S/C18H27NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,10,12-14,17H,3,6-9,11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14-,17-/m0/s1 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InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16-,17+,18+/m1/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-19817 InChIKey BYYWRCJZFSTRMQ-JNPKKTEJSA-L Marvin 26.1 7 2026-09-18 +CPD-19818 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19818 InChI InChI=1S/C21H27NO5/c23-12-6-2-5-9-17-16(10-11-19(17)24)14-20(25)22-18(21(26)27)13-15-7-3-1-4-8-15/h1-5,7-8,16-18,23H,6,9-14H2,(H,22,25)(H,26,27)/p-2/b5-2-/t16-,17+,18+/m1/s1 C21H25NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19818 InChIKey VDKUVTCFUXVZCC-QLAVEODCSA-L Marvin 26.1 7 2026-09-18 +CPD-19819 SMILE [O-]C(C[C@H]1CCC(=O)[C@H]1C\C=C/CC=O)=N[C@@H](Cc1ccccc1)C([O-])=O C21H23NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19819 InChI InChI=1S/C21H25NO5/c23-12-6-2-5-9-17-16(10-11-19(17)24)14-20(25)22-18(21(26)27)13-15-7-3-1-4-8-15/h1-5,7-8,12,16-18H,6,9-11,13-14H2,(H,22,25)(H,26,27)/p-2/b5-2-/t16-,17+,18+/m1/s1 C21H23NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-19819 InChIKey FPGMVYIZWKAKJH-QLAVEODCSA-L Marvin 26.1 7 2026-09-18 +CPD-19820 SMILE [O-]C(=O)C\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H22NO6 -3 Marvin 26.1 7 2026-09-18 +CPD-19820 InChI InChI=1S/C21H25NO6/c23-18-11-10-15(16(18)8-4-5-9-20(25)26)13-19(24)22-17(21(27)28)12-14-6-2-1-3-7-14/h1-7,15-17H,8-13H2,(H,22,24)(H,25,26)(H,27,28)/p-3/b5-4-/t15-,16+,17+/m1/s1 C21H22NO6 -3 Marvin 26.1 7 2026-09-18 +CPD-19820 InChIKey SOQZLZUNCQKWIW-JTWDDWRCSA-K Marvin 26.1 7 2026-09-18 +CPD-19821 SMILE OCC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-19822 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C=CC(=O)Oc12 C19H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-19822 InChI InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3/b14-7+ C19H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-19822 InChIKey QPMKRRUDQIKGNH-VGOFMYFVSA-N Marvin 26.1 7 2026-09-18 +CPD-19823 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)c(O)cc2C=CC(=O)Oc12 C19H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19823 InChI InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-9-15-18(22)16(20)11-14-8-10-17(21)23-19(14)15/h5,7-8,10-11,20,22H,4,6,9H2,1-3H3/b13-7+ C19H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19823 InChIKey UFGRMMQWQBIHJB-NTUHNPAUSA-N Marvin 26.1 7 2026-09-18 +CPD-19824 SMILE Oc1cc(O)c2C=CC(=O)Oc2c1 C9H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-19824 InChI InChI=1S/C9H6O4/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4,10-11H C9H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-19824 InChIKey KIQQFVJHWNCGAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19825 SMILE COc1cc(O)cc2OC(=O)C=Cc12 C10H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-19825 InChI InChI=1S/C10H8O4/c1-13-8-4-6(11)5-9-7(8)2-3-10(12)14-9/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-19825 InChIKey IFIRYJJHHOCCHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19826 SMILE CC(=O)CCC([NH3+])C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-19826 InChI InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-19826 InChIKey KSIJECNNZVKMJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19827 SMILE CC1=NC(CC1)C([O-])=O C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-19827 InChI InChI=1S/C6H9NO2/c1-4-2-3-5(7-4)6(8)9/h5H,2-3H2,1H3,(H,8,9)/p-1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-19827 InChIKey KPVXTRPRSOUYMZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19828 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO C6H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-19828 InChI InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5-,6-/m0/s1 C6H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-19828 InChIKey SKCKOFZKJLZSFA-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C28H49N8O17P3S/c1-15(2)9-16(29)10-19(38)57-8-7-31-18(37)5-6-32-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)36-14-35-20-24(30)33-13-34-25(20)36/h13-17,21-23,27,39-40H,5-12,29H2,1-4H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16?,17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-19831 InChIKey WARUUWYLOUYHGR-FPVIQYCMSA-J Marvin 26.1 7 2026-09-18 +CPD-19832 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([NH3+])c1ccccc1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-19832 InChI InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-19832 InChIKey SUUAAMNYLVZHRN-NVQRUNIKSA-J Marvin 26.1 7 2026-09-18 +CPD-19833 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)N=C([O-])C3=Nc2cc1C C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19833 InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 +CPD-19833 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M Marvin 26.1 7 2026-09-18 +CPD-19834 SMILE CNc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C C17H21N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-19834 InChI InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1 C17H21N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-19834 InChIKey PWZSYWZSTDXLFL-SCRDCRAPSA-N Marvin 26.1 7 2026-09-18 +CPD-19835 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-19835 InChI InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-19835 InChIKey BZHBNLOEUZEUOA-LOWVWBTDSA-N Marvin 26.1 7 2026-09-18 +CPD-19836 SMILE CC1=CC2=NC3=C(N=C([O-])NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C2=CC1=N C16H17N5O9P -3 Marvin 26.1 7 2026-09-18 +CPD-19836 InChI InChI=1S/C16H20N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,17,22-24H,4-5H2,1H3,(H2,27,28,29)(H2,19,20,25,26)/p-3/t10-,11+,13-/m0/s1 C16H17N5O9P -3 Marvin 26.1 7 2026-09-18 +CPD-19836 InChIKey OABLLKNMYBQIBJ-LOWVWBTDSA-K Marvin 26.1 7 2026-09-18 +CPD-19837 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C([O-])=O C17H15N4O11P -4 Marvin 26.1 7 2026-09-18 +CPD-19837 InChI InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/p-4/t10-,11+,13-/m0/s1 C17H15N4O11P -4 Marvin 26.1 7 2026-09-18 +CPD-19837 InChIKey IJHPVGHUQIMRPT-LOWVWBTDSA-J Marvin 26.1 7 2026-09-18 +CPD-19838 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C=O C17H16N4O10P -3 Marvin 26.1 7 2026-09-18 +CPD-19838 InChI InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H,20,26,27)(H2,28,29,30)/p-3/t11-,12+,14-/m0/s1 C17H16N4O10P -3 Marvin 26.1 7 2026-09-18 +CPD-19838 InChIKey OBDNCYQECBSXQY-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +CPD-19839 SMILE CN(C)c1cc2[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c3[N-]C(=O)N=C([O-])c3nc2cc1C C18H21N5O9P -3 Marvin 26.1 7 2026-09-18 +CPD-19839 InChI InChI=1S/C18H24N5O9P/c1-8-4-9-11(5-10(8)22(2)3)23(16-14(19-9)17(27)21-18(28)20-16)6-12(24)15(26)13(25)7-32-33(29,30)31/h4-5,12-13,15,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,29,30,31)/p-3/t12-,13+,15-/m0/s1 C18H21N5O9P -3 Marvin 26.1 7 2026-09-18 +CPD-19839 InChIKey LHWABZZSVDZYSV-GUTXKFCHSA-K Marvin 26.1 7 2026-09-18 +CPD-19840 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)C3=NC(=O)N=C([O-])C3=Nc2cc1C C28H33N10O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19840 InChI InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H5,29,30,31,35,44,45,46,47,48,49)/p-3/t15-,16+,17+,20-,21+,22+,27+/m0/s1 C28H33N10O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-19840 InChIKey MHLHGXADKUHZGN-MZWSMYJRSA-K Marvin 26.1 7 2026-09-18 +CPD-19841 SMILE OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-19841 InChI InChI=1S/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-19841 InChIKey DBXNZGWNBVNDSO-KODRXGBYSA-N Marvin 26.1 7 2026-09-18 +CPD-19842 SMILE OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-19842 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-19842 InChIKey PMMURAAUARKVCB-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 +CPD-19843 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-19843 InChI InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-19843 InChIKey HAMLBJAJFRKXHQ-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 +CPD-19844 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C52H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-19844 InChI InChI=1S/C52H74O2/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)36-37-48-47(11)51(53)50-46(10)34-19-35-49(50)52(48)54/h19-20,22,24,26,28,30,32,34-36H,12-18,21,23,25,27,29,31,33,37H2,1-11H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C52H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-19844 InChIKey MVBVGCVNFXSHFK-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 +CPD-19845 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2c(C)cccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-19845 InChI InChI=1S/C51H72O2/c1-38(2)19-11-20-39(3)21-12-22-40(4)23-13-24-41(5)25-14-26-42(6)27-15-28-43(7)29-16-30-44(8)31-17-32-45(9)35-36-47-37-49(52)50-46(10)33-18-34-48(50)51(47)53/h18-19,21,23,25,27,29,31,33-35,37H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C51H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-19845 InChIKey VAZGZNSTDVNWLR-AENDIINCSA-N Marvin 26.1 7 2026-09-18 +CPD-19846 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COc1ccc2nc3ccccc3nc2c1 C37H48N2O 0 Marvin 26.1 7 2026-09-18 +CPD-19846 InChI InChI=1S/C37H48N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+ C37H48N2O 0 Marvin 26.1 7 2026-09-18 +CPD-19846 InChIKey AOZDZCJPOWENSD-QVNVCYKHSA-N Marvin 26.1 7 2026-09-18 +CPD-19847 SMILE CC([O-])=NCCC[C@H]([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19847 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19847 InChIKey MBZWIPOSTWTKSV-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-19848 SMILE CCCCCCCCCCCCCCCC(=O)OCC C18H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-19848 InChI InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 C18H36O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26(28(29)30-27)24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3 C28H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-19851 InChIKey AIWXFDRAKAMVRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19852 SMILE CCCCCCCCCCCCC\C=C/CCCCCCCCCCCC C27H54 0 Marvin 26.1 7 2026-09-18 +CPD-19852 InChI InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27H,3-24,26H2,1-2H3/b27-25- C27H54 0 Marvin 26.1 7 2026-09-18 +CPD-19852 InChIKey CXWCGEWKUWAPOE-RFBIWTDZSA-N Marvin 26.1 7 2026-09-18 +CPD-19853 SMILE [O-]C(=O)[C@H]([*])C([*])=O C3HO3 -1 Marvin 26.1 7 2026-09-18 +CPD-19854 SMILE [*][C@@H]1OC(=O)[C@@H]1[*] C3H2O2 0 Marvin 26.1 7 2026-09-18 +CPD-19856 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)[C@@H](C\C=C/C\C=C/C\C=C/C\C=C/CC)C([O-])=O C32H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19856 InChI InChI=1S/C32H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30-31,33H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-,31+/m1/s1 C32H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19856 InChIKey VRTOSMGCYQNQPI-FETXGDSMSA-M Marvin 26.1 7 2026-09-18 +CPD-19857 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H]1[C@@H](C\C=C/C\C=C/C\C=C/C\C=C/CC)OC1=O C32H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-19857 InChI InChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1 C32H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-19857 InChIKey PZCUTGRKZOCYKQ-LVGWDGPUSA-N Marvin 26.1 7 2026-09-18 +CPD-19858 SMILE CCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCC)C([O-])=O C24H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19858 InChI InChI=1S/C24H48O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22-23,25H,3-21H2,1-2H3,(H,26,27)/p-1/t22-,23+/m1/s1 C24H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19858 InChIKey NRUVALJAGRJLKU-PKTZIBPZSA-M Marvin 26.1 7 2026-09-18 +CPD-19859 SMILE CCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCC)C([O-])=O C24H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19859 InChI InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,26,27)/p-1/t22-/m1/s1 C24H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19859 InChIKey LZCSGXIVRQXJNJ-JOCHJYFZSA-M Marvin 26.1 7 2026-09-18 +CPD-19860 SMILE CCCCCCCCCC(=O)[C@@H](CCCCCCCC)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19860 InChI InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)/p-1/t18-/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19860 InChIKey HLODEQZJGCMBLR-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 +CPD-19861 SMILE CCCCCCCC(=O)[C@@H](CCCCCC)C([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19861 InChI InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,19)/p-1/t14-/m1/s1 C16H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19861 InChIKey UVCZASASCDVJMK-CQSZACIVSA-M Marvin 26.1 7 2026-09-18 +CPD-19863 SMILE CCCCCCCCC[C@H](O)[C@@H](CCCCCCCC)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19863 InChI InChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18-19,21H,3-17H2,1-2H3,(H,22,23)/p-1/t18-,19+/m1/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19863 InChIKey SYPCTBMHEYNMIU-MOPGFXCFSA-M Marvin 26.1 7 2026-09-18 +CPD-19864 SMILE CCCCCCC[C@H](O)[C@@H](CCCCCC)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19864 InChI InChI=1S/C16H32O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14-15,17H,3-13H2,1-2H3,(H,18,19)/p-1/t14-,15+/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19864 InChIKey MAJPNCZLAWPPTG-CABCVRRESA-M Marvin 26.1 7 2026-09-18 +CPD-19866 SMILE CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=C[O-] C29H52NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-19866 InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/p-1/t24-,25-,26-,27-/m0/s1 C29H52NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-19866 InChIKey AHLBNYSZXLDEJQ-FWEHEUNISA-M Marvin 26.1 7 2026-09-18 +CPD-19868 SMILE CCCCCCCCCCCC1OC(=O)C1CCCCCCCCCC C24H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-19868 InChI InChI=1S/C24H46O2/c1-3-5-7-9-11-13-15-17-19-21-23-22(24(25)26-23)20-18-16-14-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3 C24H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-19868 InChIKey QDVYKQXNQLEOKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19869 SMILE CCCCCCCCCC1OC(=O)C1CCCCCCCC C20H38O2 0 Marvin 26.1 7 2026-09-18 +CPD-19869 InChI InChI=1S/C20H38O2/c1-3-5-7-9-11-13-15-17-19-18(20(21)22-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3 C20H38O2 0 Marvin 26.1 7 2026-09-18 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CCCCCCC\C=C/CCCCCC C15H30 0 Marvin 26.1 7 2026-09-18 +CPD-19873 InChI InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13- C15H30 0 Marvin 26.1 7 2026-09-18 +CPD-19873 InChIKey ZXFYKYSBFXNVIG-SQFISAMPSA-N Marvin 26.1 7 2026-09-18 +CPD-19874 SMILE CC(C)(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19874 InChI InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-19874 InChIKey FCMKBHDFOPWWQK-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +CPD-19875 SMILE CC(C)(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19875 InChI InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-19875 InChIKey IUGYQRQAERSCNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19876 SMILE OC[C@@H](O)[C@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19876 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19876 InChIKey JPIJQSOTBSSVTP-GBXIJSLDSA-M Marvin 26.1 7 2026-09-18 +CPD-19877 SMILE OC[C@@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19877 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3-/m1/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19877 InChIKey JPIJQSOTBSSVTP-PWNYCUMCSA-M Marvin 26.1 7 2026-09-18 +CPD-19879 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-18 +CPD-19879 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3+/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-18 +CPD-19879 InChIKey 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Marvin 26.1 7 2026-09-18 +CPD-19883 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19883 InChIKey CODPBKJMVNZFKR-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +CPD-19884 SMILE OCC(=O)[C@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19884 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-19884 InChIKey SCSGVVIUUUPOOJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-19886 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C23H36O23P -1 Marvin 26.1 7 2026-09-18 +CPD-19888 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19888 InChI InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19888 InChIKey SVSJADIUUOOBST-CMPLNLGQSA-L Marvin 26.1 7 2026-09-18 +CPD-19889 SMILE CC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19889 InChI InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-18 +CPD-19889 InChIKey YBTPRHSACHYWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-19890 SMILE CC(C)CCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C13H21O8P -2 Marvin 26.1 7 2026-09-18 +CPD-19890 InChI InChI=1S/C13H23O8P/c1-10(2)5-3-4-6-11(14)7-13(16)20-8-12(15)9-21-22(17,18)19/h10H,3-9H2,1-2H3,(H2,17,18,19)/p-2 C13H21O8P -2 Marvin 26.1 7 2026-09-18 +CPD-19890 InChIKey WVUQZUGRTYRNNL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-19891 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19891 InChI InChI=1S/C21H24N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,17,25H,3,10-13H2,1-2H3/p+1/t17-,19-,20-,21+/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19891 InChIKey DZPMBJHSZPWWDS-ZIBCJSCZSA-O Marvin 26.1 7 2026-09-18 +CPD-19892 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-19892 InChI InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-19892 InChIKey ADHQBWGHPFFYKI-JKLQHZFJSA-O Marvin 26.1 7 2026-09-18 +CPD-19893 SMILE CC[C@@]12CC3(OC33Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-19893 InChI InChI=1S/C22H26N2O4/c1-4-19-8-5-10-24-11-9-20(17(19)24)15-7-6-14(26-2)12-16(15)23-22(20)21(13-19,28-22)18(25)27-3/h5-8,12,17,23H,4,9-11,13H2,1-3H3/p+1/t17-,19-,20+,21?,22?/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-19893 InChIKey BOHJHCDMBHKGFD-OGQGWYMCSA-O Marvin 26.1 7 2026-09-18 +CPD-19894 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-18 +CPD-19894 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-18 +CPD-19894 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 +CPD-19895 SMILE CC[C@]12C=CC[NH+]3CC[C@]4(C(N(C)c5ccccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C24H31N2O5 1 Marvin 26.1 7 2026-09-18 +CPD-19895 InChI InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3/p+1/t18-,19?,20+,22+,23+,24-/m0/s1 C24H31N2O5 1 Marvin 26.1 7 2026-09-18 +CPD-19895 InChIKey SASWULSUPROHRT-LZUIEUJZSA-O Marvin 26.1 7 2026-09-18 +CPD-19897 SMILE CC[C@@]12C[C@@](O)(C3N(C)c4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19897 InChI InChI=1S/C22H28N2O3/c1-4-20-10-7-12-24-13-11-21(17(20)24)15-8-5-6-9-16(15)23(2)18(21)22(26,14-20)19(25)27-3/h5-10,17-18,26H,4,11-14H2,1-3H3/p+1/t17-,18?,20-,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19897 InChIKey VCANAWRETHJMLW-CTILAWNOSA-O Marvin 26.1 7 2026-09-18 +CPD-19898 SMILE CC[C@@]12C[C@@](O)(C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19898 InChI InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16?,17-,19-,20-,21+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-19898 InChIKey GITWMSHGVHCOTC-LWKDCUQFSA-O Marvin 26.1 7 2026-09-18 +CPD-19899 SMILE CC[C@]12C=CC[NH+]3CC[C@]4(C(N(C)c5ccccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-19899 InChI InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/p+1/t16-,17?,18+,20+,21+,22-/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-19899 InChIKey HVBGZKVTJLINJW-AZNOBPCBSA-O Marvin 26.1 7 2026-09-18 +CPD-199 SMILE CC(C)C[C@H](N=C([O-])OCc1ccccc1)C([O-])=O C14H17NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-199 InChI InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-2/t12-/m0/s1 C14H17NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-199 InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 +CPD-19905 SMILE CCC(C)(O)C(=O)CCCCC1OC(=O)C=C1 C13H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-19905 InChI InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10?,13-/m1/s1 C13H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-19905 InChIKey UOBYXVHBYDUQMN-JLOHTSLTSA-N Marvin 26.1 7 2026-09-18 +CPD-19906 SMILE CC(C)CCC[C@@H](O)[C@@H]1[C@@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19906 InChI InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m0/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19906 InChIKey MZARLLPKPUWXEX-AXFHLTTASA-N Marvin 26.1 7 2026-09-18 +CPD-19907 SMILE CC(C)CCC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19907 InChI InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19907 InChIKey MZARLLPKPUWXEX-OUAUKWLOSA-N Marvin 26.1 7 2026-09-18 +CPD-19908 SMILE CCC(C)CC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19908 InChI InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t8?,9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19908 InChIKey LOMGRMLVVBQVNJ-HUAZRZQGSA-N Marvin 26.1 7 2026-09-18 +CPD-19909 SMILE CCCCC[C@H](O)[C@H]1[C@H](CO)COC1=O C11H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-19909 InChI InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10-/m1/s1 C11H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-19909 InChIKey ONFPUQOPHZOEKF-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +CPD-19910 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 +CPD-19910 InChI InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/p-3/t25-,29-,30+,31+,32+,34+,35+/m1/s1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 +CPD-19910 InChIKey FEPMHVLSLDOMQC-IYPFLVAKSA-K Marvin 26.1 7 2026-09-18 +CPD-19911 SMILE CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\C\N=C(\O)/C=C/[C@H]1C)n2 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-19911 InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-19911 InChIKey DAIKHDNSXMZDCU-FQTGFAPKSA-N Marvin 26.1 7 2026-09-18 +CPD-19912 SMILE CCCCCC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19912 InChI InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-19912 InChIKey JWZVDINGVWOBKH-OUAUKWLOSA-N Marvin 26.1 7 2026-09-18 +CPD-19914 SMILE CC(C)CC[C@H](O)[C@H]1[C@H](CO)COC1=O C11H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-19914 InChI InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m1/s1 C11H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-19914 InChIKey XFLPHFRVXZHTDQ-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 +CPD-19915 SMILE CCC[C@@H](O)[C@H]1[C@H](CO)COC1=O C9H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-19915 InChI InChI=1S/C9H16O4/c1-2-3-7(11)8-6(4-10)5-13-9(8)12/h6-8,10-11H,2-5H2,1H3/t6-,7-,8-/m1/s1 C9H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-19915 InChIKey QXCJMSMGYHDDLQ-BWZBUEFSSA-N Marvin 26.1 7 2026-09-18 +CPD-19916 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CC([O-])=NC1=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19916 InChI InChI=1S/C9H11NO6/c11-2-4-6(13)7(14)8(16-4)3-1-5(12)10-9(3)15/h1,4,6-8,11,13-14H,2H2,(H,10,12,15)/p-1/t4-,6-,7-,8+/m1/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-19916 InChIKey FFLUMYXAPXARJP-JBBNEOJLSA-M Marvin 26.1 7 2026-09-18 +CPD-19917 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=COC(=O)N=C1[O-] C9H10NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-19917 InChI InChI=1S/C9H11NO7/c11-1-4-5(12)6(13)7(17-4)3-2-16-9(15)10-8(3)14/h2,4-7,11-13H,1H2,(H,10,14,15)/p-1/t4-,5-,6-,7+/m1/s1 C9H10NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-19917 InChIKey REFHNSOTFKKRAI-GBNDHIKLSA-M Marvin 26.1 7 2026-09-18 +CPD-19918 SMILE CC(C)CCCC[C@@H](O)[C@H]1[C@H](CO)COC1=O C13H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-19918 InChI InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12-/m1/s1 C13H24O4 0 Marvin 26.1 7 2026-09-18 +CPD-19918 InChIKey XRKZVXDFKCVICZ-IJLUTSLNSA-N Marvin 26.1 7 2026-09-18 +CPD-19919 SMILE CC(C)CCCCC(=O)CC(=O)SCCN=C(C)[O-] C14H24NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-19919 InChI InChI=1S/C14H25NO3S/c1-11(2)6-4-5-7-13(17)10-14(18)19-9-8-15-12(3)16/h11H,4-10H2,1-3H3,(H,15,16)/p-1 C14H24NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-19919 InChIKey BULICZBEWYVKKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19920 SMILE C\C=C\C=C\C=C\[C@@H](O)C\C=C\C=O C12H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-19920 InChI InChI=1S/C12H16O2/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,11-12,14H,10H2,1H3/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1 C12H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-19920 InChIKey DGTDQLBODFQKFP-QHHLHPODSA-N Marvin 26.1 7 2026-09-18 +CPD-19921 SMILE C\C=C\C(=O)C1=C/C(/SC[C@H](N=C(C)[O-])C(=O)O\1)=C1\[NH2+]CCC=C1 C17H20N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-19921 InChI InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1 C17H20N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-19921 InChIKey RHGMVWUZXGSXCT-IAGKGVPHSA-N Marvin 26.1 7 2026-09-18 +CPD-19922 SMILE C\C=C\C(=O)C1OC(=O)[C@H](CS\C(=C/1)C1=NCCC=C1)N=C(C)[O-] C17H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-19922 InChI InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,15H,5,8,10H2,1-2H3,(H,19,20)/p-1/b6-3+,16-9-/t13-,15?/m0/s1 C17H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-19922 InChIKey MHBCDHASHKWNFW-HNNYIIFFSA-M Marvin 26.1 7 2026-09-18 +CPD-19923 SMILE C\C=C\C(O)C1OC(=O)[C@H](CSC(C1O)C1=NCCC=C1)N=C(C)[O-] C17H23N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-19923 InChI InChI=1S/C17H24N2O5S/c1-3-6-13(21)15-14(22)16(11-7-4-5-8-18-11)25-9-12(17(23)24-15)19-10(2)20/h3-4,6-7,12-16,21-22H,5,8-9H2,1-2H3,(H,19,20)/p-1/b6-3+/t12-,13?,14?,15?,16?/m0/s1 C17H23N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-19923 InChIKey GEYMJOTVBFUPPZ-IFDKKLSGSA-M Marvin 26.1 7 2026-09-18 +CPD-19925 SMILE C\C=C\C1OC1C(O)C(SC[C@H](N=C(C)[O-])C([O-])=O)C1=NCCC=C1 C17H22N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-19925 InChI InChI=1S/C17H24N2O5S/c1-3-6-13-15(24-13)14(21)16(11-7-4-5-8-18-11)25-9-12(17(22)23)19-10(2)20/h3-4,6-7,12-16,21H,5,8-9H2,1-2H3,(H,19,20)(H,22,23)/p-2/b6-3+/t12-,13?,14?,15?,16?/m0/s1 C17H22N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-19925 InChIKey WBBKWDKUHBJMHH-IFDKKLSGSA-L Marvin 26.1 7 2026-09-18 +CPD-19926 SMILE C\C=C\C1OC1C1OC1C1=NCCC=C1 C12H15NO2 0 Marvin 26.1 7 2026-09-18 +CPD-19926 InChI InChI=1S/C12H15NO2/c1-2-5-9-11(14-9)12-10(15-12)8-6-3-4-7-13-8/h2-3,5-6,9-12H,4,7H2,1H3/b5-2+ C12H15NO2 0 Marvin 26.1 7 2026-09-18 +CPD-19926 InChIKey NRSAEIUAIRCEAW-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 +CPD-19928 SMILE C\C=C\C1OC1C1OC1C1(O)[NH2+]CCC=C1 C12H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19928 InChI InChI=1S/C12H17NO3/c1-2-5-8-9(15-8)10-11(16-10)12(14)6-3-4-7-13-12/h2-3,5-6,8-11,13-14H,4,7H2,1H3/p+1/b5-2+ C12H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-19928 InChIKey QSYTXMHEWSENTC-GORDUTHDSA-O Marvin 26.1 7 2026-09-18 +CPD-19929 SMILE C\C=C\C1OC1C1OC1[C@@H](O)\C=C/CC[NH3+] C12H20NO3 1 Marvin 26.1 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InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-19960 InChIKey XUPYJHCZDLZNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19964 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C50H82O 0 Marvin 26.1 7 2026-09-18 +CPD-19964 InChI InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H82O 0 Marvin 26.1 7 2026-09-18 +CPD-19964 InChIKey RORDEOUGMCQERP-DJNGBRKISA-N Marvin 26.1 7 2026-09-18 +CPD-19965 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C35H58O 0 Marvin 26.1 7 2026-09-18 +CPD-19965 InChI InChI=1S/C35H58O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h15,17,19,21,23,25,27,36H,9-14,16,18,20,22,24,26,28H2,1-8H3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H58O 0 Marvin 26.1 7 2026-09-18 +CPD-19965 InChIKey GXDCABNKZQORKZ-KQKACQDCSA-N Marvin 26.1 7 2026-09-18 +CPD-19967 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C46H84O9P -1 Marvin 26.1 7 2026-09-18 +CPD-19967 InChI InChI=1S/C46H85O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h25,27,29,31,34-37,42-50H,10-24,26,28,30,32-33H2,1-9H3,(H,51,52)/p-1/b38-25+,39-27+,40-29+,41-31-/t35?,36?,37?,42-,43-,44+,45+,46+/m1/s1 C46H84O9P -1 Marvin 26.1 7 2026-09-18 +CPD-19967 InChIKey UXLGLNOCNZOWAN-ZSVNYSRVSA-M Marvin 26.1 7 2026-09-18 +CPD-19968 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C41H76O9P -1 Marvin 26.1 7 2026-09-18 +CPD-19968 InChI InChI=1S/C41H77O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h23,25,27,30-33,37-45H,9-22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b34-23+,35-25+,36-27-/t31?,32?,33?,37-,38-,39+,40+,41+/m1/s1 C41H76O9P -1 Marvin 26.1 7 2026-09-18 +CPD-19968 InChIKey DCOZMBMFGUCCLJ-SBAOAUTMSA-M Marvin 26.1 7 2026-09-18 +CPD-19971 SMILE [O-]C(=O)CN=C([O-])[C@H](CS)N=C([O-])CCC(=O)C([O-])=O C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 +CPD-19971 InChI InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/p-4/t5-/m0/s1 C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 +CPD-19971 InChIKey PMIVQUCENWNWHX-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +CPD-19975 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-19975 InChI InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-19975 InChIKey DMAPAHUEYHXRFI-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 +CPD-19976 SMILE NS(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 +CPD-19976 InChI InChI=1S/C10H18N4O7S/c11-5(10(19)20)1-2-7(15)14-6(4-22(12)21)9(18)13-3-8(16)17/h5-6H,1-4,11-12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t5-,6-,22?/m0/s1 C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 +CPD-19976 InChIKey BWVLZQPOYZAICL-MCKUKDPPSA-K Marvin 26.1 7 2026-09-18 +CPD-19977 SMILE Cc1cc(ccc1-n1c(CCC([O-])=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O C24H21N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19977 InChI InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)/p-1 C24H21N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-19977 InChIKey YVPGZQLRPAGKLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19978 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C12H15N2O7S -1 Marvin 26.1 7 2026-09-18 +CPD-19978 InChI InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/p-1/t6-,8-,9-,11-/m1/s1 C12H15N2O7S -1 Marvin 26.1 7 2026-09-18 +CPD-19978 InChIKey HLZXTFWTDIBXDF-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 +CPD-19979 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C12H15N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19979 InChI InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/p-1/t6-,8-,9-,11-/m1/s1 C12H15N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19979 InChIKey YIZYCHKPHCPKHZ-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 +CPD-19980 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CCS([O-])(=O)=O)C([O-])=NC1=S C12H18N3O8S2 -1 Marvin 26.1 7 2026-09-18 +CPD-19980 InChI InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/p-1/t7-,8-,9-,11-/m1/s1 C12H18N3O8S2 -1 Marvin 26.1 7 2026-09-18 +CPD-19980 InChIKey XMIFBEZRFMTGRL-TURQNECASA-M Marvin 26.1 7 2026-09-18 +CPD-19981 SMILE CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=C(CC(=O)OC)C([O-])=NC1=O C13H17N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19981 InChI InChI=1S/C13H18N2O8/c1-21-8(17)3-6-4-15(13(20)14-11(6)19)12-10(22-2)9(18)7(5-16)23-12/h4,7,9-10,12,16,18H,3,5H2,1-2H3,(H,14,19,20)/p-1/t7-,9-,10-,12-/m1/s1 C13H17N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19981 InChIKey XOTXNXXJZCFUOA-UGKPPGOTSA-M Marvin 26.1 7 2026-09-18 +CPD-19982 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CCS([O-])(=O)=O)C([O-])=NC1=O C12H18N3O9S -1 Marvin 26.1 7 2026-09-18 +CPD-19982 InChI InChI=1S/C12H19N3O9S/c16-5-7-8(17)9(18)11(24-7)15-4-6(10(19)14-12(15)20)3-13-1-2-25(21,22)23/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,20)(H,21,22,23)/p-1/t7-,8-,9-,11-/m1/s1 C12H18N3O9S -1 Marvin 26.1 7 2026-09-18 +CPD-19982 InChIKey VJKJOPUEUOTEBX-TURQNECASA-M Marvin 26.1 7 2026-09-18 +CPD-19983 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CC([O-])=O)C([O-])=NC1=S C12H16N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-19983 InChI InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/p-1/t6-,8-,9-,11-/m1/s1 C12H16N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-19983 InChIKey VKLFQTYNHLDMDP-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 +CPD-19984 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CC([O-])=O)C([O-])=NC1=O C12H16N3O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19984 InChI InChI=1S/C12H17N3O8/c16-4-6-8(19)9(20)11(23-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)22/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,22)/p-1/t6-,8-,9-,11-/m1/s1 C12H16N3O8 -1 Marvin 26.1 7 2026-09-18 +CPD-19984 InChIKey VSCNRXVDHRNJOA-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 +CPD-19986 SMILE [NH3+]CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C10H15N3O5S 0 Marvin 26.1 7 2026-09-18 +CPD-19986 InChI InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/t5-,6-,7-,9-/m1/s1 C10H15N3O5S 0 Marvin 26.1 7 2026-09-18 +CPD-19986 InChIKey LOEDKMLIGFMQKR-JXOAFFINSA-N Marvin 26.1 7 2026-09-18 +CPD-19988 SMILE CCc1cc(ccn1)C(S)=N C8H10N2S 0 Marvin 26.1 7 2026-09-18 +CPD-19988 InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2S 0 Marvin 26.1 7 2026-09-18 +CPD-19988 InChIKey AEOCXXJPGCBFJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19989 SMILE CCc1cc(ccn1)C(N)=S=O C8H10N2OS 0 Marvin 26.1 7 2026-09-18 +CPD-19989 InChI InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3 C8H10N2OS 0 Marvin 26.1 7 2026-09-18 +CPD-19989 InChIKey QDQQNGZRIJPDGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19990 SMILE CCc1cc(ccn1)C(=N)S([O-])=O C8H9N2O2S -1 Marvin 26.1 7 2026-09-18 +CPD-19990 InChI InChI=1S/C8H10N2O2S/c1-2-7-5-6(3-4-10-7)8(9)13(11)12/h3-5,9H,2H2,1H3,(H,11,12)/p-1 C8H9N2O2S -1 Marvin 26.1 7 2026-09-18 +CPD-19990 InChIKey BDTNVHOFXWADHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-19991 SMILE CCc1cc(ccn1)C(O)=N C8H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-19991 InChI InChI=1S/C8H10N2O/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-19991 InChIKey LWTBJUQFUISATQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19992 SMILE CCc1cc(ccn1)C(=N)c1cc[n+](cc1C([O-])=N)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C29H34N9O14P2 -1 Marvin 26.1 7 2026-09-18 +CPD-19992 InChI InChI=1S/C29H35N9O14P2/c1-2-14-7-13(3-5-33-14)19(30)15-4-6-37(8-16(15)26(32)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)38-12-36-20-25(31)34-11-35-27(20)38/h3-8,11-12,17-18,21-24,28-30,39-42H,2,9-10H2,1H3,(H5-,31,32,34,35,43,44,45,46,47)/p-1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 C29H34N9O14P2 -1 Marvin 26.1 7 2026-09-18 +CPD-19992 InChIKey NLTLAIGHVDTDHW-QEFSYXKZSA-M Marvin 26.1 7 2026-09-18 +CPD-19993 SMILE CCc1cc(ccn1)C(=O)c1cc[n+](cc1C([O-])=N)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C29H33N8O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-19993 InChI InChI=1S/C29H34N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H5-,30,31,33,34,43,44,45,46,47)/p-1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 C29H33N8O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-19993 InChIKey VHRYXUSNKVUYLZ-QEFSYXKZSA-M Marvin 26.1 7 2026-09-18 +CPD-19994 SMILE CC([O-])=[NH+]c1ccc(\C=N\NC([S-])=N)cc1 C10H11N4OS -1 Marvin 26.1 7 2026-09-18 +CPD-19994 InChI InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/p-1/b12-6+ C10H11N4OS -1 Marvin 26.1 7 2026-09-18 +CPD-19994 InChIKey SRVJKTDHMYAMHA-WUXMJOGZSA-M Marvin 26.1 7 2026-09-18 +CPD-19995 SMILE SC(=N)c1ccccc1 C7H7NS 0 Marvin 26.1 7 2026-09-18 +CPD-19995 InChI InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NS 0 Marvin 26.1 7 2026-09-18 +CPD-19995 InChIKey QIOZLISABUUKJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19996 SMILE NC(=S)c1ccncc1 C6H6N2S 0 Marvin 26.1 7 2026-09-18 +CPD-19996 InChI InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) C6H6N2S 0 Marvin 26.1 7 2026-09-18 +CPD-19996 InChIKey KPIIGXWUNXGGCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19997 SMILE Cc1ccc(s1)C([O-])=[NH+]c1ccc(cc1)[N+]([O-])=O C12H10N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-19997 InChI InChI=1S/C12H10N2O3S/c1-8-2-7-11(18-8)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-19997 InChIKey XGEBWCHNAZADCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-19998 SMILE CC1=CC=C(C([O-])=[NH+]c2ccc(cc2)[N+]([O-])=O)S1(=O)=O C12H10N2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-19998 InChI InChI=1S/C12H10N2O5S/c1-8-2-7-11(20(8,18)19)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-19998 InChIKey MXFQBXHKRHIMSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-2 SMILE [Cs+] Cs 1 Marvin 26.1 7 2026-09-18 +CPD-2 InChI InChI=1S/Cs/q+1 Cs 1 Marvin 26.1 7 2026-09-18 +CPD-2 InChIKey NCMHKCKGHRPLCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20 SMILE CC(=O)CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20 InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20 InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-I Marvin 26.1 7 2026-09-18 +CPD-20000 SMILE CC1=S(=O)=C(C=C1)C([O-])=[NH+]c1ccc(cc1)[N+]([O-])=O C12H10N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-20000 InChI InChI=1S/C12H10N2O4S/c1-8-2-7-11(19(8)18)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-20000 InChIKey GYWZKEFFANCZJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20001 SMILE C(CC1OCCCO1)Sc1nnc(o1)-c1ccccc1 C14H16N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20001 InChI InChI=1S/C14H16N2O3S/c1-2-5-11(6-3-1)13-15-16-14(19-13)20-10-7-12-17-8-4-9-18-12/h1-3,5-6,12H,4,7-10H2 C14H16N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20001 InChIKey OFHWAPIIXDHHLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20002 SMILE O=S(CCC1OCCCO1)c1nnc(o1)-c1ccccc1 C14H16N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-20002 InChI InChI=1S/C14H16N2O4S/c17-21(10-7-12-18-8-4-9-19-12)14-16-15-13(20-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2 C14H16N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-20002 InChIKey DGIATUPZCIFWQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20006 SMILE FC(F)(F)CCC(=O)N1CCC2(CC(=NO2)c2ccccc2)CC1 C17H19F3N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20006 InChI InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2 C17H19F3N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20006 InChIKey IBVDSAFESRHIBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20007 SMILE O=C=C1C=C[N]C=C1 C6H4NO 0 Marvin 26.1 7 2026-09-18 +CPD-20007 InChI InChI=1S/C6H4NO/c8-5-6-1-3-7-4-2-6/h1-4H C6H4NO 0 Marvin 26.1 7 2026-09-18 +CPD-20007 InChIKey RYAGVHNWJVQVSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(C(=O)c3ccncc3)C(=C2)C([O-])=N)[C@@H](O)[C@H]1O C27H30N8O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20008 InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/p-2/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 C27H30N8O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20008 InChIKey GZPCDCKLGMEXOS-HZLQZMKMSA-L Marvin 26.1 7 2026-09-18 +CPD-20009 SMILE N=N H2N2 0 Marvin 26.1 7 2026-09-18 +CPD-20009 InChI InChI=1S/H2N2/c1-2/h1-2H H2N2 0 Marvin 26.1 7 2026-09-18 +CPD-20009 InChIKey RAABOESOVLLHRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20010 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c1O C21H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-20010 InChI InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-20010 InChIKey VZBPTZZTCBNBOZ-VJXVFPJBSA-N Marvin 26.1 7 2026-09-18 +CPD-20011 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O C27H34O15 0 Marvin 26.1 7 2026-09-18 +CPD-20011 InChI InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1 C27H34O15 0 Marvin 26.1 7 2026-09-18 +CPD-20011 InChIKey WAWHTTXPRUWFCZ-DBGLWBBTSA-N Marvin 26.1 7 2026-09-18 +CPD-20012 SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-20012 InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-20012 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 +CPD-20014 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +CPD-20014 InChI InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/p-2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +CPD-20014 InChIKey FIAAVMJLAGNUKW-VQVVXJKKSA-L Marvin 26.1 7 2026-09-18 +CPD-20015 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2OC(O)(CC(=O)c2c1O)c1ccc(O)cc1 C21H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-20015 InChI InChI=1S/C21H22O11/c22-7-13-16(26)18(28)19(29)20(31-13)15-10(24)5-12-14(17(15)27)11(25)6-21(30,32-12)8-1-3-9(23)4-2-8/h1-5,13,16,18-20,22-24,26-30H,6-7H2/t13-,16-,18+,19-,20+,21?/m1/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-20015 InChIKey XANYTXLTBWWGAJ-QMPIUYLCSA-N Marvin 26.1 7 2026-09-18 +CPD-20016 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c2C(=O)CC(O)(Oc2c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-])c1ccc(O)cc1 C27H31O16 -1 Marvin 26.1 7 2026-09-18 +CPD-20016 InChI InChI=1S/C27H32O16/c28-6-11-16(32)20(36)22(38)25(41-11)14-18(34)13-10(31)5-27(40,8-1-3-9(30)4-2-8)43-24(13)15(19(14)35)26-23(39)21(37)17(33)12(7-29)42-26/h1-4,11-12,16-17,20-23,25-26,28-30,32-40H,5-7H2/p-1/t11-,12-,16-,17-,20+,21+,22-,23-,25+,26+,27?/m1/s1 C27H31O16 -1 Marvin 26.1 7 2026-09-18 +CPD-20016 InChIKey MOFALENOUFVZRM-IGHLKJQESA-M Marvin 26.1 7 2026-09-18 +CPD-20017 SMILE Clc1cc(Cl)cc(c1)C1(CC(Cl)(Cl)Cl)CO1 C10H7Cl5O 0 Marvin 26.1 7 2026-09-18 +CPD-20017 InChI InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2 C10H7Cl5O 0 Marvin 26.1 7 2026-09-18 +CPD-20017 InChIKey IBZHOAONZVJLOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20018 SMILE Nn1nnc2ccccc12 C6H6N4 0 Marvin 26.1 7 2026-09-18 +CPD-20018 InChI InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2 C6H6N4 0 Marvin 26.1 7 2026-09-18 +CPD-20018 InChIKey JCXKHYLLVKZPKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-2002 SMILE C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38N5O11 -1 Marvin 26.1 7 2026-09-18 +CPD-2002 InChI InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/p-1/t18-,19+,26+,27-/m0/s1 C35H38N5O11 -1 Marvin 26.1 7 2026-09-18 +CPD-2002 InChIKey LLMKLMMXMOTPRU-YOAXHERRSA-M Marvin 26.1 7 2026-09-18 +CPD-20021 SMILE Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1 C13H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-20021 InChI InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H C13H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-20021 InChIKey XNWPXDGRBWJIES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20022 SMILE Oc1cc(O)c(C=O)c(O)c1 C7H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-20022 InChI InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H C7H6O4 0 Marvin 26.1 7 2026-09-18 +CPD-20022 InChIKey BTQAJGSMXCDDAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20023 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-] C27H31O16 -1 Marvin 26.1 7 2026-09-18 +CPD-20023 InChI InChI=1S/C27H32O16/c28-6-12-17(33)22(38)24(40)26(42-12)15-19(35)14(11(32)5-10(31)8-1-3-9(30)4-2-8)20(36)16(21(15)37)27-25(41)23(39)18(34)13(7-29)43-27/h1-4,12-13,17-18,22-30,33-41H,5-7H2/p-1/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1 C27H31O16 -1 Marvin 26.1 7 2026-09-18 +CPD-20023 InChIKey LNMNCAAOLZJCPN-DBGLWBBTSA-M Marvin 26.1 7 2026-09-18 +CPD-20025 SMILE O=C(CCc1ccccc1)c1ccccc1 C15H14O 0 Marvin 26.1 7 2026-09-18 +CPD-20025 InChI InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 C15H14O 0 Marvin 26.1 7 2026-09-18 +CPD-20025 InChIKey QGGZBXOADPVUPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20026 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H57N4O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20026 InChI InChI=1S/C43H59N4O15P/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H2,55,56,57)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1 C43H57N4O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20026 InChIKey DLPFYGTUMXCNLJ-WSSVZIAPSA-L Marvin 26.1 7 2026-09-18 +CPD-20027 SMILE [NH3+]CCCC[C@H]([NH3+])CC([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-20027 InChI InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-20027 InChIKey PJDINCOFOROBQW-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +CPD-20028 SMILE [NH3+]CCCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-20028 InChI InChI=1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-20028 InChIKey NMDDZEVVQDPECF-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +CPD-20029 SMILE [NH3+]CCC(O)C[NH3+] C4H14N2O 2 Marvin 26.1 7 2026-09-18 +CPD-20029 InChI InChI=1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2 C4H14N2O 2 Marvin 26.1 7 2026-09-18 +CPD-20029 InChIKey HXMVNCMPQGPRLN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-20030 SMILE CC(=C)[C@H]1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-20030 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 +CPD-20030 InChIKey RUMOYJJNUMEFDD-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-20031 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-20031 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-20031 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-18 +CPD-20032 SMILE COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-20032 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m1/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-20032 InChIKey YZBBUYKPTHDZHF-CJNGLKHVSA-N Marvin 26.1 7 2026-09-18 +CPD-20033 SMILE O=C1c2nc[nH]c2Nc2nccn12 C7H5N5O 0 Marvin 26.1 7 2026-09-18 +CPD-20033 InChI InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)11-7-8-1-2-12(6)7/h1-3H,(H,8,11)(H,9,10) C7H5N5O 0 Marvin 26.1 7 2026-09-18 +CPD-20033 InChIKey JAQUADIPBIOFCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20034 SMILE C1CN2C=Nc3[nH]cnc3C2=N1 C7H7N5 0 Marvin 26.1 7 2026-09-18 +CPD-20034 InChI InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) C7H7N5 0 Marvin 26.1 7 2026-09-18 +CPD-20034 InChIKey DFUOEJCUBHIKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20035 SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C1=[NH2+] C11H15N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-20035 InChI InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p-1/t6-,7+,8+/m0/s1 C11H15N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD-20035 InChIKey ZADFQQACHTYMIF-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 +CPD-20036 SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C1=[NH2+] C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20036 InChI InChI=1S/C11H18N5O12P3/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,12,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/p-3/t6-,7+,8+/m0/s1 C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20036 InChIKey IHCUIOJGPHXEOP-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +CPD-20037 SMILE CCCc1ccccc1 C9H12 0 Marvin 26.1 7 2026-09-18 +CPD-20037 InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 C9H12 0 Marvin 26.1 7 2026-09-18 +CPD-20037 InChIKey ODLMAHJVESYWTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20038 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20038 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b27-14+,29-15+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20038 InChIKey PYLPHVPVRWKPAL-PSGQPRMVSA-J Marvin 26.1 7 2026-09-18 +CPD-20039 SMILE O[C@@H]1c2ccc(O)cc2OC[C@]1(O)c1cc2OCOc2cc1O C16H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-20039 InChI InChI=1S/C16H14O7/c17-8-1-2-9-12(3-8)21-6-16(20,15(9)19)10-4-13-14(5-11(10)18)23-7-22-13/h1-5,15,17-20H,6-7H2/t15-,16+/m1/s1 C16H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-20039 InChIKey KHOHESBWQHHPLS-CVEARBPZSA-N Marvin 26.1 7 2026-09-18 +CPD-20040 SMILE Oc1ccc2C[C@](O)(COc2c1)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-20040 InChI InChI=1S/C16H14O6/c17-10-2-1-9-6-16(19,7-20-13(9)3-10)11-4-14-15(5-12(11)18)22-8-21-14/h1-5,17-19H,6-8H2/t16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-20040 InChIKey HQMOTYNSXCURDB-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +CPD-20042 SMILE CC(=C)c1cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2o1 C20H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-20042 InChI InChI=1S/C20H16O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-8,19,21-22H,1,9H2,2H3/t19-,20+/m0/s1 C20H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-20042 InChIKey KHFZEHXVYWEIHZ-VQTJNVASSA-N Marvin 26.1 7 2026-09-18 +CPD-20043 SMILE COc1cc2OC[C@]3(O)[C@@H](Oc4cc(O)ccc34)c2cc1CC=C(C)C C21H22O5 0 Marvin 26.1 7 2026-09-18 +CPD-20043 InChI InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1 C21H22O5 0 Marvin 26.1 7 2026-09-18 +CPD-20043 InChIKey WOKIXZBYDPTMJD-LEWJYISDSA-N Marvin 26.1 7 2026-09-18 +CPD-20046 SMILE OC[C@H](O)[C@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-20046 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3-/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-20046 InChIKey JPIJQSOTBSSVTP-HRFVKAFMSA-M Marvin 26.1 7 2026-09-18 +CPD-20047 SMILE CCCCCCC=C=CC(=O)N(CCS)C(C)=O C14H23NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-20047 InChI InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)15(11-12-18)13(2)16/h8,10,18H,3-7,11-12H2,1-2H3 C14H23NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-20047 InChIKey OMCROYZNXNBCBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20048 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=C([*])C(=O)c2c1O)c1c([*])c([*])c([*])c([*])c1[*] C21H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-20049 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +CPD-20049 InChI InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 +CPD-20049 InChIKey WWBNBPSEKLOHJU-RFEZBLSLSA-M Marvin 26.1 7 2026-09-18 +CPD-20050 SMILE Oc1ccc(CC=[N+]([O-])[O-])cc1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20050 InChI InChI=1S/C8H8NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,6H,5H2,(H-,10,11,12)/q-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20050 InChIKey CSVYVVQDEQONIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20051 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD-20051 InChI InChI=1S/C18H24N4O8S/c19-12(18(28)29)5-6-14(24)21-13(17(27)20-8-16(25)26)9-31-15(22-30)7-10-1-3-11(23)4-2-10/h1-4,12-13,23,30H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD-20051 InChIKey ASVZVVIRLJACCB-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 +CPD-20052 SMILE [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-20052 InChI InChI=1S/C13H17N3O5S/c14-10(13(20)15-6-12(18)19)7-22-11(16-21)5-8-1-3-9(17)4-2-8/h1-4,10,17,21H,5-7,14H2,(H,15,20)(H,18,19)/p-1/b16-11-/t10-/m0/s1 C13H16N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-20052 InChIKey XWMFADDZWPFBPQ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 +CPD-20053 SMILE ON=C([S-])Cc1ccc(O)cc1 C8H8NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-20053 InChI InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)/p-1 C8H8NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-20053 InChIKey LPISVKQODWVLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20054 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO7S 0 Marvin 26.1 7 2026-09-18 +CPD-20054 InChI InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO7S 0 Marvin 26.1 7 2026-09-18 +CPD-20054 InChIKey SOUNOQPUSGGIJJ-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 +CPD-20055 SMILE Oc1ccc(CC([S-])=NOS([O-])(=O)=O)cc1 C8H7NO5S2 -2 Marvin 26.1 7 2026-09-18 +CPD-20055 InChI InChI=1S/C8H9NO5S2/c10-7-3-1-6(2-4-7)5-8(15)9-14-16(11,12)13/h1-4,10H,5H2,(H,9,15)(H,11,12,13)/p-2 C8H7NO5S2 -2 Marvin 26.1 7 2026-09-18 +CPD-20055 InChIKey ZTPMQVNUISITTG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-20056 SMILE Oc1ccc(CN=C=S)cc1 C8H7NOS 0 Marvin 26.1 7 2026-09-18 +CPD-20056 InChI InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2 C8H7NOS 0 Marvin 26.1 7 2026-09-18 +CPD-20056 InChIKey ATKWJXUJUNLTFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20057 SMILE C1[NH2+][C@@H](CC=C1)c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +CPD-20057 InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +CPD-20057 InChIKey SOPPBXUYQGUQHE-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +CPD-20058 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])C(N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)CC)[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20058 InChI InChI=1S/C56H98N16O13/c1-7-31(3)14-12-13-17-43(75)63-36(18-24-57)51(80)72-46(34(6)74)56(85)68-39(21-27-60)48(77)66-41-23-29-62-54(83)45(33(5)73)71-52(81)40(22-28-61)65-47(76)38(20-26-59)67-55(84)44(32(4)8-2)70-53(82)42(30-35-15-10-9-11-16-35)69-49(78)37(19-25-58)64-50(41)79/h9-11,15-16,31-34,36-42,44-46,73-74H,7-8,12-14,17-30,57-61H2,1-6H3,(H,62,83)(H,63,75)(H,64,79)(H,65,76)(H,66,77)(H,67,84)(H,68,85)(H,69,78)(H,70,82)(H,71,81)(H,72,80)/p-6/t31-,32?,33-,34-,36+,37+,38+,39+,40+,41+,42-,44?,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20058 InChIKey YAMZKVXJHUGXEM-LMCCACNJSA-H Marvin 26.1 7 2026-09-18 +CPD-20059 SMILE CCCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20059 InChI InChI=1S/C55H96N16O13/c1-6-7-8-9-13-16-43(74)62-35(17-23-56)50(79)71-45(33(5)73)55(84)67-38(20-26-59)47(76)66-40-22-28-61-54(83)44(32(4)72)70-51(80)39(21-27-60)64-46(75)36(18-24-57)65-52(81)41(29-31(2)3)68-53(82)42(30-34-14-11-10-12-15-34)69-48(77)37(19-25-58)63-49(40)78/h10-12,14-15,31-33,35-42,44-45,72-73H,6-9,13,16-30,56-60H2,1-5H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/p-6/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1 C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20059 InChIKey MUZYEKLWXWDOOD-RUDZPDEXSA-H Marvin 26.1 7 2026-09-18 +CPD-20060 SMILE CCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C54H88N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20060 InChI InChI=1S/C54H94N16O13/c1-6-7-8-12-15-42(73)61-34(16-22-55)49(78)70-44(32(5)72)54(83)66-37(19-25-58)46(75)65-39-21-27-60-53(82)43(31(4)71)69-50(79)38(20-26-59)63-45(74)35(17-23-56)64-51(80)40(28-30(2)3)67-52(81)41(29-33-13-10-9-11-14-33)68-47(76)36(18-24-57)62-48(39)77/h9-11,13-14,30-32,34-41,43-44,71-72H,6-8,12,15-29,55-59H2,1-5H3,(H,60,82)(H,61,73)(H,62,77)(H,63,74)(H,64,80)(H,65,75)(H,66,83)(H,67,81)(H,68,76)(H,69,79)(H,70,78)/p-6/t31-,32-,34+,35+,36+,37+,38+,39+,40+,41-,43+,44+/m1/s1 C54H88N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20060 InChIKey DFEINBRRTFYPQB-KOEMQTGPSA-H Marvin 26.1 7 2026-09-18 +CPD-20061 SMILE CCCCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20061 InChI InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p-6/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-20061 InChIKey RGUCBEFVOXUBFX-KKUCYLEMSA-H Marvin 26.1 7 2026-09-18 +CPD-20062 SMILE CC[C@@H](C)CCC(O)CC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O14 -6 Marvin 26.1 7 2026-09-18 +CPD-20062 InChI InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)/p-6/t31-,32-,33-,35?,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O14 -6 Marvin 26.1 7 2026-09-18 +CPD-20062 InChIKey VXKUKGSGMZZTDI-JHFUZREUSA-H Marvin 26.1 7 2026-09-18 +CPD-20063 SMILE CC(C)CCCCC([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20063 InChI InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20063 InChIKey OEOIWYCWCDBOPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20065 SMILE CCC(C)CCC(O)CC([O-])=O C9H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20065 InChI InChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1 C9H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20065 InChIKey CKOHYUUVZVLYIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20067 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20067 InChIKey WZXSCLOEBAZOTJ-GYCJNRKJSA-K Marvin 26.1 7 2026-09-18 +CPD-20068 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20068 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20068 InChIKey WEOMLABQFSVBKP-PARKMBRWSA-K Marvin 26.1 7 2026-09-18 +CPD-20069 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20069 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(68(89)63(47-84)101-78)105-80-73(94)77(70(91)64(48-85)103-80)107-81-74(95)76(69(90)65(49-86)104-81)106-79-72(93)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20069 InChIKey JVFOXZWIJXUDDC-AFORAGQFSA-K Marvin 26.1 7 2026-09-18 +CPD-20070 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20070 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 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C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-20073 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-20073 InChIKey XWCYDHJOKKGVHC-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +CPD-20074 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C10H13N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-20074 InChI InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/p-1/t5-,6-,7-,9-/m1/s1 C10H13N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-20074 InChIKey SNNBPMAXGYBMHM-JXOAFFINSA-M Marvin 26.1 7 2026-09-18 +CPD-20075 SMILE C[C@@H]1CC[C@H]2[C@]3(C)C[C@@H]3CC(C)(C)C[C@@]12O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20075 InChI InChI=1S/C15H26O/c1-10-5-6-12-14(4)8-11(14)7-13(2,3)9-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20075 InChIKey KVFZUTBKAXAVDX-CYHVGBIXSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +CPD-20134 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20134 InChIKey FCSRUSQUAVXUKK-KCQAQPDRSA-N Marvin 26.1 7 2026-09-18 +CPD-20135 SMILE CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@](C)(O)[C@H]2[C@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20135 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20135 InChIKey KONGRWVLXLWGDV-DEPYFDJDSA-N Marvin 26.1 7 2026-09-18 +CPD-20136 SMILE CC(C)[C@@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@@H]13)O2 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20136 InChI InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3/t11-,12+,13+,14+,15?/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20136 InChIKey WNZXPDXXLQCXHX-HHKCZIBZSA-N Marvin 26.1 7 2026-09-18 +CPD-20137 SMILE 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Marvin 26.1 7 2026-09-18 +CPD-20164 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-20164 InChIKey RVGPFHSJCWZEDT-ZLDLUXBVSA-N Marvin 26.1 7 2026-09-18 +CPD-20165 SMILE CC1=CC[C@H]2C1CC(C)(C)C[C@@H]1C[C@]21C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-20165 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12?,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-20165 InChIKey LOWGZUQIXFZBPD-YKURLNKLSA-N Marvin 26.1 7 2026-09-18 +CPD-20166 SMILE CC(C)=C1CC[C@@H]2CC=C(C)CC[C@@H]12 C14H22 0 Marvin 26.1 7 2026-09-18 +CPD-20166 InChI InChI=1S/C14H22/c1-10(2)13-9-7-12-6-4-11(3)5-8-14(12)13/h4,12,14H,5-9H2,1-3H3/t12-,14+/m0/s1 C14H22 0 Marvin 26.1 7 2026-09-18 +CPD-20166 InChIKey OJISJYGBAIITOT-GXTWGEPZSA-N Marvin 26.1 7 2026-09-18 +CPD-20168 SMILE CC1=CC[C@@]2(C)C[C@@H]1[C@@]1(C)CCC[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-20168 InChI 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2026-09-18 +CPD-20171 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@]12O C23H30O8 0 Marvin 26.1 7 2026-09-18 +CPD-20171 InChI InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 C23H30O8 0 Marvin 26.1 7 2026-09-18 +CPD-20171 InChIKey VWIPRLLXWTUBOM-KLMFUOAUSA-N Marvin 26.1 7 2026-09-18 +CPD-20172 SMILE COc1cc(C)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 C24H32O8 0 Marvin 26.1 7 2026-09-18 +CPD-20172 InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(25)17(12)20(28)32-10-13-8-23(29)11-21(2,3)19(27)18(23)22(4)9-16(26)24(13,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H32O8 0 Marvin 26.1 7 2026-09-18 +CPD-20172 InChIKey VLEMRNJNGITGCB-QSNWBFGMSA-N Marvin 26.1 7 2026-09-18 +CPD-20173 SMILE COc1cc(O)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl C24H31ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-20173 InChI InChI=1S/C24H31ClO8/c1-11-16(13(26)6-14(32-5)17(11)25)20(29)33-9-12-7-23(30)10-21(2,3)19(28)18(23)22(4)8-15(27)24(12,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 C24H31ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-20173 InChIKey RFGVTAUBLVGNQH-IQEKTTGQSA-N Marvin 26.1 7 2026-09-18 +CPD-20175 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)CC3C=C(C=O)[C@]12O C23H27ClO6 0 Marvin 26.1 7 2026-09-18 +CPD-20175 InChI InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3/t12?,14-,17+,22+,23-/m0/s1 C23H27ClO6 0 Marvin 26.1 7 2026-09-18 +CPD-20175 InChIKey UHFQTECWVLYLBG-TUVUYQQTSA-N Marvin 26.1 7 2026-09-18 +CPD-20176 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4C=C(CO)[C@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20176 InChI InChI=1S/C24H31ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12-,16-,18-,20-,23-,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20176 InChIKey UMEBHTBMSZKYQM-UEXMDZLUSA-N Marvin 26.1 7 2026-09-18 +CPD-20177 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CC(C)(C)[C@@H]3O)C=C(C=O)[C@]12O C23H27ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20177 InChI InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 C23H27ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20177 InChIKey QXPGYRDUXBYJHG-NDVLAHOZSA-N Marvin 26.1 7 2026-09-18 +CPD-20178 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20178 InChI InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 C23H29ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20178 InChIKey PBSFHHQIJGTBQH-NDVLAHOZSA-N Marvin 26.1 7 2026-09-18 +CPD-20179 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO6 0 Marvin 26.1 7 2026-09-18 +CPD-20179 InChI InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1 C24H29ClO6 0 Marvin 26.1 7 2026-09-18 +CPD-20179 InChIKey QETHRCCHQRWBIJ-OXKPQTCESA-N Marvin 26.1 7 2026-09-18 +CPD-20180 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(O)c1 C24H30O6 0 Marvin 26.1 7 2026-09-18 +CPD-20180 InChI InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3/t14-,17+,19-,23-,24+/m1/s1 C24H30O6 0 Marvin 26.1 7 2026-09-18 +CPD-20180 InChIKey ISKWRTCZWOXOOF-GNMVUSIZSA-N Marvin 26.1 7 2026-09-18 +CPD-20181 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C([O-])=O)[C@]12O C23H27O7 -1 Marvin 26.1 7 2026-09-18 +CPD-20181 InChI InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27)/p-1/t12-,15+,17-,22-,23+/m1/s1 C23H27O7 -1 Marvin 26.1 7 2026-09-18 +CPD-20181 InChIKey AOCKXACXCVTXBB-NJHYUGCKSA-M Marvin 26.1 7 2026-09-18 +CPD-20182 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl C24H33ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20182 InChI InChI=1S/C24H33ClO7/c1-11-18(15(27)6-16(31-5)19(11)25)21(29)32-17-9-23(4)13-8-22(2,3)7-12(13)20(28)14(10-26)24(17,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 C24H33ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20182 InChIKey CDZOUKIQVOWDFN-DRCOUIQZSA-N Marvin 26.1 7 2026-09-18 +CPD-20183 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl C24H33ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-20183 InChI InChI=1S/C24H33ClO8/c1-10-16(13(27)6-14(32-5)18(10)25)21(30)33-15-8-23(4)17-11(7-22(2,3)20(17)29)19(28)12(9-26)24(15,23)31/h6,11-12,15,17,19-20,26-29,31H,7-9H2,1-5H3/t11-,12-,15-,17-,19+,20-,23-,24+/m1/s1 C24H33ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-20183 InChIKey LQTJAFFCCNXSBS-BMJVCCQBSA-N Marvin 26.1 7 2026-09-18 +CPD-20184 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4CC(C=O)=C23)c(C)c1Cl C24H29ClO5 0 Marvin 26.1 7 2026-09-18 +CPD-20184 InChI InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15+,18-,24-/m1/s1 C24H29ClO5 0 Marvin 26.1 7 2026-09-18 +CPD-20184 InChIKey HTYGPZSURXEEQG-OGWDGIBJSA-N Marvin 26.1 7 2026-09-18 +CPD-20186 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4CC(C=O)=C23)c(O)c1 C24H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-20186 InChI InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3/t14-,17+,19-,24-/m1/s1 C24H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-20186 InChIKey HWLRIFRIRNSGBG-FYZPGWFASA-N Marvin 26.1 7 2026-09-18 +CPD-20187 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3CC(C=O)=C12 C23H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-20187 InChI InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5,7,11,13,16,18,25-26H,6,8-10H2,1-4H3/t13-,16+,18-,23-/m1/s1 C23H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-20187 InChIKey YKJKVMVWEPRNEG-APQAJVFDSA-N Marvin 26.1 7 2026-09-18 +CPD-20188 SMILE COc1cc(O)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20188 InChI InChI=1S/C24H31ClO7/c1-11-17(14(26)7-15(31-5)19(11)25)21(29)32-10-13-6-12-8-22(2,3)20(28)18(12)23(4)9-16(27)24(13,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12?,16-,18-,20-,23-,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20188 InChIKey CJNLXKYQKWFRHQ-NKKOJTMQSA-N Marvin 26.1 7 2026-09-18 +CPD-20189 SMILE COc1cc(C)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 C24H32O7 0 Marvin 26.1 7 2026-09-18 +CPD-20189 InChI InChI=1S/C24H32O7/c1-12-6-15(30-5)8-16(25)18(12)21(28)31-11-14-7-13-9-22(2,3)20(27)19(13)23(4)10-17(26)24(14,23)29/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3/t13?,17-,19-,20-,23-,24+/m1/s1 C24H32O7 0 Marvin 26.1 7 2026-09-18 +CPD-20189 InChIKey LBEGSQVVWJVFHH-MFWOBCTISA-N Marvin 26.1 7 2026-09-18 +CPD-20190 SMILE C[C@]12C[C@@H](O)[C@@]1(O)C(CO)=C[C@]1(O)CC(C)(C)[C@H](O)[C@H]21 C15H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-20190 InChI InChI=1S/C15H24O5/c1-12(2)7-14(19)4-8(6-16)15(20)9(17)5-13(15,3)10(14)11(12)18/h4,9-11,16-20H,5-7H2,1-3H3/t9-,10-,11-,13-,14+,15+/m1/s1 C15H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-20190 InChIKey LQKHQNLULMMOOE-SCHIXGKNSA-N Marvin 26.1 7 2026-09-18 +CPD-20192 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CC(C)(C)[C@@H]3O)C=C(C=O)[C@]12O C23H28O7 0 Marvin 26.1 7 2026-09-18 +CPD-20192 InChI InChI=1S/C23H28O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,10,12,16,18-19,25-27,29H,8-9H2,1-4H3/t12-,16-,18-,19-,22-,23+/m1/s1 C23H28O7 0 Marvin 26.1 7 2026-09-18 +CPD-20192 InChIKey VNRLQDGXGABKPC-METLCYJQSA-N Marvin 26.1 7 2026-09-18 +CPD-20193 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O C23H28O8 0 Marvin 26.1 7 2026-09-18 +CPD-20193 InChI InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 C23H28O8 0 Marvin 26.1 7 2026-09-18 +CPD-20193 InChIKey BYWJNFQCWYEWHX-KLMFUOAUSA-N Marvin 26.1 7 2026-09-18 +CPD-20194 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-20194 InChI InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 C24H29ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-20194 InChIKey RCBZBPPFXBBNCD-IQEKTTGQSA-N Marvin 26.1 7 2026-09-18 +CPD-20195 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(O)c1 C24H32O8 0 Marvin 26.1 7 2026-09-18 +CPD-20195 InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H32O8 0 Marvin 26.1 7 2026-09-18 +CPD-20195 InChIKey XXMVVKDVYBWXPQ-QSNWBFGMSA-N Marvin 26.1 7 2026-09-18 +CPD-20196 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20196 InChI InChI=1S/C24H31ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,16-17,26-27,29-30H,8-11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20196 InChIKey MTMJUSLUGGIJKC-FUVFEPFRSA-N Marvin 26.1 7 2026-09-18 +CPD-20197 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O C23H27ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20197 InChI InChI=1S/C23H27ClO7/c1-11-17(13(26)5-14(27)18(11)24)19(28)31-16-8-21(4)15-7-20(2,3)10-22(15,29)6-12(9-25)23(16,21)30/h5-6,9,15-16,26-27,29-30H,7-8,10H2,1-4H3/t15-,16-,21-,22+,23+/m1/s1 C23H27ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20197 InChIKey YLRYEAULWVNKHX-ORDITMOKSA-N Marvin 26.1 7 2026-09-18 +CPD-20198 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1 C24H30O8 0 Marvin 26.1 7 2026-09-18 +CPD-20198 InChI InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H30O8 0 Marvin 26.1 7 2026-09-18 +CPD-20198 InChIKey PETDNGRBYPTDNI-QSNWBFGMSA-N Marvin 26.1 7 2026-09-18 +CPD-20199 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O C23H30O7 0 Marvin 26.1 7 2026-09-18 +CPD-20199 InChI InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1 C23H30O7 0 Marvin 26.1 7 2026-09-18 +CPD-20199 InChIKey ABFOJGYAILKEJB-MTJRIOAFSA-N Marvin 26.1 7 2026-09-18 +CPD-202 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-202 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-202 InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-I Marvin 26.1 7 2026-09-18 +CPD-20200 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C=O)[C@]12O C23H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-20200 InChI InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 C23H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-20200 InChIKey SJZRUQOYQZRISL-IDOJSZHESA-N Marvin 26.1 7 2026-09-18 +CPD-20201 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20201 InChI InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 C24H29ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20201 InChIKey XOGUZUVXPLTDMB-FUVFEPFRSA-N Marvin 26.1 7 2026-09-18 +CPD-20202 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](CC(C)(C)[C@@H]4O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20202 InChI InChI=1S/C24H29ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,10,12,16,18,20,27-28,30H,8-9H2,1-5H3/t12-,16-,18-,20-,23-,24+/m1/s1 C24H29ClO7 0 Marvin 26.1 7 2026-09-18 +CPD-20202 InChIKey LNEWYAZEAYTKQI-UEXMDZLUSA-N Marvin 26.1 7 2026-09-18 +CPD-20203 SMILE CCc1c(CC2=C(C)C3C(N2)\C(CC3=O)=C2\N[C@@H]([C@@H](C)[C@@H]2CCC([O-])=O)C([O-])=O)[nH]c(CC2(O)N=C([O-])C(C)=C2C=C)c1CO C33H39N4O8 -3 Marvin 26.1 7 2026-09-18 +CPD-20203 InChI InChI=1S/C33H42N4O8/c1-6-17-20(13-38)24(12-33(45)21(7-2)15(4)31(42)37-33)34-23(17)11-22-16(5)27-25(39)10-19(30(27)35-22)29-18(8-9-26(40)41)14(3)28(36-29)32(43)44/h7,14,18,27-28,30,34-36,38,45H,2,6,8-13H2,1,3-5H3,(H,37,42)(H,40,41)(H,43,44)/p-3/b29-19+/t14-,18-,27?,28-,30?,33?/m0/s1 C33H39N4O8 -3 Marvin 26.1 7 2026-09-18 +CPD-20203 InChIKey LYQKBOSZCGRRCF-HEMFHTGPSA-K Marvin 26.1 7 2026-09-18 +CPD-20204 SMILE CCc1c(CC2=C(C)C3C(N2)\C(C(=O)C3=O)=C2\N[C@@H]([C@@H](C)[C@@H]2CCC([O-])=O)C([O-])=O)[nH]c(CC2(O)N=C([O-])C(C)=C2C=C)c1CO C33H37N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-20204 InChI InChI=1S/C33H40N4O9/c1-6-16-18(12-38)22(11-33(46)19(7-2)14(4)31(43)37-33)34-21(16)10-20-15(5)24-28(35-20)25(30(42)29(24)41)27-17(8-9-23(39)40)13(3)26(36-27)32(44)45/h7,13,17,24,26,28,34-36,38,46H,2,6,8-12H2,1,3-5H3,(H,37,43)(H,39,40)(H,44,45)/p-3/b27-25-/t13-,17-,24?,26-,28?,33?/m0/s1 C33H37N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-20204 InChIKey VMGFYXBYQDFQNZ-KOKIPHPPSA-K Marvin 26.1 7 2026-09-18 +CPD-20205 SMILE Oc1ccc2N[C-](Sc2c1)C#N C8H5N2OS -1 Marvin 26.1 7 2026-09-18 +CPD-20205 InChI InChI=1S/C8H5N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,10-11H/q-1 C8H5N2OS -1 Marvin 26.1 7 2026-09-18 +CPD-20205 InChIKey NRZKYVXFXGOFFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20206 SMILE Oc1ccc2nc(sc2c1)C1=N[C@@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-20206 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-20206 InChIKey BJGNCJDXODQBOB-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-20207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 +CPD-20207 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18+,22+,23+,24-,30+/m0/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 +CPD-20207 InChIKey UIZNKBFSRZHFMA-UMHTZZNJSA-I Marvin 26.1 7 2026-09-18 +CPD-20208 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]2CSC(=N2)c2nc3ccc(O)cc3s2)[C@@H](O)[C@H]1O C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 +CPD-20208 InChI InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11+,14+,15+,20+/m0/s1 C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 +CPD-20208 InChIKey DVLIEEOCYVGZDS-GAWQNOGWSA-N Marvin 26.1 7 2026-09-18 +CPD-20209 SMILE [NH3+]C(CSc1cc(O)ccc1O)C([O-])=O C9H11NO4S 0 Marvin 26.1 7 2026-09-18 +CPD-20209 InChI InChI=1S/C9H11NO4S/c10-6(9(13)14)4-15-8-3-5(11)1-2-7(8)12/h1-3,6,11-12H,4,10H2,(H,13,14) C9H11NO4S 0 Marvin 26.1 7 2026-09-18 +CPD-20209 InChIKey PPIPYRLQCKPBQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-2021 SMILE CC[C@]1(C)OC1CC\C(C)=C\CC\C(C)=C\C([O-])=O C16H25O3 -1 Marvin 26.1 7 2026-09-18 +CPD-2021 InChI InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14?,16-/m0/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-18 +CPD-2021 InChIKey CZRJNVJQSPMQTQ-UKGUQDEXSA-M Marvin 26.1 7 2026-09-18 +CPD-20210 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]2CSC(=N2)c2nc3ccc(O)cc3s2)[C@@H](O)[C@H]1O C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 +CPD-20210 InChI InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11-,14-,15-,20-/m1/s1 C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 +CPD-20210 InChIKey DVLIEEOCYVGZDS-RIWZETFMSA-N Marvin 26.1 7 2026-09-18 +CPD-20211 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 +CPD-20211 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18-,22-,23-,24+,30-/m1/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 +CPD-20211 InChIKey UIZNKBFSRZHFMA-FDGSWQJKSA-I Marvin 26.1 7 2026-09-18 +CPD-20212 SMILE Oc1ccc2nc(sc2c1)-c1nc(cs1)C([O-])=O C11H5N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-20212 InChI InChI=1S/C11H6N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-4,14H,(H,15,16)/p-1 C11H5N2O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD-20212 InChIKey CYCGRDQQIOGCKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20213 SMILE CN1C(=O)C=C(C)c2cc3C(C)=CC(=O)N4C(C[NH3+])COc(c12)c34 C18H20N3O3 1 Marvin 26.1 7 2026-09-18 +CPD-20213 InChI InChI=1S/C18H19N3O3/c1-9-4-14(22)20(3)16-12(9)6-13-10(2)5-15(23)21-11(7-19)8-24-18(16)17(13)21/h4-6,11H,7-8,19H2,1-3H3/p+1 C18H20N3O3 1 Marvin 26.1 7 2026-09-18 +CPD-20213 InChIKey BJHHVEWRGQETER-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20214 SMILE CC(C)[C@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-20214 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-20214 InChIKey QMAYBMKBYCGXDH-KFWWJZLASA-N Marvin 26.1 7 2026-09-18 +CPD-20215 SMILE CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20215 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-20215 InChIKey KONGRWVLXLWGDV-RODWMJHOSA-N Marvin 26.1 7 2026-09-18 +CPD-20216 SMILE 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InChI=1S/C20H32O2/c1-12-9-20-8-7-15-18(2,3)17(22)14(21)11-19(15,4)16(20)6-5-13(12)10-20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14-,15-,16+,17-,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-20322 InChIKey WNDMUTXXXQEUPV-VWZCVCQNSA-N Marvin 26.1 7 2026-09-18 +CPD-20323 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1CC3 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-20323 InChI InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15+,16-,17+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-20323 InChIKey KMRGROLDAASNIW-UELOQWINSA-N Marvin 26.1 7 2026-09-18 +CPD-20324 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CC(=O)C[C@@]3(C)[C@@H]2CC=C1C=C C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-20324 InChI InChI=1S/C20H30O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,16-18H,1,8-12H2,2-5H3/t13-,16-,17-,18-,20+/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-20324 InChIKey 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InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/p-3/b14-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20328 InChIKey SDXCRASCLFBFND-SDNWHVSQSA-K Marvin 26.1 7 2026-09-18 +CPD-20329 SMILE CC([O-])=N[C@@H](CO)C([O-])=O C5H7NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-20329 InChI InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/p-2/t4-/m0/s1 C5H7NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-20329 InChIKey JJIHLJJYMXLCOY-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-20330 SMILE C[C@@H](O)[C@H](N=C(C)[O-])C([O-])=O C6H9NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-20330 InChI InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/p-2/t3-,5+/m1/s1 C6H9NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-20330 InChIKey PEDXUVCGOLSNLQ-WUJLRWPWSA-L Marvin 26.1 7 2026-09-18 +CPD-20331 SMILE C[C@H](N=C(C)[O-])C([O-])=O C5H7NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-20331 InChI InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H7NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-20331 InChIKey KTHDTJVBEPMMGL-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +CPD-20332 SMILE [NH3+]C(CCCC([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-20332 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-20332 InChIKey GMKMEZVLHJARHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20333 SMILE [O-]C(=O)C1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20333 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20333 InChIKey HXEACLLIILLPRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20336 SMILE CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C11H11NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-20336 InChI InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/p-2/t10-/m0/s1 C11H11NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-20336 InChIKey CAHKINHBCWCHCF-JTQLQIEISA-L Marvin 26.1 7 2026-09-18 +CPD-20338 SMILE CC(C)[C@H](N=C(C)O)C([O-])=O C7H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20338 InChI InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20338 InChIKey IHYJTAOFMMMOPX-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-20340 SMILE CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-20340 InChI InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-20340 InChIKey JCMUOFQHZLPHQP-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +CPD-20341 SMILE CC(C)[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20341 InChI InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20341 InChIKey STKYPAFSDFAEPH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-20342 SMILE [NH3+]CC([O-])=N[C@@H](CO)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20342 InChI InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20342 InChIKey BCCRXDTUTZHDEU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-20343 SMILE CC[C@H](C)[C@H](N=C([O-])C[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20343 InChI InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20343 InChIKey KGVHCTWYMPWEGN-FSPLSTOPSA-M Marvin 26.1 7 2026-09-18 +CPD-20345 SMILE [NH3+]CC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C11H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20345 InChI InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/p-1/t9-/m0/s1 C11H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20345 InChIKey JBCLFWXMTIKCCB-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +CPD-20346 SMILE [NH3+]CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C11H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20346 InChI InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/p-1/t9-/m0/s1 C11H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20346 InChIKey XBGGUPMXALFZOT-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +CPD-20347 SMILE [NH3+]CC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20347 InChI InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/p-1/t11-/m0/s1 C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20347 InChIKey AJHCSUXXECOXOY-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD-20348 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20348 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20348 InChIKey DEFJQIDDEAULHB-IMJSIDKUSA-M Marvin 26.1 7 2026-09-18 +CPD-20349 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C8H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20349 InChI InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 C8H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20349 InChIKey WPWUFUBLGADILS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +CPD-20350 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20350 InChI InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t5-,6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20350 InChIKey ZSOICJZJSRWNHX-ACZMJKKPSA-M Marvin 26.1 7 2026-09-18 +CPD-20351 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C13H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20351 InChI InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/p-2/t9-,10-/m0/s1 C13H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20351 InChIKey YZQCXOFQZKCETR-UWVGGRQHSA-L Marvin 26.1 7 2026-09-18 +CPD-20353 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C9H11N2O7 -3 Marvin 26.1 7 2026-09-18 +CPD-20353 InChI InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/p-3/t4-,5-/m0/s1 C9H11N2O7 -3 Marvin 26.1 7 2026-09-18 +CPD-20353 InChIKey CKAJHWFHHFSCDT-WHFBIAKZSA-K Marvin 26.1 7 2026-09-18 +CPD-20354 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CCC([O-])=O)C([O-])=O C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-20354 InChI InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/p-2/t4-,5+,7+/m1/s1 C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-20354 InChIKey JSIQVRIXMINMTA-ZDLURKLDSA-L Marvin 26.1 7 2026-09-18 +CPD-20355 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20355 InChI InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1 C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20355 InChIKey ZKQOUHVVXABNDG-IUCAKERBSA-M Marvin 26.1 7 2026-09-18 +CPD-20356 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20356 InChI InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20356 InChIKey OCYROESYHWUPBP-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 +CPD-20357 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O C12H23N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20357 InChI InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/p-1/t7-,8-,9-,10-/m0/s1 C12H23N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20357 InChIKey BCVIOZZGJNOEQS-XKNYDFJKSA-M Marvin 26.1 7 2026-09-18 +CPD-20358 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20358 InChI InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/p-2/t5-,6-,8-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20358 InChIKey HZYHBDVRCBDJJV-HAFWLYHUSA-L Marvin 26.1 7 2026-09-18 +CPD-20359 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20359 InChI InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20359 InChIKey QNBYCZTZNOVDMI-HGNGGELXSA-M Marvin 26.1 7 2026-09-18 +CPD-20360 SMILE O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCC[NH2+]1)C([O-])=O C10H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-20360 InChI InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1 C10H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-20360 InChIKey ONPXCLZMBSJLSP-CSMHCCOUSA-N Marvin 26.1 7 2026-09-18 +CPD-20361 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC([O-])=N1 C7H7N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-20361 InChI InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C7H7N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-20361 InChIKey HLPLTUJPJMFPMP-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +CPD-20362 SMILE [O-]C(=N)CCC(N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C10H11N3O5 -4 Marvin 26.1 7 2026-09-18 +CPD-20362 InChI InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/p-4/t5-,6?/m0/s1 C10H11N3O5 -4 Marvin 26.1 7 2026-09-18 +CPD-20362 InChIKey ILAITOFTZJRIFJ-ZBHICJROSA-J Marvin 26.1 7 2026-09-18 +CPD-20363 SMILE CC(C)C(N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C10H13N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-20363 InChI InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-3/t6-,8?/m0/s1 C10H13N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-20363 InChIKey DTSWLLBBGHRXQH-UUEFVBAFSA-K Marvin 26.1 7 2026-09-18 +CPD-20364 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20364 InChI InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,8-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20364 InChIKey UPJONISHZRADBH-XPUUQOCRSA-L Marvin 26.1 7 2026-09-18 +CPD-20365 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20365 InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/p-1/t11-,12-/m0/s1 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20365 InChIKey QZBUWPVZSXDWSB-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +CPD-20366 SMILE CC(C)C[C@@H]1[NH+]=C([O-])CN=C1[O-] C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20366 InChI InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1 C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20366 InChIKey VQFHWKRNHGHZTK-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-20367 SMILE CC(C)C[C@@H]1[NH+]=C([O-])[C@H](C)N=C1[O-] C9H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20367 InChI InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/p-1/t6-,7-/m0/s1 C9H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20367 InChIKey DBJPZCJQDRPOME-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +CPD-20368 SMILE [O-]C1=NCC(=O)N2CCC[C@@H]12 C7H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20368 InChI InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/p-1/t5-/m0/s1 C7H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20368 InChIKey OWOHLURDBZHNGG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-20369 SMILE CC(C)C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C11H17N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20369 InChI InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/p-1/t8-,9-/m0/s1 C11H17N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20369 InChIKey SZJNCZMRZAUNQT-IUCAKERBSA-M Marvin 26.1 7 2026-09-18 +CPD-20370 SMILE [O-]C(=O)CC[C@@H]1N=C([O-])[C@H](CCC([O-])=O)[NH+]=C1[O-] C10H11N2O6 -3 Marvin 26.1 7 2026-09-18 +CPD-20370 InChI InChI=1S/C10H14N2O6/c13-7(14)3-1-5-9(17)12-6(10(18)11-5)2-4-8(15)16/h5-6H,1-4H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/p-3/t5-,6-/m0/s1 C10H11N2O6 -3 Marvin 26.1 7 2026-09-18 +CPD-20370 InChIKey NDCKGUDRHBPJAQ-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +CPD-20371 SMILE [O-]C1=[NH+][C@@H](Cc2ccccc2)C([O-])=NC1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20371 InChI InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/p-1/t9-/m0/s1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20371 InChIKey UZOJHXFWJFSFAI-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +CPD-20372 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])CC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20372 InChI InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20372 InChIKey ZVDPYSVOZFINEE-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +CPD-20374 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20374 InChI InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t5-,6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20374 InChIKey RCFDOSNHHZGBOY-ACZMJKKPSA-M Marvin 26.1 7 2026-09-18 +CPD-20375 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20375 InChI InChI=1S/C11H20N2O5/c1-3-6(2)9(12)10(16)13-7(11(17)18)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20375 InChIKey KTGFOCFYOZQVRJ-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-18 +CPD-20376 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C11H19N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20376 InChI InChI=1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H19N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20376 InChIKey CNPNWGHRMBQHBZ-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-18 +CPD-20377 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=NCC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20377 InChI InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/p-1/t5-,7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20377 InChIKey UCGDDTHMMVWVMV-FSPLSTOPSA-M Marvin 26.1 7 2026-09-18 +CPD-20378 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20378 InChI InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t5-,6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20378 InChIKey TWVKGYNQQAUNRN-ACZMJKKPSA-M Marvin 26.1 7 2026-09-18 +CPD-20379 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20379 InChI InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20379 InChIKey BCXBIONYYJCSDF-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 +CPD-20380 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20380 InChI InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20380 InChIKey HSQGMTRYSIHDAC-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +CPD-20381 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20381 InChI InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20381 InChIKey MLTRLIITQPXHBJ-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +CPD-20382 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20382 InChI InChI=1S/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20382 InChIKey DVCSNHXRZUVYAM-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +CPD-20383 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20383 InChI InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-,8-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20383 InChIKey NFNVDJGXRFEYTK-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +CPD-20385 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20385 InChI InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20385 InChIKey MDSUKZSLOATHMH-IUCAKERBSA-M Marvin 26.1 7 2026-09-18 +CPD-20386 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20386 InChI InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20386 InChIKey ROHDXJUFQVRDAV-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-20387 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20387 InChI InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20387 InChIKey NFDYGNFETJVMSE-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +CPD-20388 SMILE [NH3+][C@@H](CO)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20388 InChI InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20388 InChIKey PPQRSMGDOHLTBE-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-20389 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20389 InChI InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/p-1/t7-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20389 InChIKey NLKUJNGEGZDXGO-XVKPBYJWSA-M Marvin 26.1 7 2026-09-18 +CPD-20390 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]([NH3+])C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20390 InChI InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20390 InChIKey PNVLWFYAPWAQMU-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 +CPD-20391 SMILE CC(C)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20391 InChI InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20391 InChIKey MYFMARDICOWMQP-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +CPD-20392 SMILE CCCC\C=C/CCCCCCCC([O-])=O C14H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20392 InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5- C14H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20392 InChIKey YWWVWXASSLXJHU-WAYWQWQTSA-M Marvin 26.1 7 2026-09-18 +CPD-20393 SMILE CCCCCCCC\C=C/CCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20393 InChI InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/p-1/b10-9- C19H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20393 InChIKey BBOWBNGUEWHNQZ-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-20394 SMILE CCCCCCCC\C=C\CCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20394 InChI InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/p-1/b10-9+ C19H35O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20394 InChIKey BBOWBNGUEWHNQZ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 +CPD-20397 SMILE CC(C)CCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20397 InChI InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-18 +CPD-204 InChIKey WZRRJZYYGOOHRC-AXLMTQBOSA-M Marvin 26.1 7 2026-09-18 +CPD-20400 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCO C20H41NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20400 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23) C20H41NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20400 InChIKey OTGQIQQTPXJQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20402 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H47NO4 0 Marvin 26.1 7 2026-09-18 +CPD-20402 InChI InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 C25H47NO4 0 Marvin 26.1 7 2026-09-18 +CPD-20402 InChIKey IPOLTUVFXFHAHI-WHIOSMTNSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H52O12P -1 Marvin 26.1 7 2026-09-18 +CPD-20405 InChIKey MXAFDFDAIFZFET-CZDOQZASSA-M Marvin 26.1 7 2026-09-18 +CPD-20406 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO C17H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-20406 InChI InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1 C17H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-20406 InChIKey DCBSHORRWZKAKO-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +CPD-20407 SMILE CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1NC(=[NH2+])N=C2[O-] C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-20407 InChI InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-20407 InChIKey OVYNGSFVYRPRCG-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD-20408 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C([O-])=NC1=N C10H14N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20408 InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/p-1/t6-,7+,8+/m0/s1 C10H14N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20408 InChIKey LUCHPKXVUGJYGU-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 +CPD-20409 SMILE OCCOCCOCCO C6H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-20409 InChI InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 C6H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-20409 InChIKey ZIBGPFATKBEMQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-2041 SMILE CC(C)[C@H]([NH3+])CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-2041 InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-2041 InChIKey GLUJNGJDHCTUJY-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD-20410 SMILE OCCOCCOCCOCCOCCO C10H22O6 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-20413 InChIKey FMPZXFBEGPUMKF-HUIUSYGUSA-N Marvin 26.1 7 2026-09-18 +CPD-20415 SMILE [NH3+][C@@H](CCCC[n+]1cc(CC[C@H]([NH3+])C([O-])=O)c(CCC[C@H]([NH3+])C([O-])=O)c(CC[C@H]([NH3+])C([O-])=O)c1)C([O-])=O C24H40N5O8 1 Marvin 26.1 7 2026-09-18 +CPD-20415 InChI InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1 C24H40N5O8 1 Marvin 26.1 7 2026-09-18 +CPD-20415 InChIKey VEVRNHHLCPGNDU-MUGJNUQGSA-O Marvin 26.1 7 2026-09-18 +CPD-20416 SMILE [NH3+]C(CCCC[n+]1cc(CCC([NH3+])C([O-])=O)cc(CCC([NH3+])C([O-])=O)c1CCCC([NH3+])C([O-])=O)C([O-])=O C24H40N5O8 1 Marvin 26.1 7 2026-09-18 +CPD-20416 InChI InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1 C24H40N5O8 1 Marvin 26.1 7 2026-09-18 +CPD-20416 InChIKey RGXCTRIQQODGIZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20417 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20417 InChI InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20417 InChIKey BXJMMHFVUAQJBV-WSZKGZBVSA-N Marvin 26.1 7 2026-09-18 +CPD-20418 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-20418 InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-20418 InChIKey GBFPAYOKITZRAZ-XALYZVBKSA-N Marvin 26.1 7 2026-09-18 +CPD-20419 SMILE CC12OC1[C@]13C[C@H]2CC[C@H]1[C@]1(C)CC(=O)C(=O)C(C)(C)[C@H]1CC3 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-20419 InChI InChI=1S/C20H28O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-14,16H,5-10H2,1-4H3/t11-,13-,14+,16?,18-,19?,20-/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-20419 InChIKey QIWFJOONKZIJEL-JAFGCQSDSA-N Marvin 26.1 7 2026-09-18 +CPD-2042 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-2042 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-2042 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-18 +CPD-20420 SMILE CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20420 InChI InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27-,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20420 InChIKey VLRYIIPJIVGFIV-PXCMFJNASA-N Marvin 26.1 7 2026-09-18 +CPD-20421 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-20421 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)40(41,42)29-28-39(37,9)10/h11-14,16-21,23-26,41-42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-20421 InChIKey NMQZISAUULLQSP-QQGJMDNJSA-N Marvin 26.1 7 2026-09-18 +CPD-20422 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-20422 InChI InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38?/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-20422 InChIKey RNQDFWZVKBSPOZ-NBDHXNPCSA-N Marvin 26.1 7 2026-09-18 +CPD-20423 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)[C@@H](O)CC1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-20423 InChI InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)40(43,44)37(42)27-39(36,9)10/h11-24,34,37,41-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-20423 InChIKey JLZLUWUJOFLXHE-ZNQVSPAOSA-N Marvin 26.1 7 2026-09-18 +CPD-20425 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20425 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20425 InChIKey ITSJHBXHRYIFLX-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 +CPD-20426 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-18 +CPD-20426 InChI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37?/m0/s1 C40H54O4 0 Marvin 26.1 7 2026-09-18 +CPD-20426 InChIKey DNKQGUYVWUAYIE-YNMKFKMASA-N Marvin 26.1 7 2026-09-18 +CPD-20427 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)[C@@H](O)CC1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-18 +CPD-20427 InChI InChI=1S/C40H54O5/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-38(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)40(44,45)36(42)26-39(34,9)10/h11-24,35-36,41-42,44-45H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-18 +CPD-20427 InChIKey FXGRLMRSIUVXCI-UWFIBFSHSA-N Marvin 26.1 7 2026-09-18 +CPD-20428 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20428 InChI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,36-37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20428 InChIKey CCPLINBVPZXDFY-ROKXECAJSA-N Marvin 26.1 7 2026-09-18 +CPD-20429 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-18 +CPD-20429 InChI InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(42)36(41)27-39(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(43,44)26-25-38(35,7)8/h11-24,36,41,43-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ C40H54O4 0 Marvin 26.1 7 2026-09-18 +CPD-20429 InChIKey PXWOXJLHXFRHEW-ROKXECAJSA-N Marvin 26.1 7 2026-09-18 +CPD-2043 SMILE O=C1C[C@H](Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-2043 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-2043 InChIKey ZONYXWQDUYMKFB-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +CPD-20430 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20430 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20430 InChIKey LKJRXYMJDDAXEN-LZLHAIBVSA-K Marvin 26.1 7 2026-09-18 +CPD-20431 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20431 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20431 InChIKey YBDUXZKWDIUNSG-JPNUPGBZSA-N Marvin 26.1 7 2026-09-18 +CPD-20432 SMILE COC(C)(CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC=C2C)C=C C21H36O 0 Marvin 26.1 7 2026-09-18 +CPD-20432 InChI InChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 +CPD-20432 InChIKey VRVYZZJPEDVTBX-POFDQXHJSA-N Marvin 26.1 7 2026-09-18 +CPD-20433 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20433 InChI InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20433 InChIKey PQTMZYKTDFKGKV-LZLHAIBVSA-N Marvin 26.1 7 2026-09-18 +CPD-20434 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20434 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20434 InChIKey YBDUXZKWDIUNSG-OMQSBVIBSA-N Marvin 26.1 7 2026-09-18 +CPD-20435 SMILE C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20435 InChI InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-11+/t17-,18-,19+,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20435 InChIKey PQTMZYKTDFKGKV-UUMJGGROSA-N Marvin 26.1 7 2026-09-18 +CPD-20436 SMILE CC1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20436 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16?,17-,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20436 InChIKey BXBWAHVSCRSIHO-MYELECPLSA-K Marvin 26.1 7 2026-09-18 +CPD-20437 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11C[C@@](C)(CO1)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-20437 InChI InChI=1S/C20H34O/c1-7-18(5)13-20(21-14-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 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C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20462 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9-,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20462 InChIKey JODIKEOQZLFXPK-AVOXIQDMSA-L Marvin 26.1 7 2026-09-18 +CPD-20463 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H52O4 0 Marvin 26.1 7 2026-09-18 +CPD-20463 InChI InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 C30H52O4 0 Marvin 26.1 7 2026-09-18 +CPD-20463 InChIKey JLYBBRAAICDTIS-AYEHCKLZSA-N Marvin 26.1 7 2026-09-18 +CPD-20464 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C36H62O9 0 Marvin 26.1 7 2026-09-18 +CPD-20464 InChI InChI=1S/C36H62O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 +CPD-20464 InChIKey LLZGAVAIPZROOJ-FDWAMWGASA-N Marvin 26.1 7 2026-09-18 +CPD-20465 SMILE [NH3+][C@@H](CCC([O-])=NP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 +CPD-20465 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-2-4(8)7-14(11,12)13/h3H,1-2,6H2,(H,9,10)(H3,7,8,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 +CPD-20465 InChIKey SXNYIVOHZKYIJV-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +CPD-20469 SMILE CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O C12H12ClNO2S 0 Marvin 26.1 7 2026-09-18 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CC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20472 InChI InChI=1S/C15H28O7P2/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-21-24(19,20)22-23(16,17)18/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/t12-,13?,15+/m0/s1 C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20472 InChIKey SSOUWUHBWJPFIP-RMTCENKZSA-K Marvin 26.1 7 2026-09-18 +CPD-20473 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20473 InChI InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20473 InChIKey KABSNIWLJXCBGG-OQSIWNGOSA-N Marvin 26.1 7 2026-09-18 +CPD-20474 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20474 InChI InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20474 InChIKey YOXYJGZFQYXPHZ-AEBUGLRVSA-N Marvin 26.1 7 2026-09-18 +CPD-20475 SMILE CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3C(=C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C(=C)CC[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20475 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20475 InChIKey GESZMTVZGWZBPW-IHIDZKKCSA-N Marvin 26.1 7 2026-09-18 +CPD-20476 SMILE CC1=C(CCC2=C(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20476 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h23-26,31-32H,9-18H2,1-8H3/t23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-20476 InChIKey CNHOGQMRRDHYGI-NJCGARBWSA-N Marvin 26.1 7 2026-09-18 +CPD-20477 SMILE OC[C@H]1OC(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@@H]1O C12H13FN2O9 0 Marvin 26.1 7 2026-09-18 +CPD-20477 InChI InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12?/m1/s1 C12H13FN2O9 0 Marvin 26.1 7 2026-09-18 +CPD-20477 InChIKey UFSBFVZQJZMIOU-PRFVCTMUSA-N Marvin 26.1 7 2026-09-18 +CPD-20478 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 C16H18O8 0 Marvin 26.1 7 2026-09-18 +CPD-20478 InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1 C16H18O8 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 +CPD-20482 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 +CPD-20482 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 +CPD-20483 SMILE [NH3+][C@@H](CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-20483 InChI InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-20483 InChIKey JPKNLFVGUZRHOB-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +CPD-20484 SMILE CC12C([NH+]=C([O-])N=C1[O-])C1(C)C2[NH+]=C([O-])N=C1[O-] C10H10N4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20484 InChI InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)10(2)4(9)12-8(18)14-6(10)16/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)/p-2 C10H10N4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-20484 InChIKey PVUJRIKJHMXMHU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-20485 SMILE [O-]C1=[NH+]C2C(C3[NH+]=C([O-])NC(=[NH2+])C23)C(=[NH2+])N1 C8H12N6O2 2 Marvin 26.1 7 2026-09-18 +CPD-20485 InChI InChI=1S/C8H10N6O2/c9-5-1-3(11-7(15)13-5)2-4(1)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16)/p+2 C8H12N6O2 2 Marvin 26.1 7 2026-09-18 +CPD-20485 InChIKey WVVCOOSVQMWLPA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-20486 SMILE CC12C3[NH+]=C([O-])NC(=[NH2+])C3C1[NH+]=C([O-])N=C2[O-] C9H11N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-20486 InChI InChI=1S/C9H11N5O3/c1-9-3-2(5(10)13-7(16)11-3)4(9)12-8(17)14-6(9)15/h2-4H,1H3,(H3,10,11,13,16)(H2,12,14,15,17) C9H11N5O3 0 Marvin 26.1 7 2026-09-18 +CPD-20486 InChIKey UOEANQNOUDODJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20487 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CCC=O C15H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-20487 InChI InChI=1S/C15H24O2/c1-13(9-5-11-15(3)17)7-4-8-14(2)10-6-12-16/h8-9,12H,4-7,10-11H2,1-3H3/b13-9-,14-8- C15H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-20487 InChIKey WFSIQNRAWDRWLN-RDBXOABQSA-N Marvin 26.1 7 2026-09-18 +CPD-20490 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C35H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-20490 InChI InChI=1S/C35H56O2/c1-29(17-9-19-31(3)21-11-23-33(5)25-13-27-35(7)37)15-8-16-30(2)18-10-20-32(4)22-12-24-34(6)26-14-28-36/h16-17,20-21,24-25,28H,8-15,18-19,22-23,26-27H2,1-7H3/b29-17-,30-16-,31-21-,32-20-,33-25-,34-24- C35H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-20490 InChIKey GYBKMNJQFMRDFF-XICDALQFSA-N Marvin 26.1 7 2026-09-18 +CPD-20491 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-20491 InChI InChI=1S/C30H48O2/c1-25(14-8-16-27(3)18-10-20-29(5)22-12-24-31)13-7-15-26(2)17-9-19-28(4)21-11-23-30(6)32/h13,16-17,20-21,24H,7-12,14-15,18-19,22-23H2,1-6H3/b25-13-,26-17-,27-16-,28-21-,29-20- C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-20491 InChIKey GNTMGONHHNIIEZ-SPRGFVSNSA-N Marvin 26.1 7 2026-09-18 +CPD-20492 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C25H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-20492 InChI InChI=1S/C25H40O2/c1-21(13-7-15-23(3)17-9-19-25(5)27)11-6-12-22(2)14-8-16-24(4)18-10-20-26/h12-13,16-17,20H,6-11,14-15,18-19H2,1-5H3/b21-13-,22-12-,23-17-,24-16- C25H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-20492 InChIKey AUAQHZRUZZNMIN-WOODHJLYSA-N Marvin 26.1 7 2026-09-18 +CPD-20493 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-20493 InChI InChI=1S/C20H32O2/c1-17(10-6-12-19(3)14-8-16-21)9-5-11-18(2)13-7-15-20(4)22/h9,12-13,16H,5-8,10-11,14-15H2,1-4H3/b17-9-,18-13-,19-12- C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-20493 InChIKey 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InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1 C41H68NO15 1 Marvin 26.1 7 2026-09-18 +CPD-20496 InChIKey LQCLVBQBTUVCEQ-QTFUVMRISA-O Marvin 26.1 7 2026-09-18 +CPD-20497 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])cc([O-])c(c2O1)-c1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C30H15O10 -3 Marvin 26.1 7 2026-09-18 +CPD-20497 InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-18 +CPD-20497 InChIKey YUSWMAULDXZHPY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-20498 SMILE ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H6Cl8 0 Marvin 26.1 7 2026-09-18 +CPD-20498 InChI 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InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/p-2/t28-,31-,32-,33-/m0/s1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-18 +CPD-20506 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-L Marvin 26.1 7 2026-09-18 +CPD-20508 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([O-])=O)C([O-])=O C12H11NO11P -3 Marvin 26.1 7 2026-09-18 +CPD-20508 InChI InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO11P -3 Marvin 26.1 7 2026-09-18 +CPD-20508 InChIKey QZWRRRIWSQHKCZ-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-18 +CPD-20509 SMILE CC1=C[C@H](O\C=C2/[C@@H]3Cc4ccccc4[C@@H]3OC2=O)OC1=O C17H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-20509 InChI InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14+,15-/m0/s1 C17H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-20509 InChIKey XHSDUVBUZOUAOQ-VEEPAONSSA-N Marvin 26.1 7 2026-09-18 +CPD-20510 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cc(c[n+](c2)[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@H]1O C22H24N6O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20510 InChI InChI=1S/C22H26N6O17P2/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(44-20)5-42-47(39,40)45-22(35)9-1-8(21(33)34)2-27(3-9)19-15(31)13(29)10(43-19)4-41-46(36,37)38/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,33,34,36,37,38,39,40)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C22H24N6O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20510 InChIKey XFGNNUKNRVMPRK-HISDBWNOSA-L Marvin 26.1 7 2026-09-18 +CPD-20511 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C(=O)SC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H16N2O11PS -1 Marvin 26.1 7 2026-09-18 +CPD-20512 SMILE [*]NC(=C)C([*])=O C3H3NO 0 Marvin 26.1 7 2026-09-18 +CPD-20513 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([S-])=O)C([O-])=O C12H11NO10PS -3 Marvin 26.1 7 2026-09-18 +CPD-20513 InChI InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO10PS -3 Marvin 26.1 7 2026-09-18 +CPD-20513 InChIKey ALIWKEBIEDUSIU-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-18 +CPD-20515 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cc(c[n+](c2)[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([S-])=O)[C@@H](O)[C@H]1O C22H24N6O16P2S -2 Marvin 26.1 7 2026-09-18 +CPD-20515 InChI InChI=1S/C22H26N6O16P2S/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(43-20)5-41-46(38,39)44-21(33)8-1-9(22(34)47)3-27(2-8)19-15(31)13(29)10(42-19)4-40-45(35,36)37/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,34,35,36,37,38,39,47)/p-2/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C22H24N6O16P2S -2 Marvin 26.1 7 2026-09-18 +CPD-20515 InChIKey BXFOCKPGPXKYAL-HISDBWNOSA-L Marvin 26.1 7 2026-09-18 +CPD-20517 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C(=O)SC[C@H]([NH2+][*])C([*])=O)C([S-])=O C15H16N2O10PS2 -1 Marvin 26.1 7 2026-09-18 +CPD-20518 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([S-])=O)C([S-])=O C12H11NO9PS2 -3 Marvin 26.1 7 2026-09-18 +CPD-20518 InChI InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO9PS2 -3 Marvin 26.1 7 2026-09-18 +CPD-20518 InChIKey KAWCHOIDVYCQHC-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-18 +CPD-20520 SMILE COCCCC\C(=N/OCC[NH3+])c1ccc(cc1)C(F)(F)F C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-20520 InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-20520 InChIKey CJOFXWAVKWHTFT-XSFVSMFZSA-O Marvin 26.1 7 2026-09-18 +CPD-20521 SMILE CCC[S@@](=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20521 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20521 InChIKey VXTGHWHFYNYFFV-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 +CPD-20522 SMILE CCC[S@](=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20522 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20522 InChIKey VXTGHWHFYNYFFV-IBGZPJMESA-N Marvin 26.1 7 2026-09-18 +CPD-20523 SMILE COC([O-])=[NH+]c1nc2ccc(SCCCO)cc2[nH]1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20523 InChI InChI=1S/C12H15N3O3S/c1-18-12(17)15-11-13-9-4-3-8(7-10(9)14-11)19-6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17) C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20523 InChIKey BPWSOQXIMDMJHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20524 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccccc3)cc2[nH]1 C15H13N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20524 InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20524 InChIKey HDDSHPAODJUKPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20525 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccc(O)cc3)cc2[nH]1 C15H13N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20525 InChI InChI=1S/C15H13N3O3S/c1-21-15(20)18-14-16-12-7-6-11(8-13(12)17-14)22-10-4-2-9(19)3-5-10/h2-8,19H,1H3,(H2,16,17,18,20) C15H13N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20525 InChIKey KFNQNAKZKBFJAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20526 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)c1ccccc1 C15H13N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20526 InChI InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-20526 InChIKey BEZZFPOZAYTVHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20527 SMILE CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20527 InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20527 InChIKey GUGOEEXESWIERI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20528 SMILE CC(C)(C)c1ccc(cc1)C(=O)CCC[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1 C32H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20528 InChI InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1 C32H40NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20528 InChIKey MJJALKDDGIKVBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20529 SMILE COc1ccc(CC[NH+]2CCC(CC2)[NH+]=C2Nc3ccccc3N2Cc2ccc(F)cc2)cc1 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 +CPD-20529 InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+2 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 +CPD-20529 InChIKey GXDALQBWZGODGZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-20530 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C C22H27NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20530 InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C22H27NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20530 InChIKey POZRVZJJTULAOH-LHZXLZLDSA-N Marvin 26.1 7 2026-09-18 +CPD-20531 SMILE CSc1ccc2Sc3ccccc3N(CCC3CCCC[NH+]3C)c2c1 C21H27N2S2 1 Marvin 26.1 7 2026-09-18 +CPD-20531 InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2S2 1 Marvin 26.1 7 2026-09-18 +CPD-20531 InChIKey KLBQZWRITKRQQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20532 SMILE CC[C@@H]1N=C([O-])[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 +CPD-20532 InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/p-4/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 +CPD-20532 InChIKey PMATZTZNYRCHOR-CGLBZJNRSA-J Marvin 26.1 7 2026-09-18 +CPD-20533 SMILE COc1ccc2cc(CCC(C)=O)ccc2c1 C15H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-20533 InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-20533 InChIKey BLXXJMDCKKHMKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20534 SMILE C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 +CPD-20534 InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 +CPD-20534 InChIKey SLVMESMUVMCQIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20535 SMILE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20535 InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20535 InChIKey IYIKLHRQXLHMJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20536 SMILE CN1C(=O)N(Cc2ccco2)c2[nH]c(C)nc2C1=O C12H12N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-20536 InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) C12H12N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-20536 InChIKey KGQZGCIVHYLPBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20537 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20537 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20537 InChIKey JBSCUHKPLGKXKH-ILYOTBPNSA-M Marvin 26.1 7 2026-09-18 +CPD-20538 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20538 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20538 InChIKey DXOYQVHGIODESM-KROJNAHFSA-M Marvin 26.1 7 2026-09-18 +CPD-20539 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20539 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20539 InChIKey DBWQSCSXHFNTMO-TYAUOURKSA-M Marvin 26.1 7 2026-09-18 +CPD-20540 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20540 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20540 InChIKey VBQNSZQZRAGRIX-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 +CPD-20541 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-20541 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-20541 InChIKey ZKSZEJFBGODIJW-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 +CPD-20542 SMILE C\C(CO)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-20542 InChI InChI=1S/C20H34O2/c1-6-20(5,22)15-9-14-18(3)11-7-10-17(2)12-8-13-19(4)16-21/h6,10,13-14,21-22H,1,7-9,11-12,15-16H2,2-5H3/b17-10+,18-14+,19-13- C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-20542 InChIKey FXCMHFSMYIMLRR-MIWIKGIMSA-N Marvin 26.1 7 2026-09-18 +CPD-20543 SMILE C\C(CC\C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CC\C(C)=C\CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C C32H54O12 0 Marvin 26.1 7 2026-09-18 +CPD-20543 InChI InChI=1S/C32H54O12/c1-6-32(5,44-31-29(40)27(38)25(36)23(17-34)43-31)15-9-14-20(3)11-7-10-19(2)12-8-13-21(4)18-41-30-28(39)26(37)24(35)22(16-33)42-30/h6,10,13-14,22-31,33-40H,1,7-9,11-12,15-18H2,2-5H3/b19-10+,20-14+,21-13-/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31+,32?/m1/s1 C32H54O12 0 Marvin 26.1 7 2026-09-18 +CPD-20543 InChIKey HQUVEBJUUSKUCJ-JQBAREHQSA-N Marvin 26.1 7 2026-09-18 +CPD-20544 SMILE OC1=CC([O-])=NC1 C4H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-20544 InChI InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1,6H,2H2,(H,5,7)/p-1 C4H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-20544 InChIKey RUXHWBMJNBBYNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20546 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC23OC([C@@H]1C)C(=O)C[C@]2(C)O[C@H](C)C3C([O-])=O C25H29NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-20546 InChI InChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/p-2/b7-6+,11-8+,18-15-/t12-,13-,14-,19?,20-,21?,24+,25?/m1/s1 C25H29NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-20546 InChIKey YDAVVQGHGNWHJN-VKHKOGBQSA-L Marvin 26.1 7 2026-09-18 +CPD-20548 SMILE Oc1ccc(Br)cc1Br C6H4Br2O 0 Marvin 26.1 7 2026-09-18 +CPD-20548 InChI InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Br2O 0 Marvin 26.1 7 2026-09-18 +CPD-20548 InChIKey FAXWFCTVSHEODL-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C8H2Br6N2/c9-1-3(11)7(13)15-5(1)6-2(10)4(12)8(14)16-6/h15-16H C8H2Br6N2 0 Marvin 26.1 7 2026-09-18 +CPD-20553 InChIKey CKUAYXRLIBAUTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20554 SMILE Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br C10H4Br5NO 0 Marvin 26.1 7 2026-09-18 +CPD-20554 InChI InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H C10H4Br5NO 0 Marvin 26.1 7 2026-09-18 +CPD-20554 InChIKey LXMNWKJHYOZUQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20555 SMILE Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 C12H6Br4O 0 Marvin 26.1 7 2026-09-18 +CPD-20555 InChI InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H C12H6Br4O 0 Marvin 26.1 7 2026-09-18 +CPD-20555 InChIKey XYBSIYMGXVUVGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20556 SMILE COc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 +CPD-20556 InChI InChI=1S/C13H8Br4O2/c1-18-12-6-8(15)5-10(17)13(12)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 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SMILE Oc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br C12H6Br4O2 0 Marvin 26.1 7 2026-09-18 +CPD-20560 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H C12H6Br4O2 0 Marvin 26.1 7 2026-09-18 +CPD-20560 InChIKey SNCQITRZEBFIRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20561 SMILE COc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 +CPD-20561 InChI InChI=1S/C13H8Br4O2/c1-18-13-10(17)5-8(15)6-12(13)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 +CPD-20561 InChIKey NVNCBGPDUILJTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20562 SMILE COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)cc1Br C13H8Br4O3 0 Marvin 26.1 7 2026-09-18 +CPD-20562 InChI InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3 C13H8Br4O3 0 Marvin 26.1 7 2026-09-18 +CPD-20562 InChIKey KMQWWGLIGSFYAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20563 SMILE [O-]c1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1[O-] C12H4Br4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-20563 InChI InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H/p-2 C12H4Br4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-20563 InChIKey FJIJWARHPUGHGQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-20564 SMILE Oc1cc(Br)cc2Oc3c(Br)cc(Br)cc3Oc12 C12H5Br3O3 0 Marvin 26.1 7 2026-09-18 +CPD-20564 InChI InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H C12H5Br3O3 0 Marvin 26.1 7 2026-09-18 +CPD-20564 InChIKey XZPITRJUKODSMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20565 SMILE COc1cc(Br)cc2Oc3c(Br)cc(Br)cc3Oc12 C13H7Br3O3 0 Marvin 26.1 7 2026-09-18 +CPD-20565 InChI InChI=1S/C13H7Br3O3/c1-17-9-3-7(15)5-11-13(9)19-10-4-6(14)2-8(16)12(10)18-11/h2-5H,1H3 C13H7Br3O3 0 Marvin 26.1 7 2026-09-18 +CPD-20565 InChIKey ISKZNWAHDOTSGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20566 SMILE Brc1c[nH]c(Br)c1Br C4H2Br3N 0 Marvin 26.1 7 2026-09-18 +CPD-20566 InChI InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H C4H2Br3N 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20570 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20571 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O C15H21N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-20571 InChI InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1 C15H21N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-20571 InChIKey KQFKHTAASHMYDJ-TWBCTODHSA-N Marvin 26.1 7 2026-09-18 +CPD-20572 SMILE OC1=C([O-])C=C(OC1=O)\C=C\c1ccc(O)c(O)c1 C13H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20572 InChI InChI=1S/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/p-1/b3-1+ C13H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20572 InChIKey KBZZJHPTCGVLDQ-HNQUOIGGSA-M Marvin 26.1 7 2026-09-18 +CPD-20573 SMILE O\C(=C\C(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20573 InChI InChI=1S/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/p-1/b3-1+,11-6+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20573 InChIKey IQCMUVAMSBTUJE-KFSGTSSPSA-M Marvin 26.1 7 2026-09-18 +CPD-20574 SMILE Oc1ccc(\C=C\C23OOC(O)(C(=O)O2)C([O-])=C3)cc1O C13H9O8 -1 Marvin 26.1 7 2026-09-18 +CPD-20574 InChI InChI=1S/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/p-1/b4-3+ C13H9O8 -1 Marvin 26.1 7 2026-09-18 +CPD-20574 InChIKey YKRIHJNBOCNWST-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +CPD-20575 SMILE [NH3+]CCc1c[nH]c2cccc(O)c12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-20575 InChI InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-20575 InChIKey FKIRTWDHOWAQGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20576 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-20576 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-20576 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20577 SMILE [NH3+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C10H12N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-20577 InChI InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)/p-1 C10H12N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-20577 InChIKey IKQGYCWFBVEAKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20578 SMILE [NH3+][C@@H](Cc1c[nH]c2cccc(O)c12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20578 InChI InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20578 InChIKey QSHLMQDRPXXYEE-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-20579 SMILE C[NH2+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-20579 InChI InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p-1 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-20579 InChIKey WTPBXXCVZZZXKR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20580 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc[nH]1 C26H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20580 InChI InChI=1S/C26H39N8O17P3S/c1-26(2,20(37)23(38)30-7-5-16(35)29-8-9-55-25(39)14-4-3-6-28-14)11-48-54(45,46)51-53(43,44)47-10-15-19(50-52(40,41)42)18(36)24(49-15)34-13-33-17-21(27)31-12-32-22(17)34/h3-4,6,12-13,15,18-20,24,28,36-37H,5,7-11H2,1-2H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,27,31,32)(H2,40,41,42)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20580 InChIKey AGVZEKVPTJUMGS-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 +CPD-20581 SMILE Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 +CPD-20581 InChI InChI=1S/C12H7Br3O2/c13-6-1-2-11(16)8(3-6)9-4-7(14)5-10(15)12(9)17/h1-5,16-17H C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 +CPD-20581 InChIKey KLKDPRUXCGOLFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20583 SMILE Oc1ccc(cc1Br)-c1cc(Br)cc(Br)c1O C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 +CPD-20583 InChI InChI=1S/C12H7Br3O2/c13-7-4-8(12(17)10(15)5-7)6-1-2-11(16)9(14)3-6/h1-5,16-17H C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 +CPD-20583 InChIKey YESCGLKAXGFTBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20584 SMILE Oc1ccc(Oc2ccc(Br)cc2Br)cc1Br C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 +CPD-20584 InChI InChI=1S/C12H7Br3O2/c13-7-1-4-12(10(15)5-7)17-8-2-3-11(16)9(14)6-8/h1-6,16H C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 +CPD-20584 InChIKey GRIMQKMDNNAKOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20585 SMILE [O-]c1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br C12H5Br4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20585 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H/p-1 C12H5Br4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20585 InChIKey QEPYTQFGTBSZQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20586 SMILE Brc1[nH]c2c3cc(Br)cc(Br)c3oc2c1Br C10H3Br4NO 0 Marvin 26.1 7 2026-09-18 +CPD-20586 InChI InChI=1S/C10H3Br4NO/c11-3-1-4-7-9(6(13)10(14)15-7)16-8(4)5(12)2-3/h1-2,15H C10H3Br4NO 0 Marvin 26.1 7 2026-09-18 +CPD-20586 InChIKey ICCCQEGUOIWMQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20587 SMILE Oc1c(Br)cc(Oc2c(Br)cc(Br)cc2Br)cc1Br C12H5Br5O2 0 Marvin 26.1 7 2026-09-18 +CPD-20587 InChI InChI=1S/C12H5Br5O2/c13-5-1-9(16)12(10(17)2-5)19-6-3-7(14)11(18)8(15)4-6/h1-4,18H C12H5Br5O2 0 Marvin 26.1 7 2026-09-18 +CPD-20587 InChIKey WVVITAMDLUEXSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20588 SMILE CC(C)C1CC\C(C)=C\CC\C(C)=C\C\C=C(\C)/C=C/1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-20588 InChI 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InChI InChI=1S/C26H17O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,25,27-31H/q-1/b4-1+/t25-/m1/s1 C26H17O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20622 InChIKey DHDPBKCZNTZHEJ-LEMSEOMWSA-N Marvin 26.1 7 2026-09-18 +CPD-20623 SMILE CC(C1=C(O)C=C(OC1=O)\C=C\c1ccc(O)c(O)c1)C1=C([O-])C=C(OC1=O)\C=C\c1ccc(O)c(O)c1 C28H21O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20623 InChI InChI=1S/C28H22O10/c1-14(25-23(33)12-17(37-27(25)35)6-2-15-4-8-19(29)21(31)10-15)26-24(34)13-18(38-28(26)36)7-3-16-5-9-20(30)22(32)11-16/h2-14,29-34H,1H3/p-1/b6-2+,7-3+ C28H21O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20623 InChIKey AVRSGNZNZIKDCF-YPCIICBESA-M Marvin 26.1 7 2026-09-18 +CPD-20624 SMILE C\C(\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H48 0 Marvin 26.1 7 2026-09-18 +CPD-20624 InChI InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+ C40H48 0 Marvin 26.1 7 2026-09-18 +CPD-20624 InChIKey ZCIHMQAPACOQHT-YSEOPJLNSA-N Marvin 26.1 7 2026-09-18 +CPD-20625 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 +CPD-20625 InChI InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H52 0 Marvin 26.1 7 2026-09-18 +CPD-20625 InChIKey VJASLAGEYVTOGS-IQAIWTHGSA-N Marvin 26.1 7 2026-09-18 +CPD-20626 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 +CPD-20626 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-18 +CPD-20626 InChIKey NMMZEYGYFYIADS-FOHJNKRASA-N Marvin 26.1 7 2026-09-18 +CPD-20627 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H54O 0 Marvin 26.1 7 2026-09-18 +CPD-20627 InChI InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H54O 0 Marvin 26.1 7 2026-09-18 +CPD-20627 InChIKey RIDGLTKNIODKLC-YWCRMUQNSA-N Marvin 26.1 7 2026-09-18 +CPD-20628 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C46H64O6 0 Marvin 26.1 7 2026-09-18 +CPD-20628 InChI InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C46H64O6 0 Marvin 26.1 7 2026-09-18 +CPD-20628 InChIKey GYOAOIUWKMSJGW-SAGFKILGSA-N Marvin 26.1 7 2026-09-18 +CPD-20629 SMILE CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O C58H86O7 0 Marvin 26.1 7 2026-09-18 +CPD-20629 InChI InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1 C58H86O7 0 Marvin 26.1 7 2026-09-18 +CPD-20629 InChIKey NXEFUAFHBLRHFO-WHXPNOMKSA-N Marvin 26.1 7 2026-09-18 +CPD-20630 SMILE C[NH+](C)CCC(c1ccccc1)c1ccccn1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +CPD-20630 InChI InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1 C16H21N2 1 Marvin 26.1 7 2026-09-18 +CPD-20630 InChIKey IJHNSHDBIRRJRN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20631 SMILE COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1 C17H24N3O 1 Marvin 26.1 7 2026-09-18 +CPD-20631 InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1 C17H24N3O 1 Marvin 26.1 7 2026-09-18 +CPD-20631 InChIKey YECBIJXISLIIDS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20632 SMILE CN1CCN2C(C1)c1ccccc1Cc1cccnc21 C17H19N3 0 Marvin 26.1 7 2026-09-18 +CPD-20632 InChI InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 C17H19N3 0 Marvin 26.1 7 2026-09-18 +CPD-20632 InChIKey RONZAEMNMFQXRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20633 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1ccnn1-c1ccccc1 C15H13N4O2S -1 Marvin 26.1 7 2026-09-18 +CPD-20633 InChI InChI=1S/C15H13N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11H,16H2/q-1 C15H13N4O2S -1 Marvin 26.1 7 2026-09-18 +CPD-20633 InChIKey MLQNXZIAPYTJLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20634 SMILE CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-20634 InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-20634 InChIKey JLRGJRBPOGGCBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20636 SMILE CC(=O)C[C@H](C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20636 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20636 InChIKey PJVWKTKQMONHTI-HNNXBMFYSA-M Marvin 26.1 7 2026-09-18 +CPD-20637 SMILE C[C@@H]1[C@H](O)CC(=O)C2=CC[C@H](C[C@]12C)C(C)=C C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-20637 InChI InChI=1S/C15H22O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13,16H,1,5,7-8H2,2-4H3/t10-,11-,13-,15-/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-20637 InChIKey JMPIHGMURHTQOT-NLRBGTRBSA-N Marvin 26.1 7 2026-09-18 +CPD-20638 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1 C12H12N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20638 InChI InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 C12H12N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20638 InChIKey MQJKPEGWNLWLTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20639 SMILE COc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20639 InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20639 InChIKey MBNGWHIJMBWFHU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20640 SMILE [O-]C(=N)C1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C16H19N6O4 -3 Marvin 26.1 7 2026-09-18 +CPD-20640 InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/p-3/t10-,11-,12?/m0/s1 C16H19N6O4 -3 Marvin 26.1 7 2026-09-18 +CPD-20640 InChIKey XNSAINXGIQZQOO-NDQFZYFBSA-K Marvin 26.1 7 2026-09-18 +CPD-20641 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCCC1C([O-])=N C11H17N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-20641 InChI InChI=1S/C11H17N5O2/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15)/t8-,9?/m0/s1 C11H17N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-20641 InChIKey BVQMQRWLLWQCLL-IENPIDJESA-N Marvin 26.1 7 2026-09-18 +CPD-20642 SMILE [O-]C(=O)CNC(=O)[C@H]([*])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 C15H19N6O6 0 Marvin 26.1 7 2026-09-18 +CPD-20643 SMILE [NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H]([*])C(=O)NCC([O-])=O C10H15N5O4 1 Marvin 26.1 7 2026-09-18 +CPD-20644 SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 C13H16N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-20645 SMILE [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H]([*])C([O-])=O C8H11N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-20646 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H48 0 Marvin 26.1 7 2026-09-18 +CPD-20646 InChI 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InChI=1S/C40H56O3/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-39(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)40(42,43)30-29-38(37,7)8/h11-27,41-43H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD-20676 InChIKey SFZACTCLEZQAIE-BOBWQXBNSA-N Marvin 26.1 7 2026-09-18 +CPD-20677 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20677 InChI InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+ C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20677 InChIKey LLKMUZAISVDKFO-WYRSRSBYSA-N Marvin 26.1 7 2026-09-18 +CPD-20679 SMILE CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1 C42H58O6 0 Marvin 26.1 7 2026-09-18 +CPD-20679 InChI InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 C42H58O6 0 Marvin 26.1 7 2026-09-18 +CPD-20679 InChIKey SJWWTRQNNRNTPU-ABBNZJFMSA-N Marvin 26.1 7 2026-09-18 +CPD-20680 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20680 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-18 +CPD-20680 InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N Marvin 26.1 7 2026-09-18 +CPD-20681 SMILE CC(=O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20681 InChI InChI=1S/C26H42N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20681 InChIKey UUFOEMCHDIGFDX-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +CPD-20682 SMILE CC(O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20682 InChI InChI=1S/C26H44N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14?,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20682 InChIKey WGYLKXICOWIRNH-XMWLYHNJSA-I Marvin 26.1 7 2026-09-18 +CPD-20683 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)OP([O-])([O-])=O C26H38N7O21P4S -7 Marvin 26.1 7 2026-09-18 +CPD-20683 InChI InChI=1S/C26H45N7O21P4S/c1-14(52-55(39,40)41)4-5-17(35)59-9-8-28-16(34)6-7-29-24(38)21(37)26(2,3)11-50-58(47,48)54-57(45,46)49-10-15-20(53-56(42,43)44)19(36)25(51-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,4-11H2,1-3H3,(H,28,34)(H,29,38)(H,45,46)(H,47,48)(H2,27,30,31)(H2,39,40,41)(H2,42,43,44)/p-7/t14?,15-,19-,20-,21+,25-/m1/s1 C26H38N7O21P4S -7 Marvin 26.1 7 2026-09-18 +CPD-20683 InChIKey PEJFDCWHHVWOCK-XMWLYHNJSA-G Marvin 26.1 7 2026-09-18 +CPD-20684 SMILE C\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20684 InChI InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h4-5,13-15,19-21,25,36-37H,6-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b5-4+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20684 InChIKey IKCIAVDGLNYEPT-ITLFWOPZSA-I Marvin 26.1 7 2026-09-18 +CPD-20685 SMILE CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20685 InChI InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-20685 InChIKey GJSFKOVNQYGUGN-JQVZGLFNSA-I Marvin 26.1 7 2026-09-18 +CPD-20688 SMILE CC(O)CCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20688 InChI InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-20688 InChIKey FMHKPLXYWVCLME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20689 SMILE C\C=C\CC([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20689 InChI InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+ C5H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20689 InChIKey UIUWNILCHFBLEQ-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 +CPD-20690 SMILE C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O5 0 Marvin 26.1 7 2026-09-18 +CPD-20690 InChI InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1 C40H56O5 0 Marvin 26.1 7 2026-09-18 +CPD-20690 InChIKey NZEPSBGUXWWWSI-FWFPOGQTSA-N Marvin 26.1 7 2026-09-18 +CPD-20691 SMILE C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(C)=CC(=O)CC1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-18 +CPD-20691 InChI InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-18 +CPD-20691 InChIKey NBAOGGCOLYTLDU-MEPQDIAVSA-N Marvin 26.1 7 2026-09-18 +CPD-20692 SMILE C[C@H]1C[C@@H](O)CC(C)(C)C1=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-20692 InChI InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-21,32-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33+,34-,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-20692 InChIKey DPSFYAJXEJXVTR-DBSDNOPISA-N Marvin 26.1 7 2026-09-18 +CPD-20693 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-20693 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H54O2 0 Marvin 26.1 7 2026-09-18 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PQRKYQMDMPOUCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20721 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2ccc-3c(OC(=O)c4ccc(O)cc-34)c2)O[C@@H]([C@H]1O)C([O-])=O C19H15O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20721 InChI InChI=1S/C19H16O10/c20-7-1-3-10-11(5-7)9-4-2-8(6-12(9)28-18(10)26)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/p-1/t13-,14-,15+,16-,19+/m0/s1 C19H15O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20721 InChIKey AAJFARBDABAXSP-KSPMYQCISA-M Marvin 26.1 7 2026-09-18 +CPD-20722 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2ccc-3c(OC(=O)c4ccccc-34)c2)O[C@@H]([C@H]1O)C([O-])=O C19H15O9 -1 Marvin 26.1 7 2026-09-18 +CPD-20722 InChI InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/p-1/t13-,14-,15+,16-,19+/m0/s1 C19H15O9 -1 Marvin 26.1 7 2026-09-18 +CPD-20722 InChIKey MHBWCULXQBVPQT-KSPMYQCISA-M Marvin 26.1 7 2026-09-18 +CPD-20723 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2ccc-3c(c2)C(=O)Oc2cc(O)ccc-32)O[C@@H]([C@H]1O)C([O-])=O C19H15O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20723 InChI InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/p-1/t13-,14-,15+,16-,19+/m0/s1 C19H15O10 -1 Marvin 26.1 7 2026-09-18 +CPD-20723 InChIKey QMPHAAMUHRNZSL-KSPMYQCISA-M Marvin 26.1 7 2026-09-18 +CPD-20724 SMILE [NH3+]C1(Cc2ccc(O)cc2)C([O-])=NC([O-])=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-20724 InChI InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p-1/t10-,11+,12-,16?/m0/s1 C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-20724 InChIKey XETIGMNRSOUDLK-USDBNLMRSA-M Marvin 26.1 7 2026-09-18 +CPD-20725 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C18H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20725 InChI InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20725 InChIKey PNJUPRNTSWJWAX-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 +CPD-20726 SMILE COc1c2c3[C@@H](CC22C=CC(=O)C=C2)[NH2+]CCc3cc1O C17H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20726 InChI InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/p+1/t12-/m1/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20726 InChIKey BYJAWHGHAOZTGW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +CPD-20728 SMILE COc1cc2CC[NH2+][C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C17H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20728 InChI InChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/p+1/t12-/m1/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20728 InChIKey LCAZZISCNMBVKG-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +CPD-20729 SMILE Oc1cc2CC[NH2+][C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C16H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20729 InChI InChI=1S/C16H15NO3/c18-10-1-4-16(5-2-10)8-11-13-9(3-6-17-11)7-12(19)15(20)14(13)16/h1-2,4-5,7,11,17,19-20H,3,6,8H2/p+1/t11-/m1/s1 C16H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20729 InChIKey PVVIMBKSNYLULM-LLVKDONJSA-O Marvin 26.1 7 2026-09-18 +CPD-20730 SMILE C[C@@H]1CC[C@@]2(C)CC[C@@H]([C@@H]2[C@]11CCC(C)=CC1)C(C)=C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-20730 InChI InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-20730 InChIKey IIMQNFIZNZKEMW-SWBPCFCJSA-N Marvin 26.1 7 2026-09-18 +CPD-20732 SMILE Cn1cnc(c1Sc1ncnc2[nH]cnc12)[N+]([O-])=O C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20732 InChI InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20732 InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20734 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc(OC)c(OC)cc34)Cc2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-20734 InChI InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-20734 InChIKey DKBYSDUFSXFXMP-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +CPD-20735 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)O1 C18H22N6O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20736 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=CC(N)=NC3=O)O2)C(=O)NC1=O C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20737 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)O[*])N3C=CC(N)=NC3=O)[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20738 SMILE CC1=CN2[C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N4C(C1=NC2=O)[C@@](C)(O)C(=O)NC4=O)O3 C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20739 SMILE CC1(N)C2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=CC2=NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20740 SMILE NC1=NC(=O)N2[C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=CC(=NC4=O)C2C1[NH3+])[C@@H](COP([O-])(=O)O[*])O3 C18H23N6O16P3 -2 Marvin 26.1 7 2026-09-18 +CPD-20741 SMILE NC1=NC(=O)N2[C@H]3[C@@H]4[C@H]([C@@H]13)C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]2O[C@@H]3COP([O-])(=O)O[*])O1 C18H22N6O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20742 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])(=O)O[*])N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20743 SMILE C[C@@]12[C@H]3[C@H]4[C@@H]1C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N3C(=O)NC2=O)[C@@H](COP([O-])(=O)O[*])O1 C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20744 SMILE C[C@]12[C@@H]3[C@@H]4[C@H]1C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N3C(=O)NC2=O)O1 C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-20745 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H36NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20745 InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C29H36NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20745 InChIKey GBOGMAARMMDZGR-TYHYBEHESA-M Marvin 26.1 7 2026-09-18 +CPD-20746 SMILE C[C@@H](N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C13H20N3O5 -3 Marvin 26.1 7 2026-09-18 +CPD-20746 InChI InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t8-,11+/m1/s1 C13H20N3O5 -3 Marvin 26.1 7 2026-09-18 +CPD-20746 InChIKey GREPICCJTJBJKO-KCJUWKMLSA-K Marvin 26.1 7 2026-09-18 +CPD-20747 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([S-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-20747 InChI InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD-20747 InChIKey ZLOIGESWDJYCTF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +CPD-20748 SMILE C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C10H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20748 InChI InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/p+1/t6-/m0/s1 C10H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20748 InChIKey IBRKLUSXDYATLG-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +CPD-20749 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +CPD-20749 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +CPD-20749 InChIKey OJZCATPXPWFLHF-AOSDSTFBSA-F Marvin 26.1 7 2026-09-18 +CPD-20750 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C17H28N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-20750 InChI InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/p-3/t9-,10+,11-,12-/m0/s1 C17H28N5O7 -3 Marvin 26.1 7 2026-09-18 +CPD-20750 InChIKey XJIDMERGIYRDKC-USZNOCQGSA-K Marvin 26.1 7 2026-09-18 +CPD-20751 SMILE [NH3+]C[C@@]1(O)CC[C@H](N=C1[O-])C([O-])=O C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20751 InChI InChI=1S/C7H12N2O4/c8-3-7(13)2-1-4(5(10)11)9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/p-1/t4-,7-/m0/s1 C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20751 InChIKey ROTDGSCRRKYCRZ-FFWSUHOLSA-M Marvin 26.1 7 2026-09-18 +CPD-20752 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]1CC[C@](O)(C[NH3+])C([O-])=N1)C([O-])=O C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-20752 InChI InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/p-2/t5-,6+,7+,11+/m1/s1 C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-20752 InChIKey ZVGWGRIWDBHNIQ-WDOVLDDZSA-L Marvin 26.1 7 2026-09-18 +CPD-20753 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CC[C@]1(O)CN=C1[O-])C([O-])=O C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-20753 InChI InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/p-2/t5-,6+,7+,11+/m1/s1 C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-20753 InChIKey BFSBNVPBVGFFCF-WDOVLDDZSA-L Marvin 26.1 7 2026-09-18 +CPD-20754 SMILE [NH3+][C@@H](CC[C@]1(O)CN=C1[O-])C([O-])=O C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20754 InChI InChI=1S/C7H12N2O4/c8-4(5(10)11)1-2-7(13)3-9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/p-1/t4-,7-/m0/s1 C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20754 InChIKey BSUXZTMOMIFYBF-FFWSUHOLSA-M Marvin 26.1 7 2026-09-18 +CPD-20756 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C31H46N7O15 -7 Marvin 26.1 7 2026-09-18 +CPD-20756 InChI InChI=1S/C31H53N7O15/c1-13(25(43)35-15(3)29(47)48)34-28(46)18(8-6-7-11-32)37-21(41)10-9-19(30(49)50)38-26(44)14(2)33-27(45)16(4)52-24-22(36-17(5)40)31(51)53-20(12-39)23(24)42/h13-16,18-20,22-24,31,39,42,51H,6-12,32H2,1-5H3,(H,33,45)(H,34,46)(H,35,43)(H,36,40)(H,37,41)(H,38,44)(H,47,48)(H,49,50)/p-7/t13-,14+,15-,16-,18+,19-,20-,22-,23-,24-,31?/m1/s1 C31H46N7O15 -7 Marvin 26.1 7 2026-09-18 +CPD-20756 InChIKey MBCLXTFCHVFVJA-MRABDYSASA-G Marvin 26.1 7 2026-09-18 +CPD-20757 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C28H42N6O14 -6 Marvin 26.1 7 2026-09-18 +CPD-20757 InChI InChI=1S/C28H48N6O14/c1-12(30-24(40)14(3)47-22-20(32-15(4)36)28(46)48-18(11-35)21(22)38)23(39)34-17(27(44)45)8-9-19(37)33-16(7-5-6-10-29)25(41)31-13(2)26(42)43/h12-14,16-18,20-22,28,35,38,46H,5-11,29H2,1-4H3,(H,30,40)(H,31,41)(H,32,36)(H,33,37)(H,34,39)(H,42,43)(H,44,45)/p-6/t12-,13+,14+,16-,17+,18+,20+,21+,22+,28?/m0/s1 C28H42N6O14 -6 Marvin 26.1 7 2026-09-18 +CPD-20757 InChIKey KJVAVFINNPJDHE-SJQUVFAWSA-H Marvin 26.1 7 2026-09-18 +CPD-20758 SMILE CC([O-])=N[C@@H](CC[C@]1(O)CN=C1[O-])C([O-])=O C9H11N2O5 -3 Marvin 26.1 7 2026-09-18 +CPD-20758 InChI InChI=1S/C9H14N2O5/c1-5(12)11-6(7(13)14)2-3-9(16)4-10-8(9)15/h6,16H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/p-3/t6-,9-/m0/s1 C9H11N2O5 -3 Marvin 26.1 7 2026-09-18 +CPD-20758 InChIKey NWALZXMQMQDKNJ-RCOVLWMOSA-K Marvin 26.1 7 2026-09-18 +CPD-20759 SMILE Oc1ccc(C[C@H]([N+]#[C-])C([O-])=O)cc1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20759 InChI InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/p-1/t9-/m0/s1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20759 InChIKey YAVJAMZLLTZAJX-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +CPD-20760 SMILE Oc1ccc(\C=C(\[N+]#[C-])/C(=C/c2ccc(O)cc2)/[N+]#[C-])cc1 C18H12N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20760 InChI InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12+ C18H12N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20760 InChIKey YBMVKDUTYAGKEW-MJZABRMRSA-N Marvin 26.1 7 2026-09-18 +CPD-20761 SMILE Oc1ccc2C=C([N+]#[C-])C(=O)Oc2c1 C10H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-20761 InChI InChI=1S/C10H5NO3/c1-11-8-4-6-2-3-7(12)5-9(6)14-10(8)13/h2-5,12H C10H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-20761 InChIKey QSMXWCFQOASQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20762 SMILE Oc1cc2OC(=O)C(=Cc2cc1O)[N+]#[C-] C10H5NO4 0 Marvin 26.1 7 2026-09-18 +CPD-20762 InChI InChI=1S/C10H5NO4/c1-11-6-2-5-3-7(12)8(13)4-9(5)15-10(6)14/h2-4,12-13H C10H5NO4 0 Marvin 26.1 7 2026-09-18 +CPD-20762 InChIKey PBXVYKHISUQHKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20764 SMILE Oc1cc2OC(=O)C(=Cc2cc1O)N=C[O-] C10H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20764 InChI InChI=1S/C10H7NO5/c12-4-11-6-1-5-2-7(13)8(14)3-9(5)16-10(6)15/h1-4,13-14H,(H,11,12)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20764 InChIKey CQNMQTYIULLBAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20765 SMILE [C-]#[N+]\C=C\c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-20765 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6+ C11H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-20765 InChIKey JQMYMZZLIOIXEO-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 +CPD-20766 SMILE [O-]C(=O)[C@H](Cc1c[nH]c2ccccc12)[N+]#[C-] C12H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20766 InChI InChI=1S/C12H10N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,(H,15,16)/p-1/t11-/m0/s1 C12H9N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-20766 InChIKey UBSZGFBFCQBSCZ-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD-20767 SMILE COC(=O)[C@H](Cc1c[nH]c2ccccc12)[N+]#[C-] C13H12N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20767 InChI InChI=1S/C13H12N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,2H3/t12-/m0/s1 C13H12N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20767 InChIKey FXJQZEDJHCSNFQ-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-20768 SMILE Oc1ccc(\C=C\[N+]#[C-])cc1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-20768 InChI InChI=1S/C9H7NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-7,11H/b7-6+ C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-20768 InChIKey DPQRSJXKWWAJGK-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 +CPD-20769 SMILE [C-]#[N+]\C=C/c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-20769 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6- C11H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-20769 InChIKey JQMYMZZLIOIXEO-SREVYHEPSA-N Marvin 26.1 7 2026-09-18 +CPD-20770 SMILE Oc1ccc(\C=C(\[N+]#[C-])C([O-])=O)cc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20770 InChI InChI=1S/C10H7NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,12H,(H,13,14)/p-1/b9-6+ C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20770 InChIKey FGAAMKTYLMBGNP-RMKNXTFCSA-M Marvin 26.1 7 2026-09-18 +CPD-20771 SMILE C[C@@H]1O[C@H](Oc2ccc(\C=C\[N+]#[C-])cc2)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C17H19N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-20771 InChI InChI=1S/C17H20N2O5/c1-10-14(19-11(2)20)15(21)16(22)17(23-10)24-13-6-4-12(5-7-13)8-9-18-3/h4-10,14-17,21-22H,1-2H3,(H,19,20)/p-1/b9-8+/t10-,14+,15+,16-,17+/m0/s1 C17H19N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-20771 InChIKey WQBVZBBQNNMLLX-YFFNFLMJSA-M Marvin 26.1 7 2026-09-18 +CPD-20772 SMILE C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20772 InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20772 InChIKey LMIZXKMXHCOVTQ-JVEFNUALSA-M Marvin 26.1 7 2026-09-18 +CPD-20773 SMILE [O-]C(=O)C(=C/C1=CC(=O)C(=O)C=C1)\[N+]#[C-] C10H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-20773 InChI InChI=1S/C10H5NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-5H,(H,14,15)/p-1/b7-4+ C10H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-20773 InChIKey PNPRFDCXAXRNIT-QPJJXVBHSA-M Marvin 26.1 7 2026-09-18 +CPD-20774 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@@H]1[C@H](CC[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H32N2 0 Marvin 26.1 7 2026-09-18 +CPD-20774 InChI InChI=1S/C26H32N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h9-13,17,20,23,28H,1-2,14-15H2,3-7H3/t17-,20-,23+,26-/m0/s1 C26H32N2 0 Marvin 26.1 7 2026-09-18 +CPD-20774 InChIKey DBOXZAYTFKDLHJ-CSOFANMDSA-N Marvin 26.1 7 2026-09-18 +CPD-20775 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@@H]1[C@H](C[C@@H](Cl)[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H31ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20775 InChI InChI=1S/C26H31ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1 C26H31ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20775 InChIKey GHYIJWADNLIVDB-UMIISBCRSA-N Marvin 26.1 7 2026-09-18 +CPD-20776 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H30N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20776 InChI InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20?,21?,24+,25-,26+/m1/s1 C26H30N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20776 InChIKey RVIIZRJMWFSNER-RLGATVNNSA-N Marvin 26.1 7 2026-09-18 +CPD-20777 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H29ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20777 InChI InChI=1S/C26H29ClN2O2/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,12H2,2-6H3/t15-,16-,20?,21?,24+,25-,26+/m1/s1 C26H29ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20777 InChIKey LYCKQMCCONKVPQ-JUCHLZPKSA-N Marvin 26.1 7 2026-09-18 +CPD-20778 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@]1(O)[C@H](C[C@@H](Cl)[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H31ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-20778 InChI InChI=1S/C26H31ClN2O/c1-9-23(3,4)21-20-19-15(12-11-13-16(19)29-21)24(5,6)17-14-18(27)25(7,10-2)22(28-8)26(17,20)30/h9-13,17-18,22,29-30H,1-2,14H2,3-7H3/t17-,18-,22+,25+,26-/m1/s1 C26H31ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-20778 InChIKey XNSXDDHLEKKURV-PJYKFWTKSA-N Marvin 26.1 7 2026-09-18 +CPD-20779 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@]1(O)[C@H](CC[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H32N2O 0 Marvin 26.1 7 2026-09-18 +CPD-20779 InChI InChI=1S/C26H32N2O/c1-9-23(3,4)21-20-19-16(12-11-13-17(19)28-21)24(5,6)18-14-15-25(7,10-2)22(27-8)26(18,20)29/h9-13,18,22,28-29H,1-2,14-15H2,3-7H3/t18-,22+,25+,26-/m1/s1 C26H32N2O 0 Marvin 26.1 7 2026-09-18 +CPD-20779 InChIKey FDEFKOBGABILIC-XQHQYKGYSA-N Marvin 26.1 7 2026-09-18 +CPD-20780 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)C4=Nc5cccc1c5[C@]4(O)[C@]23O C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20780 InChI InChI=1S/C26H29ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,12H2,2-6H3/t15-,16-,18?,19?,23+,24-,25+,26-/m1/s1 C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20780 InChIKey BEUWKFSFCQGVEY-YPOWLORRSA-N Marvin 26.1 7 2026-09-18 +CPD-20781 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)C4=Nc5cccc1c5[C@]4(O)[C@]23O C26H30N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20781 InChI InChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18?,19?,23+,24-,25+,26-/m1/s1 C26H30N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20781 InChIKey GTBYKMVNBWUXSM-KZVBGMEESA-N Marvin 26.1 7 2026-09-18 +CPD-20782 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@@H](O)[C@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H31ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20782 InChI InChI=1S/C26H31ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,20-21,29-32H,1,12H2,2-6H3/t15-,16-,20+,21+,24+,25-,26+/m1/s1 C26H31ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20782 InChIKey UZVWRTZJFCDKBF-OODLVNIASA-N Marvin 26.1 7 2026-09-18 +CPD-20783 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C=CC(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H29ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-20783 InChI InChI=1S/C26H29ClN2O/c1-8-24(6)18(27)14-17-23(4,5)15-10-9-11-16-19(15)20-21(29-16)22(2,3)12-13-25(24,28-7)26(17,20)30/h8-13,17-18,29-30H,1,14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1 C26H29ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-20783 InChIKey RSUTYZFOFIAHFY-OWINPNOJSA-N Marvin 26.1 7 2026-09-18 +CPD-20784 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@]3(C=CC(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H30N2O 0 Marvin 26.1 7 2026-09-18 +CPD-20784 InChI InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3/t18-,24+,25+,26-/m1/s1 C26H30N2O 0 Marvin 26.1 7 2026-09-18 +CPD-20784 InChIKey GCEYOMBDTZKZAO-PKNULQPYSA-N Marvin 26.1 7 2026-09-18 +CPD-20785 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@]3(C[C@@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H32N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20785 InChI InChI=1S/C26H32N2O2/c1-8-24(6)13-12-17-22(2,3)15-10-9-11-16-19(15)20-21(28-16)23(4,5)18(29)14-25(24,27-7)26(17,20)30/h8-11,17-18,28-30H,1,12-14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1 C26H32N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20785 InChIKey KAXIDSYNDHUROH-OWINPNOJSA-N Marvin 26.1 7 2026-09-18 +CPD-20786 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C[C@@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H31ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20786 InChI InChI=1S/C26H31ClN2O2/c1-8-24(6)17(27)12-16-22(2,3)14-10-9-11-15-19(14)20-21(29-15)23(4,5)18(30)13-25(24,28-7)26(16,20)31/h8-11,16-18,29-31H,1,12-13H2,2-6H3/t16-,17-,18-,24+,25+,26-/m1/s1 C26H31ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20786 InChIKey JUZKIODJYIMVBI-INSWYDPJSA-N Marvin 26.1 7 2026-09-18 +CPD-20787 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@H](O)C(=O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20787 InChI InChI=1S/C26H29ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,21,29,31-32H,1,12H2,2-6H3/t15-,16-,21-,24+,25-,26+/m1/s1 C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20787 InChIKey CQNFEWJQEPWSEN-SNUJMJNFSA-N Marvin 26.1 7 2026-09-18 +CPD-20788 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)C3=C2c2c([nH]c4cccc1c24)C(C)(C)C(=C3)C#N C26H27ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20788 InChI InChI=1S/C26H27ClN2/c1-7-26(6)17-11-14(13-28)24(2,3)23-22-20(17)16(12-19(26)27)25(4,5)15-9-8-10-18(29-23)21(15)22/h7-11,16,19,29H,1,12H2,2-6H3/t16-,19+,26+/m0/s1 C26H27ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20788 InChIKey HFHQOKOLRORURO-KGVVXCLESA-N Marvin 26.1 7 2026-09-18 +CPD-20789 SMILE C[C@@]1(CC[C@H]2C3=C1C=C(C#N)C(C)(C)c1[nH]c4cccc(c4c31)C2(C)C)C=C C26H28N2 0 Marvin 26.1 7 2026-09-18 +CPD-20789 InChI InChI=1S/C26H28N2/c1-7-26(6)12-11-17-20-18(26)13-15(14-27)24(2,3)23-22(20)21-16(25(17,4)5)9-8-10-19(21)28-23/h7-10,13,17,28H,1,11-12H2,2-6H3/t17-,26-/m0/s1 C26H28N2 0 Marvin 26.1 7 2026-09-18 +CPD-20789 InChIKey WBJRBYKJNBYZBT-QLXKLKPCSA-N Marvin 26.1 7 2026-09-18 +CPD-20790 SMILE C[C@@]1(CC[C@@]2(O)C3=C1C=CC(C)(C)c1[nH]c4cccc(c4c31)C2(C)C)C=C C25H29NO 0 Marvin 26.1 7 2026-09-18 +CPD-20790 InChI InChI=1S/C25H29NO/c1-7-24(6)13-14-25(27)20-16(24)11-12-22(2,3)21-19(20)18-15(23(25,4)5)9-8-10-17(18)26-21/h7-12,26-27H,1,13-14H2,2-6H3/t24-,25+/m0/s1 C25H29NO 0 Marvin 26.1 7 2026-09-18 +CPD-20790 InChIKey YIXMOSKWKGHGSQ-LOSJGSFVSA-N Marvin 26.1 7 2026-09-18 +CPD-20791 SMILE C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20791 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20791 InChIKey SLUFHMQYBPOTFZ-ZRRCRCOKSA-N Marvin 26.1 7 2026-09-18 +CPD-20792 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20792 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20792 InChIKey UGBGKUYYYCTXAK-DBKAPMEGSA-N Marvin 26.1 7 2026-09-18 +CPD-20793 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20793 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20793 InChIKey UGBGKUYYYCTXAK-DJNKVENRSA-N Marvin 26.1 7 2026-09-18 +CPD-20794 SMILE C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20794 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20794 InChIKey SLUFHMQYBPOTFZ-BQBKMSKFSA-N Marvin 26.1 7 2026-09-18 +CPD-20795 SMILE CC(C)=CCC\C(C)=C\CC1(\C=C/[N+]#[C-])C=Nc2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20795 InChI InChI=1S/C21H24N2/c1-17(2)8-7-9-18(3)12-13-21(14-15-22-4)16-23-20-11-6-5-10-19(20)21/h5-6,8,10-12,14-16H,7,9,13H2,1-3H3/b15-14-,18-12+ C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20795 InChIKey RDFHTLPPJOQCJA-DATWYKNKSA-N Marvin 26.1 7 2026-09-18 +CPD-20796 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20796 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17+,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20796 InChIKey ADPQVXWEVQETCB-NFUAGSSKSA-N Marvin 26.1 7 2026-09-18 +CPD-20797 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20797 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20797 InChIKey NEYJIGPAQAKWSI-QBGRRASTSA-N Marvin 26.1 7 2026-09-18 +CPD-20798 SMILE CC(C)=CCC\C(C)=C\CC1=Nc2ccccc2C1\C=C/[N+]#[C-] C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20798 InChI InChI=1S/C21H24N2/c1-16(2)8-7-9-17(3)12-13-21-19(14-15-22-4)18-10-5-6-11-20(18)23-21/h5-6,8,10-12,14-15,19H,7,9,13H2,1-3H3/b15-14-,17-12+ C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20798 InChIKey KVFQYNDAFDCEDZ-ZWLZPDAFSA-N Marvin 26.1 7 2026-09-18 +CPD-20799 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20799 InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20799 InChIKey XJLSEXAGTJCILF-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD-208 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-208 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-208 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-18 +CPD-20800 SMILE C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20800 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20800 InChIKey SLUFHMQYBPOTFZ-LKRGOLFISA-N Marvin 26.1 7 2026-09-18 +CPD-20801 SMILE C[C@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20801 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21-/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20801 InChIKey SLUFHMQYBPOTFZ-MYKSZAICSA-N Marvin 26.1 7 2026-09-18 +CPD-20802 SMILE CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c1c[nH]c2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20802 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20802 InChIKey KGWATBYKCMCFLC-CGRMTHRGSA-N Marvin 26.1 7 2026-09-18 +CPD-20803 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20803 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20803 InChIKey ADPQVXWEVQETCB-AGPIPWNKSA-N Marvin 26.1 7 2026-09-18 +CPD-20804 SMILE CC(=C)[C@H]1C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c1c[nH]c2ccccc12 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20804 InChI InChI=1S/C21H23ClN2/c1-6-21(4)18(22)11-15(13(2)3)19(20(21)23-5)16-12-24-17-10-8-7-9-14(16)17/h6-10,12,15,18-20,24H,1-2,11H2,3-4H3/t15-,18-,19+,20-,21-/m1/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20804 InChIKey IJEJDCXOVNHHAX-CMWLGVBASA-N Marvin 26.1 7 2026-09-18 +CPD-20805 SMILE C[C@@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20805 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20805 InChIKey SLUFHMQYBPOTFZ-RMYQPGKMSA-N Marvin 26.1 7 2026-09-18 +CPD-20806 SMILE OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20806 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m1/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20806 InChIKey CIWBSHSKHKDKBQ-MVHIGOERSA-M Marvin 26.1 7 2026-09-18 +CPD-20807 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20807 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-20807 InChIKey UGBGKUYYYCTXAK-GOQBWSAFSA-N Marvin 26.1 7 2026-09-18 +CPD-20808 SMILE C[C@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20808 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 +CPD-20808 InChIKey SLUFHMQYBPOTFZ-XJRBWHPUSA-N Marvin 26.1 7 2026-09-18 +CPD-20809 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)C([N+]#[C-])=C2[C@]11C([O-])=[NH+]c2ccccc12 C21H21ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-20809 InChI InChI=1S/C21H21ClN2O/c1-6-20(4)15(22)11-13-16(17(20)23-5)21(19(13,2)3)12-9-7-8-10-14(12)24-18(21)25/h6-10,13,15H,1,11H2,2-4H3,(H,24,25)/t13-,15+,20+,21+/m0/s1 C21H21ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-20809 InChIKey XLRFBPJWPHKLJV-OKKVMHGVSA-N Marvin 26.1 7 2026-09-18 +CPD-20810 SMILE C[C@@]1(C=C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@@H](c13)C2(C)C C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20810 InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1 C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20810 InChIKey VLJMTNLRJHJRGI-VCOCTOFQSA-N Marvin 26.1 7 2026-09-18 +CPD-20811 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C[C@@H](Cl)[C@@]1(C)C=C)C2(C)C C22H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20811 InChI InChI=1S/C22H23ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-9,13,15,17H,1,10H2,2-5H3/t13-,15+,17+,21+,22+/m0/s1 C22H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20811 InChIKey RBPIZRWOMRMEOB-AGRNFKIVSA-N Marvin 26.1 7 2026-09-18 +CPD-20812 SMILE C[C@@]1(C=C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@@H](c13)C2(C)C C21H19ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20812 InChI InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1 C21H19ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20812 InChIKey AVHUCHOOGRXBJM-CDHZIWFJSA-N Marvin 26.1 7 2026-09-18 +CPD-20813 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C2(C)C C22H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20813 InChI InChI=1S/C22H21ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-10,13,17H,1H2,2-5H3/t13-,17+,21+,22+/m0/s1 C22H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20813 InChIKey ULCGNHFUBLOLRR-YLBNWIERSA-N Marvin 26.1 7 2026-09-18 +CPD-20814 SMILE C[C@@]1(C=C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@H](c13)C2(C)C C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20814 InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16-,20+,21+/m0/s1 C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20814 InChIKey VLJMTNLRJHJRGI-GLTYWKJESA-N Marvin 26.1 7 2026-09-18 +CPD-20815 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1([N+]#[C-])C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C2(C)C C22H21ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20815 InChI InChI=1S/C22H21ClN2O2/c1-7-21(4)15(23)11-13-18(26)22(21,24-5)12-9-8-10-14-16(12)17(20(13,2)3)19(27)25(14)6/h7-11,13,17H,1H2,2-4,6H3/t13-,17+,21+,22+/m0/s1 C22H21ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-20815 InChIKey XIXVXXYJRITWPP-YLBNWIERSA-N Marvin 26.1 7 2026-09-18 +CPD-20816 SMILE CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H](N=C=S)[C@@H]1c1c[nH]c2ccccc12 C21H24N2S 0 Marvin 26.1 7 2026-09-18 +CPD-20816 InChI InChI=1S/C21H24N2S/c1-5-21(4)11-10-15(14(2)3)19(20(21)23-13-24)17-12-22-18-9-7-6-8-16(17)18/h5-9,12,15,19-20,22H,1-2,10-11H2,3-4H3/t15-,19+,20-,21-/m1/s1 C21H24N2S 0 Marvin 26.1 7 2026-09-18 +CPD-20816 InChIKey PPHWDUZMWNUINO-CGRMTHRGSA-N Marvin 26.1 7 2026-09-18 +CPD-20817 SMILE CC(=C)[C@H]1C[C@@H](Cl)[C@@](C)(C=C)[C@H](N=C=S)[C@@H]1c1c[nH]c2ccccc12 C21H23ClN2S 0 Marvin 26.1 7 2026-09-18 +CPD-20817 InChI InChI=1S/C21H23ClN2S/c1-5-21(4)18(22)10-15(13(2)3)19(20(21)24-12-25)16-11-23-17-9-7-6-8-14(16)17/h5-9,11,15,18-20,23H,1-2,10H2,3-4H3/t15-,18-,19+,20-,21-/m1/s1 C21H23ClN2S 0 Marvin 26.1 7 2026-09-18 +CPD-20817 InChIKey GRQUFNAGGOBDNI-CMWLGVBASA-N Marvin 26.1 7 2026-09-18 +CPD-20819 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)C([N+]#[C-])=C2c2c1[nH]c1ccccc21 C21H22N2 0 Marvin 26.1 7 2026-09-18 +CPD-20819 InChI InChI=1S/C21H22N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,23H,1,11-12H2,2-4H3/t14-,21+/m0/s1 C21H22N2 0 Marvin 26.1 7 2026-09-18 +CPD-20819 InChIKey QAVLYINJNFTSMS-LHSJRXKWSA-N Marvin 26.1 7 2026-09-18 +CPD-20821 SMILE C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-20821 InChI InChI=1S/C17H27N3O16P2/c1-6-10(18-7(2)21)12(24)14(26)16(33-6)35-38(30,31)36-37(28,29)32-5-8-11(23)13(25)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13+,14-,15+,16-/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-20821 InChIKey DLRKUVQEYJDSJR-VOTSWAKWSA-J Marvin 26.1 7 2026-09-18 +CPD-20825 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-20825 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-20825 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-18 +CPD-20826 SMILE Nc1ncnc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-20826 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10+/m1/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-20826 InChIKey NVOIXARBSSLBAS-CRKDRTNXSA-L Marvin 26.1 7 2026-09-18 +CPD-20827 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20827 InChI InChI=1S/C59H87N11O18P2.C10H12N5O3.Co/c1-29(87-90(82,83)88-50-38(28-84-89(79,80)81)86-54(49(50)78)85-32-13-11-10-12-14-32)27-66-46(77)21-22-56(6)36(23-43(63)74)53-59(9)58(8,26-45(65)76)35(17-20-42(62)73)48(70-59)31(3)52-57(7,25-44(64)75)33(15-18-40(60)71)37(67-52)24-39-55(4,5)34(16-19-41(61)72)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70,78H,15-23,25-28H2,1-9H3,(H2,60,71)(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H,66,77)(H,82,83)(H2,79,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20827 InChIKey OMHFBEQFLVSFDA-SVTOEGCSSA-J Marvin 26.1 7 2026-09-18 +CPD-20828 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1COP([O-])([O-])=O C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20828 InChI InChI=1S/C60H89N11O18P2.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)86-55-50(79)51(39(87-55)28-85-90(80,81)82)89-91(83,84)88-30(2)27-67-47(78)21-22-57(7)37(23-44(64)75)54-60(10)59(9,26-46(66)77)36(17-20-43(63)74)49(71-60)32(4)53-58(8,25-45(65)76)34(15-18-41(61)72)38(68-53)24-40-56(5,6)35(16-19-42(62)73)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71,79H,15-23,25-28H2,1-10H3,(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H2,66,77)(H,67,78)(H,83,84)(H2,80,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20828 InChIKey JODHXFLGOJGXFO-WQIXFEILSA-J Marvin 26.1 7 2026-09-18 +CPD-20829 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2ccccc12 C12H13N2O7P -2 Marvin 26.1 7 2026-09-18 +CPD-20829 InChI InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/p-2/t9-,10-,11-,12+/m1/s1 C12H13N2O7P -2 Marvin 26.1 7 2026-09-18 +CPD-20829 InChIKey YPYFPLLZCVEYCS-KKOKHZNYSA-L Marvin 26.1 7 2026-09-18 +CPD-20830 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2cc(O)ccc12 C12H13N2O8P -2 Marvin 26.1 7 2026-09-18 +CPD-20830 InChI InChI=1S/C12H15N2O8P/c15-6-1-2-8-7(3-6)13-5-14(8)12-11(17)10(16)9(22-12)4-21-23(18,19)20/h1-3,5,9-12,15-17H,4H2,(H2,18,19,20)/p-2/t9-,10-,11-,12+/m1/s1 C12H13N2O8P -2 Marvin 26.1 7 2026-09-18 +CPD-20830 InChIKey GQAJLLSELVPXGK-KKOKHZNYSA-L Marvin 26.1 7 2026-09-18 +CPD-20831 SMILE COc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O8P -2 Marvin 26.1 7 2026-09-18 +CPD-20831 InChI InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O8P -2 Marvin 26.1 7 2026-09-18 +CPD-20831 InChIKey VYUPJUKSTVHSQI-LPWJVIDDSA-L Marvin 26.1 7 2026-09-18 +CPD-20832 SMILE COc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O8P -2 Marvin 26.1 7 2026-09-18 +CPD-20832 InChI InChI=1S/C14H19N2O8P/c1-7-3-9-8(4-10(7)22-2)15-6-16(9)14-13(18)12(17)11(24-14)5-23-25(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O8P -2 Marvin 26.1 7 2026-09-18 +CPD-20832 InChIKey HBLUKSDNXBXTNX-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 +CPD-20833 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20833 InChI InChI=1S/C60H86N13O17P2.C10H12N5O3.Co/c1-29(89-92(85,86)90-51-39(27-87-91(82,83)84)88-55(50(51)81)73-28-68-36-12-10-11-13-38(36)73)26-67-47(80)20-21-57(6)35(22-44(64)77)54-60(9)59(8,25-46(66)79)34(16-19-43(63)76)49(72-60)31(3)53-58(7,24-45(65)78)32(14-17-41(61)74)37(69-53)23-40-56(4,5)33(15-18-42(62)75)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,81H,14-22,24-27H2,1-9H3,(H16-,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,82,83,84,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20833 InChIKey UKNWXSXLPJNKLP-MFEWHAKXSA-K Marvin 26.1 7 2026-09-18 +CPD-20836 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20836 InChI InChI=1S/C62H90N13O18P2.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)89-11)70-28-75(39)57-52(83)53(41(91-57)27-90-94(84,85)86)93-95(87,88)92-30(2)26-69-49(82)18-19-59(7)36(21-46(66)79)56-62(10)61(9,25-48(68)81)35(14-17-45(65)78)51(74-62)32(4)55-60(8,24-47(67)80)33(12-15-43(63)76)37(71-55)23-42-58(5,6)34(13-16-44(64)77)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,83H,12-19,21,24-27H2,1-11H3,(H16-,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20836 InChIKey MPKSXURJFBAFRB-CRNCEFDCSA-J Marvin 26.1 7 2026-09-18 +CPD-20838 SMILE Cc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O7P -2 Marvin 26.1 7 2026-09-18 +CPD-20838 InChI InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O7P -2 Marvin 26.1 7 2026-09-18 +CPD-20838 InChIKey HGUDFQQPANTQEU-LPWJVIDDSA-L Marvin 26.1 7 2026-09-18 +CPD-20839 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20839 InChI InChI=1S/C61H88N13O17P2.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(82)52(40(89-56)27-88-92(83,84)85)91-93(86,87)90-30(2)26-68-48(81)19-20-58(7)36(22-45(65)78)55-61(10)60(9,25-47(67)80)35(14-18-44(64)77)50(73-61)32(4)54-59(8,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(5,6)34(13-17-43(63)76)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H16-,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20839 InChIKey KGRQMFNNNAQFMW-RREDJJRCSA-K Marvin 26.1 7 2026-09-18 +CPD-20840 SMILE Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-20840 InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m1/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-20840 InChIKey UGBOLVVJCMKMDN-CRKDRTNXSA-N Marvin 26.1 7 2026-09-18 +CPD-20841 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2cc(O)ccc12 C12H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-20841 InChI InChI=1S/C12H14N2O5/c15-4-9-10(17)11(18)12(19-9)14-5-13-7-3-6(16)1-2-8(7)14/h1-3,5,9-12,15-18H,4H2/t9-,10-,11-,12+/m1/s1 C12H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-20841 InChIKey CDBWLKDEQRGYQI-KKOKHZNYSA-N Marvin 26.1 7 2026-09-18 +CPD-20842 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-18 +CPD-20842 InChI InChI=1S/C60H88N11O15P.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-18 +CPD-20842 InChIKey VYVYLEPQYRIAOE-WQIXFEILSA-K Marvin 26.1 7 2026-09-18 +CPD-20843 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-18 +CPD-20843 InChI InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,64-65,73-74H,10-18,20-23H2,1-9H3,(H2,54,66)(H2,55,67)(H2,56,68)(H2,57,69)(H2,58,70)(H2,59,71)(H,60,72)(H,75,76);/q;+1/p-4/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1 C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-18 +CPD-20843 InChIKey JFNUBGNBECOYSU-NHIUFCJESA-J Marvin 26.1 7 2026-09-18 +CPD-20844 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-18 +CPD-20844 InChI InChI=1S/C59H86N11O15P.C10H12N5O3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-18 +CPD-20844 InChIKey MTJJDWILSSAWFJ-SVTOEGCSSA-K Marvin 26.1 7 2026-09-18 +CPD-20845 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-18 +CPD-20845 InChI InChI=1S/C60H85N13O14P.C10H12N5O3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-18 +CPD-20845 InChIKey LUNKJYKSGDIBGW-MFEWHAKXSA-M Marvin 26.1 7 2026-09-18 +CPD-20846 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-18 +CPD-20846 InChI InChI=1S/C61H87N13O14P.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-18 +CPD-20846 InChIKey CECSEPNGFKYOLZ-RREDJJRCSA-M Marvin 26.1 7 2026-09-18 +CPD-20847 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-18 +CPD-20847 InChI InChI=1S/C61H87N13O15P.C10H12N5O3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-18 +CPD-20847 InChIKey ULNOJZZUUQQIFI-AQBUFCLLSA-M Marvin 26.1 7 2026-09-18 +CPD-20848 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-18 +CPD-20848 InChI InChI=1S/C62H89N13O15P.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-2/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-18 +CPD-20848 InChIKey VMIYVLGGGJPADL-CRNCEFDCSA-L Marvin 26.1 7 2026-09-18 +CPD-20849 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-18 +CPD-20849 InChI InChI=1S/C60H86N13O15P.C10H12N5O3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-18 +CPD-20849 InChIKey JPJSTPJZOJKNFM-KHWGXDHISA-L Marvin 26.1 7 2026-09-18 +CPD-20851 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-20851 InChI InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-1/t5-,7-,8-,11+/m1/s1 C11H15N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-20851 InChIKey DEYSCYWEHGTTSA-FCKMSMMTSA-M Marvin 26.1 7 2026-09-18 +CPD-20852 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20852 InChI InChI=1S/C59H87N16O17P2.C10H12N5O3.Co/c1-26(91-94(87,88)92-48-35(24-89-93(84,85)86)90-54(47(48)83)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(82)17-18-56(7)33(19-40(63)79)51-59(10)58(9,22-42(65)81)32(13-16-39(62)78)45(74-59)28(3)50-57(8,21-41(64)80)30(11-14-37(60)76)34(71-50)20-36-55(5,6)31(12-15-38(61)77)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,83H,11-19,21-24H2,1-10H3,(H18-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20852 InChIKey SJPCDHUGYSLZCZ-YOIGBNESSA-J Marvin 26.1 7 2026-09-18 +CPD-20853 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-18 +CPD-20853 InChI InChI=1S/C59H86N16O14P.C10H12N5O3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-18 +CPD-20853 InChIKey LLVPHUMSGWJXON-YOIGBNESSA-N Marvin 26.1 7 2026-09-18 +CPD-20854 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-18 +CPD-20854 InChI InChI=1S/C60H87N13O18P2.CH3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);1H3;/q;;+2/p-6/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-18 +CPD-20854 InChIKey IZRURGIIFPXLHV-CXCINMATSA-H Marvin 26.1 7 2026-09-18 +CPD-20855 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20855 InChI InChI=1S/C60H87N13O18P2.C10H12N5O3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-20855 InChIKey PAQVRHOJPMQAHE-KHWGXDHISA-I Marvin 26.1 7 2026-09-18 +CPD-20856 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20856 InChI InChI=1S/C58H85N16O17P2.C10H12N5O3.Co/c1-26(90-93(86,87)91-47-34(23-88-92(83,84)85)89-53(46(47)82)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(81)16-17-55(6)32(18-39(62)78)50-58(9)57(8,21-41(64)80)31(12-15-38(61)77)44(73-58)28(3)49-56(7,20-40(63)79)29(10-13-36(59)75)33(70-49)19-35-54(4,5)30(11-14-37(60)76)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,82H,10-18,20-23H2,1-9H3,(H18-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-20856 InChIKey JULSWJOYBYWVFT-YWTHVLOYSA-K Marvin 26.1 7 2026-09-18 +CPD-20857 SMILE COc1ccc(cc1OC)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20857 InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20857 InChIKey DAUAQNGYDSHRET-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20858 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20858 InChI InChI=1S/C58H84N16O14P.CN.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-2;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20858 InChIKey GGHKZKUFWMBLNN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-18 +CPD-20859 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20859 InChI InChI=1S/C59H86N16O14P.CN.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-2;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20859 InChIKey WUHMWAHAUMIQTE-ILVYBXTFSA-M Marvin 26.1 7 2026-09-18 +CPD-20861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-20861 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-20861 InChIKey UIXXHROAQSBBOV-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 +CPD-20862 SMILE CCCCCCCCCCCCCCCCS(F)(=O)=O C16H33FO2S 0 Marvin 26.1 7 2026-09-18 +CPD-20862 InChI InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 C16H33FO2S 0 Marvin 26.1 7 2026-09-18 +CPD-20862 InChIKey QIVFMUVBIHIZAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20863 SMILE [Co++].[C]#N.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20863 InChI InChI=1S/C62H89N13O15P.CN.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-2;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20863 InChIKey KVXLMDIJVIXPRO-WGSTWQSBSA-K Marvin 26.1 7 2026-09-18 +CPD-20864 SMILE CS(=O)c1nc(N)c2ncnc2[nH]1 C6H7N5OS 0 Marvin 26.1 7 2026-09-18 +CPD-20864 InChI InChI=1S/C6H7N5OS/c1-13(12)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5OS 0 Marvin 26.1 7 2026-09-18 +CPD-20864 InChIKey LVPOXYMNBBHOIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20865 SMILE CS(=O)(=O)c1nc(N)c2ncnc2[n-]1 C6H6N5O2S -1 Marvin 26.1 7 2026-09-18 +CPD-20865 InChI InChI=1S/C6H6N5O2S/c1-14(12,13)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H2-,7,8,9,10,11)/q-1 C6H6N5O2S -1 Marvin 26.1 7 2026-09-18 +CPD-20865 InChIKey QHWLBJSGLLQZDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20866 SMILE [NH3+]CCC(O)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-20866 InChI InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-20866 InChIKey IVUOMFWNDGNLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20867 SMILE [O-]C(=O)[C@@H]1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20867 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20867 InChIKey IADUEWIQBXOCDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-20868 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20868 InChI InChI=1S/C59H86N11O15P.CH3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);1H3;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20868 InChIKey VMQKEGLEIGBZED-NSXVPDJBSA-J Marvin 26.1 7 2026-09-18 +CPD-20869 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20869 InChI InChI=1S/C59H86N11O15P.CN.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-2;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20869 InChIKey VHJOYZLTPLJIFZ-NSXVPDJBSA-J Marvin 26.1 7 2026-09-18 +CPD-20870 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20870 InChI InChI=1S/C60H88N11O15P.CH3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);1H3;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20870 InChIKey RWYRVZXQISUXFP-TWJOIROISA-J Marvin 26.1 7 2026-09-18 +CPD-20871 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20871 InChI InChI=1S/C60H88N11O15P.CN.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-2;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20871 InChIKey IOTYVLQBMOQWFM-TWJOIROISA-J Marvin 26.1 7 2026-09-18 +CPD-20872 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20872 InChI InChI=1S/C58H84N16O14P.CH3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20872 InChIKey HOLPVAXPKZRZPN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-18 +CPD-20873 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20873 InChI InChI=1S/C59H86N16O14P.CH3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20873 InChIKey CRCUSYZBGNYWOU-ILVYBXTFSA-M Marvin 26.1 7 2026-09-18 +CPD-20874 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20874 InChI InChI=1S/C60H85N13O14P.CH3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);1H3;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20874 InChIKey ZKKRGSNTFFUNFP-GTPYGKMOSA-L Marvin 26.1 7 2026-09-18 +CPD-20875 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20875 InChI InChI=1S/C60H85N13O14P.CN.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-2;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20875 InChIKey WRDONXIDJGIKJX-GTPYGKMOSA-L Marvin 26.1 7 2026-09-18 +CPD-20876 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-18 +CPD-20876 InChI InChI=1S/C60H86N13O15P.CN.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-2;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-18 +CPD-20876 InChIKey XYDPGFKGPKMZPQ-CXCINMATSA-K Marvin 26.1 7 2026-09-18 +CPD-20877 SMILE [CH3].[Co++].COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-18 +CPD-20877 InChI InChI=1S/C61H87N13O15P.CH3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-18 +CPD-20877 InChIKey JTYYJZZGBHUHMS-STRHOJQKSA-L Marvin 26.1 7 2026-09-18 +CPD-20878 SMILE [Co++].[C]#N.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-18 +CPD-20878 InChI InChI=1S/C61H87N13O15P.CN.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-2;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-18 +CPD-20878 InChIKey WSIGRWVHZYNOKW-STRHOJQKSA-L Marvin 26.1 7 2026-09-18 +CPD-20879 SMILE [CH3].[Co++].COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20879 InChI InChI=1S/C62H89N13O15P.CH3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-18 +CPD-20879 InChIKey JUPNDSZDOQWJNF-WGSTWQSBSA-K Marvin 26.1 7 2026-09-18 +CPD-20880 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20880 InChI InChI=1S/C61H87N13O14P.CH3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20880 InChIKey RREWAHGIEXPUMP-CEHJMQLYSA-L Marvin 26.1 7 2026-09-18 +CPD-20881 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20881 InChI InChI=1S/C61H87N13O14P.CN.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-2;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20881 InChIKey FSXWWDHPUHUJDL-CEHJMQLYSA-L Marvin 26.1 7 2026-09-18 +CPD-20882 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-18 +CPD-20882 InChI InChI=1S/C57H82N16O14P.C10H12N5O3.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;4-,6-,7-,10-;/m11./s1 C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-18 +CPD-20882 InChIKey HQILSORYIVBSAY-ACTJQWGKSA-N Marvin 26.1 7 2026-09-18 +CPD-20883 SMILE [Co++].[C]#N.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20883 InChI InChI=1S/C57H82N16O14P.CN.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-2;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;;/m1../s1 C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20883 InChIKey OQJBFISQMPWKQK-NIVBTRTNSA-M Marvin 26.1 7 2026-09-18 +CPD-20884 SMILE CSc1nc(N)c2ncnc2[nH]1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 +CPD-20884 InChI InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5S 0 Marvin 26.1 7 2026-09-18 +CPD-20884 InChIKey FXGXEFXCWDTSQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20885 SMILE c1nc2cc3ccccc3cc2[nH]1 C11H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-20885 InChI InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13) C11H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-20885 InChIKey USYCQABRSUEURP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20886 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+](C)CC2(C)COC2)cc1 C26H31N4O5 1 Marvin 26.1 7 2026-09-18 +CPD-20886 InChI InChI=1S/C26H30N4O5/c1-26(16-33-17-26)15-29(2)12-18-4-8-21(9-5-18)34-22-13-30(14-22)25(31)24-28-27-23(35-24)19-6-10-20(32-3)11-7-19/h4-11,22H,12-17H2,1-3H3/p+1 C26H31N4O5 1 Marvin 26.1 7 2026-09-18 +CPD-20886 InChIKey QPXDFWVAPQNHHH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20887 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C26H33N4O6 1 Marvin 26.1 7 2026-09-18 +CPD-20887 InChI InChI=1S/C26H32N4O6/c1-26(16-31,17-32)15-29(2)12-18-4-8-21(9-5-18)35-22-13-30(14-22)25(33)24-28-27-23(36-24)19-6-10-20(34-3)11-7-19/h4-11,22,31-32H,12-17H2,1-3H3/p+1 C26H33N4O6 1 Marvin 26.1 7 2026-09-18 +CPD-20887 InChIKey KTBZWSISTUSEHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20888 SMILE CCCCCCCCCCCCCCCC[n+]1ccccc1 C21H38N 1 Marvin 26.1 7 2026-09-18 +CPD-20888 InChI InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 C21H38N 1 Marvin 26.1 7 2026-09-18 +CPD-20888 InChIKey NEUSVAOJNUQRTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20889 SMILE CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 C22H40NO 1 Marvin 26.1 7 2026-09-18 +CPD-20889 InChI InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 C22H40NO 1 Marvin 26.1 7 2026-09-18 +CPD-20889 InChIKey YXUPZGKORWTXID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20890 SMILE c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20P 1 Marvin 26.1 7 2026-09-18 +CPD-20890 InChI InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20P 1 Marvin 26.1 7 2026-09-18 +CPD-20890 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20893 SMILE [O-]C(=O)CNC(=[OH+])C([O-])=O C4H4NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20893 InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)/p-1 C4H4NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-20893 InChIKey BIMZLRFONYSTPT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20894 SMILE CC1=CC(=[NH2+])c2ccccc2N1CCCCCCCCCCN1C(C)=CC(=[NH2+])c2ccccc12 C30H40N4 2 Marvin 26.1 7 2026-09-18 +CPD-20894 InChI InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 C30H40N4 2 Marvin 26.1 7 2026-09-18 +CPD-20894 InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-20896 SMILE Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 +CPD-20896 InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 +CPD-20896 InChIKey GHXZTYHSJHQHIJ-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD-20897 SMILE NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 +CPD-20897 InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 +CPD-20897 InChIKey XDRYMKDFEDOLFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-20898 SMILE CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C([O-])=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C C40H67O11 -1 Marvin 26.1 7 2026-09-18 +CPD-20898 InChI InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C40H67O11 -1 Marvin 26.1 7 2026-09-18 +CPD-20898 InChIKey DANUORFCFTYTSZ-SJSJOXFOSA-M Marvin 26.1 7 2026-09-18 +CPD-20899 SMILE CC(C)[C@H]1OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C1[O-])C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C C54H84N6O18 -6 Marvin 26.1 7 2026-09-18 +CPD-20899 InChI InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/p-6/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 C54H84N6O18 -6 Marvin 26.1 7 2026-09-18 +CPD-20899 InChIKey FCFNRCROJUBPLU-DNDCDFAISA-H Marvin 26.1 7 2026-09-18 +CPD-209 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +CPD-209 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 +CPD-209 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-18 +CPD-20900 SMILE CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 C21H38N 1 Marvin 26.1 7 2026-09-18 +CPD-20900 InChI InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 C21H38N 1 Marvin 26.1 7 2026-09-18 +CPD-20900 InChIKey CYDRXTMLKJDRQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20901 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20901 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 +CPD-20901 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20903 SMILE [Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-20903 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-20903 InChIKey XPXNVUGKNFNAEQ-JFYQDRLCSA-K Marvin 26.1 7 2026-09-18 +CPD-20904 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20905 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +CPD-20906 SMILE [*].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8 1 Marvin 26.1 7 2026-09-18 +CPD-20907 SMILE [*].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8 0 Marvin 26.1 7 2026-09-18 +CPD-20908 SMILE [*].CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12 -4 Marvin 26.1 7 2026-09-18 +CPD-20909 SMILE [*].CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12 -5 Marvin 26.1 7 2026-09-18 +CPD-20910 SMILE C[C@@H]1C[C@H](O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O C15H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-20910 InChI InChI=1S/C15H26O2/c1-9-7-11(16)12-13(2,3)8-14(4)6-5-10(9)15(12,14)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15-/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-20910 InChIKey XQNFHOWLZXWUQN-PIHSVORRSA-N Marvin 26.1 7 2026-09-18 +CPD-20911 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)C[C@@H]1[C@@]23O C17H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-20911 InChI InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13+,14+,16-,17-/m1/s1 C17H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-20911 InChIKey XXXJKEIUHBHWAC-VXZZJCSESA-N Marvin 26.1 7 2026-09-18 +CPD-20912 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O C17H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-20912 InChI InChI=1S/C17H28O3/c1-10-8-13(20-11(2)18)14-15(3,4)9-16(5)7-6-12(10)17(14,16)19/h10,12-14,19H,6-9H2,1-5H3/t10-,12+,13+,14+,16+,17-/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-20912 InChIKey XGHOTUXLATYPBX-ZNSICBADSA-N Marvin 26.1 7 2026-09-18 +CPD-20913 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)C[C@H](O)[C@@H]1[C@@]23O C17H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-20913 InChI InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)7-11(19)13(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13-,14+,16+,17-/m1/s1 C17H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-20913 InChIKey GSDZRFYWOYTOSY-ALNQPHHGSA-N Marvin 26.1 7 2026-09-18 +CPD-20914 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)[C@H](O)[C@@H]1[C@@]23O C17H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-20914 InChI InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1 C17H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-20914 InChIKey XEUSNZUHUUORTO-SJSNFWCWSA-N Marvin 26.1 7 2026-09-18 +CPD-20915 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)CO[C@H](O)[C@@H]1[C@@]23O C17H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-20915 InChI InChI=1S/C17H28O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12-,13+,14+,16-,17-/m1/s1 C17H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-20915 InChIKey QUGYVDURDBEQRB-CJNHKLDISA-N Marvin 26.1 7 2026-09-18 +CPD-20917 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20918 SMILE [*].[*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20920 SMILE Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C([O-])=[NH+]c1ccccc1 C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20920 InChI InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 +CPD-20920 InChIKey BDOBMVIEWHZYDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20921 SMILE CC(O)(CO)[C@H](O)[C@]12OCCC(=C)[C@](O)(N=C1[O-])C([O-])=[NH+]2 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-20921 InChI InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/p-1/t7-,10-,11+,12-/m0/s1 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-20921 InChIKey WOUDXEYYJPOSNE-VKZDFBPFSA-M Marvin 26.1 7 2026-09-18 +CPD-20922 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-20922 InChI InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+1/t3-,4+,5-,6-/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-20922 InChIKey UOKKJQVOZSYEJM-JGWLITMVSA-O Marvin 26.1 7 2026-09-18 +CPD-20923 SMILE C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1[NH3+] C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-20923 InChI InChI=1S/C6H14N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-6,9-10H,7-8H2,1H3/p+1/t2-,3-,4-,5+,6?/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-20923 InChIKey LEJHBBPEPOZERQ-RSVSWTKNSA-O Marvin 26.1 7 2026-09-18 +CPD-20924 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-20924 InChI InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+1/t3-,4+,5-,6-/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-20924 InChIKey UOKKJQVOZSYEJM-JGWLITMVSA-O Marvin 26.1 7 2026-09-18 +CPD-20925 SMILE CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H92O 0 Marvin 26.1 7 2026-09-18 +CPD-20925 InChI InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+ C55H92O 0 Marvin 26.1 7 2026-09-18 +CPD-20925 InChIKey BNAIICFZMLQZKW-CYAIWNQHSA-N Marvin 26.1 7 2026-09-18 +CPD-20926 SMILE COc1ccc(C[NH+](C)CC2(C)COC2)cc1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20926 InChI InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20926 InChIKey PHGMVEPLTMCGOB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20927 SMILE COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20927 InChI InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3/p+1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 +CPD-20927 InChIKey LGEIPBYULZCRGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20928 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(Cl)C(=N)N=C1[O-] C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD-20928 InChI InChI=1S/C9H15ClN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD-20928 InChIKey CWIPWSJBYPUOHM-RRKCRQDMSA-I Marvin 26.1 7 2026-09-18 +CPD-20929 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)C(=O)C[C@@H]1[C@@]23O C17H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-20929 InChI InChI=1S/C17H26O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-12,14,20H,6-8H2,1-5H3/t9-,11+,12+,14+,16-,17-/m1/s1 C17H26O4 0 Marvin 26.1 7 2026-09-18 +CPD-20929 InChIKey LMMLVOPKRPUORW-HHCBPKPFSA-N Marvin 26.1 7 2026-09-18 +CPD-20930 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20930 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13+,27-14+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20930 InChIKey BPYKTIZUTYGOLE-BMNRKXRESA-J Marvin 26.1 7 2026-09-18 +CPD-20932 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +CPD-20932 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-18(5)23(10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(50)42-26/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-4/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 +CPD-20932 InChIKey QLJNQGIWNAYLCS-BSQFLWIKSA-J Marvin 26.1 7 2026-09-18 +CPD-20933 SMILE CC1=C(C=C)C([O-])=N\C1=C/c1[nH]c(Cc2[nH]c(\C=C3/N=C([O-])C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20933 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20933 InChIKey OQNSGJHDCGJNHV-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 +CPD-20934 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20934 InChI InChI=1S/C33H36N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD-20934 InChIKey SJDJRWBCNPRKRW-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 +CPD-20935 SMILE [O-]C(=O)C(=O)c1ccccc1C([O-])=O C9H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20935 InChI InChI=1S/C9H6O5/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,11,12)(H,13,14)/p-2 C9H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-20935 InChIKey LFLOMAIEONDOLV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-20936 SMILE [O-]C(=O)c1cccc(C([O-])=O)c1C([O-])=O C9H3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-20936 InChI InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3 C9H3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-20936 InChIKey UJMDYLWCYJJYMO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-20937 SMILE CCCCC(C(O)=O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20937 InChI InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1 C7H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20937 InChIKey MCRZWYDXIGCFKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20938 SMILE [N+]12=C3[C@H](C(C)(C)C1=CC1=[N+]4C([C@]([C@@H]1CCC(N)=O)(CC(N)=O)C)=C(C)C1=[N+]5[C@]([C@H]6[C@H](CC(N)=O)[C@]7(C)C(N6[Co-3]245([n+]2c4c(cc(C)c(C)c4)n([C@H]4O[C@H](CO)[C@@H](OP([O-])(O[C@H](C)CNC(CC7)=O)=O)[C@H]4O)c2)[*])=C3C)(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)CCC(N)=O C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-20939 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6S -1 Marvin 26.1 7 2026-09-18 +CPD-20940 SMILE Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1 C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20940 InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 +CPD-20940 InChIKey SEEPANYCNGTZFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20942 SMILE OC(CC=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20942 InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/p-1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-20942 InChIKey XJFSDAQUZXSRMY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-20943 SMILE CC(=O)N1CC[C@H]1C([O-])=O C6H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20943 InChI InChI=1S/C6H9NO3/c1-4(8)7-3-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/p-1/t5-/m0/s1 C6H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-20943 InChIKey KGMNLCHUEVFDHL-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-20944 SMILE CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C C25H30N3 1 Marvin 26.1 7 2026-09-18 +CPD-20944 InChI InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 C25H30N3 1 Marvin 26.1 7 2026-09-18 +CPD-20944 InChIKey LGLFFNDHMLKUMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20946 SMILE C[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20946 InChI InChI=1S/C6H10O6/c1-2-6(11,5(9)10)3(7)4(8)12-2/h2-4,7-8,11H,1H3,(H,9,10)/p-1/t2-,3+,4?,6+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-20946 InChIKey PAIOZXJXGSOKFN-QTWVYPCYSA-M Marvin 26.1 7 2026-09-18 +CPD-20947 SMILE OC[C@H](O)C(O)(CO)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-20947 InChI InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-20947 InChIKey SDXWEZQDLHNYFR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-20948 SMILE OC[C@@H](O)C(O)(CO)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-20948 InChI InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 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7 2026-09-18 +CPD-20953 InChI InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+1/t12-,14-/m0/s1 C15H26N3O 1 Marvin 26.1 7 2026-09-18 +CPD-20953 InChIKey VOBHXZCDAVEXEY-JSGCOSHPSA-O Marvin 26.1 7 2026-09-18 +CPD-20954 SMILE CC([NH3+])Cc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-20954 InChI InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-20954 InChIKey GIKNHHRFLCDOEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-20955 SMILE CC([NH3+])[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20955 InChI InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/t6?,9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-20955 InChIKey JAYBQRKXEFDRER-HSOSERFQSA-O Marvin 26.1 7 2026-09-18 +CPD-20957 SMILE C[C@@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-20957 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-20957 InChIKey DLNKOYKMWOXYQA-APPZFPTMSA-O Marvin 26.1 7 2026-09-18 +CPD-20958 SMILE CC(Cc1ccccc1)NO C9H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-20958 InChI InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 C9H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-20958 InChIKey LPZRPPBVFGJUOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-20959 SMILE C\C(Cc1ccccc1)=N/O C9H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-20959 InChI InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/b10-8+ C9H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-20959 InChIKey AUYFJUMCPAMOKN-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 +CPD-20960 SMILE C[NH2+][C@@H](C)Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 +CPD-20960 InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C10H16N 1 Marvin 26.1 7 2026-09-18 +CPD-20960 InChIKey MYWUZJCMWCOHBA-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +CPD-20964 SMILE CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H39O15 -1 Marvin 26.1 7 2026-09-18 +CPD-20964 InChI InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 C23H39O15 -1 Marvin 26.1 7 2026-09-18 +CPD-20964 InChIKey VGKUTDQBPZMQAK-KADMOUQGSA-M Marvin 26.1 7 2026-09-18 +CPD-20965 SMILE CC([O-])=N[C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O C14H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-20965 InChI InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/p-1/t10-,11-,12-,13-,14-/m1/s1 C14H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-20965 InChIKey ZUJDLWWYFIZERS-DHGKCCLASA-M Marvin 26.1 7 2026-09-18 +CPD-20966 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 +CPD-20966 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 +CPD-20966 InChIKey IGWCSVFNNDSUBK-IXBZAYAESA-M Marvin 26.1 7 2026-09-18 +CPD-20967 SMILE Cc1cc(O)ccc1CC#N C9H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-20967 InChI InChI=1S/C9H9NO/c1-7-6-9(11)3-2-8(7)4-5-10/h2-3,6,11H,4H2,1H3 C9H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-20967 InChIKey WTDOOXGOVBKHHV-UHFFFAOYSA-N Marvin 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7 2026-09-18 +CPD-20999 InChI InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)/t10-,14-/m0/s1 C16H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-20999 InChIKey XYEWTJQWOJBDBL-HZMBPMFUSA-N Marvin 26.1 7 2026-09-18 +CPD-21 SMILE [Tl+] Tl 1 Marvin 26.1 7 2026-09-18 +CPD-21 InChI InChI=1S/Tl/q+1 Tl 1 Marvin 26.1 7 2026-09-18 +CPD-21 InChIKey ZLUSCZLCHQSJRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-210 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-210 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-210 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 +CPD-21000 SMILE C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc1cnc[nH]1)c1ccccc1O C16H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-21000 InChI InChI=1S/C16H18N4O4/c1-10-14(16(22)20(23)7-6-11-8-17-9-18-11)19-15(24-10)12-4-2-3-5-13(12)21/h2-5,8-10,14,21,23H,6-7H2,1H3,(H,17,18)/t10-,14+/m1/s1 C16H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-21000 InChIKey VUWQVSPTFMKLPM-YGRLFVJLSA-N Marvin 26.1 7 2026-09-18 +CPD-21001 SMILE ONCCc1c[nH+]c[nH]1 C5H10N3O 1 Marvin 26.1 7 2026-09-18 +CPD-21001 InChI InChI=1S/C5H9N3O/c9-8-2-1-5-3-6-4-7-5/h3-4,8-9H,1-2H2,(H,6,7)/p+1 C5H10N3O 1 Marvin 26.1 7 2026-09-18 +CPD-21001 InChIKey RQLLCBPTFACWDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21002 SMILE C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C16H18N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-21002 InChI InChI=1S/C16H18N4O5/c1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10/h2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23)/t9-,13-/m0/s1 C16H18N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-21002 InChIKey YQXURFXJBIFMOA-ZANVPECISA-N Marvin 26.1 7 2026-09-18 +CPD-21003 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 +CPD-21003 InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 +CPD-21003 InChIKey IFQVDHDRFCKAAW-SQIXAUHQSA-N Marvin 26.1 7 2026-09-18 +CPD-21004 SMILE O\C(=C/c1ccc(O)cc1)C([O-])=O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21004 InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/p-1/b8-5- C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21004 InChIKey GQYBCIHRWMPOOF-YVMONPNESA-M Marvin 26.1 7 2026-09-18 +CPD-21007 SMILE NC(=[NH2+])NCCC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=N[C@@H](CO)C([O-])=O C16H22N5O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21007 InChI InChI=1S/C16H23N5O7/c17-16(18)19-6-2-4-9(14(26)21-10(7-22)15(27)28)20-13(25)8-3-1-5-11(23)12(8)24/h1,3,5,9-10,22-24H,2,4,6-7H2,(H,20,25)(H,21,26)(H,27,28)(H4,17,18,19)/p-1/t9-,10-/m0/s1 C16H22N5O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21007 InChIKey LXNCWECCTQQXPQ-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-21008 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 +CPD-21008 InChI InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(28)33-34(29,30)31-4-8-10(26)11(27)14(32-8)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26-27H,1-4,17H2,(H,29,30)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,14+/m0/s1 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 +CPD-21008 InChIKey AJYPLWAQPDERQG-TWBCTODHSA-O Marvin 26.1 7 2026-09-18 +CPD-21009 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C28H39N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21009 InChI InChI=1S/C28H44N4O13/c1-2-3-4-5-6-7-8-10-22(35)31(45)16-9-14-29-20(33)17-27(43,25(39)40)18-21(34)30-15-12-19(24(37)38)32-23(36)11-13-28(32,44)26(41)42/h8,10,19,43-45H,2-7,9,11-18H2,1H3,(H,29,33)(H,30,34)(H,37,38)(H,39,40)(H,41,42)/p-5/b10-8+ C28H39N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21009 InChIKey GMUQSQFQFFQVEB-CSKARUKUSA-I Marvin 26.1 7 2026-09-18 +CPD-21010 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C28H41N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21010 InChI InChI=1S/C28H46N4O13/c1-2-3-4-5-6-7-8-10-22(35)31(45)16-9-14-29-20(33)17-27(43,25(39)40)18-21(34)30-15-12-19(24(37)38)32-23(36)11-13-28(32,44)26(41)42/h19,43-45H,2-18H2,1H3,(H,29,33)(H,30,34)(H,37,38)(H,39,40)(H,41,42)/p-5 C28H41N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21010 InChIKey YHZUHQIORUMYTL-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD-21011 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC([NH3+])C([O-])=O)C([O-])=O C23H39N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21011 InChI InChI=1S/C23H42N4O9/c1-2-3-4-5-6-7-8-10-20(30)27(36)14-9-12-25-18(28)15-23(35,22(33)34)16-19(29)26-13-11-17(24)21(31)32/h17,35-36H,2-16,24H2,1H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/p-3 C23H39N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21011 InChIKey GYXCPQLTRPJKSK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-21012 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C19H31N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21012 InChI InChI=1S/C19H34N2O8/c1-2-3-4-5-6-7-8-10-16(23)21(29)12-9-11-20-15(22)13-19(28,18(26)27)14-17(24)25/h28-29H,2-14H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3 C19H31N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21012 InChIKey FZEQQWTVPAXZBQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-21013 SMILE CCCCCCCCCC(=O)N(O)CCC[NH3+] C13H29N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21013 InChI InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-8-10-13(16)15(17)12-9-11-14/h17H,2-12,14H2,1H3/p+1 C13H29N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21013 InChIKey GBUKOJBEYSUIQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21015 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1 C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 +CPD-21015 InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 +CPD-21015 InChIKey OGJPXUAPXNRGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21016 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1 C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 +CPD-21016 InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 +CPD-21016 InChIKey IDYZIJYBMGIQMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21017 SMILE CCCCCCC\C=C\C(=O)N(O)CCC[NH3+] C13H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21017 InChI InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-8-10-13(16)15(17)12-9-11-14/h8,10,17H,2-7,9,11-12,14H2,1H3/p+1/b10-8+ C13H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21017 InChIKey RXRUWPCTTOJXGQ-CSKARUKUSA-O Marvin 26.1 7 2026-09-18 +CPD-21018 SMILE CCCCCCC\C=C\C([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21018 InChI InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/p-1/b9-8+ C10H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21018 InChIKey WXBXVVIUZANZAU-CMDGGOBGSA-M Marvin 26.1 7 2026-09-18 +CPD-21019 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C19H29N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21019 InChI InChI=1S/C19H32N2O8/c1-2-3-4-5-6-7-8-10-16(23)21(29)12-9-11-20-15(22)13-19(28,18(26)27)14-17(24)25/h8,10,28-29H,2-7,9,11-14H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/b10-8+ C19H29N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21019 InChIKey SUSNSJBESYKACR-CSKARUKUSA-K Marvin 26.1 7 2026-09-18 +CPD-21020 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC([NH3+])C([O-])=O)C([O-])=O C23H37N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21020 InChI InChI=1S/C23H40N4O9/c1-2-3-4-5-6-7-8-10-20(30)27(36)14-9-12-25-18(28)15-23(35,22(33)34)16-19(29)26-13-11-17(24)21(31)32/h8,10,17,35-36H,2-7,9,11-16,24H2,1H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/p-3/b10-8+ C23H37N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21020 InChIKey WDCFYLSTAYRITO-CSKARUKUSA-K Marvin 26.1 7 2026-09-18 +CPD-21021 SMILE CCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCCN(O)C(=O)\C=C\CCCCC)C([O-])=O C28H45N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21021 InChI InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/p-3/b15-11+,16-12+ C28H45N4O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21021 InChIKey ZYPXWYPUWAXTQR-JOBJLJCHSA-K Marvin 26.1 7 2026-09-18 +CPD-21022 SMILE Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 C13H12N3 1 Marvin 26.1 7 2026-09-18 +CPD-21022 InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C13H12N3 1 Marvin 26.1 7 2026-09-18 +CPD-21022 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21024 SMILE C[C@H](N1C(=O)CCC1(O)C([O-])=O)C([O-])=NCCOC(=O)CC(O)(CC([O-])=O)C([O-])=O C16H18N2O12 -4 Marvin 26.1 7 2026-09-18 +CPD-21024 InChI InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/p-4/t8-,15?,16?/m0/s1 C16H18N2O12 -4 Marvin 26.1 7 2026-09-18 +CPD-21024 InChIKey IGQXNKDXMPSELX-NQONWWECSA-J Marvin 26.1 7 2026-09-18 +CPD-21025 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21025 InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21025 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21026 SMILE CCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C17H25N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21026 InChI InChI=1S/C17H28N2O8/c1-2-3-4-5-6-8-14(21)19(27)10-7-9-18-13(20)11-17(26,16(24)25)12-15(22)23/h6,8,26-27H,2-5,7,9-12H2,1H3,(H,18,20)(H,22,23)(H,24,25)/p-3/b8-6+ C17H25N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21026 InChIKey FAXNVUNFDWZLGO-SOFGYWHQSA-K Marvin 26.1 7 2026-09-18 +CPD-21027 SMILE CCCCC\C=C\C(=O)N(O)CCC[NH3+] C11H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21027 InChI InChI=1S/C11H22N2O2/c1-2-3-4-5-6-8-11(14)13(15)10-7-9-12/h6,8,15H,2-5,7,9-10,12H2,1H3/p+1/b8-6+ C11H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21027 InChIKey QPZGICDINGPRPW-SOFGYWHQSA-O Marvin 26.1 7 2026-09-18 +CPD-21028 SMILE CC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21028 InChI InChI=1S/C11H18N2O8/c1-7(14)13(21)4-2-3-12-8(15)5-11(20,10(18)19)6-9(16)17/h20-21H,2-6H2,1H3,(H,12,15)(H,16,17)(H,18,19)/p-3 C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21028 InChIKey IEYMXLHSYZXXQF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-21029 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1ccc(Cl)nn1 C10H8ClN4O2S -1 Marvin 26.1 7 2026-09-18 +CPD-21029 InChI InChI=1S/C10H8ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2/q-1 C10H8ClN4O2S -1 Marvin 26.1 7 2026-09-18 +CPD-21029 InChIKey LUOZYWWASQSXMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21030 SMILE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 +CPD-21030 InChI InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 +CPD-21030 InChIKey ASWVTGNCAZCNNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21032 SMILE Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1 C10H10N3O3S -1 Marvin 26.1 7 2026-09-18 +CPD-21032 InChI InChI=1S/C10H10N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3/q-1 C10H10N3O3S -1 Marvin 26.1 7 2026-09-18 +CPD-21032 InChIKey XTOMFSYHZUMKTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21033 SMILE COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 +CPD-21033 InChI InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 +CPD-21033 InChIKey WMPXPUYPYQKQCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21035 SMILE CCCCCCCCCCCCCC(O)CC([O-])=NCC([O-])=O C18H33NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-21035 InChI InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/p-2 C18H33NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-21035 InChIKey MZUHHHSFDVDBCZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21036 SMILE CCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21036 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21036 InChIKey DEHLMTDDPWDRDR-QTFKDKGUSA-I Marvin 26.1 7 2026-09-18 +CPD-21037 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 +CPD-21037 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 +CPD-21037 InChIKey QYIXCDOBOSTCEI-NWKZBHTNSA-N Marvin 26.1 7 2026-09-18 +CPD-21039 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\CCCCC)C([O-])=O)C([O-])=O)C([O-])=O C36H55N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21039 InChI InChI=1S/C36H60N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h13-14,21-22,27-28,51-53H,3-12,15-20,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b21-13+,22-14+/t27-,28-,36?/m0/s1 C36H55N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21039 InChIKey DZQMGSXAKUPXFS-APDVADQVSA-I Marvin 26.1 7 2026-09-18 +CPD-21040 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)CCCCCCC)C([O-])=O)C([O-])=O)C([O-])=O C36H57N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21040 InChI InChI=1S/C36H62N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h14,22,27-28,51-53H,3-13,15-21,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b22-14+/t27-,28-,36?/m0/s1 C36H57N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21040 InChIKey KZEACDXUQDXNBD-DSWUTSPRSA-I Marvin 26.1 7 2026-09-18 +CPD-21041 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\CCCCCCC)C([O-])=O)C([O-])=O)C([O-])=O C38H59N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21041 InChI InChI=1S/C38H64N4O13/c1-3-5-7-9-11-13-15-23-33(45)41(54)25-19-17-21-29(35(47)48)39-31(43)27-38(53,37(51)52)28-32(44)40-30(36(49)50)22-18-20-26-42(55)34(46)24-16-14-12-10-8-6-4-2/h15-16,23-24,29-30,53-55H,3-14,17-22,25-28H2,1-2H3,(H,39,43)(H,40,44)(H,47,48)(H,49,50)(H,51,52)/p-5/b23-15+,24-16+/t29-,30-/m0/s1 C38H59N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21041 InChIKey SRZOJZLJGIZIGR-FMUJFSSXSA-I Marvin 26.1 7 2026-09-18 +CPD-21042 SMILE ON(CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C([O-])=O)C([O-])=O)C([O-])=O)C(=O)\C=C\c1ccccc1 C36H39N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21042 InChI InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b19-17+,20-18+/t27-,28-/m0/s1 C36H39N4O13 -5 Marvin 26.1 7 2026-09-18 +CPD-21042 InChIKey NJZHNIXLUZOOST-KIPNRVANSA-I Marvin 26.1 7 2026-09-18 +CPD-21043 SMILE COC(=O)[C@H](CCCCN(O)C(=O)\C=C\c1ccccc1)N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C([O-])=O)C([O-])=O C37H42N4O13 -4 Marvin 26.1 7 2026-09-18 +CPD-21043 InChI InChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/p-4/b20-18+,21-19+/t28-,29-,37?/m0/s1 C37H42N4O13 -4 Marvin 26.1 7 2026-09-18 +CPD-21043 InChIKey MSIKUOJWOBZEKW-UYXGXLLSSA-J Marvin 26.1 7 2026-09-18 +CPD-21044 SMILE COC(=O)[C@H](CCCCN(O)C(=O)\C=C\c1ccccc1)N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C(=O)OC)C([O-])=O C38H45N4O13 -3 Marvin 26.1 7 2026-09-18 +CPD-21044 InChI InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/p-3/b21-19+,22-20+/t29-,30-/m0/s1 C38H45N4O13 -3 Marvin 26.1 7 2026-09-18 +CPD-21044 InChIKey PLSKKAXSAYSCJS-HTPZWQEUSA-K Marvin 26.1 7 2026-09-18 +CPD-21045 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1S([O-])(=O)=O)C([O-])=O)c1ccc(O)c(O)c1 C34H48N6O14S -2 Marvin 26.1 7 2026-09-18 +CPD-21045 InChI InChI=1S/C34H50N6O14S/c41-24-9-7-22(19-26(24)43)31(47)39-17-5-13-35-11-1-3-15-37-27(44)20-34(51,33(49)50)21-28(45)38-16-4-2-12-36-14-6-18-40-32(48)23-8-10-25(42)29(46)30(23)55(52,53)54/h7-10,19,35-36,41-43,46,51H,1-6,11-18,20-21H2,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,49,50)(H,52,53,54)/p-2 C34H48N6O14S -2 Marvin 26.1 7 2026-09-18 +CPD-21045 InChIKey QBIVVKGXMPVSSY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21047 SMILE [NH3+][C@H](CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21047 InChI InChI=1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,11+/m1/s1 C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21047 InChIKey FFFKYGCGRTUBJH-KBUNVGBDSA-K Marvin 26.1 7 2026-09-18 +CPD-21050 SMILE N\C(\C=C/C([O-])=O)=C\C(=O)C([O-])=O C7H5NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-21050 InChI InChI=1S/C7H7NO5/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,4-3+ C7H5NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-21050 InChIKey SGUXCHHLXDUUHD-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 +CPD-21052 SMILE Oc1ccc(NNc2ccc(cc2)[N+]([O-])=O)cc1C([O-])=O C13H10N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21052 InChI InChI=1S/C13H11N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,14-15,17H,(H,18,19)/p-1 C13H10N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21052 InChIKey JMZOPOZTLOZBSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21053 SMILE Nc1ccc2cc(ccc2c1)S([O-])(=O)=O C10H8NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-21053 InChI InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/p-1 C10H8NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-21053 InChIKey SEMRCUIXRUXGJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21054 SMILE CC([O-])=[NH+]c1ccc(O)c(c1)C([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21054 InChI InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21054 InChIKey GEFDRROBUCULOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21055 SMILE Oc1ccnc([S-])[nH+]1 C4H4N2OS 0 Marvin 26.1 7 2026-09-18 +CPD-21055 InChI InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C4H4N2OS 0 Marvin 26.1 7 2026-09-18 +CPD-21055 InChIKey ZEMGGZBWXRYJHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21056 SMILE CN1N=CN=C2C(=O)N(C)C(=O)N=C12 C7H7N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21056 InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3 C7H7N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21056 InChIKey SLGRAIAQIAUZAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21057 SMILE CN1N=C(C)N=C2C(=O)N(C)C(=O)N=C12 C8H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21057 InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3 C8H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21057 InChIKey CPXHNWKHOFNPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21058 SMILE CN1C2N=NC=NC2C(=O)N(C)C1=O C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21058 InChI InChI=1S/C7H9N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3-5H,1-2H3 C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21058 InChIKey FDHIQBGBHOFNJJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21060 SMILE CN1NC=[NH+]C2=C1N=C([O-])N(C)C2=O C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21060 InChI InChI=1S/C7H9N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3,(H,8,9)(H,10,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-18 +CPD-21060 InChIKey ATLZZDAJBFURAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21061 SMILE C\N=C(/[O-])\N=C1\N(C)NC=NC1=O C6H8N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21061 InChI InChI=1S/C6H9N5O2/c1-7-6(13)10-4-5(12)8-3-9-11(4)2/h3H,1-2H3,(H,7,13)(H,8,9,12)/p-1/b10-4+ C6H8N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21061 InChIKey RZZHQBHPEGCVIV-ONNFQVAWSA-M Marvin 26.1 7 2026-09-18 +CPD-21062 SMILE CN1C([O-])=Nc2nncnc2C1=O C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21062 InChI InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21062 InChIKey ZLLAXLPOOMLVRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21063 SMILE Oc1nc([O-])c2ncnnc2n1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21063 InChI InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)/p-1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21063 InChIKey IDJLTUNWTSUIHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21066 SMILE CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O C28H35O7 -3 Marvin 26.1 7 2026-09-18 +CPD-21066 InChI InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1 C28H35O7 -3 Marvin 26.1 7 2026-09-18 +CPD-21066 InChIKey SHCXABJSXUACKU-WUTQZGRKSA-K Marvin 26.1 7 2026-09-18 +CPD-21067 SMILE CN1N=CN=C2C([O-])=NC(=O)N=C12 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21067 InChI InChI=1S/C6H5N5O2/c1-11-4-3(7-2-8-11)5(12)10-6(13)9-4/h2H,1H3,(H,10,12,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21067 InChIKey NBHLZDGUWANCEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21068 SMILE CC(O)=NCCC[NH3+] C5H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-21068 InChI InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-21068 InChIKey YFZBPSXRYCOKCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21070 SMILE C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 C14H14N3 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C8H17NO3S/c1-5(3-10)6(2)13-4-7(9)8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t5?,6?,7-/m0/s1 C8H17NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21119 InChIKey LAIIJHAXDJYLBE-AHXFUIDQSA-N Marvin 26.1 7 2026-09-18 +CPD-21120 SMILE CCC(CCO)SC[C@H]([NH3+])C([O-])=O C8H17NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21120 InChI InChI=1S/C8H17NO3S/c1-2-6(3-4-10)13-5-7(9)8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12)/t6?,7-/m0/s1 C8H17NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21120 InChIKey DAWUNVINPBLNRY-MLWJPKLSSA-N Marvin 26.1 7 2026-09-18 +CPD-21121 SMILE CC(O)CC(C)(C)SC[C@H]([NH3+])C([O-])=O C9H19NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21121 InChI InChI=1S/C9H19NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h6-7,11H,4-5,10H2,1-3H3,(H,12,13)/t6?,7-/m0/s1 C9H19NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21121 InChIKey WQUSMKBSRKEEOG-MLWJPKLSSA-N Marvin 26.1 7 2026-09-18 +CPD-21122 SMILE CC(=O)CC(C)(C)SC[C@H]([NH3+])C([O-])=O C9H17NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21122 InChI InChI=1S/C9H17NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h7H,4-5,10H2,1-3H3,(H,12,13)/t7-/m0/s1 C9H17NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-21122 InChIKey FFVZTBGUYKMMCC-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-21124 SMILE [NH3+][C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C9H9N3O6S 0 Marvin 26.1 7 2026-09-18 +CPD-21124 InChI InChI=1S/C9H9N3O6S/c10-6(9(13)14)4-19-8-2-1-5(11(15)16)3-7(8)12(17)18/h1-3,6H,4,10H2,(H,13,14)/t6-/m0/s1 C9H9N3O6S 0 Marvin 26.1 7 2026-09-18 +CPD-21124 InChIKey QGTPCMCCGCVZQY-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-21125 SMILE [NH3+][C@@H](CSc1ccccc1)C([O-])=O C9H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-21125 InChI InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-21125 InChIKey XYUBQWNJDIAEES-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-21126 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-21126 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-21126 InChIKey GHBAYRBVXCRIHT-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-21128 SMILE SCc1ccccc1 C7H8S 0 Marvin 26.1 7 2026-09-18 +CPD-21128 InChI InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8S 0 Marvin 26.1 7 2026-09-18 +CPD-21128 InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21129 SMILE CCCS C3H8S 0 Marvin 26.1 7 2026-09-18 +CPD-21129 InChI InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 C3H8S 0 Marvin 26.1 7 2026-09-18 +CPD-21129 InChIKey SUVIGLJNEAMWEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21130 SMILE CC(O)CC(C)(C)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C11H21N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21130 InChI InChI=1S/C11H22N2O4S/c1-7(14)4-11(2,3)18-6-8(12)10(17)13-5-9(15)16/h7-8,14H,4-6,12H2,1-3H3,(H,13,17)(H,15,16)/p-1/t7?,8-/m0/s1 C11H21N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21130 InChIKey CSMMXTQTGGNYRG-MQWKRIRWSA-M Marvin 26.1 7 2026-09-18 +CPD-21131 SMILE CC(CO)C(C)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C10H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21131 InChI InChI=1S/C10H20N2O4S/c1-6(4-13)7(2)17-5-8(11)10(16)12-3-9(14)15/h6-8,13H,3-5,11H2,1-2H3,(H,12,16)(H,14,15)/p-1/t6?,7?,8-/m0/s1 C10H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21131 InChIKey NMSGEQVJPQIRJT-RRQHEKLDSA-M Marvin 26.1 7 2026-09-18 +CPD-21132 SMILE CC(=O)CC(C)(C)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C11H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21132 InChI InChI=1S/C11H20N2O4S/c1-7(14)4-11(2,3)18-6-8(12)10(17)13-5-9(15)16/h8H,4-6,12H2,1-3H3,(H,13,17)(H,15,16)/p-1/t8-/m0/s1 C11H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21132 InChIKey DFJKOEFGUBOEJE-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-21133 SMILE CCC(CCO)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C10H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21133 InChI InChI=1S/C10H20N2O4S/c1-2-7(3-4-13)17-6-8(11)10(16)12-5-9(14)15/h7-8,13H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/t7?,8-/m0/s1 C10H19N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21133 InChIKey QZFZJULECZGUMW-MQWKRIRWSA-M Marvin 26.1 7 2026-09-18 +CPD-21134 SMILE CCCC(CCO)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C11H21N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21134 InChI InChI=1S/C11H22N2O4S/c1-2-3-8(4-5-14)18-7-9(12)11(17)13-6-10(15)16/h8-9,14H,2-7,12H2,1H3,(H,13,17)(H,15,16)/p-1/t8?,9-/m0/s1 C11H21N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21134 InChIKey LMIAAOZNMQQQBK-GKAPJAKFSA-M Marvin 26.1 7 2026-09-18 +CPD-21137 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=NCC([O-])=O C12H15N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-21137 InChI InChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/p-1/t10-/m0/s1 C12H15N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-21137 InChIKey JBOHJUDJUVTRCF-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-21138 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C25H26N9O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21138 InChI InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/p-3/t15-,16-/m0/s1 C25H26N9O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21138 InChIKey PIHMDTSRKDVWKE-HOTGVXAUSA-K Marvin 26.1 7 2026-09-18 +CPD-21139 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C30H31N10O11 -5 Marvin 26.1 7 2026-09-18 +CPD-21139 InChI InChI=1S/C30H36N10O11/c1-40(13-15-12-33-25-23(34-15)24(31)38-30(32)39-25)16-4-2-14(3-5-16)26(45)37-19(29(50)51)7-10-21(42)35-17(27(46)47)6-9-20(41)36-18(28(48)49)8-11-22(43)44/h2-5,12,17-19H,6-11,13H2,1H3,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,33,38,39)/p-5/t17-,18-,19-/m0/s1 C30H31N10O11 -5 Marvin 26.1 7 2026-09-18 +CPD-21139 InChIKey SBFRVUOTZGQNGW-FHWLQOOXSA-I Marvin 26.1 7 2026-09-18 +CPD-21140 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C35H36N11O14 -7 Marvin 26.1 7 2026-09-18 +CPD-21140 InChI InChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(52)43-22(34(59)60)8-12-25(49)41-20(32(55)56)6-10-23(47)40-19(31(53)54)7-11-24(48)42-21(33(57)58)9-13-26(50)51/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,47)(H,41,49)(H,42,48)(H,43,52)(H,50,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,38,44,45)/p-7/t19-,20-,21-,22-/m0/s1 C35H36N11O14 -7 Marvin 26.1 7 2026-09-18 +CPD-21140 InChIKey UORBZCNWEGKEOP-CMOCDZPBSA-G Marvin 26.1 7 2026-09-18 +CPD-21141 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C40H41N12O17 -9 Marvin 26.1 7 2026-09-18 +CPD-21141 InChI InChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/p-9/t21-,22-,23-,24-,25-/m0/s1 C40H41N12O17 -9 Marvin 26.1 7 2026-09-18 +CPD-21141 InChIKey SZLWAWGNNSPTLK-KEOOTSPTSA-E Marvin 26.1 7 2026-09-18 +CPD-21142 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])N3CCN(C3=O)S(C)(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 +CPD-21142 InChI InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-3/t12-,13-,14+,17-/m1/s1 C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 +CPD-21142 InChIKey YPBATNHYBCGSSN-VWPFQQQWSA-K Marvin 26.1 7 2026-09-18 +CPD-21145 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH+]=C([O-])N3CC[NH+]=C3[O-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 +CPD-21145 InChI InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-2/t11-,12-,13+,16-/m1/s1 C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 +CPD-21145 InChIKey JTWOMNBEOCYFNV-NFFDBFGFSA-L Marvin 26.1 7 2026-09-18 +CPD-21147 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 +CPD-21147 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16+,28-19+,29-20+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 +CPD-21147 InChIKey AQXFMDSHWVVBIM-DCLDNXSWSA-N Marvin 26.1 7 2026-09-18 +CPD-21148 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=O C27H36O 0 Marvin 26.1 7 2026-09-18 +CPD-21148 InChI InChI=1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14+,25-15+,26-18+,27-19+ C27H36O 0 Marvin 26.1 7 2026-09-18 +CPD-21148 InChIKey IVMLONFHZYZDNZ-XILPBBIVSA-N Marvin 26.1 7 2026-09-18 +CPD-21149 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)C=O C25H34O 0 Marvin 26.1 7 2026-09-18 +CPD-21149 InChI InChI=1S/C25H34O/c1-21(2)12-9-15-23(4)17-11-19-24(5)18-10-16-22(3)13-7-8-14-25(6)20-26/h7-8,10-14,16-20H,9,15H2,1-6H3/b8-7+,16-10+,19-11+,22-13+,23-17+,24-18+,25-14+ C25H34O 0 Marvin 26.1 7 2026-09-18 +CPD-21149 InChIKey CTKROHWZDNWNMY-MSWJQUEKSA-N Marvin 26.1 7 2026-09-18 +CPD-21150 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-21150 InChI InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+ C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-21150 InChIKey LQAJUQDHCUNJJY-OVWFGJEDSA-N Marvin 26.1 7 2026-09-18 +CPD-21154 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C20H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-21154 InChI InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C20H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-21154 InChIKey YHCIKUXPWFLCFN-QHUUTLAPSA-N Marvin 26.1 7 2026-09-18 +CPD-21155 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O C22H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-21155 InChI InChI=1S/C22H26O2/c1-19(12-7-13-21(3)16-9-17-23)10-5-6-11-20(2)14-8-15-22(4)18-24/h5-18H,1-4H3/b6-5+,12-7+,14-8+,16-9+,19-10+,20-11+,21-13+,22-15+ C22H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-21155 InChIKey HADDAGQXXLLFSE-VOSMWNACSA-N Marvin 26.1 7 2026-09-18 +CPD-21156 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C15H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-21156 InChI InChI=1S/C15H18O2/c1-13(9-6-10-15(3)12-17)7-4-5-8-14(2)11-16/h4-12H,1-3H3/b5-4+,9-6+,13-7+,14-8+,15-10+ C15H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-21156 InChIKey SMBNPLHCLLYLPU-LWDLGRCGSA-N Marvin 26.1 7 2026-09-18 +CPD-21157 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O C17H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21157 InChI InChI=1S/C17H20O2/c1-15(8-4-5-9-17(3)14-19)10-6-11-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-11+,17-9+ C17H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21157 InChIKey KPNPQLPDRUIOIR-ANYQJBHKSA-N Marvin 26.1 7 2026-09-18 +CPD-21158 SMILE C\C(\C=C\C=C(/C)\C=C\C=O)=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21158 InChI InChI=1S/C12H14O2/c1-11(7-4-9-13)5-3-6-12(2)8-10-14/h3-10H,1-2H3/b6-3+,7-4+,11-5+,12-8+ C12H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21158 InChIKey LGFFCPZQMLXZTF-UJLQCQQBSA-N Marvin 26.1 7 2026-09-18 +CPD-21159 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=O C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-21159 InChI InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+ C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-21159 InChIKey XXDVGEYVTWJVBB-KYPPLYASSA-N Marvin 26.1 7 2026-09-18 +CPD-21160 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=C(C)C2=O C20H24N5O8S -3 Marvin 26.1 7 2026-09-18 +CPD-21160 InChI InChI=1S/C20H27N5O8S/c1-9-11(3)24-14(10(2)19(31)25(24)18(9)30)8-34-7-13(17(29)22-6-16(27)28)23-15(26)5-4-12(21)20(32)33/h12-13H,4-8,21H2,1-3H3,(H,22,29)(H,23,26)(H,27,28)(H,32,33)/p-3/t12-,13-/m0/s1 C20H24N5O8S -3 Marvin 26.1 7 2026-09-18 +CPD-21160 InChIKey KPJNKLWIESQKCG-STQMWFEESA-K Marvin 26.1 7 2026-09-18 +CPD-21161 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C17H20N3O6S -3 Marvin 26.1 7 2026-09-18 +CPD-21161 InChI InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-3/t12-,13-/m0/s1 C17H20N3O6S -3 Marvin 26.1 7 2026-09-18 +CPD-21161 InChIKey XYJWEQWNNKNSFU-STQMWFEESA-K Marvin 26.1 7 2026-09-18 +CPD-21162 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C17H19N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD-21162 InChI InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/t12-,13-/m0/s1 C17H19N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD-21162 InChIKey OAWORKDPTSAMBZ-STQMWFEESA-K Marvin 26.1 7 2026-09-18 +CPD-21163 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccc(cc1)-c1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C23H24N3O6S -3 Marvin 26.1 7 2026-09-18 +CPD-21163 InChI InChI=1S/C23H27N3O6S/c24-18(23(31)32)10-11-20(27)26-19(22(30)25-12-21(28)29)14-33-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19H,10-14,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/p-3/t18-,19-/m0/s1 C23H24N3O6S -3 Marvin 26.1 7 2026-09-18 +CPD-21163 InChIKey QWWOQYNQIWYAGB-OALUTQOASA-K Marvin 26.1 7 2026-09-18 +CPD-21164 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)=C(C)C2=O C18H22N4O7S -2 Marvin 26.1 7 2026-09-18 +CPD-21164 InChI InChI=1S/C18H24N4O7S/c1-8-10(3)21-13(9(2)16(25)22(21)15(8)24)7-30-6-12(18(28)29)20-14(23)5-4-11(19)17(26)27/h11-12H,4-7,19H2,1-3H3,(H,20,23)(H,26,27)(H,28,29)/p-2/t11-,12-/m0/s1 C18H22N4O7S -2 Marvin 26.1 7 2026-09-18 +CPD-21164 InChIKey GDOCADMPVSPYIX-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 +CPD-21165 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccccc1)C([O-])=O)C([O-])=O C15H18N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-21165 InChI InChI=1S/C15H20N2O5S/c16-11(14(19)20)6-7-13(18)17-12(15(21)22)9-23-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t11-,12-/m0/s1 C15H18N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-21165 InChIKey DFOHPWOFJIEXJX-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 +CPD-21166 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H]([NH3+])C([O-])=NCC([O-])=O)=C(C)C2=O C15H19N4O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21166 InChI InChI=1S/C15H20N4O5S/c1-7-9(3)18-11(8(2)15(24)19(18)14(7)23)6-25-5-10(16)13(22)17-4-12(20)21/h10H,4-6,16H2,1-3H3,(H,17,22)(H,20,21)/p-1/t10-/m0/s1 C15H19N4O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21166 InChIKey NVOVNYVIASUGKA-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-21167 SMILE CC1=C(C)C(=O)N2N1C(CCl)=C(C)C2=O C10H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21167 InChI InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 C10H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21167 InChIKey SUIPVTCEECPFIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21168 SMILE Clc1cc(Cl)nc(n1)-c1ccccc1 C10H6Cl2N2 0 Marvin 26.1 7 2026-09-18 +CPD-21168 InChI InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H C10H6Cl2N2 0 Marvin 26.1 7 2026-09-18 +CPD-21168 InChIKey NRFQZTCQAYEXEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21169 SMILE [NH3+][C@@H](CSc1cc(Cl)nc(n1)-c1ccccc1)C([O-])=O C13H12ClN3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-21169 InChI InChI=1S/C13H12ClN3O2S/c14-10-6-11(20-7-9(15)13(18)19)17-12(16-10)8-4-2-1-3-5-8/h1-6,9H,7,15H2,(H,18,19)/t9-/m0/s1 C13H12ClN3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-21169 InChIKey LUJYEBNGNGLDOW-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-21170 SMILE [NH3+][C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H16N4O3S2 -2 Marvin 26.1 7 2026-09-18 +CPD-21170 InChI InChI=1S/C15H18N4O3S2/c16-11(14(22)18-7-13(20)21)8-24-15(23)19-6-9-5-17-12-4-2-1-3-10(9)12/h1-5,11,17H,6-8,16H2,(H,18,22)(H,19,23)(H,20,21)/p-2/t11-/m0/s1 C15H16N4O3S2 -2 Marvin 26.1 7 2026-09-18 +CPD-21170 InChIKey KDRXPYYNVCSBGR-NSHDSACASA-L Marvin 26.1 7 2026-09-18 +CPD-21171 SMILE [NH3+][C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=O C13H14N3O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-21171 InChI InChI=1S/C13H15N3O2S2/c14-10(12(17)18)7-20-13(19)16-6-8-5-15-11-4-2-1-3-9(8)11/h1-5,10,15H,6-7,14H2,(H,16,19)(H,17,18)/p-1/t10-/m0/s1 C13H14N3O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-21171 InChIKey WYPFKKHHBKZRFG-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-21172 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=O)C([O-])=O C18H19N4O5S2 -3 Marvin 26.1 7 2026-09-18 +CPD-21172 InChI InChI=1S/C18H22N4O5S2/c19-12(16(24)25)5-6-15(23)22-14(17(26)27)9-29-18(28)21-8-10-7-20-13-4-2-1-3-11(10)13/h1-4,7,12,14,20H,5-6,8-9,19H2,(H,21,28)(H,22,23)(H,24,25)(H,26,27)/p-3/t12-,14-/m0/s1 C18H19N4O5S2 -3 Marvin 26.1 7 2026-09-18 +CPD-21172 InChIKey GZOFCUCPYZIBSD-JSGCOSHPSA-K Marvin 26.1 7 2026-09-18 +CPD-21173 SMILE SC([S-])=NCc1c[nH]c2ccccc12 C10H9N2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-21173 InChI InChI=1S/C10H10N2S2/c13-10(14)12-6-7-5-11-9-4-2-1-3-8(7)9/h1-5,11H,6H2,(H2,12,13,14)/p-1 C10H9N2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-21173 InChIKey BRFHLEGABAOFLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21174 SMILE OC[C@H]1O[C@@H](Oc2cccc3[nH]cc([NH+]=C[O-])c23)[C@H](O)[C@@H](O)[C@@H]1O C15H18N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-21174 InChI InChI=1S/C15H18N2O7/c18-5-10-12(20)13(21)14(22)15(24-10)23-9-3-1-2-7-11(9)8(4-16-7)17-6-19/h1-4,6,10,12-16,18,20-22H,5H2,(H,17,19)/t10-,12-,13+,14-,15-/m1/s1 C15H18N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-21174 InChIKey BHRTYNWMRMHZNF-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 +CPD-21175 SMILE Oc1cccc2[nH]cc([NH+]=C[O-])c12 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21175 InChI InChI=1S/C9H8N2O2/c12-5-11-7-4-10-6-2-1-3-8(13)9(6)7/h1-5,10,13H,(H,11,12) C9H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21175 InChIKey ZIQPYQIZHTXYQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21176 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H]([NH3+])C([O-])=O)=C(C)C2=O C13H17N3O4S 0 Marvin 26.1 7 2026-09-18 +CPD-21176 InChI InChI=1S/C13H17N3O4S/c1-6-8(3)15-10(5-21-4-9(14)13(19)20)7(2)12(18)16(15)11(6)17/h9H,4-5,14H2,1-3H3,(H,19,20)/t9-/m0/s1 C13H17N3O4S 0 Marvin 26.1 7 2026-09-18 +CPD-21176 InChIKey NMURTHXSOSFFBJ-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-21177 SMILE CSc1cc(Cl)nc(n1)-c1ccccc1 C11H9ClN2S 0 Marvin 26.1 7 2026-09-18 +CPD-21177 InChI InChI=1S/C11H9ClN2S/c1-15-10-7-9(12)13-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3 C11H9ClN2S 0 Marvin 26.1 7 2026-09-18 +CPD-21177 InChIKey JEMFUXQHRAOPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21178 SMILE [S-]c1cc(Cl)nc([nH+]1)-c1ccccc1 C10H7ClN2S 0 Marvin 26.1 7 2026-09-18 +CPD-21178 InChI InChI=1S/C10H7ClN2S/c11-8-6-9(14)13-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,14) C10H7ClN2S 0 Marvin 26.1 7 2026-09-18 +CPD-21178 InChIKey JXMXPKLVNXOVAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21179 SMILE [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=O C11H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-21179 InChI InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1 C11H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-21179 InChIKey ACNQSIOMZUBKCK-FWSONLODSA-N Marvin 26.1 7 2026-09-18 +CPD-21181 SMILE COc1cc(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21181 InChI InChI=1S/C31H46N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4,6,12,15-16,20,24-26,30,39,42-43H,5,7-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21181 InChIKey JUUQGRDBWMTHDA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-21183 SMILE C\C(C=O)=C/C=O C5H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-21183 InChI InChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3/b5-2+ C5H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-21183 InChIKey USBJWIKCHJDWPF-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 +CPD-21184 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-21184 InChI InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-21184 InChIKey ABTRFGSPYXCGMR-HNNISBQLSA-N Marvin 26.1 7 2026-09-18 +CPD-21185 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C C25H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-21185 InChI InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+ C25H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-21185 InChIKey PAUIQDPAEDELMC-WRBQLKEJSA-N Marvin 26.1 7 2026-09-18 +CPD-21186 SMILE CC1=C(C=O)C(C)(C)CCC1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-21186 InChI InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-21186 InChIKey MOQGCGNUWBPGTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21189 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21189 InChI InChI=1S/C12H14O2/c1-11(8-5-9-13)6-3-4-7-12(2)10-14/h3-10H,1-2H3/b4-3+,8-5+,11-6+,12-7+ C12H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21189 InChIKey GFXWLWOPYGKKOJ-SZZOTQSASA-N Marvin 26.1 7 2026-09-18 +CPD-21190 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=O C22H32O 0 Marvin 26.1 7 2026-09-18 +CPD-21190 InChI InChI=1S/C22H32O/c1-19(2)11-8-13-21(4)15-10-17-22(5)16-9-14-20(3)12-6-7-18-23/h6-7,9,11-12,14-16,18H,8,10,13,17H2,1-5H3/b7-6+,14-9+,20-12+,21-15+,22-16+ C22H32O 0 Marvin 26.1 7 2026-09-18 +CPD-21190 InChIKey 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InChI=1S/CH3.Hg/h1H3;/q;+1 CH3Hg 1 Marvin 26.1 7 2026-09-18 +CPD-21193 InChIKey DBUXSCUEGJMZAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21194 SMILE [CH3].[Hg+].[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C11H17HgN3O6S -2 Marvin 26.1 7 2026-09-18 +CPD-21194 InChI InChI=1S/C10H17N3O6S.CH3.Hg/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1H3;/q;;+1/p-3/t5-,6-;;/m0../s1 C11H17HgN3O6S -2 Marvin 26.1 7 2026-09-18 +CPD-21194 InChIKey GHPLIWIVVQUFQJ-USPAICOZSA-K Marvin 26.1 7 2026-09-18 +CPD-21195 SMILE [CH3].[Hg+].[NH3+][C@@H](CS)C([O-])=NCC([O-])=O C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-21195 InChI InChI=1S/C5H10N2O3S.CH3.Hg/c6-3(2-11)5(10)7-1-4(8)9;;/h3,11H,1-2,6H2,(H,7,10)(H,8,9);1H3;/q;;+1/p-1/t3-;;/m0../s1 C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-21195 InChIKey FQFCCDWYSODBFN-QTNFYWBSSA-M Marvin 26.1 7 2026-09-18 +CPD-21196 SMILE [CH3].[Hg+].[NH3+][C@@H](CS)C([O-])=O C4H10HgNO2S 1 Marvin 26.1 7 2026-09-18 +CPD-21196 InChI InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/t2-;;/m0../s1 C4H10HgNO2S 1 Marvin 26.1 7 2026-09-18 +CPD-21196 InChIKey OMYFBIZVJYGJJA-JIZZDEOASA-N Marvin 26.1 7 2026-09-18 +CPD-21199 SMILE CCCC(C)(CCO)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C17H28N3O7S -3 Marvin 26.1 7 2026-09-18 +CPD-21199 InChI InChI=1S/C17H31N3O7S/c1-3-6-17(2,7-8-21)28-10-12(15(25)19-9-14(23)24)20-13(22)5-4-11(18)16(26)27/h11-12,21H,3-10,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/t11-,12-,17?/m0/s1 C17H28N3O7S -3 Marvin 26.1 7 2026-09-18 +CPD-21199 InChIKey NJNGQWPDGNWCCL-FAGLKTCQSA-K Marvin 26.1 7 2026-09-18 +CPD-212 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-212 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-212 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 +CPD-21200 SMILE [NH3]~[Pt+2](~[NH3])([OH])[Cl] ClHN2OPt 2 Marvin 26.1 7 2026-09-18 +CPD-21201 SMILE [NH3+][C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C([O-])=NCC([O-])=O C12H14N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21201 InChI InChI=1S/C12H15N3O5S/c13-10(12(18)14-5-11(16)17)7-21-6-8-1-3-9(4-2-8)15(19)20/h1-4,10H,5-7,13H2,(H,14,18)(H,16,17)/p-1/t10-/m0/s1 C12H14N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21201 InChIKey VGLAKOFUCVFYSO-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-21202 SMILE CSC[C@H]([NH3+])C([O-])=NCC([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-21202 InChI InChI=1S/C6H12N2O3S/c1-12-3-4(7)6(11)8-2-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-21202 InChIKey IBYGDPFBVGZMRY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-21203 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=O C18H28O 0 Marvin 26.1 7 2026-09-18 +CPD-21203 InChI InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3/b14-8+,16-11+,17-13+ C18H28O 0 Marvin 26.1 7 2026-09-18 +CPD-21203 InChIKey HGFAGNRYCRACAH-WWESEOGYSA-N Marvin 26.1 7 2026-09-18 +CPD-21205 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=O C22H30O 0 Marvin 26.1 7 2026-09-18 +CPD-21205 InChI InChI=1S/C22H30O/c1-19(2)11-8-13-21(4)15-10-17-22(5)16-9-14-20(3)12-6-7-18-23/h6-7,9-12,14-18H,8,13H2,1-5H3/b7-6+,14-9+,17-10-,20-12+,21-15+,22-16- C22H30O 0 Marvin 26.1 7 2026-09-18 +CPD-21205 InChIKey GIKHYDJRGRLGLM-QJFBVCMHSA-N Marvin 26.1 7 2026-09-18 +CPD-21206 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(C)=O C18H26O 0 Marvin 26.1 7 2026-09-18 +CPD-21206 InChI InChI=1S/C18H26O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h7-9,11-14H,6,10H2,1-5H3/b12-7-,14-8+,16-11+,17-13- C18H26O 0 Marvin 26.1 7 2026-09-18 +CPD-21206 InChIKey WLMRDJQKYYVAJT-RTKOAZCFSA-N Marvin 26.1 7 2026-09-18 +CPD-21209 SMILE [O-]C(=O)C(Br)Cc1ccc(cc1)[N+]([O-])=O C9H7BrNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21209 InChI InChI=1S/C9H8BrNO4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5H2,(H,12,13)/p-1 C9H7BrNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21209 InChIKey UOMCKHFTGNAYBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21210 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(Cc1ccc(cc1)[N+]([O-])=O)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C19H20N4O10S -4 Marvin 26.1 7 2026-09-18 +CPD-21210 InChI InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/p-4/t12-,13-,14?/m0/s1 C19H20N4O10S -4 Marvin 26.1 7 2026-09-18 +CPD-21210 InChIKey TUKINTUYICBBAJ-RFHHWMCGSA-J Marvin 26.1 7 2026-09-18 +CPD-21212 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(Cl)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C12H14ClN3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-21212 InChI InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/p-4/t5-,6-,9?/m0/s1 C12H14ClN3O8S -4 Marvin 26.1 7 2026-09-18 +CPD-21212 InChIKey QSJWCVDVLJSMFK-NCYRLESRSA-J Marvin 26.1 7 2026-09-18 +CPD-21213 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CCC=O C27H42O 0 Marvin 26.1 7 2026-09-18 +CPD-21213 InChI InChI=1S/C27H42O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,13-15,18-19,22H,9-12,16-17,20-21H2,1-6H3/b8-7+,24-14+,25-15+,26-18+,27-19+ C27H42O 0 Marvin 26.1 7 2026-09-18 +CPD-21213 InChIKey JZRHHVHPLJFQMO-LUMJXMTQSA-N Marvin 26.1 7 2026-09-18 +CPD-21214 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=O C27H40O 0 Marvin 26.1 7 2026-09-18 +CPD-21214 InChI InChI=1S/C27H40O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,12-15,18-19,21-22H,9-11,16-17,20H2,1-6H3/b8-7+,21-12+,24-14+,25-15+,26-18+,27-19+ C27H40O 0 Marvin 26.1 7 2026-09-18 +CPD-21214 InChIKey VQHATESDHNVPAE-WMPWPAICSA-N Marvin 26.1 7 2026-09-18 +CPD-21215 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=O C27H38O 0 Marvin 26.1 7 2026-09-18 +CPD-21215 InChI InChI=1S/C27H38O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10,12-15,17-19,21-22H,9,11,16,20H2,1-6H3/b8-7+,17-10+,21-12+,24-14+,25-15+,26-18+,27-19+ C27H38O 0 Marvin 26.1 7 2026-09-18 +CPD-21215 InChIKey MBZAXTZUZBZEJB-VDKURXKDSA-N Marvin 26.1 7 2026-09-18 +CPD-21216 SMILE COC(=O)c1ccccc1C1=C2C=CC(=N)C=C2Oc2cc(N)ccc12 C21H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21216 InChI InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3 C21H16N2O3 0 Marvin 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2026-09-18 +CPD-21307 InChI InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 C18H14F3NO2 0 Marvin 26.1 7 2026-09-18 +CPD-21307 InChIKey NYRMIJKDBAQCHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21309 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C([O-])Oc2ccccc2C1=O C24H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21309 InChI InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,26H,7-8,10,12,16H2,1-4H3/p-1/b18-11+,19-15+ C24H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21309 InChIKey PRSOPHSUKXJKIM-CFBAGHHKSA-M Marvin 26.1 7 2026-09-18 +CPD-21311 SMILE C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O3 0 Marvin 26.1 7 2026-09-18 +CPD-21311 InChI InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H40O3 0 Marvin 26.1 7 2026-09-18 +CPD-21311 InChIKey RPXZMNAKSDAWRS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-18 +CPD-21312 SMILE C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H38O3 0 Marvin 26.1 7 2026-09-18 +CPD-21312 InChI InChI=1S/C31H38O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,21H,8-11,14-15,20H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H38O3 0 Marvin 26.1 7 2026-09-18 +CPD-21312 InChIKey KCXDJKXJUPBWBS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-18 +CPD-21313 SMILE C\C(CC\C=C(/C)CC\C=C(/C)C([O-])=O)=C/CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21313 InChI InChI=1S/C31H38O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,12-13,16-19H,8-11,14-15,20H2,1-5H3,(H,34,35)/p-1/b21-13+,22-12+,23-19+,24-16+ C31H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21313 InChIKey UYLKJIDCJOUGLL-ZGAULBRSSA-M Marvin 26.1 7 2026-09-18 +CPD-21314 SMILE OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21314 InChI InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21314 InChIKey NNDIXBJHNLFJJP-DTLRTWKJSA-M Marvin 26.1 7 2026-09-18 +CPD-21315 SMILE C\C(CCC([O-])=O)=C/CC1=C(C)C(=O)c2ccccc2C1=O C18H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21315 InChI InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/p-1/b11-7+ C18H17O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21315 InChIKey BCNIZSHMXASUGF-YRNVUSSQSA-M Marvin 26.1 7 2026-09-18 +CPD-21316 SMILE CC(CCC1=C(C)C(=O)c2ccccc2C1=O)C([O-])=O C16H15O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21316 InChI InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)/p-1 C16H15O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21316 InChIKey ALLYVKRLOHDVKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21317 SMILE CC(CCC1=C(C)C(=O)c2ccccc2C1=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C22H23O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21317 InChI InChI=1S/C22H24O10/c1-9(21(30)32-22-18(27)16(25)17(26)19(31-22)20(28)29)7-8-11-10(2)14(23)12-5-3-4-6-13(12)15(11)24/h3-6,9,16-19,22,25-27H,7-8H2,1-2H3,(H,28,29)/p-1/t9?,16-,17-,18+,19-,22-/m0/s1 C22H23O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21317 InChIKey QKPANEQTJKPSMD-MFSPACQBSA-M Marvin 26.1 7 2026-09-18 +CPD-21318 SMILE C\C(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)=C/CC1=C(C)C(=O)c2ccccc2C1=O C24H25O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21318 InChI InChI=1S/C24H26O10/c1-11(7-9-13-12(2)17(26)14-5-3-4-6-15(14)18(13)27)8-10-16(25)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h3-7,19-22,24,28-30H,8-10H2,1-2H3,(H,31,32)/p-1/b11-7+/t19-,20-,21+,22-,24+/m0/s1 C24H25O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21318 InChIKey RBYLPTIJYJSFIM-BHKMITIOSA-M Marvin 26.1 7 2026-09-18 +CPD-21319 SMILE CC(CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)C=O C31H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-21319 InChI InChI=1S/C31H44O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,21-23,25H,8-16,20H2,1-5H3/b24-19+ C31H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-21319 InChIKey ZCFFRYOWPNINFW-LYBHJNIJSA-N Marvin 26.1 7 2026-09-18 +CPD-21320 SMILE CC(CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)C([O-])=O C31H43O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21320 InChI InChI=1S/C31H44O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,17-19,21-22,24H,8-16,20H2,1-5H3,(H,34,35)/p-1/b23-19+ C31H43O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21320 InChIKey WHEVDLSYJXZTSV-FCDQGJHFSA-M Marvin 26.1 7 2026-09-18 +CPD-21322 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21322 InChI InChI=1S/C30H50O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)29(7)17-15-23-27(29)24(31)19-25-28(5,6)26(32)16-18-30(23,25)8/h11,13,22,24-26,31-32H,9-10,12,14-19H2,1-8H3/b21-13+/t22-,24+,25+,26+,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21322 InChIKey XXYQDXFKXSZMJO-AVCSPELISA-N Marvin 26.1 7 2026-09-18 +CPD-21323 SMILE C[C@H](\C=C/C=C(\C)CCC=C(C)C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21323 InChI InChI=1S/C30H48O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)29(7)17-15-23-27(29)24(31)19-25-28(5,6)26(32)16-18-30(23,25)8/h10-11,13-14,22,24-26,31-32H,9,12,15-19H2,1-8H3/b14-10-,21-13+/t22-,24+,25+,26+,29-,30-/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21323 InChIKey TTYIMJVEUGPLAQ-DNRHUSGGSA-N Marvin 26.1 7 2026-09-18 +CPD-21324 SMILE CC(=O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C19H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-21324 InChI InChI=1S/C19H32O2/c1-12(20)13-6-7-15-18(13,4)10-8-14-17(2,3)16(21)9-11-19(14,15)5/h13-16,21H,6-11H2,1-5H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-21324 InChIKey XVVLVNIOQHUWFO-USOAJAOKSA-N Marvin 26.1 7 2026-09-18 +CPD-21325 SMILE C[C@@H]1CC\C([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(/C)CO C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21325 InChI InChI=1S/C30H50O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,21,27,29,32H,8-11,13,15,17-20,22H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21325 InChIKey RIZXEQIPLKUODL-SHHKXEFASA-N Marvin 26.1 7 2026-09-18 +CPD-21326 SMILE C[C@@H]1CCC([C@@H](CCCO)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H52O 0 Marvin 26.1 7 2026-09-18 +CPD-21326 InChI InChI=1S/C30H52O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,27,29,31H,9-12,14,16,18-22H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 +CPD-21326 InChIKey AARUWLXSIZJQDK-OPEBEUCHSA-N Marvin 26.1 7 2026-09-18 +CPD-21327 SMILE C[C@@H]1CC\C([C@@H](CCCO)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(/C)CO C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-21327 InChI InChI=1S/C30H52O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,27,29,31-32H,8-11,13,15,17-22H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-21327 InChIKey FVJWHWQUXLNAGL-SHHKXEFASA-N Marvin 26.1 7 2026-09-18 +CPD-21330 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21330 InChI InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/p-1/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 C36H57O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21330 InChIKey ZNFRITHWVZXJRK-YHFBEQRYSA-M Marvin 26.1 7 2026-09-18 +CPD-21331 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O7 0 Marvin 26.1 7 2026-09-18 +CPD-21331 InChI InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 C36H62O7 0 Marvin 26.1 7 2026-09-18 +CPD-21331 InChIKey JQOUYGJYNQSCQP-UZTNOJNJSA-N Marvin 26.1 7 2026-09-18 +CPD-21332 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H54 0 Marvin 26.1 7 2026-09-18 +CPD-21332 InChI InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H54 0 Marvin 26.1 7 2026-09-18 +CPD-21332 InChIKey OORMXZNMRWBSTK-LGFJJATJSA-N Marvin 26.1 7 2026-09-18 +CPD-21333 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C=O C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21333 InChI InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,19,21-24,32H,9-18H2,1-7H3/t21?,22?,23?,24-,26-,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21333 InChIKey XORQOFPOXJLPPB-CQYSPVIFSA-N Marvin 26.1 7 2026-09-18 +CPD-21334 SMILE CN(C)c1ccc(NC(=[NH2+])C2CCCCC2)c2ccccc12 C19H26N3 1 Marvin 26.1 7 2026-09-18 +CPD-21334 InChI InChI=1S/C19H25N3/c1-22(2)18-13-12-17(15-10-6-7-11-16(15)18)21-19(20)14-8-4-3-5-9-14/h6-7,10-14H,3-5,8-9H2,1-2H3,(H2,20,21)/p+1 C19H26N3 1 Marvin 26.1 7 2026-09-18 +CPD-21334 InChIKey QXXLWRXCRFAUQS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21336 SMILE NNc1ccccc1Cl C6H7ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-21336 InChI InChI=1S/C6H7ClN2/c7-5-3-1-2-4-6(5)9-8/h1-4,9H,8H2 C6H7ClN2 0 Marvin 26.1 7 2026-09-18 +CPD-21336 InChIKey GHGPIPTUDQZJJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21337 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)CO C15H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-21337 InChI InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1 C15H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-21337 InChIKey ARIWANIATODDMH-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-21339 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C45H74O 0 Marvin 26.1 7 2026-09-18 +CPD-21339 InChI InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H74O 0 Marvin 26.1 7 2026-09-18 +CPD-21339 InChIKey AFPLNGZPBSKHHQ-MEGGAXOGSA-N Marvin 26.1 7 2026-09-18 +CPD-21340 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21340 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21340 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 +CPD-21365 InChI InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(60-33-25(51)23(49)18(44)11(4-37)56-33)21(47)14(7-40)57-34(29)59-27-16(36-10(3)42)31(55-13(6-39)20(27)46)58-26-15(35-9(2)41)30(52)54-12(5-38)19(26)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/p-2/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+,34-/m0/s1 C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 +CPD-21365 InChIKey ZVNHTKRAGCIGNI-BGHKGWIJSA-L Marvin 26.1 7 2026-09-18 +CPD-21366 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC C80H149N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-21366 InChI InChI=1S/C80H153N2O19P/c1-5-9-13-17-21-25-29-32-36-40-43-47-51-55-64(84)59-69(86)82-74-78(100-72(89)60-65(85)56-52-48-44-39-35-28-24-20-16-12-8-4)76(91)68(99-80(74)101-102(93,94)95)63-96-79-73(77(92)75(90)67(62-83)98-79)81-70(87)61-66(57-53-49-45-41-37-33-30-26-22-18-14-10-6-2)97-71(88)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3/h64-68,73-80,83-85,90-92H,5-63H2,1-4H3,(H,81,87)(H,82,86)(H2,93,94,95)/p-4/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H149N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-21366 InChIKey UKDXHWFTFBBRAD-HRSSPGROSA-J Marvin 26.1 7 2026-09-18 +CPD-21367 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC C82H153N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-21367 InChI InChI=1S/C82H157N2O19P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66(86)61-71(88)84-76-80(102-74(91)62-67(87)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(93)70(101-82(76)103-104(95,96)97)65-98-81-75(79(94)77(92)69(64-85)100-81)83-72(89)63-68(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)99-73(90)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h66-70,75-82,85-87,92-94H,5-65H2,1-4H3,(H,83,89)(H,84,88)(H2,95,96,97)/p-4/t66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1 C82H153N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-21367 InChIKey RVQRVNIMZWZPMY-SQFYQTHXSA-J Marvin 26.1 7 2026-09-18 +CPD-21368 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H168N2O25P2 -6 Marvin 26.1 7 2026-09-18 +CPD-21368 InChI InChI=1S/C92H174N2O25P2/c1-7-13-19-25-31-37-43-49-55-61-73(96)67-79(98)93-85-89(116-83(102)68-74(97)62-56-50-44-38-32-26-20-14-8-2)87(104)78(115-92(85)119-121(108,109)110)72-111-91-86(94-80(99)69-75(63-57-51-45-39-33-27-21-15-9-3)112-81(100)65-59-53-47-41-35-29-23-17-11-5)90(88(77(71-95)114-91)118-120(105,106)107)117-84(103)70-76(64-58-52-46-40-34-28-22-16-10-4)113-82(101)66-60-54-48-42-36-30-24-18-12-6/h73-78,85-92,95-97,104H,7-72H2,1-6H3,(H,93,98)(H,94,99)(H2,105,106,107)(H2,108,109,110)/p-6/t73-,74-,75-,76-,77-,78-,85-,86-,87-,88-,89-,90-,91-,92-/m1/s1 C92H168N2O25P2 -6 Marvin 26.1 7 2026-09-18 +CPD-21368 InChIKey IUWAEZUWLFWHKU-JDEZGVNFSA-H Marvin 26.1 7 2026-09-18 +CPD-21370 SMILE CCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCC C90H156N2O37P2 -6 Marvin 26.1 7 2026-09-18 +CPD-21370 InChI InChI=1S/C90H162N2O37P2/c1-7-13-19-25-31-33-39-45-51-67(98)118-61(49-43-37-29-23-17-11-5)55-65(96)91-71-81(122-69(100)53-59(94)47-41-35-27-21-15-9-3)73(102)64(121-88(71)127-131(115,116)129-90-79(108)75(104)77(106)84(125-90)86(111)112)58-117-87-72(92-66(97)56-62(50-44-38-30-24-18-12-6)119-68(99)52-46-40-34-32-26-20-14-8-2)82(123-70(101)54-60(95)48-42-36-28-22-16-10-4)80(63(57-93)120-87)126-130(113,114)128-89-78(107)74(103)76(105)83(124-89)85(109)110/h59-64,71-84,87-90,93-95,102-108H,7-58H2,1-6H3,(H,91,96)(H,92,97)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-6/t59-,60-,61-,62-,63-,64-,71-,72-,73-,74+,75+,76-,77-,78-,79-,80-,81-,82-,83+,84+,87-,88-,89-,90-/m1/s1 C90H156N2O37P2 -6 Marvin 26.1 7 2026-09-18 +CPD-21370 InChIKey JKMJGNBTSDOQNR-UFQVHSHHSA-H Marvin 26.1 7 2026-09-18 +CPD-21372 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +CPD-21372 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +CPD-21372 InChIKey JLYXXMFPNIAWKQ-GNIYUCBRSA-N Marvin 26.1 7 2026-09-18 +CPD-21373 SMILE O[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 +CPD-21373 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6+ C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 +CPD-21373 InChIKey DOMHZVJNLCAZSA-QWBQGLJISA-N Marvin 26.1 7 2026-09-18 +CPD-21374 SMILE O.[W+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H44N20O27P4S4W -4 Marvin 26.1 7 2026-09-18 +CPD-21374 InChI InChI=1S/2C20H24N10O13P2S2.H2O.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);1H2;/q2*-2;;+4/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H44N20O27P4S4W -4 Marvin 26.1 7 2026-09-18 +CPD-21374 InChIKey CSYUZKNFHGWZAI-HWCCSRDCSA-J Marvin 26.1 7 2026-09-18 +CPD-21376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)c(O)c1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21376 InChI InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-5/t17?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21376 InChIKey PIDCKTUHAFJESG-YBHYYHSUSA-I Marvin 26.1 7 2026-09-18 +CPD-21378 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C8H14N3O4 1 Marvin 26.1 7 2026-09-18 +CPD-21378 InChI InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1 C8H14N3O4 1 Marvin 26.1 7 2026-09-18 +CPD-21378 InChIKey NKYAAYKKNSYIIW-XVFCMESISA-O Marvin 26.1 7 2026-09-18 +CPD-21379 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +CPD-21379 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +CPD-21379 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +CPD-21380 SMILE CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +CPD-21380 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m1/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +CPD-21380 InChIKey BLJRIMJGRPQVNF-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 +CPD-21381 SMILE CCC(O)CC(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21381 InChI InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21381 InChIKey ALFQPWXBAWHVDP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21382 SMILE CC(O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21382 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21382 InChIKey HFKQINMYQUXOCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21383 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 +CPD-21383 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 +CPD-21383 InChIKey BBDKIROTABXPPX-YVZJFKFKSA-L Marvin 26.1 7 2026-09-18 +CPD-21384 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 +CPD-21384 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-/m1/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 +CPD-21384 InChIKey BBDKIROTABXPPX-FLRLBIABSA-L Marvin 26.1 7 2026-09-18 +CPD-21385 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 +CPD-21385 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 +CPD-21385 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-18 +CPD-21386 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 +CPD-21386 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 +CPD-21386 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-18 +CPD-21388 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21388 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21388 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-18 +CPD-21389 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-21389 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-8(22)11(25)13(27)18(33-6)34-15-9(23)5(2-20)31-16(29)14(15)28/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-21389 InChIKey QNWHPAQNSLSGBO-JGSLXTDVSA-N Marvin 26.1 7 2026-09-18 +CPD-21390 SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-21390 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +CPD-21390 InChIKey KJZMZIMBDAXZCX-JGSLXTDVSA-N Marvin 26.1 7 2026-09-18 +CPD-21394 SMILE CN(C)C(=O)\N=N\C(=O)N(C)C C6H12N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-21394 InChI InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+ C6H12N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-21394 InChIKey VLSDXINSOMDCBK-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +CPD-21395 SMILE CCCC(=O)c1c(O)c(C[C@@]2(C)C(O)=C(C)C([O-])=C(C(=O)[C@H](C)CC)C2=O)c(O)c(C)c1OC C26H33O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21395 InChI InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/p-1/t12-,26+/m1/s1 C26H33O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21395 InChIKey NQGCBDWQKDAGTK-RYZVSIALSA-M Marvin 26.1 7 2026-09-18 +CPD-21396 SMILE CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O C20H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-21396 InChI InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ C20H20O4 0 Marvin 26.1 7 2026-09-18 +CPD-21396 InChIKey DUWPGRAKHMEPCM-IZZDOVSWSA-N Marvin 26.1 7 2026-09-18 +CPD-21397 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C29H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-21397 InChI InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 C29H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-21397 InChIKey FBSKJMQYURKNSU-ZLSOWSIRSA-N Marvin 26.1 7 2026-09-18 +CPD-21398 SMILE [O-]P([O-])(=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-214 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-214 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-214 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21400 SMILE C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-21400 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-21400 InChIKey GFNWRKNVTHDNPV-UXOAXIEHSA-N Marvin 26.1 7 2026-09-18 +CPD-21402 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-21402 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-21402 InChIKey QULUVRDLMBXPHO-GJSHGOAISA-J Marvin 26.1 7 2026-09-18 +CPD-21403 SMILE C\C(CO)=C/COP([O-])([O-])=O C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21403 InChI InChI=1S/C5H11O5P/c1-5(4-6)2-3-10-11(7,8)9/h2,6H,3-4H2,1H3,(H2,7,8,9)/p-2/b5-2+ C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21403 InChIKey BGLDNQQSMLYFSG-GORDUTHDSA-L Marvin 26.1 7 2026-09-18 +CPD-21404 SMILE C\C(CO)=C/CO C5H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-21404 InChI InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h2,6-7H,3-4H2,1H3/b5-2+ C5H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-21404 InChIKey FLXLJBCLEUWWCG-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 +CPD-21405 SMILE O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@@H]2O)C([O-])=O)[C@H](O)[C@H]1O C11H17O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21405 InChI InChI=1S/C11H18O11/c12-2-1-20-11(4(14)3(2)13)22-7-5(15)8(9(17)18)21-10(19)6(7)16/h2-8,10-16,19H,1H2,(H,17,18)/p-1/t2-,3+,4-,5-,6-,7+,8+,10?,11+/m1/s1 C11H17O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21405 InChIKey KHUHHRGROFQXMG-QQLIWMRESA-M Marvin 26.1 7 2026-09-18 +CPD-21406 SMILE CC(=O)N[C@H]1[C@H](O)O[C@H](COC2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@@H]1O C14H26N2O10 1 Marvin 26.1 7 2026-09-18 +CPD-21407 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C22H39N3O15 1 Marvin 26.1 7 2026-09-18 +CPD-21409 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C36H63N5O24 2 Marvin 26.1 7 2026-09-18 +CPD-21410 SMILE COC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1 C7H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-21410 InChI InChI=1S/C7H10O6/c1-12-6(10)4-2-3(8)5(9)7(11)13-4/h2-3,5,7-9,11H,1H3/t3-,5+,7?/m0/s1 C7H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-21410 InChIKey KNJLRCXIQHOXIL-GRQBSOMGSA-N Marvin 26.1 7 2026-09-18 +CPD-21411 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21411 InChI InChI=1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21411 InChIKey LWDSDRAPSKPQDI-NEIWHQIASA-I Marvin 26.1 7 2026-09-18 +CPD-21412 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21412 InChI InChI=1S/C32H48N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,17-18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t17-,18-,23-,24-,25+,29-,32+/m1/s1 C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21412 InChIKey AHXWXHCFFOBYFE-ADSWQPCDSA-I Marvin 26.1 7 2026-09-18 +CPD-21413 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21413 InChI InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t18-,23-,24-,25+,29-,32+/m1/s1 C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21413 InChIKey DSMYBMHDKFUSQW-MOQSZCTQSA-I Marvin 26.1 7 2026-09-18 +CPD-21414 SMILE C[C@@H]1CCC(=O)C(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)=C1CCC([O-])=O C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21414 InChI InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t16-,19-,24-,25-,26+,30-/m1/s1 C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21414 InChIKey YGPXJBGPTHBWOJ-FMCILZLBSA-H Marvin 26.1 7 2026-09-18 +CPD-21415 SMILE CC(CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21415 InChI InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-6/t17?,20-,25-,26-,27+,31-/m1/s1 C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21415 InChIKey AXSVBUFHIJJGAA-UKABSPJOSA-H Marvin 26.1 7 2026-09-18 +CPD-21416 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21416 InChI InChI=1S/C30H48N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h14-16,18,23-25,29,43-44H,4-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/t16?,18-,23-,24-,25+,29-/m1/s1 C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21416 InChIKey OAGAGDFENNYUCN-VGNFRWPCSA-H Marvin 26.1 7 2026-09-18 +CPD-21417 SMILE CC(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21417 InChI InChI=1S/C30H46N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h4,7,14-16,18,23-25,29,43-44H,5-6,8-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/b7-4+/t16?,18-,23-,24-,25+,29-/m1/s1 C30H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21417 InChIKey DCIFHUBNGNDJPP-ZKOLKFIGSA-H Marvin 26.1 7 2026-09-18 +CPD-21418 SMILE CC([C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O21P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21418 InChI InChI=1S/C30H48N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,17-18,23-25,29,39,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-6/t15?,17-,18-,23-,24-,25+,29-/m1/s1 C30H42N7O21P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21418 InChIKey CPEILUREEUDSOR-AUUABZJMSA-H Marvin 26.1 7 2026-09-18 +CPD-21419 SMILE CC(C(=O)CCC([O-])=O)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H40N7O21P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21419 InChI InChI=1S/C30H46N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,18,23-25,29,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-6/t15?,18-,23-,24-,25+,29-/m1/s1 C30H40N7O21P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21419 InChIKey USDDTDFKJMYKJP-JAUFDTQDSA-H Marvin 26.1 7 2026-09-18 +CPD-21420 SMILE CC(C(=O)CCC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21420 InChI InChI=1S/C28H44N7O20P3S/c1-14(15(36)4-5-18(38)39)27(43)59-9-8-30-17(37)6-7-31-25(42)22(41)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-21(54-56(44,45)46)20(40)26(53-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,20-22,26,40-41H,4-11H2,1-3H3,(H,30,37)(H,31,42)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t14?,16-,20-,21-,22+,26-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-21420 InChIKey UWOOJOPCLUWMNB-UPARZHAISA-H Marvin 26.1 7 2026-09-18 +CPD-21421 SMILE CC(CCC([O-])=O)C(=O)CCC([O-])=O C9H12O5 -2 Marvin 26.1 7 2026-09-18 +CPD-21421 InChI InChI=1S/C9H14O5/c1-6(2-4-8(11)12)7(10)3-5-9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2 C9H12O5 -2 Marvin 26.1 7 2026-09-18 +CPD-21421 InChIKey YLFNYESJYNTRNR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21422 SMILE C[C@@H]1CC(=O)CC(C)(C)C1=O C9H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21422 InChI InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1 C9H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21422 InChIKey HVHHZSFNAYSPSA-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +CPD-21423 SMILE C[C@@H]1C[C@@H](O)CC(C)(C)C1=O C9H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-21423 InChI InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C9H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-21423 InChIKey CSPVUHYZUZZRGF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 +CPD-21424 SMILE CC(O)CC(C)(C)O C6H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21424 InChI InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 C6H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-21424 InChIKey SVTBMSDMJJWYQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21425 SMILE CCCCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C18H35O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21425 InChI InChI=1S/C18H37O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h2-17H2,1H3,(H2,20,21,22)/p-2 C18H35O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21425 InChIKey MAMGRWPRCADEJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21426 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OP([O-])([O-])=O C18H33O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21426 InChI InChI=1S/C18H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h9-10H,2-8,11-17H2,1H3,(H2,20,21,22)/p-2/b10-9- C18H33O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21426 InChIKey VHHMNNRGNQWMKU-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +CPD-21427 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-21427 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-21427 InChIKey GTUJJVSZIHQLHA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 +CPD-21428 SMILE CC([NH2+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21428 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10+/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21428 InChIKey WLNNYKMTYVPSDL-VYDKEIKOSA-M Marvin 26.1 7 2026-09-18 +CPD-21429 SMILE [NH3+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-21429 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-21429 InChIKey PQUPEWJRDBYFHU-JGVFFNPUSA-N Marvin 26.1 7 2026-09-18 +CPD-21431 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21431 InChI InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t4-,9?/m0/s1 C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-21431 InChIKey RACKNMPLNJKJHK-HBSVBABPSA-K Marvin 26.1 7 2026-09-18 +CPD-21432 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-21432 InChI InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-21432 InChIKey KQWWDTIPDRWKGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21433 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=NC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-21433 InChI InChI=1S/C11H20N4O7/c12-1-2-14-7(16)3-11(22,10(20)21)4-8(17)15-5-6(13)9(18)19/h6,22H,1-5,12-13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t6-,11?/m0/s1 C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 +CPD-21433 InChIKey GKMWYFDLBOVUPV-OCAOPBLFSA-L Marvin 26.1 7 2026-09-18 +CPD-21435 SMILE CC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21435 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21435 InChIKey WLNNYKMTYVPSDL-IVNRZZHDSA-M Marvin 26.1 7 2026-09-18 +CPD-21436 SMILE [O-]C(=O)CCC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C15H20N4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-21436 InChI InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/t9?,10-,11-/m0/s1 C15H20N4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-21436 InChIKey RLSXUJSGKUUKFH-DVRYWGNFSA-L Marvin 26.1 7 2026-09-18 +CPD-21437 SMILE [NH3+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-21437 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-21437 InChIKey PQUPEWJRDBYFHU-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 +CPD-21438 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21438 InChI InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)23-13-17-30(18-31)26-11-10-24-22(5)27(32)14-15-28(24,6)25(26)12-16-29(23,30)7/h19,21-24,27,31-32H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,27+,28+,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21438 InChIKey NLRBCQBDLKXHQX-OKTBDYBISA-N Marvin 26.1 7 2026-09-18 +CPD-21439 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21439 InChI InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)23-13-17-30(18-31)26-11-10-24-22(5)27(32)14-15-28(24,6)25(26)12-16-29(23,30)7/h18-19,21-24,27,32H,3,8-17H2,1-2,4-7H3/t21-,22+,23-,24+,27+,28+,29-,30-/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21439 InChIKey JWTDVNSFHBUKTK-OKTBDYBISA-N Marvin 26.1 7 2026-09-18 +CPD-21440 SMILE N#C\C=C1/C=Nc2ccccc12 C10H6N2 0 Marvin 26.1 7 2026-09-18 +CPD-21440 InChI InChI=1S/C10H6N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-5,7H/b8-5+ C10H6N2 0 Marvin 26.1 7 2026-09-18 +CPD-21440 InChIKey POAVPLAOCHOOPK-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 +CPD-21441 SMILE OC(C#N)c1c[nH]c2ccccc12 C10H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-21441 InChI InChI=1S/C10H8N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H C10H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-21441 InChIKey VGQUBGXRAQAKRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21443 SMILE C[NH2+]CCCCc1cccnc1 C10H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-21443 InChI InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3/p+1 C10H17N2 1 Marvin 26.1 7 2026-09-18 +CPD-21443 InChIKey UZEWTSSWPCYGLO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21444 SMILE C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 C15H18N3 1 Marvin 26.1 7 2026-09-18 +CPD-21444 InChI InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1 C15H18N3 1 Marvin 26.1 7 2026-09-18 +CPD-21444 InChIKey COWQBMIVVHLMNO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21445 SMILE OCC1CO1 C3H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-21445 InChI InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 C3H6O2 0 Marvin 26.1 7 2026-09-18 +CPD-21445 InChIKey CTKINSOISVBQLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21446 SMILE [O-]P([O-])(=O)OCC1CO1 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21446 InChI InChI=1S/C3H7O5P/c4-9(5,6)8-2-3-1-7-3/h3H,1-2H2,(H2,4,5,6)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +CPD-21446 InChIKey CUQAEAJXRPDBNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21448 SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21448 InChI InChI=1S/C26H44O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,23-25,27,31-33H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20?,23-,24?,25-,26+/m0/s1 C26H43O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21448 InChIKey JGKQAKOVZJHZTF-DLMPBFDCSA-M Marvin 26.1 7 2026-09-18 +CPD-21449 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCC\C=C\CCC([O-])=O)[C@H](O)[C@@H]1O C26H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21449 InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/p-1/b6-4+,16-13+/t17-,18-,19-,20-,21?,24+,25-,26?/m0/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21449 InChIKey RJGJFSVDQPCELW-QVNNGOGKSA-M Marvin 26.1 7 2026-09-18 +CPD-21450 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C([O-])=O)[C@H](O)[C@@H]1O C17H27O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21450 InChI InChI=1S/C17H28O6/c1-10(8-15(19)20)7-14-17(22)16(21)13(9-23-14)6-4-5-11(2)12(3)18/h4-5,8,11-14,16-18,21-22H,6-7,9H2,1-3H3,(H,19,20)/p-1/b5-4+,10-8+/t11-,12+,13+,14+,16-,17+/m1/s1 C17H27O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21450 InChIKey GETUJPIVDXUDFU-DZJUKACGSA-M Marvin 26.1 7 2026-09-18 +CPD-21452 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21452 InChI InChI=1S/C25H42O9/c1-16(18(3)26)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(27)28/h9-10,14,16,18-19,22-26,30-32H,4-8,11-13,15H2,1-3H3,(H,27,28)/p-1/b10-9+,17-14+/t16-,18+,19+,22-,23-,24-,25+/m1/s1 C25H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21452 InChIKey COOQCFXTNQYDDB-BCOZJEEWSA-M Marvin 26.1 7 2026-09-18 +CPD-21453 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C([O-])=O)[C@H](O)[C@@H]1O C17H27O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21453 InChI InChI=1S/C17H28O7/c1-8(5-14(19)20)4-12-16(22)15(21)11(7-23-12)6-13-17(24-13)9(2)10(3)18/h5,9-13,15-18,21-22H,4,6-7H2,1-3H3,(H,19,20)/p-1/b8-5+/t9-,10-,11-,12-,13?,15+,16-,17?/m0/s1 C17H27O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21453 InChIKey IUBMRJVNZLQSHU-YBDOKYOQSA-M Marvin 26.1 7 2026-09-18 +CPD-21454 SMILE C[C@H](O)[C@H](C)\C=C\C=C(\C)[C@@H](O)CC([O-])=O C12H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21454 InChI InChI=1S/C12H20O4/c1-8(10(3)13)5-4-6-9(2)11(14)7-12(15)16/h4-6,8,10-11,13-14H,7H2,1-3H3,(H,15,16)/p-1/b5-4+,9-6-/t8-,10+,11+/m1/s1 C12H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21454 InChIKey PHOAMEKMPAELJD-NEPIEDEQSA-M Marvin 26.1 7 2026-09-18 +CPD-21455 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O C14H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-21455 InChI InChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1 C14H24O5 0 Marvin 26.1 7 2026-09-18 +CPD-21455 InChIKey AKVNYEYIRKXNJP-JZTXUPKOSA-N Marvin 26.1 7 2026-09-18 +CPD-21456 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H](C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21456 InChI InChI=1S/C10H18O3/c1-7(9(3)11)5-4-6-8(2)10(12)13/h4-5,7-9,11H,6H2,1-3H3,(H,12,13)/p-1/b5-4+/t7-,8+,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21456 InChIKey QHHZGNNESYZNSV-HKMLNRKSSA-M Marvin 26.1 7 2026-09-18 +CPD-21457 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O C26H45O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21457 InChI InChI=1S/C26H46O8/c1-17(14-24(31)33-12-10-8-6-5-7-9-11-23(29)30)13-22(28)25(32)26-19(3)16-21(34-26)15-18(2)20(4)27/h14,18-22,25-28,32H,5-13,15-16H2,1-4H3,(H,29,30)/p-1/b17-14+/t18-,19-,20+,21+,22+,25+,26-/m1/s1 C26H45O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21457 InChIKey DIEFVOWNNMGAJK-UXANMXHVSA-M Marvin 26.1 7 2026-09-18 +CPD-21458 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCC([O-])=O C24H41O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21458 InChI InChI=1S/C24H42O8/c1-15(12-22(29)31-10-8-6-5-7-9-21(27)28)11-20(26)23(30)24-17(3)14-19(32-24)13-16(2)18(4)25/h12,16-20,23-26,30H,5-11,13-14H2,1-4H3,(H,27,28)/p-1/b15-12+/t16-,17-,18+,19+,20+,23+,24-/m1/s1 C24H41O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21458 InChIKey LJUOAPYRUMXMBC-MTXFZFMFSA-M Marvin 26.1 7 2026-09-18 +CPD-21459 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCC([O-])=O C22H37O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21459 InChI InChI=1S/C22H38O8/c1-13(10-20(27)29-8-6-5-7-19(25)26)9-18(24)21(28)22-15(3)12-17(30-22)11-14(2)16(4)23/h10,14-18,21-24,28H,5-9,11-12H2,1-4H3,(H,25,26)/p-1/b13-10+/t14-,15-,16+,17+,18+,21+,22-/m1/s1 C22H37O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21459 InChIKey QZECZQJASGLMLW-UJFPPHLZSA-M Marvin 26.1 7 2026-09-18 +CPD-21460 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O C26H45O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21460 InChI InChI=1S/C26H46O8/c1-18(17-24(31)34-15-10-8-6-5-7-9-14-23(29)30)16-22(28)26(33)25(32)20(3)13-11-12-19(2)21(4)27/h11-12,17,19-22,25-28,32-33H,5-10,13-16H2,1-4H3,(H,29,30)/p-1/b12-11+,18-17+/t19-,20-,21+,22+,25-,26+/m1/s1 C26H45O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21460 InChIKey RXLFHQPFIIARMI-PNNWCEITSA-M Marvin 26.1 7 2026-09-18 +CPD-21461 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCC([O-])=O C24H41O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21461 InChI InChI=1S/C24H42O8/c1-16(15-22(29)32-13-8-6-5-7-12-21(27)28)14-20(26)24(31)23(30)18(3)11-9-10-17(2)19(4)25/h9-10,15,17-20,23-26,30-31H,5-8,11-14H2,1-4H3,(H,27,28)/p-1/b10-9+,16-15+/t17-,18-,19+,20+,23-,24+/m1/s1 C24H41O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21461 InChIKey CXUZALJPVJUKFQ-DUPCXBLISA-M Marvin 26.1 7 2026-09-18 +CPD-21462 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)C1=O C26H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21462 InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,25-27,32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21?,25-,26?/m0/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21462 InChIKey KYBYRSYYFWFXDN-VKILIQGLSA-M Marvin 26.1 7 2026-09-18 +CPD-21463 SMILE C[C@H](O)[C@H](C)C1OC1CC1=C(O)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC1 C26H39O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21463 InChI InChI=1S/C26H40O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-18,20-21,26-27,31H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,20-,21?,26?/m0/s1 C26H39O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21463 InChIKey SMGOYHNDUBAFDK-DHBREQTESA-M Marvin 26.1 7 2026-09-18 +CPD-21464 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21464 InChI InChI=1S/C26H44O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,24-25,27,31-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,24+,25+,26-/m1/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21464 InChIKey ZJGSWHYGXRIRCO-RYAMLJPJSA-M Marvin 26.1 7 2026-09-18 +CPD-21465 SMILE C[C@H](O)[C@H](C)\C=C\CC1=C(O)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC1 C26H39O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21465 InChI InChI=1S/C26H40O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-20,22,27,31H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,22+/m1/s1 C26H39O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21465 InChIKey KZGMULHHALAKTE-XRBWLTAYSA-M Marvin 26.1 7 2026-09-18 +CPD-21466 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)C1=O C26H41O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21466 InChI InChI=1S/C26H42O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,26-27,32H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,22+,26+/m1/s1 C26H41O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21466 InChIKey TWMBWHWFDNILHM-NDUXWHGBSA-M Marvin 26.1 7 2026-09-18 +CPD-21467 SMILE CC(C)CC(O)C([O-])=NC\C=C\C=C/C=C/C(/C)=C/C=C\C=C(\C)C(O)C\C([O-])=N\C(\C)=C/C=C/C=C/C(C)C([O-])=O C34H45N2O6 -3 Marvin 26.1 7 2026-09-18 +CPD-21467 InChI InChI=1S/C34H48N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-21,25,28,30-31,37-38H,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/p-3/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,26-18+,27-19-,29-21- C34H45N2O6 -3 Marvin 26.1 7 2026-09-18 +CPD-21467 InChIKey KDQMRYTZELJKOB-MAHROAIDSA-K Marvin 26.1 7 2026-09-18 +CPD-21468 SMILE C[C@H](O)[C@H](C)[C@H](O)C1CC2=C(O1)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC2 C26H39O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21468 InChI InChI=1S/C26H40O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)26-19(15-34-20)14-21(35-26)24(31)17(2)18(3)27/h13,17-18,20-21,24,27,31H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,20-,21?,24-/m0/s1 C26H39O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21468 InChIKey AXNBQBSIDMNOKL-NHYUXXIVSA-M Marvin 26.1 7 2026-09-18 +CPD-21469 SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(=O)[C@@H]1O C26H41O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21469 InChI InChI=1S/C26H42O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,24-25,27,32-33H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20?,24?,25-,26+/m0/s1 C26H41O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21469 InChIKey NETKPOCGEWTYQU-NLTVMMARSA-M Marvin 26.1 7 2026-09-18 +CPD-21470 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(=O)[C@@H]1O C26H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21470 InChI InChI=1S/C26H42O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,25,27,32-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,25+,26-/m1/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21470 InChIKey GORQBTCDLGULNV-YOESYUKXSA-M Marvin 26.1 7 2026-09-18 +CPD-21471 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H44NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-21471 InChI InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C25H44NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-21471 InChIKey ZNEZZONMADKYTB-VRCUBXEUSA-M Marvin 26.1 7 2026-09-18 +CPD-21472 SMILE C[C@H]1N=C([O-])C[C@@]2(CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)S(=O)SC(=O)[C@]2(C)O C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-18 +CPD-21472 InChI InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1 C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-18 +CPD-21472 InChIKey ZHTRILQJTPJGNK-FYBAATNNSA-M Marvin 26.1 7 2026-09-18 +CPD-21473 SMILE CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1[O-] C35H60NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-21473 InChI InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/p-1/b14-10+,28-16-/t25-,26+,27+,30+,31-,32+,33+/m1/s1 C35H60NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-21473 InChIKey VQWNGCSUNKJFLW-CLEPEUEQSA-M Marvin 26.1 7 2026-09-18 +CPD-21474 SMILE CC1C\C=C\C=C/C=C\CCCC(OP([O-])([O-])=O)\C(C)=C\C=C\CC(CC\C(C)=C\C=C)OC(=O)CC1=C C31H43O6P -2 Marvin 26.1 7 2026-09-18 +CPD-21474 InChI InChI=1S/C31H45O6P/c1-6-17-25(2)22-23-29-20-16-15-19-27(4)30(37-38(33,34)35)21-14-12-10-8-7-9-11-13-18-26(3)28(5)24-31(32)36-29/h6-11,13,15-17,19,26,29-30H,1,5,12,14,18,20-24H2,2-4H3,(H2,33,34,35)/p-2/b9-7-,10-8-,13-11+,16-15+,25-17+,27-19+ C31H43O6P -2 Marvin 26.1 7 2026-09-18 +CPD-21474 InChIKey ZUWUQYGHRURWCL-XUIVTPDHSA-L Marvin 26.1 7 2026-09-18 +CPD-21475 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O17 0 Marvin 26.1 7 2026-09-18 +CPD-21475 InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C47H68O17 0 Marvin 26.1 7 2026-09-18 +CPD-21475 InChIKey MJQUEDHRCUIRLF-TVIXENOKSA-N Marvin 26.1 7 2026-09-18 +CPD-21476 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C45H66O16 0 Marvin 26.1 7 2026-09-18 +CPD-21476 InChI InChI=1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15+,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1 C45H66O16 0 Marvin 26.1 7 2026-09-18 +CPD-21476 InChIKey LIPGUSBNMQRYNL-IZBIBDMISA-N Marvin 26.1 7 2026-09-18 +CPD-21477 SMILE CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)C(\C)=C\C=C\C(\C)=C\c1coc(C)n1 C35H47NO9 0 Marvin 26.1 7 2026-09-18 +CPD-21477 InChI InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1 C35H47NO9 0 Marvin 26.1 7 2026-09-18 +CPD-21477 InChIKey OWPCHSCAPHNHAV-QIPOKPRISA-N Marvin 26.1 7 2026-09-18 +CPD-21478 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 +CPD-21478 InChI InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b9-8+,12-10+,18-14+/t24-,25-,26-,27+,28-,30+,31+,32-,33-,35+,39-/m1/s1 C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 +CPD-21478 InChIKey YWUNVHXKGMPHDM-AMTQNMNTSA-M Marvin 26.1 7 2026-09-18 +CPD-21479 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCC(=O)OC)C1(C)C C28H46NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-21479 InChI InChI=1S/C28H47NO11/c1-15-13-28(36-8,40-17(3)16(15)2)23(32)25(33)29-26-22-21(37-14-38-26)24(35-7)27(4,5)19(39-22)12-18(30)10-9-11-20(31)34-6/h16-19,21-24,26,30,32H,1,9-14H2,2-8H3,(H,29,33)/p-1/t16-,17-,18-,19-,21+,22-,23-,24-,26+,28-/m1/s1 C28H46NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-21479 InChIKey HNGPDWRIFRLACY-HRALQUFGSA-M Marvin 26.1 7 2026-09-18 +CPD-21480 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CO)C1(C)C C24H40NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21480 InChI InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/p-1/t13-,14-,15+,16-,17+,18-,19-,20-,22+,24-/m1/s1 C24H40NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21480 InChIKey IJASURGZDJYQGF-JBHOHIEMSA-M Marvin 26.1 7 2026-09-18 +CPD-21481 SMILE OCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21481 InChI InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21481 InChIKey ODFOOQGQRDVSPW-PEBGCTIMSA-K Marvin 26.1 7 2026-09-18 +CPD-21482 SMILE CC(O)CP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21482 InChI InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21482 InChIKey VQDRQBLAARRQFV-JANFQQFMSA-K Marvin 26.1 7 2026-09-18 +CPD-21483 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-21483 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-21483 InChIKey XHMJOUIAFHJHBW-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 +CPD-21484 SMILE [NH3+][C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-21484 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-21484 InChIKey XHMJOUIAFHJHBW-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 +CPD-21485 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H25N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-21485 InChI InChI=1S/C18H29N3O16P2/c1-7-4-21(18(28)20-16(7)27)12-3-9(24)11(34-12)6-33-38(29,30)37-39(31,32)36-17-13(19-8(2)23)15(26)14(25)10(5-22)35-17/h4,9-15,17,22,24-26H,3,5-6H2,1-2H3,(H,19,23)(H,29,30)(H,31,32)(H,20,27,28)/p-4/t9-,10+,11+,12+,13+,14-,15+,17+/m0/s1 C18H25N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-21485 InChIKey VVMPTOJVQUSSOO-YKMCZTFUSA-J Marvin 26.1 7 2026-09-18 +CPD-21486 SMILE [O-]C(ON=C1CCCCC1)=NCCCCCCN=C([O-])ON=C1CCCCC1 C20H32N4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-21486 InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)/p-2 C20H32N4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-21486 InChIKey RXSVYGIGWRDVQC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21487 SMILE CCC(=O)OCC(COC(=O)CC)OC(=O)CC C12H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-21487 InChI InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 C12H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-21487 InChIKey YZWRNSARCRTXDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21488 SMILE CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O C22H35NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21488 InChI InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3 C22H35NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21488 InChIKey LVZSQWIWCANHPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21490 SMILE CC(C)\C=C\C([O-])=O C6H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21490 InChI InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/p-1/b4-3+ C6H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21490 InChIKey QAOXMQCWUWZZNC-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +CPD-21492 SMILE O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-21492 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-21492 InChIKey XGILAAMKEQUXLS-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +CPD-21496 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21496 InChI InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-5/t20-,21-,24-,25-,26+,30-/m1/s1 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21496 InChIKey MPWARWLZAPSVRG-MCIGHZANSA-I Marvin 26.1 7 2026-09-18 +CPD-21497 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1c[nH]c2ccccc12 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21497 InChI InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-5/b8-7+/t21-,25-,26-,27+,31-/m1/s1 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21497 InChIKey LQFMEOXXQRDBPP-BTOWARJYSA-I Marvin 26.1 7 2026-09-18 +CPD-21498 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21498 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21498 InChIKey GIITZIBVBMYMGJ-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 +CPD-215 SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-215 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-215 InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-21500 SMILE [O-]C(=O)CCC1=C[N]C2=CC=CC=C12 C11H9NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-21500 InChI InChI=1S/C11H10NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,13,14)/p-1 C11H9NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-21500 InChIKey AZDKJLXWZXJHQV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21501 SMILE [O-]C=[NH+]c1ccccc1C(=O)CCC([O-])=O C11H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21501 InChI InChI=1S/C11H11NO4/c13-7-12-9-4-2-1-3-8(9)10(14)5-6-11(15)16/h1-4,7H,5-6H2,(H,12,13)(H,15,16)/p-1 C11H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21501 InChIKey WREZIFMYXDIZJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21502 SMILE OC1(COC(=O)C1)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21502 InChI InChI=1S/C5H6O5/c6-3-1-5(9,2-10-3)4(7)8/h9H,1-2H2,(H,7,8)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21502 InChIKey VCYINFNRMDFDMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21503 SMILE OC(CC([O-])=O)(C([O-])=O)C([O-])=O C5H3O7 -3 Marvin 26.1 7 2026-09-18 +CPD-21503 InChI InChI=1S/C5H6O7/c6-2(7)1-5(12,3(8)9)4(10)11/h12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C5H3O7 -3 Marvin 26.1 7 2026-09-18 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SMILE COc1ccc2[C@H](O)[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO6 1 Marvin 26.1 7 2026-09-18 +CPD-21505 InChI InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1 C21H24NO6 1 Marvin 26.1 7 2026-09-18 +CPD-21505 InChIKey NEHFHOHLVOGDCL-HVHHGIHYSA-O Marvin 26.1 7 2026-09-18 +CPD-21506 SMILE COc1ccc2C[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO5 1 Marvin 26.1 7 2026-09-18 +CPD-21506 InChI InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 +CPD-21506 InChIKey FJOUYKHTSXWRMH-UEDXYCIISA-O Marvin 26.1 7 2026-09-18 +CPD-21507 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(O)c12 C21H22NO7 1 Marvin 26.1 7 2026-09-18 +CPD-21507 InChI InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C21H22NO7 1 Marvin 26.1 7 2026-09-18 +CPD-21507 InChIKey LMGZCSKYOKDBES-AEFFLSMTSA-O Marvin 26.1 7 2026-09-18 +CPD-21508 SMILE COc1cc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21508 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21508 InChIKey WQTCGADWPORGNB-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +CPD-21509 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(OC)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21509 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-18(23-2)16(21)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21509 InChIKey IZAGEUPZVNIFBT-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 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C19H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21512 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +CPD-21514 SMILE C[NH2+]CCc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-21514 InChI InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-21514 InChIKey NCIKQJBVUNUXLW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21515 SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21515 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21515 InChIKey ABXZOXDTHTTZJW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +CPD-21516 SMILE COc1cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)ccc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21516 InChI InChI=1S/C17H19NO4/c1-22-17-7-10(2-3-14(17)19)6-13-12-9-16(21)15(20)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21516 InChIKey GOIJDLAWUUTOIP-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 +CPD-21517 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21517 InChI InChI=1S/C17H19NO4/c1-22-17-3-2-10(7-16(17)21)6-13-12-9-15(20)14(19)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21517 InChIKey MGQLHNKARZOXFH-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 +CPD-21518 SMILE C[NH+]1CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21518 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21518 InChIKey VHRSWCTVFBWHKE-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 +CPD-21519 SMILE CN=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CC(C)C)[C@H](CSc1cccs1)C([O-])=NO C23H28N3O4S2 -3 Marvin 26.1 7 2026-09-18 +CPD-21519 InChI 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C161H278N2O88P4 -12 Marvin 26.1 7 2026-09-18 +CPD-21538 InChIKey XKOAJWOQMQEUBJ-HOSTZJNVSA-B Marvin 26.1 7 2026-09-18 +CPD-21539 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21539 InChI InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21539 InChIKey MMFKFJORZBJVNF-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 +CPD-21540 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-21540 InChI InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-21540 InChIKey DBRXOUCRJQVYJQ-CKNDUULBSA-N Marvin 26.1 7 2026-09-18 +CPD-21541 SMILE CC1(C)CCC=C([C@H]2CCC(=CC2)C([O-])=O)C1=O C15H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21541 InChI InChI=1S/C15H20O3/c1-15(2)9-3-4-12(13(15)16)10-5-7-11(8-6-10)14(17)18/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,17,18)/p-1/t10-/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21541 InChIKey BJGOJWHZMWETSG-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +CPD-21542 SMILE O=C[CH-]C=O C3H3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21542 InChI InChI=1S/C3H3O2/c4-2-1-3-5/h1-3H/q-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21542 InChIKey QWKKIZCNXSQQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21543 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-18 +CPD-21543 InChI InChI=1S/C18H33O19P/c19-1-2-3(20)4(21)14(31)18(34-2)35-16-12(29)8(25)9(26)13(30)17(16)37-38(32,33)36-15-10(27)6(23)5(22)7(24)11(15)28/h2-31H,1H2,(H,32,33)/p-1/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13+,14+,15-,16+,17-,18-/m1/s1 C18H32O19P -1 Marvin 26.1 7 2026-09-18 +CPD-21543 InChIKey RQXSBVMUGIVOOA-SROYCTHLSA-M Marvin 26.1 7 2026-09-18 +CPD-21544 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-18 +CPD-21544 InChI InChI=1S/C24H43O24P/c25-1-3-5(27)7(29)18(40)23(43-3)46-22-13(35)6(28)4(2-26)44-24(22)45-20-16(38)11(33)12(34)17(39)21(20)48-49(41,42)47-19-14(36)9(31)8(30)10(32)15(19)37/h3-40H,1-2H2,(H,41,42)/p-1/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20+,21-,22+,23-,24-/m1/s1 C24H42O24P -1 Marvin 26.1 7 2026-09-18 +CPD-21544 InChIKey PMUCECFZOHGHSS-PHIWOPILSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21547 InChIKey DSOCELULQRKOMA-OQTQPSEISA-O Marvin 26.1 7 2026-09-18 +CPD-21548 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C23H28N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-21548 InChI InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1 C23H28N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-21548 InChIKey ZNCUMLJVNWXVLT-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 +CPD-21549 SMILE CCC1=C[NH+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)C1=C(CC2)c2ccccc2N1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21549 InChI InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,19,24H,4,9-12,14H2,1-3H3/p+1/t19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21549 InChIKey OTBAOEPNAGWHCY-CVDCTZTESA-O Marvin 26.1 7 2026-09-18 +CPD-21550 SMILE CCC1C=[N+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21550 InChI InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21550 InChIKey QXQMGTOURBIIKD-RUMUXARQSA-N Marvin 26.1 7 2026-09-18 +CPD-21551 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N+](CCc3c1[nH]c1ccccc31)=C\C2=C\C C23H27N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21551 InChI InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21551 InChIKey YCGQEMDBJBQBSW-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 +CPD-21552 SMILE COC(=O)C1=CO[C@@H](C)C2=CN3CCC4=C(Nc5ccccc45)[C@@H]3C[C@H]12 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21552 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21552 InChIKey BXTHVTLKWJZGAA-ODYMNIRHSA-N Marvin 26.1 7 2026-09-18 +CPD-21553 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21553 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21553 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-18 +CPD-21554 SMILE O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21554 InChI InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21554 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-O Marvin 26.1 7 2026-09-18 +CPD-21555 SMILE COC(=O)[C@@H](CO)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C\C C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21555 InChI InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21555 InChIKey RGXKJLTVROJBKZ-LZNZQLKFSA-N Marvin 26.1 7 2026-09-18 +CPD-21556 SMILE COC(=O)[C@@H](CO)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C/C C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21556 InChI InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+/t16-,17-,19-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21556 InChIKey RGXKJLTVROJBKZ-GUDANERBSA-N Marvin 26.1 7 2026-09-18 +CPD-21558 SMILE COC(=O)[C@@]1(C=O)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21558 InChI InChI=1S/C21H24N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,13,17,22H,8-12H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21558 InChIKey CDAXKECXRUNDCS-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 +CPD-21559 SMILE COC(=O)[C@@]1(C=O)[C@H]2CC=[N+](C\C2=C\C)CCc2c1[nH]c1ccccc21 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21559 InChI InChI=1S/C21H23N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,11,13,17,22H,8-10,12H2,1-2H3/q+1/b14-3-/t17-,21-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21559 InChIKey QWXYZCJEXYQNEI-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 +CPD-21561 SMILE COC(=O)[C@@]1(C=O)[C@H]2C[C@@H]3[NH+](CC[C@]33C1=Nc1ccccc31)C\C2=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21561 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,12,15,17H,8-11H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21561 InChIKey OBUYIUIFFBCOOV-OQTQPSEISA-O Marvin 26.1 7 2026-09-18 +CPD-21562 SMILE COC(=O)[C@@]1(C(O)O)[C@H]2C[C@@H]3[NH+](CC[C@]33C1=Nc1ccccc31)C\C2=C\C C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21562 InChI InChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-20-13-6-4-5-7-15(13)22-17(20)21(18(24)25,19(26)27-2)14(12)10-16(20)23/h3-7,14,16,18,24-25H,8-11H2,1-2H3/p+1/b12-3-/t14-,16-,20+,21-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 +CPD-21562 InChIKey TZLHPXHOPLCTTE-KSPARTEWSA-O Marvin 26.1 7 2026-09-18 +CPD-21565 SMILE CC[C@@H]1[C@H]2[NH+]3CC[C@@]22C(Nc4ccccc24)=C(C1CC3)C(=O)OC C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21565 InChI InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/p+1/t12-,13?,18+,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21565 InChIKey RLAKWLFUMAABBE-BMWAJPDPSA-O Marvin 26.1 7 2026-09-18 +CPD-21566 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12 C20H27N2O 1 Marvin 26.1 7 2026-09-18 +CPD-21566 InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-18 +CPD-21566 InChIKey HSIBGVUMFOSJPD-NXWOVTFFSA-O Marvin 26.1 7 2026-09-18 +CPD-21567 SMILE COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21567 InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21567 InChIKey BLGXFZZNTVWLAY-SCYLSFHTSA-O Marvin 26.1 7 2026-09-18 +CPD-21568 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21568 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-21568 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-18 +CPD-21569 SMILE CC[C@H]1[C@H]2C[C@H]3[C@@H]4[NH+](C)c5ccccc5C44C[C@@H](C2[C@H]4O)[N+]3(C)[C@@H]1O C21H30N2O2 2 Marvin 26.1 7 2026-09-18 +CPD-21569 InChI InChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/p+1/t11-,12+,15-,16-,17?,18-,19+,20+,21?,23?/m0/s1 C21H30N2O2 2 Marvin 26.1 7 2026-09-18 +CPD-21569 InChIKey NCFABVDNFAPWSM-MCFROGRCSA-O Marvin 26.1 7 2026-09-18 +CPD-21570 SMILE CC[C@@]12CC(C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21570 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3/p+1/t14?,17?,19-,20-,21-/m0/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21570 InChIKey KLPWBLUBMBDQRI-VHHRJSTASA-O Marvin 26.1 7 2026-09-18 +CPD-21571 SMILE CC[C@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5C44C[C@@H](C2[C@H]4O)[N+]3(C)[C@@H]1O C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21571 InChI InChI=1S/C20H27N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21-17)9-15(16(11)18(20)23)22(14,2)19(10)24/h4-7,10-11,14-19,21,23-24H,3,8-9H2,1-2H3/q+1/t10-,11+,14-,15-,16?,17-,18+,19+,20?,22?/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21571 InChIKey JZAZLBSWQUUXFV-VHXHRMHRSA-N Marvin 26.1 7 2026-09-18 +CPD-21572 SMILE C\C=C1\[C@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21572 InChI InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,19-,20+,21?/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21572 InChIKey BERYBAUEDCRDKM-XRBNASABSA-N Marvin 26.1 7 2026-09-18 +CPD-21573 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21573 InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-17,19-20,25H,3,8-9H2,1-2H3/t11-,12+,15-,16-,17?,19+,20+,21?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-21573 InChIKey HQZUCSQUBHQEDH-BNQGZTJBSA-N Marvin 26.1 7 2026-09-18 +CPD-21574 SMILE CCC[N@@+]12[C@H]3CC45[C@H](O)C3[C@H](C[C@H]1[C@@H]4[NH+](C)c1ccccc51)[C@H](CC)[C@H]2O C23H34N2O2 2 Marvin 26.1 7 2026-09-18 +CPD-21574 InChI InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/p+1/t13-,14+,17-,18-,19?,20-,21+,22+,23?,25-/m0/s1 C23H34N2O2 2 Marvin 26.1 7 2026-09-18 +CPD-21574 InChIKey UAUHEPXILIZYCU-MIWLUFHASA-O Marvin 26.1 7 2026-09-18 +CPD-21576 SMILE CCC1=C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@](C2)([C+]1C=C2C(=CC1=[O+]C)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C(=O)OC C46H57N4O8 3 Marvin 26.1 7 2026-09-18 +CPD-21576 InChI InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/q+2/p+1/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C46H57N4O8 3 Marvin 26.1 7 2026-09-18 +CPD-21576 InChIKey PVLUNCFMFFOPIJ-DOVUUNBWSA-O Marvin 26.1 7 2026-09-18 +CPD-21577 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 +CPD-21577 InChI InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/p-2/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 +CPD-21577 InChIKey OZCSADRHPOQOPI-AEZKMRPASA-L Marvin 26.1 7 2026-09-18 +CPD-21578 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 +CPD-21578 InChI InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 +CPD-21578 InChIKey NIGHGCIRXQBJIN-VUCKQUTDSA-L Marvin 26.1 7 2026-09-18 +CPD-21579 SMILE OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-21579 InChI InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/p-1/t7-,9+,11+,12-,13+,14-/m0/s1 C16H20NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-21579 InChIKey DZGUVNHTZMXFAA-SKLLSKDGSA-M Marvin 26.1 7 2026-09-18 +CPD-21580 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28N2O16 -2 Marvin 26.1 7 2026-09-18 +CPD-21580 InChI InChI=1S/C26H30N2O16/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41)/p-2/t12-,13-,16+,19+,20-,21+,22-/m0/s1 C26H28N2O16 -2 Marvin 26.1 7 2026-09-18 +CPD-21580 InChIKey RBHVQKAOTZBBEL-ASOINDLVSA-L Marvin 26.1 7 2026-09-18 +CPD-21581 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 +CPD-21581 InChI InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 +CPD-21581 InChIKey LXGNQOHOKDJICJ-DXZSBXLRSA-L Marvin 26.1 7 2026-09-18 +CPD-21582 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-21582 InChI InChI=1S/C42H49N3O26/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65)/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H46N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-21582 InChIKey KOWIASWMTAELML-VUCKQUTDSA-K Marvin 26.1 7 2026-09-18 +CPD-21583 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36N3O21 -3 Marvin 26.1 7 2026-09-18 +CPD-21583 InChI InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-3/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H36N3O21 -3 Marvin 26.1 7 2026-09-18 +CPD-21583 InChIKey BVNRZRVHEIZRPP-AEZKMRPASA-K Marvin 26.1 7 2026-09-18 +CPD-21585 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H38FeN2O21 1 Marvin 26.1 7 2026-09-18 +CPD-21585 InChI InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-2/t13-,14+,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1 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InChI=1S/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H46FeN3O26 0 Marvin 26.1 7 2026-09-18 +CPD-21607 InChIKey TVPDLHGLFXAKQV-GYQOYKAHSA-K Marvin 26.1 7 2026-09-18 +CPD-21608 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20FeNO11 2 Marvin 26.1 7 2026-09-18 +CPD-21608 InChI InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-1/t7-,9+,11+,12-,13+,14-;/m0./s1 C16H20FeNO11 2 Marvin 26.1 7 2026-09-18 +CPD-21608 InChIKey XQDCQPPMOATTGF-CSCLAODDSA-M Marvin 26.1 7 2026-09-18 +CPD-21609 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28FeN2O16 1 Marvin 26.1 7 2026-09-18 +CPD-21609 InChI InChI=1S/C26H30N2O16.Fe/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22;/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41);/q;+3/p-2/t12-,13-,16+,19+,20-,21+,22-;/m0./s1 C26H28FeN2O16 1 Marvin 26.1 7 2026-09-18 +CPD-21609 InChIKey TZDNYZWVPMIXNW-GKECYKDFSA-L Marvin 26.1 7 2026-09-18 +CPD-21610 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 +CPD-21610 InChI InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 +CPD-21610 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-18 +CPD-21611 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 +CPD-21611 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 +CPD-21611 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-18 +CPD-21612 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 +CPD-21612 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12+;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 +CPD-21612 InChIKey BAYYDYBPOKJHII-ZVWHLABXSA-L Marvin 26.1 7 2026-09-18 +CPD-21613 SMILE COc1cc2C=CC(=O)Oc2c(O)c1O C10H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-21613 InChI InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 C10H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-21613 InChIKey HAVWRBANWNTOJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21614 SMILE COc1c(O)c(O)c2OC(=O)C=Cc2c1O C10H8O6 0 Marvin 26.1 7 2026-09-18 +CPD-21614 InChI InChI=1S/C10H8O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,12-14H,1H3 C10H8O6 0 Marvin 26.1 7 2026-09-18 +CPD-21614 InChIKey WMAQKVUYHVUULI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21615 SMILE COC1=C([O-])C(=O)C2=C(C=CC(=O)O2)C1=O C10H5O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21615 InChI InChI=1S/C10H6O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,14H,1H3/p-1 C10H5O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21615 InChIKey BPTIBZRRAXNWLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21617 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21617 InChI InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD-21617 InChIKey BSLSKFONEPFAKO-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD-21618 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD-21618 InChI InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD-21618 InChIKey IBTJOXBAHPGOJB-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +CPD-21619 SMILE [NH3+][C@@H](CCC([O-])=NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-21619 InChI InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-4/t6-,7+,10+,11+,12+/m0/s1 C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-21619 InChIKey LXCLWZMVNJKMKJ-MXMUJRTHSA-J Marvin 26.1 7 2026-09-18 +CPD-21620 SMILE COc1ccc(cc1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC=C(C)C)c2O1 C33H40O15 0 Marvin 26.1 7 2026-09-18 +CPD-21620 InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C33H40O15 0 Marvin 26.1 7 2026-09-18 +CPD-21620 InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N Marvin 26.1 7 2026-09-18 +CPD-21621 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C20H17O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21621 InChI InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21621 InChIKey PZZRDJXEMZMZFD-BWYUNELBSA-M Marvin 26.1 7 2026-09-18 +CPD-21622 SMILE COC1=CC2=C(C(O)C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(O2)c1ccc(O)cc1 C22H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-21622 InChI InChI=1S/C22H24O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,17-24,26-29H,8H2,1H3/t15-,17?,18-,19?,20+,21-,22+/m1/s1 C22H24O10 0 Marvin 26.1 7 2026-09-18 +CPD-21622 InChIKey DYWRANWLKFWDDO-ZSTGZQTKSA-N Marvin 26.1 7 2026-09-18 +CPD-21623 SMILE OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3ccc(O)cc3O2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O9 0 Marvin 26.1 7 2026-09-18 +CPD-21623 InChI InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 C21H22O9 0 Marvin 26.1 7 2026-09-18 +CPD-21623 InChIKey DEMKZLAVQYISIA-ZRWXNEIDSA-N Marvin 26.1 7 2026-09-18 +CPD-21624 SMILE OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=COc3cc([O-])cc(O)c3C2=O)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21624 InChI InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 +CPD-21624 InChIKey ISQRJFLLIDGZEP-CMWLGVBASA-M Marvin 26.1 7 2026-09-18 +CPD-21625 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-21625 InChI InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-21625 InChIKey OZBAVEKZGSOMOJ-MIUGBVLSSA-N Marvin 26.1 7 2026-09-18 +CPD-21626 SMILE COc1c([O-])c2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H21O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21626 InChI InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/p-1/t14-,17-,19+,20-,22-/m1/s1 C22H21O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21626 InChIKey CNOURESJATUGPN-UDEBZQQRSA-M Marvin 26.1 7 2026-09-18 +CPD-21627 SMILE OC[C@H]1O[C@@H](Oc2cc(Cl)c3OC(CCc4ccccc4)=CC(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O C23H23ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-21627 InChI InChI=1S/C23H23ClO8/c24-16-9-14(31-23-21(29)20(28)19(27)18(11-25)32-23)8-15-17(26)10-13(30-22(15)16)7-6-12-4-2-1-3-5-12/h1-5,8-10,18-21,23,25,27-29H,6-7,11H2/t18-,19-,20+,21-,23-/m1/s1 C23H23ClO8 0 Marvin 26.1 7 2026-09-18 +CPD-21627 InChIKey KHJGBDPZUWVAPY-ZFVIQDPVSA-N Marvin 26.1 7 2026-09-18 +CPD-21628 SMILE CCOC(=O)C[C@@H](C)O C6H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-21628 InChI InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C6H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-21628 InChIKey OMSUIQOIVADKIM-RXMQYKEDSA-N Marvin 26.1 7 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InChI=1S/C30H32O19/c1-9-20(37)23(40)25(42)29(45-9)46-11-5-14(33)19-15(6-11)47-27(10-2-3-12(31)13(32)4-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)8-44-18(36)7-17(34)35/h2-6,9,16,20-21,23-26,29-33,37-38,40-43H,7-8H2,1H3,(H,34,35)/p-1/t9-,16+,20-,21+,23+,24-,25+,26+,29-,30-/m0/s1 C30H31O19 -1 Marvin 26.1 7 2026-09-18 +CPD-21630 InChIKey BVUAPFPPYOQLKK-DAXBOROLSA-M Marvin 26.1 7 2026-09-18 +CPD-21633 SMILE O[C@H]1[C@@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H]1O C24H20O15 -2 Marvin 26.1 7 2026-09-18 +CPD-21633 InChI InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18+,20+,21-,24+/m1/s1 C24H20O15 -2 Marvin 26.1 7 2026-09-18 +CPD-21633 InChIKey NBQPHANHNTWDML-YYYZAYPPSA-L Marvin 26.1 7 2026-09-18 +CPD-21634 SMILE 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InChI=1S/C24H22O13/c25-10-3-1-9(2-4-10)14-6-13(28)18-11(26)5-12(27)19(23(18)36-14)24-22(34)21(33)20(32)15(37-24)8-35-17(31)7-16(29)30/h1-6,15,20-22,24-27,32-34H,7-8H2,(H,29,30)/p-3/t15-,20-,21+,22-,24+/m1/s1 C24H19O13 -3 Marvin 26.1 7 2026-09-18 +CPD-21635 InChIKey UPZWLCRQDFPDHJ-OIQDKXCASA-K Marvin 26.1 7 2026-09-18 +CPD-21636 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C30H33O17 -1 Marvin 26.1 7 2026-09-18 +CPD-21636 InChI InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/p-1/t11-,17-,19+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1 C30H33O17 -1 Marvin 26.1 7 2026-09-18 +CPD-21636 InChIKey YCOQCRMFNLZUCL-PGGWDMDASA-M Marvin 26.1 7 2026-09-18 +CPD-21637 SMILE 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COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 +CPD-21639 InChI InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t18-,22-,23+,24-,25-/m1/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 +CPD-21639 InChIKey OWMHCYFEIJPHFB-GOZZSVHWSA-M Marvin 26.1 7 2026-09-18 +CPD-21640 SMILE COc1c(O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)cc2OC=C(C(=O)c2c1[O-])c1ccc(O)cc1 C25H22O14 -2 Marvin 26.1 7 2026-09-18 +CPD-21640 InChI InChI=1S/C25H24O14/c1-35-24-14(38-25-23(34)22(33)20(31)15(39-25)9-37-17(29)7-16(27)28)6-13-18(21(24)32)19(30)12(8-36-13)10-2-4-11(26)5-3-10/h2-6,8,15,20,22-23,25-26,31-34H,7,9H2,1H3,(H,27,28)/p-2/t15-,20-,22+,23-,25-/m1/s1 C25H22O14 -2 Marvin 26.1 7 2026-09-18 +CPD-21640 InChIKey ZBHGBXSLAYEIOE-MSPSJXGJSA-L Marvin 26.1 7 2026-09-18 +CPD-21641 SMILE 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COc1cc2OC(=CC(=O)c2c([O-])c1[C@@H]1O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C25H22O13 -2 Marvin 26.1 7 2026-09-18 +CPD-21643 InChI InChI=1S/C25H24O13/c1-35-14-7-15-19(12(27)6-13(37-15)10-2-4-11(26)5-3-10)22(32)20(14)25-24(34)23(33)21(31)16(38-25)9-36-18(30)8-17(28)29/h2-7,16,21,23-26,31-34H,8-9H2,1H3,(H,28,29)/p-2/t16-,21-,23+,24-,25+/m1/s1 C25H22O13 -2 Marvin 26.1 7 2026-09-18 +CPD-21643 InChIKey MJASOLRLCKPREE-QAAFULBCSA-L Marvin 26.1 7 2026-09-18 +CPD-21644 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](OC(=O)CC([O-])=O)[C@H]1O C23H18O14 -2 Marvin 26.1 7 2026-09-18 +CPD-21644 InChI InChI=1S/C23H20O14/c24-9-4-12(27)17-14(5-9)35-20(8-1-2-10(25)11(26)3-8)21(19(17)33)37-23-22(18(32)13(28)7-34-23)36-16(31)6-15(29)30/h1-5,13,18,22-28,32H,6-7H2,(H,29,30)/p-2/t13-,18+,22-,23+/m1/s1 C23H18O14 -2 Marvin 26.1 7 2026-09-18 +CPD-21644 InChIKey GRZIKPQURDVTFV-CVZQEWGZSA-L Marvin 26.1 7 2026-09-18 +CPD-21645 SMILE 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InChI=1S/C10H17N3O4/c11-6(10(16)17)3-4-8(14)13-7-2-1-5-12-9(7)15/h6-7H,1-5,11H2,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H15N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-21647 InChIKey SPTKYZKJYSXTNP-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +CPD-21648 SMILE Oc1cccc2[nH]ccc12 C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-21648 InChI InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-21648 InChIKey NLMQHXUGJIAKTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21649 SMILE Oc1cccc2[nH]cc(C(=O)C#N)c12 C10H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21649 InChI InChI=1S/C10H6N2O2/c11-4-9(14)6-5-12-7-2-1-3-8(13)10(6)7/h1-3,5,12-13H C10H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21649 InChIKey KVUDODPZCDAFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21650 SMILE O=C(C#N)c1c[nH]c2ccccc12 C10H6N2O 0 Marvin 26.1 7 2026-09-18 +CPD-21650 InChI InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H C10H6N2O 0 Marvin 26.1 7 2026-09-18 +CPD-21650 InChIKey YWKCWNQLRJKTBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21651 SMILE C[C@H]1CCC[C@@]2(C)CC[C@H](C[C@]12O)C(C)(C)O C15H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-21651 InChI InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 C15H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-21651 InChIKey DUMZYTYPNQNWMU-NEBZKDRISA-N Marvin 26.1 7 2026-09-18 +CPD-21652 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-21652 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-21652 InChIKey OZQAPQSEYFAMCY-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 +CPD-21653 SMILE CC1CCC2C1C1C(CCC2=C)C1(C)C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-21653 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-21653 InChIKey ITYNGVSTWVVPIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21655 SMILE OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H15NO8 0 Marvin 26.1 7 2026-09-18 +CPD-21655 InChI InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 C12H15NO8 0 Marvin 26.1 7 2026-09-18 +CPD-21655 InChIKey KUWPCJHYPSUOFW-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 +CPD-21656 SMILE C[C@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-21656 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-21656 InChIKey QEBNYNLSCGVZOH-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 +CPD-21657 SMILE CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-21657 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12-,19-11+,20-14+ C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-21657 InChIKey UJUWZMUCEGGBOH-FAZZLAFVSA-N Marvin 26.1 7 2026-09-18 +CPD-21658 SMILE C[C@@H]1CCC2[C@@H]3C1CC[C@]1(C)CCC[C@](C)(CC2=C)C31 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-21658 InChI InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15?,16?,17-,18?,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-21658 InChIKey SRSMHCPRTXUJJM-XSIWCIQTSA-N Marvin 26.1 7 2026-09-18 +CPD-21659 SMILE C[C@@H]1CCC2[C@@H]3C1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)C31 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-21659 InChI InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14?,15?,16+,17?,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-21659 InChIKey QMUQTWJCAUSPCE-HJNUCYHWSA-N Marvin 26.1 7 2026-09-18 +CPD-21660 SMILE C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-21660 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-17,19H,6,8-12H2,1-5H3/t16-,17-,19+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-21660 InChIKey UICVRWIQUTTXLD-LMMKCTJWSA-N Marvin 26.1 7 2026-09-18 +CPD-21662 SMILE C\C1=C/C[C@H]2[C@@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21662 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14-/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21662 InChIKey BBMLTTOFEBDQIR-BQULMBIYSA-N Marvin 26.1 7 2026-09-18 +CPD-21663 SMILE C\C1=C/C[C@H]2[C@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21663 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14+/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21663 InChIKey BBMLTTOFEBDQIR-IAJVGIPZSA-N Marvin 26.1 7 2026-09-18 +CPD-21664 SMILE C\C1=C/CC\C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21664 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-21664 InChIKey HRYLQFBHBWLLLL-NNHLIDDTSA-N Marvin 26.1 7 2026-09-18 +CPD-21665 SMILE C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21665 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21665 InChIKey RSVUVHWOGWOXAY-IAJVGIPZSA-M Marvin 26.1 7 2026-09-18 +CPD-21666 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21666 InChI InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/p-1/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21666 InChIKey QSQCRXKRLUTFEL-OURLZOILSA-M Marvin 26.1 7 2026-09-18 +CPD-21667 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-21667 InChI InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-21667 InChIKey PDEJECFRCJOMEN-OURLZOILSA-N Marvin 26.1 7 2026-09-18 +CPD-21670 SMILE OC[C@H]1O[C@@H](OC(=O)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-21670 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-2-1-3-7(15)4-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-21670 InChIKey PCQXEPONZOMDLQ-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +CPD-21671 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 +CPD-21671 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 +CPD-21671 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 +CPD-21672 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 +CPD-21672 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 +CPD-21672 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 +CPD-21673 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C42H37O19 -3 Marvin 26.1 7 2026-09-18 +CPD-21673 InChI InChI=1S/C42H38O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-25,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/q-2/p-1/t24-,25-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C42H37O19 -3 Marvin 26.1 7 2026-09-18 +CPD-21673 InChIKey ICSDYFPNYXASNA-LOJIMRBWSA-M Marvin 26.1 7 2026-09-18 +CPD-21674 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C42H37O19 -3 Marvin 26.1 7 2026-09-18 +CPD-21674 InChI InChI=1S/C42H38O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-25,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/q-2/p-1/t24-,25-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C42H37O19 -3 Marvin 26.1 7 2026-09-18 +CPD-21674 InChIKey ICSDYFPNYXASNA-LOJIMRBWSA-M Marvin 26.1 7 2026-09-18 +CPD-21675 SMILE c1ccc2cc3ccccc3cc2c1 C14H10 0 Marvin 26.1 7 2026-09-18 +CPD-21675 InChI InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H C14H10 0 Marvin 26.1 7 2026-09-18 +CPD-21675 InChIKey MWPLVEDNUUSJAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21676 SMILE Oc1cccc2C(=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C15H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21676 InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/p-1 C15H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21676 InChIKey FCDLCPWAQCPTKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21677 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-21677 InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 C15H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-21677 InChIKey YDQWDHRMZQUTBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21678 SMILE Oc1cccc2[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C30H14O10 -4 Marvin 26.1 7 2026-09-18 +CPD-21678 InChI InChI=1S/C30H16O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,31-34H,(H,37,38)(H,39,40)/q-2/p-2 C30H14O10 -4 Marvin 26.1 7 2026-09-18 +CPD-21678 InChIKey HHNAUGXQMNOGMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21679 SMILE Oc1cccc2[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C30H14O10 -4 Marvin 26.1 7 2026-09-18 +CPD-21679 InChI InChI=1S/C30H16O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,31-34H,(H,37,38)(H,39,40)/q-2/p-2 C30H14O10 -4 Marvin 26.1 7 2026-09-18 +CPD-21679 InChIKey HHNAUGXQMNOGMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21680 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c2c1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21680 InChI InChI=1S/C30H18O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,31-35H,11H2,(H,38,39)/q-2/p-1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21680 InChIKey UYADZDVSQSYEBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21681 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c2c1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21681 InChI InChI=1S/C30H18O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,31-35H,11H2,(H,38,39)/q-2/p-1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 +CPD-21681 InChIKey UYADZDVSQSYEBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21682 SMILE COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O C17H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-21682 InChI InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-21682 InChIKey RNXZPKOEJUFJON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21683 SMILE COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(OC)c1OC C19H18O7 0 Marvin 26.1 7 2026-09-18 +CPD-21683 InChI InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 C19H18O7 0 Marvin 26.1 7 2026-09-18 +CPD-21683 InChIKey ZMDXTRSTKHTSCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21685 SMILE O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-21685 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-21685 InChIKey QFBWOLBPVQLZEH-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 +CPD-21686 SMILE O[C@@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-21686 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-21686 InChIKey QFBWOLBPVQLZEH-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 +CPD-21687 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=[NH2+] C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21687 InChI InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)/p-1 C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21687 InChIKey HAKPEUOAOGGSPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21688 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=O C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-21688 InChI InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2 C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-21688 InChIKey OBMKNHGTYMWONF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21689 SMILE [O-]C(=O)CC([O-])=NC([O-])=O C4H2NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-21689 InChI InChI=1S/C4H5NO5/c6-2(1-3(7)8)5-4(9)10/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-21689 InChIKey APFICGNCZDQSFS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-21690 SMILE [O-]C(=N)N=C([O-])N[N+]([O-])=O C2H2N4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-21690 InChI InChI=1S/C2H4N4O4/c3-1(7)4-2(8)5-6(9)10/h(H4,3,4,5,7,8)/p-2 C2H2N4O4 -2 Marvin 26.1 7 2026-09-18 +CPD-21690 InChIKey PDMSYILLGCPHSS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21691 SMILE [O-]C(=O)N=C([O-])N[N+]([O-])=O C2HN3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-21691 InChI InChI=1S/C2H3N3O5/c6-1(3-2(7)8)4-5(9)10/h(H,7,8)(H2,3,4,6)/p-2 C2HN3O5 -2 Marvin 26.1 7 2026-09-18 +CPD-21691 InChIKey UPLPXRCZPGNTBL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21692 SMILE CCc1ccc(C)c2ccc(C)c2c1 C14H16 0 Marvin 26.1 7 2026-09-18 +CPD-21692 InChI InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 C14H16 0 Marvin 26.1 7 2026-09-18 +CPD-21692 InChIKey GXGJIOMUZAGVEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21693 SMILE [O-]C=NC([O-])=N C2H2N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-21693 InChI InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6)/p-2 C2H2N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-21693 InChIKey JOWMUPQBELRFRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21694 SMILE CC([O-])=NC([O-])=N C3H4N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-21694 InChI InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)/p-2 C3H4N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-21694 InChIKey GKRZNOGGALENQJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21696 SMILE CCSCC C4H10S 0 Marvin 26.1 7 2026-09-18 +CPD-21696 InChI InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 C4H10S 0 Marvin 26.1 7 2026-09-18 +CPD-21696 InChIKey LJSQFQKUNVCTIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21697 SMILE CC[C@H](C)[C@@H]1N2[C@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-18 +CPD-21697 InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29+/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-18 +CPD-21697 InChIKey BSBSCJRAEMDCHC-CWFDHOKRSA-N Marvin 26.1 7 2026-09-18 +CPD-21699 SMILE CC[C@H](C)[C@@H]1N2[C@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21699 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23+/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21699 InChIKey AVMSKCRHMKXYOO-QZYXJVABSA-N Marvin 26.1 7 2026-09-18 +CPD-217 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-217 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-217 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 +CPD-21702 SMILE OCCC1OCCC(O)O1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-21702 InChI InChI=1S/C6H12O4/c7-3-1-6-9-4-2-5(8)10-6/h5-8H,1-4H2 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-21702 InChIKey CMFSVRNUSJXFLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21703 SMILE OCCC(O)O C3H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-21703 InChI InChI=1S/C3H8O3/c4-2-1-3(5)6/h3-6H,1-2H2 C3H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-21703 InChIKey CSIGAEASXSGNKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21707 SMILE [NH3+][C@@H](CCCC[NH2+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +CPD-21707 InChI InChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/p+1/t6-,7+,8+,9+,10+,12+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +CPD-21707 InChIKey IGBBBLSQXFDCHI-MIDKXNQYSA-O Marvin 26.1 7 2026-09-18 +CPD-21708 SMILE [NH3+][C@@H](CCCC[NH2+][C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 +CPD-21708 InChI InChI=1S/C12H25N2O10P/c13-6(11(17)18)3-1-2-4-14-8-10(16)9(15)7(24-12(8)19)5-23-25(20,21)22/h6-10,12,14-16,19H,1-5,13H2,(H,17,18)(H2,20,21,22)/p-1/t6-,7+,8+,9+,10+,12+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 +CPD-21708 InChIKey DQGDKBLWLUQUMV-MIDKXNQYSA-M Marvin 26.1 7 2026-09-18 +CPD-21711 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C(=O)OP([O-])([O-])=O C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 +CPD-21711 InChI InChI=1S/C94H157N8O29P3/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-124-133(120,121)131-134(122,123)130-94-82(100-75(18)106)86(85(79(58-104)127-94)128-93-81(99-74(17)105)84(109)83(108)78(57-103)126-93)125-73(16)89(112)96-71(14)88(111)102-77(92(116)129-132(117,118)119)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,120,121)(H,122,123)(H2,117,118,119)/p-11/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 +CPD-21711 InChIKey YVDOHCYUJLXIMH-OVTFQNCVSA-C Marvin 26.1 7 2026-09-18 +CPD-21717 SMILE CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 +CPD-21717 InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 +CPD-21717 InChIKey GGCSSNBKKAUURC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21718 SMILE CCC(=O)N(C1CC[NH+](CCc2ccccc2)CC1)c1ccccc1 C22H29N2O 1 Marvin 26.1 7 2026-09-18 +CPD-21718 InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1 C22H29N2O 1 Marvin 26.1 7 2026-09-18 +CPD-21718 InChIKey PJMPHNIQZUBGLI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21719 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-21719 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20-,22-,23+,24+,25+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-21719 InChIKey OWKGVPXWOHLTSL-LVGZUCAQSA-N Marvin 26.1 7 2026-09-18 +CPD-21722 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21722 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21722 InChIKey DWEXIFLNCXYYAA-QQHSWTODSA-N Marvin 26.1 7 2026-09-18 +CPD-21723 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)C=O)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21723 InChI 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InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-23,25H,7,9-18H2,1-6H3/t20-,21-,22-,23+,25+,26-,27+,28?,29?/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-21726 InChIKey DNRVHCHSZDHKIM-CAVDHDOHSA-N Marvin 26.1 7 2026-09-18 +CPD-21728 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21728 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21728 InChIKey LEUVIESGHNFBEK-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 +CPD-21729 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-21729 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-21729 InChIKey GFGANDKVOKQAGH-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 +CPD-21730 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21730 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21730 InChIKey MYWAIWDQTCHPTH-USCJBPCASA-M Marvin 26.1 7 2026-09-18 +CPD-21732 SMILE CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-21732 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,25?,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-21732 InChIKey UIPYFONRKZTOIY-RZKPHVKASA-N Marvin 26.1 7 2026-09-18 +CPD-21734 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21734 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21734 InChIKey UVSRXDFMOZKKGE-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 +CPD-21735 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21735 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-21735 InChIKey WWTBBRMTEFBUND-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 +CPD-21736 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21736 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21736 InChIKey GLCDBDRQLZKKOJ-USCJBPCASA-M Marvin 26.1 7 2026-09-18 +CPD-21739 SMILE CC(C)C(=C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H46O5 0 Marvin 26.1 7 2026-09-18 +CPD-21739 InChI 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C6H4NO7S -1 Marvin 26.1 7 2026-09-18 +CPD-21754 InChIKey XMCCOOONGGUOLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21756 SMILE C[NH+]1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21756 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21756 InChIKey VHRSWCTVFBWHKE-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +CPD-21757 SMILE C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21757 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21757 InChIKey VHRSWCTVFBWHKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21758 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21758 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21758 InChIKey ABXZOXDTHTTZJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21759 SMILE COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21759 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21759 InChIKey FVEMXQCEJGGXJB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21760 SMILE C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1 C19H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21760 InChI InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 C19H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21760 InChIKey XYHOBCMEDLZUMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21761 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21761 InChI InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21761 InChIKey UWEHVAXMSWXKRW-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +CPD-21762 SMILE COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3-c2cc1OC C20H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21762 InChI InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C20H18NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21762 InChIKey FPJQGFLUORYYPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21763 SMILE COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3-c2cc1O C19H16NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21763 InChI InChI=1S/C19H15NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,6-9H,4-5,10H2,1H3/p+1 C19H16NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21763 InChIKey BNXZOIDSAUKXGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21764 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-21764 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-21764 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21765 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21765 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21765 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21766 SMILE COc1cc2CC[NH2+][C@H](Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21766 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 +CPD-21766 InChIKey RHMGJTZOFARRHB-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 +CPD-21767 SMILE COc1cc2[C@H](Cc3ccc(O)cc3)[NH2+]CCc2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-21767 InChI InChI=1S/C17H19NO3/c1-21-17-10-14-12(9-16(17)20)6-7-18-15(14)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +CPD-21767 InChIKey HDQFMSLXNCGZDJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +CPD-21768 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21768 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21768 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 +CPD-21769 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21769 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 +CPD-21769 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 +CPD-21770 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-21770 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-21770 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 +CPD-21771 SMILE CCCCOS([O-])(=O)=O C4H9O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21771 InChI InChI=1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1 C4H9O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21771 InChIKey ZTHQBROSBNNGPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21772 SMILE CCCCC(CC)C=O C8H16O 0 Marvin 26.1 7 2026-09-18 +CPD-21772 InChI InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-18 +CPD-21772 InChIKey LGYNIFWIKSEESD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21773 SMILE CCCCCOS([O-])(=O)=O C5H11O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21773 InChI InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1 C5H11O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21773 InChIKey ZIRHAFGGEBQZKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21775 SMILE CCCCCCCOS([O-])(=O)=O C7H15O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21775 InChI InChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1 C7H15O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21775 InChIKey MIHVYISIUZTFER-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21776 SMILE CCCCCCCCCOS([O-])(=O)=O C9H19O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21776 InChI InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)/p-1 C9H19O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21776 InChIKey KETHQOOVMIVLCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21777 SMILE C[Se]CC[C@@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +CPD-21777 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +CPD-21777 InChIKey RJFAYQIBOAGBLC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-21778 SMILE COC(=O)CCCCCC(=O)OC C9H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-21778 InChI InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3 C9H16O4 0 Marvin 26.1 7 2026-09-18 +CPD-21778 InChIKey SHWINQXIGSEZAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21779 SMILE N=C=N CH2N2 0 Marvin 26.1 7 2026-09-18 +CPD-21779 InChI InChI=1S/CH2N2/c2-1-3/h2-3H CH2N2 0 Marvin 26.1 7 2026-09-18 +CPD-21779 InChIKey VPKDCDLSJZCGKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21781 SMILE Nc1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21781 InChI InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/p-1/t8-,9-/m1/s1 C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21781 InChIKey BFLNGKUCFYKCFZ-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 +CPD-21782 SMILE [NH3+][C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-21782 InChI InChI=1S/C10H11NO5/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6H,5,11H2,(H,13,14)(H,15,16)/p-1/t6-,10+ C10H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-21782 InChIKey OJJQTAMHYLSXHT-XGAOUMNUSA-M Marvin 26.1 7 2026-09-18 +CPD-21783 SMILE Nc1ccc(CC(=O)C([O-])=O)cc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-21783 InChI InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-21783 InChIKey HWDZIRSKXFAMFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21785 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1 C23H37N5O9PS 1 Marvin 26.1 7 2026-09-18 +CPD-21786 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(N)cc1 C23H37N5O10PS 1 Marvin 26.1 7 2026-09-18 +CPD-21788 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(Cl)Cl C16H26Cl2N3O9PS 0 Marvin 26.1 7 2026-09-18 +CPD-21790 SMILE CN(C)c1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21790 InChI InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-21790 InChIKey USEYFCOAPFGKLX-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD-21791 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 +CPD-21791 InChI InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/p-3/t26-,31-,32+,33+,34+,36+,37+/m1/s1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 +CPD-21791 InChIKey YGXCETJZBDTKRY-DZCVGBHJSA-K Marvin 26.1 7 2026-09-18 +CPD-21794 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCC[*]C(=O)[C@@H]([NH3+])[C@H](O)c1ccc(NO)cc1 C23H37N5O11P 1 Marvin 26.1 7 2026-09-18 +CPD-21795 SMILE Nc1ccc(cc1)[C@@H](O)[C@H]([NH3+])CO C9H15N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21795 InChI InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9-/m1/s1 C9H15N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21795 InChIKey HOSHJSFGXZIFCZ-RKDXNWHRSA-O Marvin 26.1 7 2026-09-18 +CPD-21797 SMILE CCC([O-])=N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O C12H15N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21797 InChI InChI=1S/C12H16N2O5/c1-2-11(16)13-10(7-15)12(17)8-3-5-9(6-4-8)14(18)19/h3-6,10,12,15,17H,2,7H2,1H3,(H,13,16)/p-1/t10-,12-/m1/s1 C12H15N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21797 InChIKey LJMULVALRTTYIT-ZYHUDNBSSA-M Marvin 26.1 7 2026-09-18 +CPD-21798 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C21H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +CPD-21799 SMILE CC(C(=O)CC\C(C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H49N4O13PS 0 Marvin 26.1 7 2026-09-18 +CPD-218 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-218 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-218 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-21800 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21800 InChI InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+ C22H25NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21800 InChIKey QJCZWAGFDPHLHZ-QUMQEAAQSA-N Marvin 26.1 7 2026-09-18 +CPD-21801 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C21H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21801 InChI InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,24H,5,10H2,1-4H3/b13-11+,14-12+ C21H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21801 InChIKey TWLUULBJSDGQQK-PHEQNACWSA-N Marvin 26.1 7 2026-09-18 +CPD-21802 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C27H45O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21802 InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H45O4S -1 Marvin 26.1 7 2026-09-18 +CPD-21802 InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-M Marvin 26.1 7 2026-09-18 +CPD-21803 SMILE COC1=C(C)C(=O)OC(=C1)C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C19H19NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21803 InChI InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b12-10+,13-9+ C19H19NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21803 InChIKey INCHGEJHIFBBOR-DSEBWEOJSA-N Marvin 26.1 7 2026-09-18 +CPD-21805 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C/c1ccc(cc1)[N+]([O-])=O C22H23NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21805 InChI InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9-,17-10-/t19-/m1/s1 C22H23NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21805 InChIKey GQKXCBCSVYJUMI-WTEJLRIGSA-N Marvin 26.1 7 2026-09-18 +CPD-21806 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C28H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21806 InChI InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m1/s1 C28H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21806 InChIKey IZICQJAGBLBAMJ-QDYRYYKCSA-N Marvin 26.1 7 2026-09-18 +CPD-21807 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H](O)C\C(C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H25NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21807 InChI InChI=1S/C22H25NO6/c1-13(11-17-6-8-18(9-7-17)23(26)27)10-14(2)12-19(24)21-15(3)20(25)16(4)22(28-5)29-21/h6-11,19,24H,12H2,1-5H3/b13-11+,14-10+/t19-/m1/s1 C22H25NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21807 InChIKey ROROIGVKZSMGBC-ITYHFVEESA-N Marvin 26.1 7 2026-09-18 +CPD-21808 SMILE COC1=C(C)C(=O)C(C)=C(O1)\C=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21808 InChI InChI=1S/C22H23NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h6-13H,1-5H3/b11-6+,14-12+,15-13+ C22H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21808 InChIKey YUMXMFAGOLAFEO-XLVOUAESSA-N Marvin 26.1 7 2026-09-18 +CPD-21809 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21809 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21809 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-18 +CPD-2181 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-2181 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-2181 InChIKey SNKAWJBJQDLSFF-NVKMUCNASA-N Marvin 26.1 7 2026-09-18 +CPD-21810 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21810 InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-18 +CPD-21810 InChIKey HIAJCGFYHIANNA-QIZZZRFXSA-M Marvin 26.1 7 2026-09-18 +CPD-21811 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C28H47O6S -1 Marvin 26.1 7 2026-09-18 +CPD-21811 InChI InChI=1S/C28H48O6S/c1-16(2)17(3)13-25(29)18(4)21-7-8-22-20-15-26(30)24-14-19(34-35(31,32)33)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29H,7-15H2,1-6H3,(H,31,32,33)/p-1/t17-,18-,19-,20-,21+,22-,23-,24+,25-,27+,28+/m0/s1 C28H47O6S -1 Marvin 26.1 7 2026-09-18 +CPD-21811 InChIKey PJFLQYKMDCABGN-FWIQQJMXSA-M Marvin 26.1 7 2026-09-18 +CPD-21812 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H29O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21812 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21812 InChIKey ZMITXKRGXGRMKS-HLUDHZFRSA-M Marvin 26.1 7 2026-09-18 +CPD-21813 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21813 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/p-1/t14-,15-,16-,17-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 +CPD-21813 InChIKey WAQBISPOEAOCOG-DYKIIFRCSA-M Marvin 26.1 7 2026-09-18 +CPD-21814 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21814 InChI InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21814 InChIKey BBJQPKLGPMQWBU-JADYGXMDSA-N Marvin 26.1 7 2026-09-18 +CPD-21815 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21815 InChI InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21815 InChIKey NAACPBBQTFFYQB-LJAITQKLSA-N Marvin 26.1 7 2026-09-18 +CPD-21816 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-21816 InChI InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,17-18,26,35-36,38-42H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-21816 InChIKey GOHHVMNZYOLIPQ-AEYUOTALSA-N Marvin 26.1 7 2026-09-18 +CPD-21817 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H84O2 0 Marvin 26.1 7 2026-09-18 +CPD-21817 InChI InChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H84O2 0 Marvin 26.1 7 2026-09-18 +CPD-21817 InChIKey YSGVSTJGBYXXIM-GFMQGYSGSA-N Marvin 26.1 7 2026-09-18 +CPD-21818 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C51H90O2 0 Marvin 26.1 7 2026-09-18 +CPD-21818 InChI InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1 C51H90O2 0 Marvin 26.1 7 2026-09-18 +CPD-21818 InChIKey PUKCXSHDVCMMAN-FYGHJIOESA-N Marvin 26.1 7 2026-09-18 +CPD-21819 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H86O2 0 Marvin 26.1 7 2026-09-18 +CPD-21819 InChI InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H86O2 0 Marvin 26.1 7 2026-09-18 +CPD-21819 InChIKey SQHUGNAFKZZXOT-QXAJUEOOSA-N Marvin 26.1 7 2026-09-18 +CPD-2182 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H80NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-2182 InChI InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 C44H80NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-2182 InChIKey FVXDQWZBHIXIEJ-LNDKUQBDSA-N Marvin 26.1 7 2026-09-18 +CPD-21820 SMILE CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C33H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-21820 InChI InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1 C33H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-21820 InChIKey FPBODWXATDKICU-FLFWOSPYSA-N Marvin 26.1 7 2026-09-18 +CPD-21821 SMILE CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21821 InChI InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-21821 InChIKey CCORPVHYPHHRKB-NXUCFJMCSA-N Marvin 26.1 7 2026-09-18 +CPD-21822 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-21822 InChI InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-21822 InChIKey XHRPOTDGOASDJS-XNTGVSEISA-N Marvin 26.1 7 2026-09-18 +CPD-21823 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21823 InChI InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21823 InChIKey VOEVEGPMRIYYKC-HNJOWPRISA-N Marvin 26.1 7 2026-09-18 +CPD-21824 SMILE CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C32H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-21824 InChI InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1 C32H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-21824 InChIKey RWTQCZGAMKTBRV-PTHRTHQKSA-N Marvin 26.1 7 2026-09-18 +CPD-21825 SMILE CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C31H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-21825 InChI InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-21825 InChIKey CKDZWMVGDHGMFR-GTPODGLVSA-N Marvin 26.1 7 2026-09-18 +CPD-21826 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C37H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-21826 InChI InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1 C37H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-21826 InChIKey LJGMGXXCKVFFIS-IATSNXCDSA-N Marvin 26.1 7 2026-09-18 +CPD-21827 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O C22H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21827 InChI InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C22H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-21827 InChIKey HVGRZDASOHMCSK-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +CPD-21828 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21828 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21828 InChIKey ZLXWEKYVHIYDIY-HCUKIJCOSA-I Marvin 26.1 7 2026-09-18 +CPD-2183 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H76O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2183 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2183 InChIKey GTCKEWVHTGGUSN-HGWHEPCSSA-M Marvin 26.1 7 2026-09-18 +CPD-21830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21830 InChI InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H76O2 0 Marvin 26.1 7 2026-09-18 +CPD-21830 InChIKey IMXSFYNMSOULQS-BEDFLICRSA-N Marvin 26.1 7 2026-09-18 +CPD-21831 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC C57H110O6 0 Marvin 26.1 7 2026-09-18 +CPD-21831 InChI InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 C57H110O6 0 Marvin 26.1 7 2026-09-18 +CPD-21831 InChIKey DCXXMTOCNZCJGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21833 SMILE C\C(CC\C(O)=C(/C)\C(\O)=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C41H57N4O13PS 0 Marvin 26.1 7 2026-09-18 +CPD-21834 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C21H29N4O11PS 0 Marvin 26.1 7 2026-09-18 +CPD-21835 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C27H31NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21835 InChI InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+ C27H31NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21835 InChIKey CELSPYRBTSNTTI-AQWWNALJSA-N Marvin 26.1 7 2026-09-18 +CPD-21836 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C28H33NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21836 InChI InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+ C28H33NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21836 InChIKey DNKUZPCQKAFHJN-FUPFHJOOSA-N Marvin 26.1 7 2026-09-18 +CPD-21837 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H](O)C\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C28H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21837 InChI InChI=1S/C28H33NO6/c1-17(13-19(3)15-23-8-10-24(11-9-23)29(32)33)12-18(2)14-20(4)16-25(30)27-21(5)26(31)22(6)28(34-7)35-27/h8-15,25,30H,16H2,1-7H3/b17-13+,18-12+,19-15+,20-14+/t25-/m1/s1 C28H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21837 InChIKey DKZYQJCEGFWXFH-HVDDNSJDSA-N Marvin 26.1 7 2026-09-18 +CPD-21838 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\c1ccc(cc1)[N+]([O-])=O C19H19NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21838 InChI InChI=1S/C19H19NO6/c1-11-17(21)12(2)19(24-3)26-18(11)16-9-14(10-25-16)8-13-4-6-15(7-5-13)20(22)23/h4-8,16H,9-10H2,1-3H3/b14-8-/t16-/m1/s1 C19H19NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21838 InChIKey XENAWSJFNWCPOG-WPMUKRGUSA-N Marvin 26.1 7 2026-09-18 +CPD-21839 SMILE Cc1cc(C)cc(C)c1 C9H12 0 Marvin 26.1 7 2026-09-18 +CPD-21839 InChI InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 C9H12 0 Marvin 26.1 7 2026-09-18 +CPD-21839 InChIKey AUHZEENZYGFFBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-2184 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H74O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2184 InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b18-17-,30-28+/t37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2184 InChIKey RKUHYANOZYJDLK-VZRSDKANSA-M Marvin 26.1 7 2026-09-18 +CPD-21840 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21840 InChI InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-21840 InChIKey MQPUEXKBWYQBOT-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-21841 SMILE C[n+]1c2ccccc2nc2ccccc12 C13H11N2 1 Marvin 26.1 7 2026-09-18 +CPD-21841 InChI InChI=1S/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1 C13H11N2 1 Marvin 26.1 7 2026-09-18 +CPD-21841 InChIKey KBZALDXXIMXRBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21842 SMILE COc1ccc(cc1)C(=O)O\C(C#Cc1ccccc1)=C(\[I]1OC(c2ccccc12)(C(F)(F)F)C(F)(F)F)c1ccccc1 C33H21F6IO4 0 Marvin 26.1 7 2026-09-18 +CPD-21842 InChI InChI=1S/C33H21F6IO4/c1-42-25-19-17-24(18-20-25)30(41)43-28(21-16-22-10-4-2-5-11-22)29(23-12-6-3-7-13-23)40-27-15-9-8-14-26(27)31(44-40,32(34,35)36)33(37,38)39/h2-15,17-20H,1H3/b29-28+ C33H21F6IO4 0 Marvin 26.1 7 2026-09-18 +CPD-21842 InChIKey BVBCVQJZGBTRKO-ZQHSETAFSA-N Marvin 26.1 7 2026-09-18 +CPD-21843 SMILE FC(F)(F)S(=O)(=O)[N-]P1(OC2C(=CC3C=CC=CC3=C2c2c(O1)c(cc1ccccc21)-c1ccc2ccccc2c1)c1ccc2ccccc2c1)=NP1(OC2C(=CC3C=CC=CC3=C2c2c(O1)c(cc1ccccc21)-c1ccc2ccccc2c1)c1ccc2ccccc2c1)=NS(=O)(=O)C(F)(F)F C82H52F6N3O8P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-21843 InChI InChI=1S/C82H52F6N3O8P2S2/c83-81(84,85)102(92,93)90-100(96-77-69(61-37-33-49-17-1-5-21-53(49)41-61)45-57-25-9-13-29-65(57)73(77)74-66-30-14-10-26-58(66)46-70(78(74)97-100)62-38-34-50-18-2-6-22-54(50)42-62)89-101(91-103(94,95)82(86,87)88)98-79-71(63-39-35-51-19-3-7-23-55(51)43-63)47-59-27-11-15-31-67(59)75(79)76-68-32-16-12-28-60(68)48-72(80(76)99-101)64-40-36-52-20-4-8-24-56(52)44-64/h1-48,57,59,77,79H/q-1 C82H52F6N3O8P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-21843 InChIKey JXNPWZYJWLHHFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21844 SMILE CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(CO)C6CCC45C)C2C1OC3=O C30H48O4 0 Marvin 26.1 7 2026-09-18 +CPD-21844 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30-16-14-28(5)18(22(30)23(25)34-24(30)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h18-23,31-32H,7-17H2,1-6H3 C30H48O4 0 Marvin 26.1 7 2026-09-18 +CPD-21844 InChIKey LOUWRHRHUWZUSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21845 SMILE CCC\C=C\CC1CC2\C=C\C(\C)=C\C3C=CC(O)C(O)C3\C(C)=C\C=C\C2C([O-])=N1 C27H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-21845 InChI InChI=1S/C27H37NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h6-9,11-16,20-26,29-30H,4-5,10,17H2,1-3H3,(H,28,31)/p-1/b7-6+,11-8+,13-12+,18-16+,19-9+ C27H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-21845 InChIKey FNHBTFMUTRPDSA-MEUVPDGFSA-M Marvin 26.1 7 2026-09-18 +CPD-21846 SMILE CC(C)(C)c1ccc2-c3ccc(cc3C3(c4ccccc4-c4ccc(cc34)-n3c4ccccc4c4ccccc34)c2c1)-n1c2ccccc2c2ccccc12 C53H38N2 0 Marvin 26.1 7 2026-09-18 +CPD-21846 InChI InChI=1S/C53H38N2/c1-52(2,3)33-24-27-37-39-29-26-35(55-50-22-12-7-17-42(50)43-18-8-13-23-51(43)55)32-47(39)53(45(37)30-33)44-19-9-4-14-36(44)38-28-25-34(31-46(38)53)54-48-20-10-5-15-40(48)41-16-6-11-21-49(41)54/h4-32H,1-3H3 C53H38N2 0 Marvin 26.1 7 2026-09-18 +CPD-21846 InChIKey SXGNWWCBWRWKFW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21847 SMILE CC12CC=C3C=C4CCC(O)CC44CCC3(O4)C1CCC2c1ccc2ccncc2c1 C28H31NO2 0 Marvin 26.1 7 2026-09-18 +CPD-21847 InChI InChI=1S/C28H31NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3 C28H31NO2 0 Marvin 26.1 7 2026-09-18 +CPD-21847 InChIKey MQTJIRVJLIFLLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21848 SMILE CCCCCCCCCCCCCCCCCCOc1cc(cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC)C(=O)N1C(=O)N(C=C(C)C1=O)C1CC(OP(=O)(OCCC#N)OCC2OC(CC2OP(=O)(OCCC#N)OCC2OC(CC2OC(=O)CCC(C)=O)N2C=C(C)C(=O)N(C(=O)c3cc(OCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c3)C2=O)N2C=C(C)C([O-])=NC2=O)C(COP(=O)(OCCC#N)OC2CC(OC2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N2C=C(C)C([O-])=NC2=O)O1 C194H302N11O38P3 -2 Marvin 26.1 7 2026-09-18 +CPD-21848 InChI InChI=1S/C194H304N11O38P3/c1-14-20-26-32-38-44-50-56-62-68-73-79-85-91-97-106-130-225-171-139-159(140-172(226-131-107-98-92-86-80-74-69-63-57-51-45-39-33-27-21-15-2)183(171)228-133-109-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-3)189(213)205-187(211)156(10)148-203(193(205)217)180-144-168(176(239-180)152-235-245(219,231-135-111-126-196)241-166-142-177(200-145-153(7)184(208)198-190(200)214)236-173(166)149-229-194(160-113-102-101-103-114-160,161-116-120-163(221-12)121-117-161)162-118-122-164(222-13)123-119-162)243-246(220,232-136-112-127-197)234-151-175-167(143-178(238-175)201-146-154(8)185(209)199-191(201)215)242-244(218,230-134-110-125-195)233-150-174-165(240-181(207)124-115-157(11)206)141-179(237-174)202-147-155(9)186(210)204(192(202)216)188(212)158-137-169(223-128-104-95-89-83-77-71-65-59-53-47-41-35-29-23-17-4)182(227-132-108-99-93-87-81-75-67-61-55-49-43-37-31-25-19-6)170(138-158)224-129-105-96-90-84-78-72-66-60-54-48-42-36-30-24-18-5/h101-103,113-114,116-123,137-140,145-148,165-168,173-180H,14-100,104-112,115,124,128-136,141-144,149-152H2,1-13H3,(H,198,208,214)(H,199,209,215)/p-2 C194H302N11O38P3 -2 Marvin 26.1 7 2026-09-18 +CPD-21848 InChIKey UJDPXXQLWFUVED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-21849 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)C1OC(C)=O C42H53NO16 0 Marvin 26.1 7 2026-09-18 +CPD-21849 InChI InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15-/t21-,22-,28+,31+,36?,37+,38-,41-,42-/m0/s1 C42H53NO16 0 Marvin 26.1 7 2026-09-18 +CPD-21849 InChIKey DAQTVVQVNADAHI-IUIPKDSUSA-N Marvin 26.1 7 2026-09-18 +CPD-2185 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H72O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2185 InChI InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-,30-28+/t37-,38+/m0/s1 C40H72O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2185 InChIKey QKKVMRCIRQQMDU-LUGIZMLVSA-M Marvin 26.1 7 2026-09-18 +CPD-21850 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)C1OC(C)=O C42H53NO15 0 Marvin 26.1 7 2026-09-18 +CPD-21850 InChI InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21-,23+,29-,31+,32-,38?,39+,42+/m1/s1 C42H53NO15 0 Marvin 26.1 7 2026-09-18 +CPD-21850 InChIKey IGDMPTXQUGESNO-MKDMNXCWSA-N Marvin 26.1 7 2026-09-18 +CPD-21851 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO14 0 Marvin 26.1 7 2026-09-18 +CPD-21851 InChI InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14-/t16-,20-,22+,27-,29+,30-,32-,37+,40+/m1/s1 C40H51NO14 0 Marvin 26.1 7 2026-09-18 +CPD-21851 InChIKey JDECNKBYILMOLE-YJPXBMRVSA-N Marvin 26.1 7 2026-09-18 +CPD-21852 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21852 InChI InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)39(49)41-29-20(5)38(54-24(9)42)25-26(35(29)48)34(47)23(8)37-27(25)36(52-15-53-37)19(4)14-18(3)31(44)22(7)33(46)28(40(50)51-10)32(45)21(6)30(16)43/h11-14,16,18,21-22,28,30-33,43-46,48H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,19-14-/t16-,18-,21-,22-,28-,30+,31-,32-,33-/m1/s1 C40H51NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21852 InChIKey SFIMJDKEAAKAPV-MQFBWTOGSA-N Marvin 26.1 7 2026-09-18 +CPD-21853 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO15 0 Marvin 26.1 7 2026-09-18 +CPD-21853 InChI InChI=1S/C40H51NO15/c1-16-12-11-13-39(8,51)35(47)20(5)29(44)26(38(50)53-10)30(45)21(6)36(48)40(9,52)14-17(2)32-25-23-24(28(43)19(4)33(25)55-15-54-32)31(46)27(41-37(16)49)18(3)34(23)56-22(7)42/h11-14,20-21,26,29-30,35-36,44-48,51-52H,15H2,1-10H3,(H,41,49)/b13-11-,16-12+,17-14-/t20-,21-,26+,29+,30+,35+,36-,39-,40-/m0/s1 C40H51NO15 0 Marvin 26.1 7 2026-09-18 +CPD-21853 InChIKey VFWVBAYZDJRDPD-FTPLPDPLSA-N Marvin 26.1 7 2026-09-18 +CPD-21854 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C42H53NO15 0 Marvin 26.1 7 2026-09-18 +CPD-21854 InChI InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)38(58-25(9)45)26-27(34(30)49)31(46)22(6)37-28(26)36(55-16-56-37)19(3)15-42(10,53)39(50)23(7)33(48)29(41(52)54-11)32(47)21(5)35(17)57-24(8)44/h12-15,17,21,23,29,32-33,35,39,47-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21+,23+,29-,32-,33-,35+,39+,42+/m1/s1 C42H53NO15 0 Marvin 26.1 7 2026-09-18 +CPD-21854 InChIKey HWZKXYATXCLZAG-LSWMSPDASA-N Marvin 26.1 7 2026-09-18 +CPD-21855 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C42H53NO16 0 Marvin 26.1 7 2026-09-18 +CPD-21855 InChI InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)38(59-24(8)45)22(6)32(48)28(40(52)55-11)31(47)21(5)37(50)42(10,54)15-18(2)34-27-25-26(30(46)20(4)35(27)57-16-56-34)33(49)29(43-39(17)51)19(3)36(25)58-23(7)44/h12-15,21-22,28,31-32,37-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15-/t21-,22-,28-,31+,32+,37-,38+,41-,42-/m0/s1 C42H53NO16 0 Marvin 26.1 7 2026-09-18 +CPD-21855 InChIKey XRODLRUQSITVTH-JVUQFCDJSA-N Marvin 26.1 7 2026-09-18 +CPD-21856 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)C(=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C40H49NO14 0 Marvin 26.1 7 2026-09-18 +CPD-21856 InChI InChI=1S/C40H49NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,30,32,37,44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14-/t16-,20-,22+,27-,30-,32-,37+,40+/m1/s1 C40H49NO14 0 Marvin 26.1 7 2026-09-18 +CPD-21856 InChIKey QFWPUJUVXCUSSX-WXOLCXTFSA-N Marvin 26.1 7 2026-09-18 +CPD-21857 SMILE CC1[C@H](O)[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C3=C4C(OCO3)=C(C)C(=O)c3c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)C1OC2=O)c(C)c(OC(C)=O)c43 C39H47NO14 0 Marvin 26.1 7 2026-09-18 +CPD-21857 InChI InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/b12-10-,15-11+,16-13-/t19-,20?,25+,28+,29-,34-,35?,38-,39-/m0/s1 C39H47NO14 0 Marvin 26.1 7 2026-09-18 +CPD-21857 InChIKey LMKBJVKXRKQNGU-QODRHMAWSA-N Marvin 26.1 7 2026-09-18 +CPD-21858 SMILE C[C@H](\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)C2=C(CC(C)=C(O)C2)C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(/C)C([O-])=O C36H49NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21858 InChI InChI=1S/C36H51NO10/c1-16(29(39)22(7)31(41)24(9)32(42)23(8)30(40)19(4)13-20(5)36(46)47)11-10-12-17(2)35(45)37-28-21(6)33(43)26-15-27(38)18(3)14-25(26)34(28)44/h10-13,16,19,22-24,29-32,38-42H,14-15H2,1-9H3,(H,37,45)(H,46,47)/p-2/b11-10-,17-12+,20-13+/t16-,19+,22-,23-,24-,29+,30+,31-,32-/m1/s1 C36H49NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21858 InChIKey LACOYXWEZCXDQU-VQKHBQRKSA-L Marvin 26.1 7 2026-09-18 +CPD-21859 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C36H45NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21859 InChI InChI=1S/C36H47NO9/c1-15-11-10-12-16(2)36(46)37-27-20(6)34(44)25-24(35(27)45)14-19(5)31(41)26(25)30(40)18(4)13-17(3)29(39)22(8)33(43)23(9)32(42)21(7)28(15)38/h10-15,17,21-23,28-29,32-33,38-39,41-43H,1-9H3,(H,37,46)/p-2/b11-10-,16-12+,18-13-/t15-,17-,21-,22-,23-,28+,29-,32-,33-/m1/s1 C36H45NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21859 InChIKey SDRVIXWWJSYRMU-GHNWSATFSA-L Marvin 26.1 7 2026-09-18 +CPD-2186 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OC[C@@H](O)CO C40H70O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2186 InChI InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-,30-28+/t37-,38+/m0/s1 C40H70O10P -1 Marvin 26.1 7 2026-09-18 +CPD-2186 InChIKey DSOFJFHIQQEFSK-XVNCUXIASA-M Marvin 26.1 7 2026-09-18 +CPD-21860 SMILE COc1c(C)cc2C(=O)C3=C(C)C(=O)c2c1C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\3 C37H48NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-21860 InChI InChI=1S/C37H49NO9/c1-16-12-11-13-17(2)37(46)38-28-21(6)34(44)26-25(35(28)45)15-20(5)36(47-10)27(26)31(41)19(4)14-18(3)30(40)23(8)33(43)24(9)32(42)22(7)29(16)39/h11-16,18,22-24,29-30,32-33,39-40,42-43H,1-10H3,(H,38,46)/p-1/b12-11-,17-13+,19-14-/t16-,18-,22-,23-,24-,29+,30-,32-,33-/m1/s1 C37H48NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-21860 InChIKey BKIVYPUERXACBV-IPMVGKMZSA-M Marvin 26.1 7 2026-09-18 +CPD-21861 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C36H45NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21861 InChI InChI=1S/C36H47NO10/c1-15-11-10-12-16(2)35(46)37-26-19(5)32(43)24-23(33(26)44)13-17(3)28(39)25(24)29(40)18(4)14-36(9,47)34(45)22(8)31(42)21(7)30(41)20(6)27(15)38/h10-15,20-22,27,30-31,34,38-39,41-42,45,47H,1-9H3,(H,37,46)/p-2/b11-10-,16-12+,18-14-/t15-,20-,21-,22+,27+,30-,31+,34+,36+/m1/s1 C36H45NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21861 InChIKey UIRHEISCQHAHSY-JXIPRUIOSA-L Marvin 26.1 7 2026-09-18 +CPD-21862 SMILE COc1c(C)cc2C(=O)C3=C(C)C(=O)c2c1C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\3 C37H48NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21862 InChI InChI=1S/C37H49NO10/c1-16-12-11-13-17(2)36(46)38-27-20(5)32(43)25-24(33(27)44)14-18(3)34(48-10)26(25)29(40)19(4)15-37(9,47)35(45)23(8)31(42)22(7)30(41)21(6)28(16)39/h11-16,21-23,28,30-31,35,39,41-42,45,47H,1-10H3,(H,38,46)/p-1/b12-11-,17-13+,19-15-/t16-,21-,22-,23+,28+,30-,31+,35+,37+/m1/s1 C37H48NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21862 InChIKey FCFQQWYUQXFFRV-YDKOOGADSA-M Marvin 26.1 7 2026-09-18 +CPD-21863 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21863 InChI InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-28-22(8)33(43)26-23(34(28)44)13-19(5)32(42)27(26)31(41)18(4)12-17(3)30(40)21(7)25(38)14-24(37)20(6)29(15)39/h9-13,15,17,20-21,24-25,29-30,37-40,42H,14H2,1-8H3,(H,36,45)/p-2/b10-9-,16-11+,18-12-/t15-,17-,20+,21+,24+,25+,29+,30-/m1/s1 C35H43NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21863 InChIKey HTLHRKZVFGSCIY-VUCJVVSXSA-L Marvin 26.1 7 2026-09-18 +CPD-21864 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C37H44NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-21864 InChI InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H44NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-21864 InChIKey BTVYFIMKUHNOBZ-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 +CPD-21865 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OC(=O)CO)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H48NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-21865 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/p-1/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H48NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-21865 InChIKey OCUBKDJIPNISSD-KTQDUKAHSA-M Marvin 26.1 7 2026-09-18 +CPD-21867 SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 +CPD-21868 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)OC(O)[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H44NO13 -1 Marvin 26.1 7 2026-09-18 +CPD-21868 InChI InChI=1S/C35H45NO13/c1-13-9-8-10-14(2)33(46)36-20-11-21(38)22-23(30(20)44)29(43)18(6)31-24(22)32(45)35(7,48-31)49-34(47)19(12-37)28(42)17(5)27(41)16(4)26(40)15(3)25(13)39/h8-11,13,15-17,19,25-28,34,37,39-43,47H,12H2,1-7H3,(H,36,46)/p-1/b9-8+,14-10-/t13-,15+,16+,17-,19+,25-,26+,27-,28+,34?,35+/m0/s1 C35H44NO13 -1 Marvin 26.1 7 2026-09-18 +CPD-21868 InChIKey DESDUQDVJMSWNX-IQYOUJIFSA-M Marvin 26.1 7 2026-09-18 +CPD-21869 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)OC(O)C(C(O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H44NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-21869 InChI InChI=1S/C35H45NO14/c1-12-9-8-10-13(2)32(45)36-18-11-19(37)20-21(29(18)43)28(42)17(6)30-22(20)31(44)35(7,49-30)50-34(48)23(33(46)47)27(41)16(5)26(40)15(4)25(39)14(3)24(12)38/h8-12,14-16,23-27,33-34,38-42,46-48H,1-7H3,(H,36,45)/p-1/b9-8+,13-10-/t12-,14+,15+,16-,23?,24-,25+,26-,27+,34?,35+/m0/s1 C35H44NO14 -1 Marvin 26.1 7 2026-09-18 +CPD-21869 InChIKey QEWZZVDALIYXAU-QNOADIDYSA-M Marvin 26.1 7 2026-09-18 +CPD-2187 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O10 0 Marvin 26.1 7 2026-09-18 +CPD-2187 InChI InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H80O10 0 Marvin 26.1 7 2026-09-18 +CPD-2187 InChIKey JBZBYHKCRFIXBI-OTVPKONDSA-N Marvin 26.1 7 2026-09-18 +CPD-21870 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C(O)/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21870 InChI InChI=1S/C35H45NO12/c1-13-9-8-10-14(2)35(48)36-21-11-22(38)23-24(32(45)19(7)33(46)25(23)34(21)47)31(44)18(6)30(43)20(12-37)29(42)17(5)28(41)16(4)27(40)15(3)26(13)39/h8-11,13,15-17,20,26-29,37,39-43,45-46H,12H2,1-7H3,(H,36,48)/p-2/b9-8+,14-10-,30-18+/t13-,15+,16+,17-,20+,26-,27+,28-,29+/m0/s1 C35H43NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21870 InChIKey FPUQBWFGMDYIKM-QXOOEWLVSA-L Marvin 26.1 7 2026-09-18 +CPD-21871 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21871 InChI InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/p-1/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 +CPD-21871 InChIKey ATEBXHFBFRCZMA-VXTBVIBXSA-M Marvin 26.1 7 2026-09-18 +CPD-21872 SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C([O-])=O C15H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-21872 InChI InChI=1S/C15H19NO6/c1-7(12(18)6-13(19)8(2)15(21)22)14(20)9-3-10(16)5-11(17)4-9/h3-5,7-8,14,17,20H,6,16H2,1-2H3,(H,21,22)/p-1 C15H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-21872 InChIKey DUGCNUKEQRWMPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21873 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21873 InChI InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/p-2/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21873 InChIKey DWSNNJANRGBGNU-SMGNAMCTSA-L Marvin 26.1 7 2026-09-18 +CPD-21874 SMILE [NH3+][C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O C7H11NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21874 InChI InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1 C7H11NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21874 InChIKey GSAKPGCLECHWSP-PBXRRBTRSA-N Marvin 26.1 7 2026-09-18 +CPD-21875 SMILE [NH3+][C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21875 InChI InChI=1S/C7H13NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,9-10,13H,1-2,8H2,(H,11,12)/t3-,4-,5+,7-/m1/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21875 InChIKey PUONUMSZEJGUHG-YCHQMNKZSA-N Marvin 26.1 7 2026-09-18 +CPD-21876 SMILE C[C@@H](CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-21876 InChI InChI=1S/C15H26O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11-16H,4-7,9H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-21876 InChIKey SIKURLYPEUHJFQ-QTVXIADOSA-N Marvin 26.1 7 2026-09-18 +CPD-21877 SMILE C[C@@H]1CC[C@H]2C(=C)C(=O)OC22[C@@H]3O[C@]3(C)CC[C@@H]12 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-21877 InChI InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15?/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-21877 InChIKey QWQSMEDUZQDVLA-YPEFZSFTSA-N Marvin 26.1 7 2026-09-18 +CPD-21879 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21879 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9-,15-11+,17-12-/t14-,16-,18-,19-,20-,21?,27+,28-,30-,31-,33?/m1/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21879 InChIKey MHOUUNHTVCQAIF-OSTMVVCPSA-M Marvin 26.1 7 2026-09-18 +CPD-2188 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/CCCCCCCC C43H78O10 0 Marvin 26.1 7 2026-09-18 +CPD-2188 InChI InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H78O10 0 Marvin 26.1 7 2026-09-18 +CPD-2188 InChIKey RVTDOBUXLKASID-NVMFGSTBSA-N Marvin 26.1 7 2026-09-18 +CPD-21880 SMILE CC1C(O)C2=C3C(=O)C(C)=C(\N=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C(=O)C3=C1O)C2=O C36H48NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21880 InChI InChI=1S/C36H49NO10/c1-14-11-10-12-15(2)36(47)37-26-18(5)32(43)23-24(33(44)22(9)34(45)25(23)35(26)46)29(40)17(4)13-16(3)28(39)20(7)31(42)21(8)30(41)19(6)27(14)38/h10-14,16,19-22,27-28,30-31,34,38-39,41-42,44-45H,1-9H3,(H,37,47)/p-1/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,21-,22?,27+,28-,30-,31-,34?/m1/s1 C36H48NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21880 InChIKey YBEYVMNVLYZSJV-OZHJPZIFSA-M Marvin 26.1 7 2026-09-18 +CPD-21882 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H45NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21882 InChI InChI=1S/C36H47NO10/c1-14-11-10-12-15(2)36(47)37-26-18(5)32(43)23-24(33(44)22(9)34(45)25(23)35(26)46)29(40)17(4)13-16(3)28(39)20(7)31(42)21(8)30(41)19(6)27(14)38/h10-14,16,19-21,27-28,30-31,38-39,41-42,44-45H,1-9H3,(H,37,47)/p-2/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,21-,27+,28-,30-,31-/m1/s1 C36H45NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21882 InChIKey FZPBPHJIHDRREL-WWQJHQNJSA-L Marvin 26.1 7 2026-09-18 +CPD-21883 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]([C@H](O)[C@H](C)[C@H]1O)C([O-])=O C39H48NO13 -1 Marvin 26.1 7 2026-09-18 +CPD-21883 InChI InChI=1S/C39H49NO13/c1-15-11-10-12-16(2)38(48)40-28-19(5)37(53-23(9)41)24-25(34(28)47)33(46)22(8)36-26(24)35(51-14-52-36)18(4)13-17(3)30(43)21(7)32(45)27(39(49)50)31(44)20(6)29(15)42/h10-13,15,17,20-21,27,29-32,42-45,47H,14H2,1-9H3,(H,40,48)(H,49,50)/p-1/b11-10-,16-12+,18-13-/t15-,17-,20-,21-,27-,29+,30-,31-,32-/m1/s1 C39H48NO13 -1 Marvin 26.1 7 2026-09-18 +CPD-21883 InChIKey QOHHXHYFJQJAIQ-SIOOQLFJSA-M Marvin 26.1 7 2026-09-18 +CPD-21885 SMILE CO[C@H]1C[C@H](C)CC2=C(NCC[NH+](C)C)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C32H47N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21885 InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/p-1/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 C32H47N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21885 InChIKey KUFRQPKVAWMTJO-LMZWQJSESA-M Marvin 26.1 7 2026-09-18 +CPD-21886 SMILE CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-21886 InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/p-2/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-21886 InChIKey QTQAWLPCGQOSGP-KSRBKZBZSA-L Marvin 26.1 7 2026-09-18 +CPD-21887 SMILE CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2NCC=C)\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O C31H44N3O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21887 InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p-1/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 C31H44N3O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21887 InChIKey OAKGNIRUXAZDQF-TXHRRWQRSA-M Marvin 26.1 7 2026-09-18 +CPD-21888 SMILE CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C31H41N3O8 -2 Marvin 26.1 7 2026-09-18 +CPD-21888 InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p-2/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 C31H41N3O8 -2 Marvin 26.1 7 2026-09-18 +CPD-21888 InChIKey AYUNIORJHRXIBJ-TXHRRWQRSA-L Marvin 26.1 7 2026-09-18 +CPD-21889 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c4[C@H](O)[C@@](C)(Oc4c(C)c(O)c3C2=O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-21889 InChI InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/p-1/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-21889 InChIKey QWIHJIQXNOWSHR-MIWIPQMRSA-M Marvin 26.1 7 2026-09-18 +CPD-2189 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/CCCCC C43H74O10 0 Marvin 26.1 7 2026-09-18 +CPD-2189 InChI InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H74O10 0 Marvin 26.1 7 2026-09-18 +CPD-2189 InChIKey DJVQAKQVQXIHEL-UILGYWMGSA-N Marvin 26.1 7 2026-09-18 +CPD-21890 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21890 InChI InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/p-2/b11-9+,12-10-,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21890 InChIKey OWRAZHDHNJAEKU-NMCWGSMOSA-L Marvin 26.1 7 2026-09-18 +CPD-21891 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21891 InChI InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/p-2/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 C35H43NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21891 InChIKey YIELQFCSZNNHLS-AIGVRGBASA-L Marvin 26.1 7 2026-09-18 +CPD-21892 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21892 InChI InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/p-2/b10-8+,11-9-,15-12+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C35H43NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21892 InChIKey DKNKXGMUDKSFMM-RRFXWELOSA-L Marvin 26.1 7 2026-09-18 +CPD-21893 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C37H45NO13 -2 Marvin 26.1 7 2026-09-18 +CPD-21893 InChI InChI=1S/C37H47NO13/c1-14-11-10-12-15(2)35(48)38-25-17(4)28(41)21-22(29(42)19(6)30(43)23(21)33(25)46)27(40)16(3)13-37(8,50)34(47)20(7)32(45)24(36(49)51-9)31(44)18(5)26(14)39/h10-14,18,20,24,26,31-32,34,39,42-45,47,50H,1-9H3,(H,38,48)/p-2/b11-10-,15-12+,16-13-/t14-,18-,20+,24-,26+,31-,32-,34+,37+/m1/s1 C37H45NO13 -2 Marvin 26.1 7 2026-09-18 +CPD-21893 InChIKey JJOHNICSOMSGDB-UOPIZVOHSA-L Marvin 26.1 7 2026-09-18 +CPD-21894 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C37H45NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21894 InChI InChI=1S/C37H47NO12/c1-14-11-10-12-15(2)36(48)38-26-18(5)30(42)22-23(31(43)21(8)32(44)24(22)35(26)47)29(41)17(4)13-16(3)28(40)20(7)34(46)25(37(49)50-9)33(45)19(6)27(14)39/h10-14,16,19-20,25,27-28,33-34,39-40,43-46H,1-9H3,(H,38,48)/p-2/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,25-,27+,28-,33-,34-/m1/s1 C37H45NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21894 InChIKey GLAXBIHFMNSHDS-PZVRZMQLSA-L Marvin 26.1 7 2026-09-18 +CPD-21895 SMILE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1OC)C2=O C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-21895 InChI InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/p-2/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-21895 InChIKey MCAHMSDENAOJFZ-BVXDHVRPSA-L Marvin 26.1 7 2026-09-18 +CPD-21896 SMILE C[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C39H51NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21896 InChI InChI=1S/C39H51NO13/c1-16-12-11-13-38(9,49)35(46)21(6)28(42)19(4)29(43)22(7)36(47)39(10,50)14-17(2)32-26-24-25(30(44)20(5)33(26)52-15-51-32)31(45)27(40-37(16)48)18(3)34(24)53-23(8)41/h11-14,19,21-22,28-29,35-36,42-43,45-47,49-50H,15H2,1-10H3,(H,40,48)/b13-11-,16-12+,17-14-/t19-,21+,22+,28+,29+,35-,36+,38+,39+/m1/s1 C39H51NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21896 InChIKey AVGFSNGNDCSOAJ-KALBCGFASA-N Marvin 26.1 7 2026-09-18 +CPD-21897 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C39H51NO12 0 Marvin 26.1 7 2026-09-18 +CPD-21897 InChI InChI=1S/C39H51NO12/c1-16-12-11-13-17(2)38(48)40-28-19(4)36(52-24(9)41)25-26(33(28)46)32(45)22(7)35-27(25)34(50-15-51-35)18(3)14-39(10,49)37(47)23(8)31(44)21(6)30(43)20(5)29(16)42/h11-14,16,20-21,23,29-31,37,42-44,46-47,49H,15H2,1-10H3,(H,40,48)/b12-11-,17-13+,18-14-/t16-,20-,21-,23+,29+,30-,31+,37+,39+/m1/s1 C39H51NO12 0 Marvin 26.1 7 2026-09-18 +CPD-21897 InChIKey QIHHHBBJLJNMPM-MDEBSDSCSA-N Marvin 26.1 7 2026-09-18 +CPD-219 SMILE [NH3+]CCCC[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-219 InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-219 InChIKey KDXKERNSBIXSRK-RXMQYKEDSA-O Marvin 26.1 7 2026-09-18 +CPD-2190 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC C43H70O10 0 Marvin 26.1 7 2026-09-18 +CPD-2190 InChI InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H70O10 0 Marvin 26.1 7 2026-09-18 +CPD-2190 InChIKey ZRLAOEYZSKXGSL-RZRNQMRLSA-N Marvin 26.1 7 2026-09-18 +CPD-21900 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H45NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21900 InChI InChI=1S/C36H47NO11/c1-14-11-10-12-15(2)35(47)37-25-17(4)30(42)22-23(31(43)20(7)32(44)24(22)33(25)45)27(39)16(3)13-36(9,48)34(46)21(8)29(41)19(6)28(40)18(5)26(14)38/h10-14,18-19,21,26,28-29,34,38,40-41,43-44,46,48H,1-9H3,(H,37,47)/p-2/b11-10-,15-12+,16-13-/t14-,18-,19-,21+,26+,28-,29+,34+,36+/m1/s1 C36H45NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21900 InChIKey QYNZTRDCLZDYCC-CPJUCZEHSA-L Marvin 26.1 7 2026-09-18 +CPD-21904 SMILE CC1[C@H](O)[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C3=C4C(OCO3)=C(C)C(=O)c3c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)C1OC2=O)c(C)c(OC(C)=O)c43 C39H47NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21904 InChI InChI=1S/C39H47NO13/c1-15-11-10-12-39(9,49)36-21(7)31(45)26(38(48)53-36)29(43)19(5)28(42)16(2)13-17(3)33-25-23-24(30(44)20(6)34(25)51-14-50-33)32(46)27(40-37(15)47)18(4)35(23)52-22(8)41/h10-13,16,19,21,26,28-29,31,36,42-43,45-46,49H,14H2,1-9H3,(H,40,47)/b12-10-,15-11+,17-13-/t16-,19-,21?,26-,28-,29-,31+,36?,39+/m1/s1 C39H47NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21904 InChIKey JEUMZVNCPQDNEY-CMAAPBOLSA-N Marvin 26.1 7 2026-09-18 +CPD-21905 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c(OC)c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C38H48NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-21905 InChI InChI=1S/C38H49NO12/c1-15-12-11-13-16(2)37(48)39-27-19(5)31(43)23-24(35(27)47)34(46)22(8)36(50-9)25(23)30(42)18(4)14-17(3)29(41)21(7)33(45)26(38(49)51-10)32(44)20(6)28(15)40/h11-15,17,20-21,26,28-29,32-33,40-41,44-46H,1-10H3,(H,39,48)/p-1/b12-11-,16-13+,18-14-/t15-,17-,20-,21-,26-,28+,29-,32-,33-/m1/s1 C38H48NO12 -1 Marvin 26.1 7 2026-09-18 +CPD-21905 InChIKey ADYSLUVBNTYVHD-UZIDKVSJSA-M Marvin 26.1 7 2026-09-18 +CPD-21907 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H41NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21907 InChI InChI=1S/C34H43NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-19,27-28,30-31,38-39,41-44H,1-7H3,(H,35,37)/p-2/b10-8+,11-9-,16-12+/t14-,15-,17+,18+,19+,27-,28-,30+,31+/m0/s1 C34H41NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21907 InChIKey QESARTPORXKNRD-CTYJOEOASA-L Marvin 26.1 7 2026-09-18 +CPD-21908 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C34H44NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21908 InChI InChI=1S/C34H45NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-20,27-28,30-31,33,38-39,41-44H,1-7H3,(H,35,37)/p-1/b10-8+,11-9-,16-12+/t14-,15-,17+,18+,19+,20?,27-,28-,30+,31+,33?/m0/s1 C34H44NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21908 InChIKey YZDQREAOSSBUIO-YFFNHZJVSA-M Marvin 26.1 7 2026-09-18 +CPD-21909 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C34H41NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21909 InChI InChI=1S/C34H43NO9/c1-15-10-8-9-11-25(37)35-23-14-24(36)26-22(34(23)44)13-18(4)31(41)27(26)30(40)17(3)12-16(2)29(39)20(6)33(43)21(7)32(42)19(5)28(15)38/h8-16,19-21,28-29,32-33,38-39,41-43H,1-7H3,(H,35,37)/p-2/b10-8+,11-9-,17-12+/t15-,16-,19+,20+,21+,28-,29-,32+,33+/m0/s1 C34H41NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21909 InChIKey OQKAYVZGBFSDOR-WFXZMPFRSA-L Marvin 26.1 7 2026-09-18 +CPD-21911 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C37H45NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21911 InChI InChI=1S/C37H47NO12/c1-15-11-9-10-12-24(41)38-28-17(3)33(46)25-26(34(47)19(5)35(48)27(25)36(28)49)30(43)16(2)13-23(14-39)32(45)21(7)37(50-22(8)40)20(6)31(44)18(4)29(15)42/h9-13,15,18,20-21,23,29,31-32,37,39,42,44-45,47-48H,14H2,1-8H3,(H,38,41)/p-2/b11-9+,12-10-,16-13+/t15-,18+,20+,21+,23+,29-,31+,32+,37-/m0/s1 C37H45NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21911 InChIKey GNFSCULJDBTWJD-DPPVQPEDSA-L Marvin 26.1 7 2026-09-18 +CPD-21912 SMILE COC(=O)C(C)[C@H]1O[C@H]([C@H](C)[C@@H](O)[C@]1(C)O)[C@H]1[C@H](O)[C@H](C)[C@H](OC1=O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)c2cc(O)c(C)c(O)c2C1=O C37H46NO13 -1 Marvin 26.1 7 2026-09-18 +CPD-21912 InChI InChI=1S/C37H47NO13/c1-14(11-10-12-15(2)34(45)38-25-17(4)26(40)21-13-22(39)16(3)27(41)23(21)29(25)43)30-18(5)28(42)24(36(47)51-30)31-19(6)32(44)37(8,48)33(50-31)20(7)35(46)49-9/h10-14,18-20,24,28,30-33,39,41-42,44,48H,1-9H3,(H,38,45)/p-1/b11-10-,15-12+/t14-,18+,19+,20?,24-,28-,30-,31-,32-,33-,37+/m1/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-18 +CPD-21912 InChIKey UTGDCEGAJIBRFD-SAERYZRPSA-M Marvin 26.1 7 2026-09-18 +CPD-21913 SMILE COC(=O)C(\C)=C\C(C)(O)[C@@H]1OC(=O)C2=C[C@H](C)[C@H](O[C@@H]2[C@@H]1C)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)c2cc(O)c(C)c(O)c2C1=O C37H42NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-21913 InChI InChI=1S/C37H43NO11/c1-16(31-18(3)13-24-32(48-31)22(7)33(49-36(24)45)37(8,46)15-19(4)35(44)47-9)11-10-12-17(2)34(43)38-27-21(6)28(40)23-14-25(39)20(5)29(41)26(23)30(27)42/h10-16,18,22,31-33,39,41,46H,1-9H3,(H,38,43)/p-1/b11-10-,17-12+,19-15+/t16-,18+,22+,31-,32-,33-,37-/m1/s1 C37H42NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-21913 InChIKey APMCUXUWQINMKR-PEESCFGISA-M Marvin 26.1 7 2026-09-18 +CPD-21914 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(OC(C)=O)C(C)(OC)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1O C40H52NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-21914 InChI InChI=1S/C40H53NO15/c1-16-13-12-14-17(2)37(51)41-27-34(49)24-26(40(9,55-11)36(27)56-22(7)42)23(30(45)20(5)31(24)46)29(44)18(3)15-39(8,53)35(50)21(6)33(48)25(38(52)54-10)32(47)19(4)28(16)43/h12-16,19,21,25,28,32-33,35,43,45-48,50,53H,1-11H3,(H,41,51)/p-1/b13-12-,17-14+,18-15+/t16-,19-,21+,25-,28-,32-,33-,35-,39-,40?/m1/s1 C40H52NO15 -1 Marvin 26.1 7 2026-09-18 +CPD-21914 InChIKey SRCLPEMZDIGENJ-VTQZRTJZSA-M Marvin 26.1 7 2026-09-18 +CPD-21915 SMILE COC(=O)[C@H]1[C@H]2O[C@H](C(C)c3oc4c(C)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)c(O)c1C(=O)C(C)(O)C(=O)c3c41)[C@@](C)(O)[C@H](O)[C@H]2C C37H47NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21915 InChI InChI=1S/C37H47NO13/c1-13-11-10-12-14(2)34(45)38-23-15(3)27-19-20(26(23)41)31(43)36(7,47)32(44)21(19)29(50-27)18(6)33-37(8,48)30(42)17(5)28(51-33)22(35(46)49-9)25(40)16(4)24(13)39/h10-13,16-18,22,24-25,28,30,33,39-42,47-48H,1-9H3,(H,38,45)/b11-10-,14-12+/t13-,16-,17+,18?,22-,24-,25-,28+,30-,33-,36?,37+/m1/s1 C37H47NO13 0 Marvin 26.1 7 2026-09-18 +CPD-21915 InChIKey LFJYUMJUALTXBI-GFHQBMRKSA-N Marvin 26.1 7 2026-09-18 +CPD-21916 SMILE C[C@H]1[C@@H](O)[C@@H](C)[C@@H]2O[C@@H]1[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\[C@H]1C(=O)c3c(O)c(C)c(O)c4C(=O)[C@](C)(O)[C@H]5[C@H](C)[C@H](O[C@]1(C)C5(O)c34)[C@H]2C C36H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21916 InChI InChI=1S/C36H47NO10/c1-13-11-10-12-14(2)33(43)37-31-26(41)20-22-21(25(40)15(3)24(20)39)32(42)34(8,44)30-19(7)29(47-35(31,9)36(22,30)45)18(6)28-17(5)23(38)16(4)27(13)46-28/h10-13,16-19,23,27-31,38-40,44-45H,1-9H3,(H,37,43)/p-1/b11-10-,14-12+/t13-,16+,17-,18+,19-,23-,27-,28+,29-,30-,31+,34-,35+,36?/m1/s1 C36H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21916 InChIKey WMJXJEAVNOXXGC-BAHUOWDZSA-M Marvin 26.1 7 2026-09-18 +CPD-21917 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(Cl)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H44ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21917 InChI InChI=1S/C40H46ClNO9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19H2,1-7H3,(H,42,51)/p-2/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 C40H44ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21917 InChIKey AXEGRHYJHHPVDH-UMKVKWLOSA-L Marvin 26.1 7 2026-09-18 +CPD-21918 SMILE CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 C32H48O10 0 Marvin 26.1 7 2026-09-18 +CPD-21918 InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1 C32H48O10 0 Marvin 26.1 7 2026-09-18 +CPD-21918 InChIKey REAZZDPREXHWNV-BUNNSNHRSA-N Marvin 26.1 7 2026-09-18 +CPD-21919 SMILE CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br C32H47BrO10 0 Marvin 26.1 7 2026-09-18 +CPD-21919 InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1 C32H47BrO10 0 Marvin 26.1 7 2026-09-18 +CPD-21919 InChIKey RHJPBGWFGOAEID-FAXOFGCBSA-N Marvin 26.1 7 2026-09-18 +CPD-21920 SMILE CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C([O-])=O)c1cc(O)ccc1Br C21H30BrO8 -1 Marvin 26.1 7 2026-09-18 +CPD-21920 InChI InChI=1S/C21H31BrO8/c1-11(5-8-18(29-4)15-9-14(24)6-7-16(15)22)20(12(2)21(27)28)30-19(26)10-17(25)13(3)23/h6-7,9,11-13,17-18,20,23-25H,5,8,10H2,1-4H3,(H,27,28)/p-1/t11-,12+,13+,17+,18-,20+/m0/s1 C21H30BrO8 -1 Marvin 26.1 7 2026-09-18 +CPD-21920 InChIKey ZMDNPAXGEYVRDA-WVQPDWTRSA-M Marvin 26.1 7 2026-09-18 +CPD-21921 SMILE CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C([O-])=O)c1cccc(O)c1 C21H31O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21921 InChI InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/p-1/t12-,13+,14+,17+,18-,20+/m0/s1 C21H31O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21921 InChIKey SDQFZZGLPYJDFO-IKZAZAHWSA-M Marvin 26.1 7 2026-09-18 +CPD-21922 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H45NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21922 InChI InChI=1S/C40H47NO9/c1-21-11-9-8-10-12-24(4)40(50)41-30-19-33(45)34-29(39(30)49)18-27(7)38(48)35(34)37(47)26(6)17-25(5)36(46)23(3)14-16-28(42)15-13-22(2)32(44)20-31(21)43/h8-14,16-19,21,23,25,28,31,36,42-43,46,48H,15,20H2,1-7H3,(H,41,50)/p-2/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,31-,36-/m0/s1 C40H45NO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21922 InChIKey IFFKOSSIDVBUOW-RFMJUQBQSA-L Marvin 26.1 7 2026-09-18 +CPD-21923 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C40H48NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21923 InChI InChI=1S/C40H49NO10/c1-20-11-9-8-10-12-23(4)40(51)41-28-18-31(45)32-33(37(48)26(7)38(49)34(32)39(28)50)36(47)25(6)17-24(5)35(46)22(3)14-16-27(42)15-13-21(2)30(44)19-29(20)43/h8-14,16-18,20,22,24,26-27,29,35,38,42-43,46,48-49H,15,19H2,1-7H3,(H,41,51)/p-1/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,26?,27-,29-,35-,38?/m0/s1 C40H48NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-21923 InChIKey PSNWZDLWAQOJPU-AOWOKWRISA-M Marvin 26.1 7 2026-09-18 +CPD-21924 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C([O-])C(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C39H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21924 InChI InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47,50H,15,19H2,1-6H3,(H,40,44)/p-2/b8-7-,11-9+,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,34-/m0/s1 C39H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21924 InChIKey ODRXJBTZWPWLEA-LJEDEYOISA-L Marvin 26.1 7 2026-09-18 +CPD-21925 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(Cl)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C39H42ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21925 InChI InChI=1S/C39H44ClNO9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19H2,1-6H3,(H,41,45)/p-2/b8-7-,11-9+,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,35-/m0/s1 C39H42ClNO9 -2 Marvin 26.1 7 2026-09-18 +CPD-21925 InChIKey PGLCKEFYXCGUGA-HVALYDBYSA-L Marvin 26.1 7 2026-09-18 +CPD-21926 SMILE COC(=O)C(CC1=C2\N=C(\[O-])/C(/C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O)N=C(C)[O-] C46H53N2O12 -3 Marvin 26.1 7 2026-09-18 +CPD-21926 InChI InChI=1S/C46H56N2O12/c1-23-13-11-10-12-14-26(4)45(58)48-39-33(21-34(46(59)60-9)47-30(8)49)43(56)37-32(44(39)57)20-29(7)42(55)38(37)41(54)28(6)19-27(5)40(53)25(3)16-18-31(50)17-15-24(2)36(52)22-35(23)51/h10-16,18-20,23,25,27,31,34-35,40,50-51,53,55H,17,21-22H2,1-9H3,(H,47,49)(H,48,58)/p-3/b12-10-,13-11+,18-16+,24-15+,26-14-,28-19+/t23-,25-,27-,31-,34?,35-,40-/m0/s1 C46H53N2O12 -3 Marvin 26.1 7 2026-09-18 +CPD-21926 InChIKey DBUUKQFIQPYKHQ-YMXWPPIMSA-K Marvin 26.1 7 2026-09-18 +CPD-21927 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(C[C@H](N=C(C)[O-])C([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C45H50N2O12 -4 Marvin 26.1 7 2026-09-18 +CPD-21927 InChI InChI=1S/C45H54N2O12/c1-22-12-10-9-11-13-25(4)44(57)47-38-32(20-33(45(58)59)46-29(8)48)42(55)36-31(43(38)56)19-28(7)41(54)37(36)40(53)27(6)18-26(5)39(52)24(3)15-17-30(49)16-14-23(2)35(51)21-34(22)50/h9-15,17-19,22,24,26,30,33-34,39,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/p-4/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,33-,34-,39-/m0/s1 C45H50N2O12 -4 Marvin 26.1 7 2026-09-18 +CPD-21927 InChIKey MIBDVEGTNAHMJJ-CDFLJSJASA-J Marvin 26.1 7 2026-09-18 +CPD-21928 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(C[C@H](N=C(C)[O-])C([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C44H48N2O12 -4 Marvin 26.1 7 2026-09-18 +CPD-21928 InChI InChI=1S/C44H52N2O12/c1-22-12-10-8-9-11-13-35(51)46-38-31(20-32(44(57)58)45-28(7)47)42(55)36-30(43(38)56)19-27(6)41(54)37(36)40(53)26(5)18-25(4)39(52)24(3)15-17-29(48)16-14-23(2)34(50)21-33(22)49/h8-15,17-19,22,24-25,29,32-33,39,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/p-4/b9-8-,12-10+,13-11-,17-15+,23-14+,26-18+/t22-,24-,25-,29-,32-,33-,39-/m0/s1 C44H48N2O12 -4 Marvin 26.1 7 2026-09-18 +CPD-21928 InChIKey REJCNFALXGOYCP-LPRQVHFZSA-J Marvin 26.1 7 2026-09-18 +CPD-21929 SMILE COC(=O)[C@H](CC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O)N=C(C)[O-] C45H51N2O12 -3 Marvin 26.1 7 2026-09-18 +CPD-21929 InChI InChI=1S/C45H54N2O12/c1-23-13-11-9-10-12-14-36(52)47-39-32(21-33(45(58)59-8)46-29(7)48)43(56)37-31(44(39)57)20-28(6)42(55)38(37)41(54)27(5)19-26(4)40(53)25(3)16-18-30(49)17-15-24(2)35(51)22-34(23)50/h9-16,18-20,23,25-26,30,33-34,40,49-50,53,55H,17,21-22H2,1-8H3,(H,46,48)(H,47,52)/p-3/b10-9-,13-11+,14-12-,18-16+,24-15+,27-19+/t23-,25-,26-,30-,33-,34-,40-/m0/s1 C45H51N2O12 -3 Marvin 26.1 7 2026-09-18 +CPD-21929 InChIKey BXEIHCOVVQKNLH-SDYWITDGSA-K Marvin 26.1 7 2026-09-18 +CPD-21930 SMILE COC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O C40H45NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21930 InChI InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/p-2/b9-8-,12-10+,13-11-,17-15+,22-14+,25-18+/t21-,23-,24-,27-,29-,35-/m0/s1 C40H45NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21930 InChIKey LTHCNGAEDWPRCS-WSZSHKSRSA-L Marvin 26.1 7 2026-09-18 +CPD-21931 SMILE CSC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O C40H45NO9S -2 Marvin 26.1 7 2026-09-18 +CPD-21931 InChI InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/p-2/b9-8-,12-10+,13-11-,17-15+,22-14+,25-18+/t21-,23-,24-,27-,29-,35-/m0/s1 C40H45NO9S -2 Marvin 26.1 7 2026-09-18 +CPD-21931 InChIKey POAHCCMNKFMDNG-WSZSHKSRSA-L Marvin 26.1 7 2026-09-18 +CPD-21932 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=C(Cl)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H42ClNO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21932 InChI InChI=1S/C39H44ClNO10/c1-19-11-9-7-8-10-12-28(45)41-33-32(40)38(50)29-30(36(48)24(6)37(49)31(29)39(33)51)35(47)23(5)17-22(4)34(46)21(3)14-16-25(42)15-13-20(2)27(44)18-26(19)43/h7-14,16-17,19,21-22,25-26,34,42-43,46,48-49H,15,18H2,1-6H3,(H,41,45)/p-2/b8-7+,11-9-,12-10-,16-14+,20-13+,23-17+/t19-,21-,22-,25+,26-,34-/m0/s1 C39H42ClNO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21932 InChIKey GECNGYXICRFQIS-VFKWKFDASA-L Marvin 26.1 7 2026-09-18 +CPD-21933 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=C([O-])C(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H43NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21933 InChI InChI=1S/C39H45NO11/c1-19-11-9-7-8-10-12-28(44)40-32-37(49)31-29(38(50)39(32)51)30(35(47)24(6)36(31)48)34(46)23(5)17-22(4)33(45)21(3)14-16-25(41)15-13-20(2)27(43)18-26(19)42/h7-14,16-17,19,21-22,25-26,33,41-42,45,47-48,51H,15,18H2,1-6H3,(H,40,44)/p-2/b8-7+,11-9-,12-10-,16-14+,20-13+,23-17+/t19-,21-,22-,25+,26-,33-/m0/s1 C39H43NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21933 InChIKey PPMONBLOIUELRU-PFEGTFBZSA-L Marvin 26.1 7 2026-09-18 +CPD-21934 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21934 InChI InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-31(45)40-27-18-30(44)32-33(37(48)25(6)38(49)34(32)39(27)50)36(47)24(5)17-23(4)35(46)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,35,41-42,46,48-49H,15,19H2,1-6H3,(H,40,45)/p-2/b8-7+,11-9-,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26+,28-,35-/m0/s1 C39H43NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-21934 InChIKey OSDVWBPBFZCVLQ-BOMJGPDKSA-L Marvin 26.1 7 2026-09-18 +CPD-21935 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21935 InChI InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/p-1/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-21935 InChIKey OPQNCARIZFLNLF-JBHFWYGFSA-M Marvin 26.1 7 2026-09-18 +CPD-21936 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21936 InChI InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 C25H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21936 InChIKey YGIOUPVSUFMGBC-DTHPZREMSA-N Marvin 26.1 7 2026-09-18 +CPD-21937 SMILE C[C@@H](\C=C\C=C(\C)/C(/[O-])=N/C1=CC(=O)c2cc(O)c(C)c(O)c2C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C33H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-21937 InChI InChI=1S/C33H43NO9/c1-15(27(37)19(5)28(38)20(6)31-18(4)25-11-12-33(7,42-25)43-31)9-8-10-16(2)32(41)34-22-14-24(36)21-13-23(35)17(3)29(39)26(21)30(22)40/h8-10,13-15,18-20,25,27-28,31,35,37-39H,11-12H2,1-7H3,(H,34,41)/p-1/b9-8+,16-10-/t15-,18+,19+,20+,25-,27-,28+,31+,33-/m0/s1 C33H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-21937 InChIKey RRHNEUNNHGSOGZ-XNAUDBNZSA-M Marvin 26.1 7 2026-09-18 +CPD-21938 SMILE C[C@@H](\C=C\C=C(\C)/C(/[O-])=N/C1=CC(=O)c2c(C([O-])=O)c(O)c(C)c(O)c2C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C34H41NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21938 InChI InChI=1S/C34H43NO11/c1-14(26(37)17(4)27(38)19(6)31-16(3)22-11-12-34(7,45-22)46-31)9-8-10-15(2)32(42)35-20-13-21(36)23-24(30(20)41)28(39)18(5)29(40)25(23)33(43)44/h8-10,13-14,16-17,19,22,26-27,31,37-40H,11-12H2,1-7H3,(H,35,42)(H,43,44)/p-2/b9-8+,15-10-/t14-,16+,17+,19+,22-,26-,27+,31+,34-/m0/s1 C34H41NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-21938 InChIKey KSQQXAPHRYWPPL-DMAGIEAQSA-L Marvin 26.1 7 2026-09-18 +CPD-21939 SMILE C[C@@H](\C=C\C=C(\C)C(O)=N)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C22H37NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21939 InChI InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/b8-7+,13-9-/t12-,14+,15+,16+,17-,18-,19+,20+,22-/m0/s1 C22H37NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21939 InChIKey GRVRRAOIXXYICO-XVBWCICRSA-N Marvin 26.1 7 2026-09-18 +CPD-21940 SMILE C[C@@H](\C=C\C=C(\CO)C([O-])=N)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C22H36NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-21940 InChI InChI=1S/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/p-1/b7-6+,16-8-/t12-,13+,14+,15+,17-,18-,19+,20+,22-/m0/s1 C22H36NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-21940 InChIKey QWSYKJZSJYRUSS-RGQYTZIJSA-M Marvin 26.1 7 2026-09-18 +CPD-21941 SMILE Cc1c(O)cc2C(=O)C=CC(=O)c2c1O C11H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-21941 InChI InChI=1S/C11H8O4/c1-5-9(14)4-6-7(12)2-3-8(13)10(6)11(5)15/h2-4,14-15H,1H3 C11H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-21941 InChIKey RGDSQYUDRQKAPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21942 SMILE Cc1c(O)cc2C(=O)C=C([O-])C(=O)c2c1O C11H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21942 InChI InChI=1S/C11H8O5/c1-4-6(12)2-5-7(13)3-8(14)11(16)9(5)10(4)15/h2-3,12,14-15H,1H3/p-1 C11H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-21942 InChIKey DVEXZXAMOKCYGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-21943 SMILE C[C@H]1\C=C\C=C(\CO)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21943 InChI InChI=1S/C35H45NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,14,16-18,21,27,29-31,37-38,40,42-46H,12-13H2,1-6H3,(H,36,48)/p-2/b8-7+,15-10+,20-9-/t14-,16+,17+,18-,21+,27-,29+,30-,31+/m0/s1 C35H43NO12 -2 Marvin 26.1 7 2026-09-18 +CPD-21943 InChIKey IAOQDOADNPZWMS-BQGKYDTKSA-L Marvin 26.1 7 2026-09-18 +CPD-21945 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(CCN=C(C)[O-])C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C44H51N2O10 -3 Marvin 26.1 7 2026-09-18 +CPD-21945 InChI InChI=1S/C44H54N2O10/c1-23-12-10-9-11-13-26(4)44(56)46-38-32(18-19-45-30(8)47)42(54)36-33(43(38)55)21-29(7)41(53)37(36)40(52)28(6)20-27(5)39(51)25(3)15-17-31(48)16-14-24(2)35(50)22-34(23)49/h9-15,17,20-21,23,25,27,31,34,39,48-49,51,53H,16,18-19,22H2,1-8H3,(H,45,47)(H,46,56)/p-3/b11-9-,12-10+,17-15+,24-14+,26-13-,28-20+/t23-,25-,27-,31-,34-,39-/m0/s1 C44H51N2O10 -3 Marvin 26.1 7 2026-09-18 +CPD-21945 InChIKey CHIKDPVEPHBPNF-ZCPMADPISA-K Marvin 26.1 7 2026-09-18 +CPD-21946 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(CCN=C(C)[O-])C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C43H49N2O10 -3 Marvin 26.1 7 2026-09-18 +CPD-21946 InChI InChI=1S/C43H52N2O10/c1-23-12-10-8-9-11-13-35(50)45-38-31(18-19-44-29(7)46)42(54)36-32(43(38)55)21-28(6)41(53)37(36)40(52)27(5)20-26(4)39(51)25(3)15-17-30(47)16-14-24(2)34(49)22-33(23)48/h8-15,17,20-21,23,25-26,30,33,39,47-48,51,53H,16,18-19,22H2,1-7H3,(H,44,46)(H,45,50)/p-3/b9-8-,12-10+,13-11-,17-15+,24-14+,27-20+/t23-,25-,26-,30-,33-,39-/m0/s1 C43H49N2O10 -3 Marvin 26.1 7 2026-09-18 +CPD-21946 InChIKey XACZBMXLGMJGCG-ZXPHLAJLSA-K Marvin 26.1 7 2026-09-18 +CPD-21947 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(N)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H46N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-21947 InChI InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/p-2/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 C40H46N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-21947 InChIKey JUWFHSXVGJIUPA-UMKVKWLOSA-L Marvin 26.1 7 2026-09-18 +CPD-21948 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(SCC([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C42H46NO11S -3 Marvin 26.1 7 2026-09-18 +CPD-21948 InChI InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/p-3/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,30-,36-/m0/s1 C42H46NO11S -3 Marvin 26.1 7 2026-09-18 +CPD-21948 InChIKey ABYOOPVZTWKBKI-ZLQLBYQISA-K Marvin 26.1 7 2026-09-18 +CPD-21950 SMILE COc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-18 +CPD-21950 InChI InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-18 +CPD-21950 InChIKey WBZPEZUBVIAKKS-UJPOAAIJSA-N Marvin 26.1 7 2026-09-18 +CPD-21955 SMILE CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OC(=O)CC(C)C C22H38O13 0 Marvin 26.1 7 2026-09-18 +CPD-21955 InChI InChI=1S/C22H38O13/c1-10(2)5-14(26)32-18-13(8-24)31-21(17(29)19(18)33-15(27)6-11(3)4)35-22(9-25)20(30)16(28)12(7-23)34-22/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3/t12-,13-,16-,17-,18-,19-,20+,21-,22+/m1/s1 C22H38O13 0 Marvin 26.1 7 2026-09-18 +CPD-21955 InChIKey KKWBWWBKDSKQBN-POETZREFSA-N Marvin 26.1 7 2026-09-18 +CPD-21956 SMILE CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C C45H74O11 0 Marvin 26.1 7 2026-09-18 +CPD-21956 InChI 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InChI InChI=1S/C14H17N3O6/c15-7-3-17-8-1-5(13(20)21)2-9(18)10(8)6(4-23-14(16)22)11(17)12(7)19/h1-2,6-7,11-12,18-19H,3-4,15H2,(H2,16,22)(H,20,21)/p-1/t6-,7+,11?,12-/m1/s1 C14H16N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21967 InChIKey YJWMFHPNMJTZFU-JDTWIBPHSA-M Marvin 26.1 7 2026-09-18 +CPD-21969 SMILE [NH3+][C@H]1CN2C([C@@H]1O)[C@@H](CO)c1c2cc(cc1O)C([O-])=O C13H16N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-21969 InChI InChI=1S/C13H16N2O5/c14-7-3-15-8-1-5(13(19)20)2-9(17)10(8)6(4-16)11(15)12(7)18/h1-2,6-7,11-12,16-18H,3-4,14H2,(H,19,20)/t6-,7-,11?,12+/m0/s1 C13H16N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-21969 InChIKey NGLOHHUMABKRDH-FMBBAJRWSA-N Marvin 26.1 7 2026-09-18 +CPD-21970 SMILE [NH3+][C@H]1CN2C([C@@H]1O)[C@@H](COC([O-])=N)c1c2cc(cc1O)C([O-])=O C14H16N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21970 InChI InChI=1S/C14H17N3O6/c15-7-3-17-8-1-5(13(20)21)2-9(18)10(8)6(4-23-14(16)22)11(17)12(7)19/h1-2,6-7,11-12,18-19H,3-4,15H2,(H2,16,22)(H,20,21)/p-1/t6-,7-,11?,12+/m0/s1 C14H16N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-21970 InChIKey YJWMFHPNMJTZFU-FMBBAJRWSA-M Marvin 26.1 7 2026-09-18 +CPD-21971 SMILE CO[C@@H]1CC([O-])=NC2=CC(=O)C=C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)C2=O C36H46N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-21971 InChI InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/p-2/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C36H46N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-21971 InChIKey WWUVMHRJRCRFSL-UOZMSBJPSA-L Marvin 26.1 7 2026-09-18 +CPD-21972 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c2O C36H49N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21972 InChI InChI=1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/p-1/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C36H49N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-21972 InChIKey VVJDHJZQBGWPEQ-UOZMSBJPSA-M Marvin 26.1 7 2026-09-18 +CPD-21973 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c2 C36H49N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21973 InChI InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39,41H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,40)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,31-,32-,34-/m0/s1 C36H49N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21973 InChIKey WACCDLYIHBADOZ-KOPFIVEKSA-M Marvin 26.1 7 2026-09-18 +CPD-21974 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])CC(C)C)c2 C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21974 InChI InChI=1S/C34H48N2O7/c1-22(2)17-31(38)35-25(5)34(41)43-30-16-11-9-7-8-10-15-29(42-6)21-32(39)36-27-18-26(19-28(37)20-27)14-12-13-23(3)33(40)24(30)4/h7-11,13,15,18-20,22,24-25,29-30,33,37,40H,12,14,16-17,21H2,1-6H3,(H,35,38)(H,36,39)/p-1/b8-7+,11-9+,15-10+,23-13-/t24-,25+,29-,30-,33-/m0/s1 C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-21974 InChIKey JPHBJDDGVQSIGJ-SDTWVATMSA-M Marvin 26.1 7 2026-09-18 +CPD-21975 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c1SCC([O-])=[NH+]c1c2 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-21975 InChI InChI=1S/C38H51N3O7S/c1-24-14-13-17-28-20-29(21-31-36(28)49-23-34(43)41-31)40-33(42)22-30(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,25-27,30,32,35,44H,8-10,13,15-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,35-/m0/s1 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-21975 InChIKey BBFVITYLYUBERZ-YBGWSFHOSA-M Marvin 26.1 7 2026-09-18 +CPD-21976 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c1scnc1c2 C37H48N3O6S -1 Marvin 26.1 7 2026-09-18 +CPD-21976 InChI InChI=1S/C37H49N3O6S/c1-24-14-13-17-28-20-29(21-31-35(28)47-23-38-31)40-33(41)22-30(45-4)18-11-6-5-7-12-19-32(25(2)34(24)42)46-37(44)26(3)39-36(43)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,23,25-27,30,32,34,42H,8-10,13,15-17,19,22H2,1-4H3,(H,39,43)(H,40,41)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,34-/m0/s1 C37H48N3O6S -1 Marvin 26.1 7 2026-09-18 +CPD-21976 InChIKey IUWNNILBVCYWQD-UTYCTNCUSA-M Marvin 26.1 7 2026-09-18 +CPD-21977 SMILE C[C@H]1[C@@H](O)C\C=C\C=C\C=C\[C@H](O)CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@@H]1O)c2 C25H33NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21977 InChI InChI=1S/C25H33NO5/c1-17-9-8-10-19-13-20(15-22(28)14-19)26-24(30)16-21(27)11-6-4-3-5-7-12-23(29)18(2)25(17)31/h3-7,9,11,13-15,18,21,23,25,27-29,31H,8,10,12,16H2,1-2H3,(H,26,30)/b4-3+,7-5+,11-6+,17-9-/t18-,21-,23-,25-/m0/s1 C25H33NO5 0 Marvin 26.1 7 2026-09-18 +CPD-21977 InChIKey KXWDPYXMNSFEBO-OOQGWFPMSA-N Marvin 26.1 7 2026-09-18 +CPD-21978 SMILE C=CCc1ccc2OCOc2c1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-21978 InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 C10H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-21978 InChIKey ZMQAAUBTXCXRIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21979 SMILE C[NH2+]C(C)Cc1ccc2OCOc2c1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +CPD-21979 InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +CPD-21979 InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-21980 SMILE COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1 C32H38O12 0 Marvin 26.1 7 2026-09-18 +CPD-21980 InChI InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3 C32H38O12 0 Marvin 26.1 7 2026-09-18 +CPD-21980 InChIKey FITCDKVKQIBVRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21981 SMILE COc1cc(\C=C\CO)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1 C31H36O11 0 Marvin 26.1 7 2026-09-18 +CPD-21981 InChI InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+ C31H36O11 0 Marvin 26.1 7 2026-09-18 +CPD-21981 InChIKey LCXGTSCVCJANHX-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +CPD-21982 SMILE COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1 C31H36O11 0 Marvin 26.1 7 2026-09-18 +CPD-21982 InChI InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 C31H36O11 0 Marvin 26.1 7 2026-09-18 +CPD-21982 InChIKey DVTIDVKFFJRCAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21983 SMILE C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21983 InChI InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1 C11H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-21983 InChIKey ZMELGIPFIBWPHX-GMLQCYRESA-N Marvin 26.1 7 2026-09-18 +CPD-21985 SMILE COc1cc2[C@H]3Cc4ccc(OC)c(OC)c4CN3CCc2cc1O C20H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21985 InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-21985 InChIKey BMCZTYDZHNTKPR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +CPD-21986 SMILE CC(CCO)CCCC(C)(C)O C10H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-21986 InChI InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 C10H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-21986 InChIKey FPCCDPXRNNVUOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-21987 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC[C@H](O)C1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-21987 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27,38,41H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+/t38-/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-21987 InChIKey KOTBWDXNYNTNIY-MAUNZTJLSA-N Marvin 26.1 7 2026-09-18 +CPD-21988 SMILE O[C@H]1CC[NH+]2C[C@H]3C[C@@H](CN4C=CC(=O)CC34)C2C1 C15H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21988 InChI InChI=1S/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/p+1/t10-,11+,13-,14?,15?/m0/s1 C15H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-21988 InChIKey WADQXAAHRPKPQW-XIPKSVHMSA-O Marvin 26.1 7 2026-09-18 +CPD-21989 SMILE COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H24NO3 1 Marvin 26.1 7 2026-09-18 +CPD-21989 InChI InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H24NO3 1 Marvin 26.1 7 2026-09-18 +CPD-21989 InChIKey RBOXVHNMENFORY-DNJOTXNNSA-O Marvin 26.1 7 2026-09-18 +CPD-21990 SMILE [NH3+][C@@H](COC(=O)CCC([O-])=O)C([O-])=O C7H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-21990 InChI InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1 C7H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-21990 InChIKey ZAHSBRLHJRVFAU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-21992 SMILE [NH3+][C@@H](Cn1cncn1)C([O-])=O C5H8N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-21992 InChI InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)/t4-/m0/s1 C5H8N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-21992 InChIKey XVWFTOJHOHJIMQ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-21994 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-18 +CPD-21994 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-18 +CPD-21994 InChIKey ZJVVOYPTFQEGPH-AUTSUKAISA-N Marvin 26.1 7 2026-09-18 +CPD-21997 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)C(O)\C=C\CCCCCCCCCCCCC C42H82NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21997 InChI InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/p-1/b36-34+/t39-,40?,41?/m0/s1 C42H82NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21997 InChIKey WAYLDHLWVYQNSQ-PKPYTYOASA-M Marvin 26.1 7 2026-09-18 +CPD-21998 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)[C@H](O)\C=C\[C@H](O)CCCCCCCCCCCC C42H82NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-21998 InChI InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(47)42(48)43-39(37-44)40(46)36-35-38(45)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38-41,44-47H,3-34,37H2,1-2H3,(H,43,48)/p-1/b36-35+/t38-,39+,40-,41?/m1/s1 C42H82NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-21998 InChIKey GBGUSZWBYGKEBA-LIBUACOKSA-M Marvin 26.1 7 2026-09-18 +CPD-21999 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)CC[C@H](O)CCCCCCCCCCCC C42H84NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21999 InChI InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(47)43-40(38-44)41(46)37-36-39(45)34-32-30-28-26-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/p-1/t39-,40+,41-/m1/s1 C42H84NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-21999 InChIKey MRQKFXGELAJHMT-RJBDQUNGSA-M Marvin 26.1 7 2026-09-18 +CPD-22 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C36H47N7O20P -5 Marvin 26.1 7 2026-09-18 +CPD-22 InChI InChI=1S/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/p-5/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H47N7O20P -5 Marvin 26.1 7 2026-09-18 +CPD-22 InChIKey ZACHBVVMSPINJQ-XVKAKHOPSA-I Marvin 26.1 7 2026-09-18 +CPD-220 SMILE NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-220 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-220 InChIKey ODKSFYDXXFIFQN-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 +CPD-22000 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H125NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22000 InChI InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1 C66H125NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22000 InChIKey CJKGLEVYDCRGBX-FQYIUYQHSA-N Marvin 26.1 7 2026-09-18 +CPD-22001 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H124NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22001 InChI InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/p-1/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1 C66H124NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22001 InChIKey ZGBFGAHZKZQSLG-UMCOJZBLSA-M Marvin 26.1 7 2026-09-18 +CPD-22002 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H126NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22002 InChI InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/p-1/b13-11-,31-17-/t62-,63+,66-/m0/s1 C66H126NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22002 InChIKey GCDXVKZXCQGDHC-BLCQCPAESA-M Marvin 26.1 7 2026-09-18 +CPD-22003 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22003 InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22003 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 +CPD-22004 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22004 InChI InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t37-,38-,42-,43-,44+,48-/m1/s1 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22004 InChIKey NTFBHMWCTYUQPR-LAOISBJJSA-I Marvin 26.1 7 2026-09-18 +CPD-22005 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22005 InChI InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22005 InChIKey BGWXEUDZICRUBP-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 +CPD-22006 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22006 InChI InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22006 InChIKey IAMWJUVDPJPLLO-UPCCKGTFSA-I Marvin 26.1 7 2026-09-18 +CPD-22007 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22007 InChI InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22007 InChIKey QKSUSCCLLRTYKE-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 +CPD-22008 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22008 InChI InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22008 InChIKey ZNUFFDLELVUGGI-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 +CPD-22009 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22009 InChI InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t39-,40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22009 InChIKey OOHJFDLXKWKOIL-YRELWKTGSA-I Marvin 26.1 7 2026-09-18 +CPD-22010 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22010 InChI InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22010 InChIKey LXCAGLOJPFZAKV-OGGZNINVSA-I Marvin 26.1 7 2026-09-18 +CPD-22011 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22011 InChI InChI=1S/C53H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h40-42,46-48,52,63-64H,4-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22011 InChIKey XHVPDLOCYYOASO-YQUCNGBHSA-I Marvin 26.1 7 2026-09-18 +CPD-22012 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22012 InChI InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22012 InChIKey VVJMBDPTYGWBEY-YQUCNGBHSA-I Marvin 26.1 7 2026-09-18 +CPD-22013 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22013 InChI InChI=1S/C53H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-42,46-48,52,61,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t41-,42-,46-,47-,48+,52-/m1/s1 C53H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22013 InChIKey DAQOPFRAJRHHOS-VKXZVCCPSA-I Marvin 26.1 7 2026-09-18 +CPD-22014 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22014 InChI InChI=1S/C53H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h32-33,40-42,46-48,52,63-64H,4-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22014 InChIKey MOCACKOSRPEEEY-SCJKEYIZSA-I Marvin 26.1 7 2026-09-18 +CPD-22015 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22015 InChI InChI=1S/C55H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h42-44,48-50,54,65-66H,4-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/t44-,48-,49-,50+,54-/m1/s1 C55H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22015 InChIKey FGDUDLRWTNLBRV-GQISVJILSA-I Marvin 26.1 7 2026-09-18 +CPD-22016 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22016 InChI InChI=1S/C55H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h41-42,44,48-50,54,66-67H,4-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/t44-,48-,49-,50+,54-/m1/s1 C55H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22016 InChIKey GPWUMVPHNMYCSV-GQISVJILSA-I Marvin 26.1 7 2026-09-18 +CPD-22017 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22017 InChI InChI=1S/C55H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h41-44,48-50,54,63,66-67H,4-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/t43-,44-,48-,49-,50+,54-/m1/s1 C55H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22017 InChIKey VCZBLXDGOANUID-GFTAPZNASA-I Marvin 26.1 7 2026-09-18 +CPD-22018 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22018 InChI InChI=1S/C55H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h34-35,42-44,48-50,54,65-66H,4-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22018 InChIKey DQTHNUNUDLADDL-CBDPZSJASA-I Marvin 26.1 7 2026-09-18 +CPD-22019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C36H71O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22019 InChI InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)/p-1 C36H71O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22019 InChIKey LRKATBAZQAWAGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-2202 SMILE C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-2202 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14+,15+,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-2202 InChIKey WTQYWNWRJNXDEG-RBZJEDDUSA-O Marvin 26.1 7 2026-09-18 +CPD-22020 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H101N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22020 InChI InChI=1S/C57H106N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h44-46,50-52,56,67-68H,4-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/t46-,50-,51-,52+,56-/m1/s1 C57H101N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22020 InChIKey ZAVJMWAMAIAVEU-OEDQROETSA-I Marvin 26.1 7 2026-09-18 +CPD-22021 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H99N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22021 InChI InChI=1S/C57H104N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h43-44,46,50-52,56,68-69H,4-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/t46-,50-,51-,52+,56-/m1/s1 C57H99N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22021 InChIKey ZNYSZTGBDULOOU-OEDQROETSA-I Marvin 26.1 7 2026-09-18 +CPD-22022 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H101N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22022 InChI InChI=1S/C57H106N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h43-46,50-52,56,65,68-69H,4-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/t45-,46-,50-,51-,52+,56-/m1/s1 C57H101N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22022 InChIKey VGSGXFXURMTRJX-AIPYJIRVSA-I Marvin 26.1 7 2026-09-18 +CPD-22023 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H99N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22023 InChI InChI=1S/C57H104N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h36-37,44-46,50-52,56,67-68H,4-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H99N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22023 InChIKey UJQYVFDCDLWGBK-GKHXNZMSSA-I Marvin 26.1 7 2026-09-18 +CPD-22024 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C30H59O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22024 InChI InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1 C30H59O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22024 InChIKey IRPZBVZGZKVXHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22025 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22025 InChI InChI=1S/C51H94N7O18P3S/c1-51(2,37-73-79(70,71)76-78(68,69)72-36-40-45(75-77(65,66)67)44(62)50(74-40)58-39-57-43-47(52)55-38-56-48(43)58)46(63)49(64)54-32-31-41(60)53-33-35-80-42(61)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-59/h38-40,44-46,50,59,62-63H,3-37H2,1-2H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22025 InChIKey XYMKIFNMGQYZCN-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 +CPD-22026 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H95NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22026 InChI InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1 C48H95NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22026 InChIKey KSVODRGOBYCXKF-HFBOQBPWSA-N Marvin 26.1 7 2026-09-18 +CPD-22027 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO3 1 Marvin 26.1 7 2026-09-18 +CPD-22027 InChI InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/p+1/b14-13+/t16-,17+,18-/m1/s1 C18H38NO3 1 Marvin 26.1 7 2026-09-18 +CPD-22027 InChIKey LUZYTSCABOWJAC-FUXYQIOVSA-O Marvin 26.1 7 2026-09-18 +CPD-22028 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H94NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22028 InChI InChI=1S/C48H95NO5/c1-2-3-4-5-6-7-27-30-33-36-39-45(52)41-42-47(53)46(44-51)49-48(54)40-37-34-31-28-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-29-32-35-38-43-50/h41-42,45-47,50-53H,2-40,43-44H2,1H3,(H,49,54)/p-1/b42-41+/t45-,46+,47-/m1/s1 C48H94NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22028 InChIKey QLQOFLVTEGHRHA-VLZBYBDGSA-M Marvin 26.1 7 2026-09-18 +CPD-22029 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H96NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22029 InChI InChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/p-1/t45-,46+,48-/m0/s1 C48H96NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22029 InChIKey XCTXKJISGYZHIJ-QSYYFJFSSA-M Marvin 26.1 7 2026-09-18 +CPD-22030 SMILE [NH3+]Cc1cc([O-])no1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-22030 InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-22030 InChIKey ZJQHPWUVQPJPQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22033 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C36H73NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22033 InChI InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1 C36H73NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22033 InChIKey KZTJQXAANJHSCE-OIDHKYIRSA-N Marvin 26.1 7 2026-09-18 +CPD-22034 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22034 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22034 InChIKey UDTSZXVRDXQARY-IOWSJCHKSA-N Marvin 26.1 7 2026-09-18 +CPD-22035 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C40H81NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22035 InChI InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1 C40H81NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22035 InChIKey SXPRAKSDHOEHIG-ZESVVUHVSA-N Marvin 26.1 7 2026-09-18 +CPD-22036 SMILE CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C38H77NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22036 InChI InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1 C38H77NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22036 InChIKey ZWAUSWHRQBSECP-PQQNNWGCSA-N Marvin 26.1 7 2026-09-18 +CPD-22039 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22039 InChI InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22039 InChIKey OYATWRUGHUAXMW-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 +CPD-2204 SMILE [O-]C(=N)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-2204 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6+ C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-2204 InChIKey LYAHJFZLDZDIOH-SOFGYWHQSA-M Marvin 26.1 7 2026-09-18 +CPD-22040 SMILE CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22040 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22040 InChIKey SOQFCYAWKYIIHN-DQUKXGFZSA-I Marvin 26.1 7 2026-09-18 +CPD-22041 SMILE CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22041 InChI InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22041 InChIKey VXYLAQGCUVCPNJ-KXWYWQGCSA-I Marvin 26.1 7 2026-09-18 +CPD-22043 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22043 InChI InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22043 InChIKey TWKFVJBYYSLPHE-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 +CPD-22044 SMILE CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22044 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22044 InChIKey FIPHCVZAQUEADL-OFJXWJRPSA-I Marvin 26.1 7 2026-09-18 +CPD-22045 SMILE CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22045 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22045 InChIKey UYOUIGJQABBRNN-IGGPOGQHSA-I Marvin 26.1 7 2026-09-18 +CPD-22046 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22046 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22046 InChIKey JVXVVYLDZADSQX-UNLUTKPOSA-I Marvin 26.1 7 2026-09-18 +CPD-22047 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O C26H49O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22047 InChI InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h9-10H,2-8,11-25H2,1H3,(H,27,28)/p-1/b10-9- C26H49O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22047 InChIKey RQIDQEBURXNDKG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-22048 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22048 InChI InChI=1S/C47H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h11-12,33-34,36,40-42,46,58-59H,4-10,13-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22048 InChIKey XHIGCFNGQSDOKD-UNLUTKPOSA-I Marvin 26.1 7 2026-09-18 +CPD-22049 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22049 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4-7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22049 InChIKey TYFVXOCUXRMKNU-UJPMCPLMSA-I Marvin 26.1 7 2026-09-18 +CPD-2205 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-2205 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-2205 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +CPD-22050 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22050 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4-7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22050 InChIKey FCIONXKOCVLWKE-UJPMCPLMSA-I Marvin 26.1 7 2026-09-18 +CPD-22051 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22051 InChI InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22051 InChIKey CXUKHIHKLFZEFF-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 +CPD-22052 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22052 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22052 InChIKey IRVMODBKXAVSDS-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 +CPD-22053 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22053 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22053 InChIKey GDFIQBSSDWNLSB-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 +CPD-22054 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22054 InChI InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22054 InChIKey ZPEHOKYKIUTRAM-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 +CPD-22055 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H97NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22055 InChI InChI=1S/C48H97NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h46-47,50-52H,2-45H2,1H3,(H,49,53)/t46-,47+/m0/s1 C48H97NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22055 InChIKey ADYHEXFRPAZRDF-KBRGEABDSA-N Marvin 26.1 7 2026-09-18 +CPD-22056 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H127NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22056 InChI InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1 C66H127NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22056 InChIKey MQTCNSAXDVIJRQ-WQNRZITFSA-N Marvin 26.1 7 2026-09-18 +CPD-22070 SMILE CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C21H42NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22071 SMILE CC([NH3+])(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 C18H22Cl2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22071 InChI InChI=1S/C18H21Cl2NO2/c1-18(21,12-22)9-8-13-2-5-15(6-3-13)23-11-14-4-7-16(19)17(20)10-14/h2-7,10,22H,8-9,11-12,21H2,1H3/p+1/t18-/m0/s1 C18H22Cl2NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22071 InChIKey ZQQHXJCIFGMUPY-SFHVURJKSA-O Marvin 26.1 7 2026-09-18 +CPD-22072 SMILE CCC(C)C(O)C(CC(C)CCCCCC(O)C(O)CC(O)C[NH3+])OC(=O)CC(CC([O-])=O)C([O-])=O C25H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22072 InChI InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/p-1 C25H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22072 InChIKey YKGILJZVMMTMQS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22075 SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C20H44NO3 1 Marvin 26.1 7 2026-09-18 +CPD-22075 InChI InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/p+1/t18-,19+,20-/m0/s1 C20H44NO3 1 Marvin 26.1 7 2026-09-18 +CPD-22075 InChIKey UQAUXYMLKGFKBX-ZCNNSNEGSA-O Marvin 26.1 7 2026-09-18 +CPD-22077 SMILE CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-22077 InChI InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-22077 InChIKey FUZOZPRKGAXGOB-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 +CPD-22079 SMILE CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22079 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10-,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22079 InChIKey RTQVJTLVVBJRJG-NZDSQIAKSA-O Marvin 26.1 7 2026-09-18 +CPD-22081 SMILE C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-22081 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-22081 InChIKey WQXXXVRAFAKQJM-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +CPD-22083 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22083 InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22083 InChIKey BRUQQQPBMZOVGD-XFKAJCMBSA-O Marvin 26.1 7 2026-09-18 +CPD-22084 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22084 InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22084 InChIKey DQCKKXVULJGBQN-XFWGSAIBSA-O Marvin 26.1 7 2026-09-18 +CPD-22085 SMILE Oc1ccc2C[C@H]3[NH+](CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22085 InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22085 InChIKey UZHSEJADLWPNLE-GRGSLBFTSA-O Marvin 26.1 7 2026-09-18 +CPD-22086 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C29H42NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22086 InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C29H42NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22086 InChIKey RMRJXGBAOAMLHD-IHFGGWKQSA-O Marvin 26.1 7 2026-09-18 +CPD-22088 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=O)C4=C3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O+]=C([O-])C=Cc1ccc(O)cc1 C36H36O17 0 Marvin 26.1 7 2026-09-18 +CPD-22088 InChI InChI=1S/C36H36O17/c1-15-33(53-27(42)9-4-16-2-6-18(37)7-3-16)30(45)32(47)35(49-15)48-14-26-28(43)29(44)31(46)36(52-26)51-25-13-20-22(40)11-19(38)12-24(20)50-34(25)17-5-8-21(39)23(41)10-17/h2-13,15,26,28-33,35-36,43-47H,14H2,1H3,(H4-,37,38,39,40,41,42)/t15-,26+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 C36H36O17 0 Marvin 26.1 7 2026-09-18 +CPD-22088 InChIKey LNLGEHRBUSXXKT-DBOJUAHKSA-N Marvin 26.1 7 2026-09-18 +CPD-22089 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=O)C4=C3)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O+]=C([O-])C=Cc1ccc(O)cc1 C36H36O18 0 Marvin 26.1 7 2026-09-18 +CPD-22089 InChI InChI=1S/C36H36O18/c1-14-33(54-26(42)7-4-15-2-5-17(37)6-3-15)30(46)32(48)35(50-14)49-13-25-28(44)29(45)31(47)36(53-25)52-24-12-19-20(39)10-18(38)11-23(19)51-34(24)16-8-21(40)27(43)22(41)9-16/h2-12,14,25,28-33,35-36,44-48H,13H2,1H3,(H5-,37,38,39,40,41,42,43)/t14-,25+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 +CPD-22089 InChIKey ZHAHYPSCTKDQEC-AYJKEVOISA-N Marvin 26.1 7 2026-09-18 +CPD-2209 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-2209 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 +CPD-2209 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-18 +CPD-22090 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O23 0 Marvin 26.1 7 2026-09-18 +CPD-22090 InChI InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O23 0 Marvin 26.1 7 2026-09-18 +CPD-22090 InChIKey YLRJRFOZRJMCAN-HELXGBBCSA-N Marvin 26.1 7 2026-09-18 +CPD-22091 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O22 0 Marvin 26.1 7 2026-09-18 +CPD-22091 InChI InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O22 0 Marvin 26.1 7 2026-09-18 +CPD-22091 InChIKey XSOXQXPLSCSJPY-DHHQULHESA-N Marvin 26.1 7 2026-09-18 +CPD-22092 SMILE COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O22 0 Marvin 26.1 7 2026-09-18 +CPD-22092 InChI InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O22 0 Marvin 26.1 7 2026-09-18 +CPD-22092 InChIKey HSCDIYSCENTRGJ-KFKDDKPBSA-N Marvin 26.1 7 2026-09-18 +CPD-22093 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O23 0 Marvin 26.1 7 2026-09-18 +CPD-22093 InChI InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O23 0 Marvin 26.1 7 2026-09-18 +CPD-22093 InChIKey BXEZTCOKOLHMKY-PJUZUSDESA-N Marvin 26.1 7 2026-09-18 +CPD-22094 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H50O23 0 Marvin 26.1 7 2026-09-18 +CPD-22094 InChI InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 C44H50O23 0 Marvin 26.1 7 2026-09-18 +CPD-22094 InChIKey DGGWHUCHBQNSNH-OQRRKOMRSA-N Marvin 26.1 7 2026-09-18 +CPD-22095 SMILE C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-22095 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-22095 InChIKey OSELKOCHBMDKEJ-JUGJNGJRSA-N Marvin 26.1 7 2026-09-18 +CPD-22096 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-22096 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-22096 InChIKey IXHACUTUTOCSJE-HWTFXIFRSA-N Marvin 26.1 7 2026-09-18 +CPD-22098 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22098 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/p-1/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30+,31-/m0/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22098 InChIKey SWQMIWNGQFKYLI-VDVMQYDQSA-M Marvin 26.1 7 2026-09-18 +CPD-22099 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22099 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h18-19,21-22,24-26,30H,1,7-16H2,2-6H3,(H,31,32)/p-1/t18-,19+,21+,22-,24-,25-,26-,28+,29+/m0/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22099 InChIKey GMNDCAIERWSPRH-UFZWJVBJSA-M Marvin 26.1 7 2026-09-18 +CPD-221 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-221 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-221 InChIKey GUBGYTABKSRVRQ-LNCRCTFVSA-N Marvin 26.1 7 2026-09-18 +CPD-22101 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-22101 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h19-21,23-25,27,30H,1,8-17H2,2-7H3/t19-,20+,21-,23+,24-,25-,27-,28+,29-/m0/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-22101 InChIKey PXXNMGZTESSBFJ-UFMHMSNJSA-N Marvin 26.1 7 2026-09-18 +CPD-22102 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)[NH3+])c2 C29H41N2O6 1 Marvin 26.1 7 2026-09-18 +CPD-22102 InChI InChI=1S/C29H40N2O6/c1-19-11-10-12-22-15-23(17-24(32)16-22)31-27(33)18-25(36-4)13-8-6-5-7-9-14-26(20(2)28(19)34)37-29(35)21(3)30/h5-9,11,13,15-17,20-21,25-26,28,32,34H,10,12,14,18,30H2,1-4H3,(H,31,33)/p+1/b6-5+,9-7+,13-8+,19-11-/t20-,21+,25-,26-,28-/m0/s1 C29H41N2O6 1 Marvin 26.1 7 2026-09-18 +CPD-22102 InChIKey ADQGQEUWGRXNGK-QGENJUPPSA-O Marvin 26.1 7 2026-09-18 +CPD-22104 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C[C@@H](O)[C@H](O)C=C1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22104 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22104 InChIKey IVBQPDODGZRFEX-VMLLLTOESA-I Marvin 26.1 7 2026-09-18 +CPD-22105 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C[C@@H](O)[C@H](O)C=C1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22105 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22105 InChIKey MWLPXLFXDOZBTP-FBXVULCTSA-I Marvin 26.1 7 2026-09-18 +CPD-22106 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=C[C@H](O)C1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22106 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,13-14,16-17,20-22,26,36,38-39H,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22106 InChIKey MXXWEHYJIDLTAU-IPWBBTITSA-I Marvin 26.1 7 2026-09-18 +CPD-22107 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC[C@H](O)C1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22107 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22107 InChIKey KKBUHPBECHCCGG-IPWBBTITSA-I Marvin 26.1 7 2026-09-18 +CPD-22108 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC[C@H](O)C1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22108 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16-,17+,20+,21+,22-,26+/m0/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22108 InChIKey NTWSKNYLVQNJHE-ICVJBFRHSA-I Marvin 26.1 7 2026-09-18 +CPD-22109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCC=C1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22109 InChI InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6,14-17,20-22,26,37-38H,3,5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22109 InChIKey OXFBBNPRTRCOFE-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 +CPD-22115 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)[NH3+])c1SCC([O-])=[NH+]c1c2 C31H42N3O6S 1 Marvin 26.1 7 2026-09-18 +CPD-22115 InChI InChI=1S/C31H41N3O6S/c1-19-11-10-12-22-15-23(16-25-30(22)41-18-28(36)34-25)33-27(35)17-24(39-4)13-8-6-5-7-9-14-26(20(2)29(19)37)40-31(38)21(3)32/h5-9,11,13,15-16,20-21,24,26,29,37H,10,12,14,17-18,32H2,1-4H3,(H,33,35)(H,34,36)/p+1/b6-5+,9-7+,13-8+,19-11-/t20-,21+,24-,26-,29-/m0/s1 C31H42N3O6S 1 Marvin 26.1 7 2026-09-18 +CPD-22115 InChIKey ZAHBZKDHESXOLF-FTRMBGFOSA-O Marvin 26.1 7 2026-09-18 +CPD-22116 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@@H](O)C\C=C\C=C\C=C\1)c1SCC([O-])=[NH+]c1c2 C28H36N2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-22116 InChI InChI=1S/C28H36N2O5S/c1-18-10-9-11-20-14-21(15-23-28(20)36-17-26(33)30-23)29-25(32)16-22(35-3)12-7-5-4-6-8-13-24(31)19(2)27(18)34/h4-8,10,12,14-15,19,22,24,27,31,34H,9,11,13,16-17H2,1-3H3,(H,29,32)(H,30,33)/b5-4+,8-6+,12-7+,18-10-/t19-,22-,24-,27-/m0/s1 C28H36N2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-22116 InChIKey XSKOFAVSVYPXRB-KUFBRKRESA-N Marvin 26.1 7 2026-09-18 +CPD-22117 SMILE CC\C=C\CC([O-])=O C6H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22117 InChI InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/p-1/b4-3+ C6H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22117 InChIKey XXHDAWYDNSXJQM-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +CPD-22118 SMILE CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22118 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22118 InChIKey SKDDJNFRAZIJIG-SYLRIUJSSA-I Marvin 26.1 7 2026-09-18 +CPD-22119 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@@H](O)C\C=C\C=C\C=C\1)c2 C26H35NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22119 InChI InChI=1S/C26H35NO5/c1-18-10-9-11-20-14-21(16-22(28)15-20)27-25(30)17-23(32-3)12-7-5-4-6-8-13-24(29)19(2)26(18)31/h4-8,10,12,14-16,19,23-24,26,28-29,31H,9,11,13,17H2,1-3H3,(H,27,30)/b5-4+,8-6+,12-7+,18-10-/t19-,23-,24-,26-/m0/s1 C26H35NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22119 InChIKey RRGRSZXGHYXFPP-YGEUVPIJSA-N Marvin 26.1 7 2026-09-18 +CPD-22120 SMILE CC[C@H]1C=CC(=O)O[C@H]1\C=C\C(O)(CC[NH3+])[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP([O-])([O-])=O C25H39NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-22120 InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C25H39NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-22120 InChIKey GAIPQMSJLNWRGC-MZAVDHTQSA-M Marvin 26.1 7 2026-09-18 +CPD-22122 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)c1SCC([O-])=[NH+]c1c2 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 +CPD-22122 InChI InChI=1S/C38H49N3O7S/c1-24-14-13-17-28-20-29(21-31-36(28)49-23-34(43)41-31)40-33(42)22-30(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)27-15-9-8-10-16-27/h5-7,11-12,14-15,18,20-21,25-26,30,32,35,44H,8-10,13,16-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,35-/m0/s1 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 +CPD-22122 InChIKey BJYFOFMARFGKDS-YBGWSFHOSA-N Marvin 26.1 7 2026-09-18 +CPD-22123 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])CC(C)C)c1SCC([O-])=[NH+]c1c2 C36H48N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-22123 InChI InChI=1S/C36H49N3O7S/c1-22(2)17-31(40)37-25(5)36(44)46-30-16-11-9-7-8-10-15-28(45-6)20-32(41)38-27-18-26(14-12-13-23(3)34(43)24(30)4)35-29(19-27)39-33(42)21-47-35/h7-11,13,15,18-19,22,24-25,28,30,34,43H,12,14,16-17,20-21H2,1-6H3,(H,37,40)(H,38,41)(H,39,42)/p-1/b8-7+,11-9+,15-10+,23-13-/t24-,25+,28-,30-,34-/m0/s1 C36H48N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-22123 InChIKey JQZBWXMCDNGWGJ-UQNYJZPWSA-M Marvin 26.1 7 2026-09-18 +CPD-22124 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)cc1[NH+]=C([O-])CSc21 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-22124 InChI InChI=1S/C38H51N3O7S/c1-24-14-13-15-27-20-30(36-31(21-27)41-34(43)23-49-36)40-33(42)22-29(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-21,25-26,28-29,32,35,44H,8-10,13,15-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,35-/m0/s1 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 +CPD-22124 InChIKey IAYXQFTZWGRHNP-LOCFHCADSA-M Marvin 26.1 7 2026-09-18 +CPD-22125 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)cc1[NH+]=C([O-])CSc21 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 +CPD-22125 InChI InChI=1S/C38H49N3O7S/c1-24-14-13-15-27-20-30(36-31(21-27)41-34(43)23-49-36)40-33(42)22-29(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)28-16-9-8-10-17-28/h5-7,11-12,14,16,18,20-21,25-26,29,32,35,44H,8-10,13,15,17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,35-/m0/s1 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 +CPD-22125 InChIKey XQHVBFUKCIDZDI-LOCFHCADSA-N Marvin 26.1 7 2026-09-18 +CPD-22126 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)c1scnc1c2 C37H47N3O6S 0 Marvin 26.1 7 2026-09-18 +CPD-22126 InChI InChI=1S/C37H47N3O6S/c1-24-14-13-17-28-20-29(21-31-35(28)47-23-38-31)40-33(41)22-30(45-4)18-11-6-5-7-12-19-32(25(2)34(24)42)46-37(44)26(3)39-36(43)27-15-9-8-10-16-27/h5-7,11-12,14-15,18,20-21,23,25-26,30,32,34,42H,8-10,13,16-17,19,22H2,1-4H3,(H,39,43)(H,40,41)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,34-/m0/s1 C37H47N3O6S 0 Marvin 26.1 7 2026-09-18 +CPD-22126 InChIKey DIEVUXIEKNSRKJ-UTYCTNCUSA-N Marvin 26.1 7 2026-09-18 +CPD-22127 SMILE CCC(C)C([O-])=N[C@H](C)C(=O)O[C@H]1C\C=C\C=C\C=C\[C@@H](CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@H]1C)c2)OC C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22127 InChI InChI=1S/C34H48N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h8-12,14,16,18-20,22,24-25,29-30,32,37,39H,7,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38)/p-1/b9-8+,12-10+,16-11+,23-14-/t22?,24-,25+,29-,30-,32-/m0/s1 C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22127 InChIKey UCWPFJPJRPFKOD-AVIGUANOSA-M Marvin 26.1 7 2026-09-18 +CPD-22128 SMILE COC1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C5CCCCC5)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O C50H74O14 0 Marvin 26.1 7 2026-09-18 +CPD-22128 InChI InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38?,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 C50H74O14 0 Marvin 26.1 7 2026-09-18 +CPD-22128 InChIKey QLFZZSKTJWDQOS-DLZZRMBFSA-N Marvin 26.1 7 2026-09-18 +CPD-22129 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H71N7O24P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22129 InChI InChI=1S/C46H76N7O24P3S/c1-26(28(3)54)12-11-13-29-21-72-40(37(60)36(29)59)35(58)27(2)20-32(56)71-18-10-8-6-7-9-14-33(57)81-19-17-48-31(55)15-16-49-44(63)41(62)46(4,5)23-74-80(69,70)77-79(67,68)73-22-30-39(76-78(64,65)66)38(61)45(75-30)53-25-52-34-42(47)50-24-51-43(34)53/h11-12,20,24-26,28-30,35-41,45,54,58-62H,6-10,13-19,21-23H2,1-5H3,(H,48,55)(H,49,63)(H,67,68)(H,69,70)(H2,47,50,51)(H2,64,65,66)/p-5/b12-11+,27-20+/t26-,28+,29+,30-,35-,36-,37-,38-,39-,40+,41+,45-/m1/s1 C46H71N7O24P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22129 InChIKey UMKIIOMABRQVQM-XPVVAMQHSA-I Marvin 26.1 7 2026-09-18 +CPD-22130 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-18 +CPD-22130 InChI InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +CPD-22130 InChIKey RXPPOAQPYLFCAS-WXPWFURYSA-N Marvin 26.1 7 2026-09-18 +CPD-22131 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C30H49O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22131 InChI InChI=1S/C30H50O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h19-24,31H,7-18H2,1-6H3,(H,32,33)/p-1/t20-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1 C30H49O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22131 InChIKey ZKSALBYCUMOUDO-TWOGUOSYSA-M Marvin 26.1 7 2026-09-18 +CPD-22132 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-22132 InChI InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-23,25H,7-18H2,1-6H3/t20-,21+,22-,23+,25+,26-,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-22132 InChIKey MCZKAQHKWYEXEU-XJXRDSNCSA-N Marvin 26.1 7 2026-09-18 +CPD-22136 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22136 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22136 InChIKey FXBZYWGMTFSORP-QPCSTCLVSA-M Marvin 26.1 7 2026-09-18 +CPD-22137 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +CPD-22137 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +CPD-22137 InChIKey FLRPNSKUGCVRRB-IINKENNYSA-N Marvin 26.1 7 2026-09-18 +CPD-22139 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-22139 InChI InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,19-21,23-24,27,30H,1,8-12,14-17H2,2-7H3/t19-,20+,21-,23+,24-,27-,28+,29-/m0/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-22139 InChIKey XMACHBCVXCCTCF-BKFTWGLRSA-N Marvin 26.1 7 2026-09-18 +CPD-22140 SMILE CC(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22140 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22140 InChIKey JBMJJWIKMZYESJ-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +CPD-22141 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])CCCNP(N)(=O)[N-]S([O-])(=O)=O)C(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C14H30N9O8PS -2 Marvin 26.1 7 2026-09-18 +CPD-22141 InChI InChI=1S/C14H32N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10H,2-7,15H2,1H3,(H12,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31)/p-2/t8-,9-,10-,32?/m0/s1 C14H30N9O8PS -2 Marvin 26.1 7 2026-09-18 +CPD-22141 InChIKey KZAQHGKHXDWFOQ-SKTDGYGZSA-L Marvin 26.1 7 2026-09-18 +CPD-22142 SMILE NP(=O)(NCCC[C@H]([NH3+])C([O-])=O)NS([O-])(=O)=O C5H14N4O6PS -1 Marvin 26.1 7 2026-09-18 +CPD-22142 InChI InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p-1/t4-,16?/m0/s1 C5H14N4O6PS -1 Marvin 26.1 7 2026-09-18 +CPD-22142 InChIKey MDGVOXPIIICZEK-JWNGCDDMSA-M Marvin 26.1 7 2026-09-18 +CPD-22143 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 +CPD-22143 InChI InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 +CPD-22143 InChIKey UQRKOHUZCZBNCN-GATYQTQLSA-N Marvin 26.1 7 2026-09-18 +CPD-22144 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1O)N23 C15H22N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-22144 InChI InChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/p+1/t7-,8+,10+,11-,12+/m1/s1 C15H22N5O3 1 Marvin 26.1 7 2026-09-18 +CPD-22144 InChIKey HKUZFYRVEQYWCO-GATYQTQLSA-O Marvin 26.1 7 2026-09-18 +CPD-22145 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +CPD-22145 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 +CPD-22145 InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N Marvin 26.1 7 2026-09-18 +CPD-22146 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]2(O)C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[NH2+][C@@H]12 C56H94NO28 1 Marvin 26.1 7 2026-09-18 +CPD-22146 InChI InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,48-,49+,50-,51+,52-,53-,54-,55-,56+/m0/s1 C56H94NO28 1 Marvin 26.1 7 2026-09-18 +CPD-22146 InChIKey VEGRZKJXOJWSKN-BIINKXCNSA-O Marvin 26.1 7 2026-09-18 +CPD-22148 SMILE CSCC[C@H](N=C([O-])[C@H](CO)N=C([O-])[C@@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C(C)[O-])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=NCC([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCCC1C([O-])=N[C@@H](C(C)C)C([O-])=N C77H98N21O19S -11 Marvin 26.1 7 2026-09-18 +CPD-22148 InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/p-11/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61?,64-/m0/s1 C77H98N21O19S -11 Marvin 26.1 7 2026-09-18 +CPD-22148 InChIKey WHNFPRLDDSXQCL-SYVFTHBTSA-C Marvin 26.1 7 2026-09-18 +CPD-22149 SMILE COc1cc2CC[NH2+]Cc2cc1OC C11H16NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22149 InChI InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22149 InChIKey CEIXWJHURKEBMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-22150 SMILE COc1cc2CC[NH+](C)Cc2cc1OC C12H18NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22150 InChI InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1 C12H18NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22150 InChIKey TXPPKWZEHFNZOE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-22151 SMILE COc1cc2C[C@H]3[NH2+][C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22151 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1/t15-,16-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22151 InChIKey SRSPZLZVGPJHJH-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 +CPD-22152 SMILE COc1cc2C[C@@H]3[NH2+][C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22152 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1/t15-,16-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22152 InChIKey SRSPZLZVGPJHJH-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 +CPD-22153 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-22153 InChI InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-22153 InChIKey MQWIFDHBNGIVPO-KYOSRNDESA-N Marvin 26.1 7 2026-09-18 +CPD-22154 SMILE NNc1cccc2ccccc12 C10H10N2 0 Marvin 26.1 7 2026-09-18 +CPD-22154 InChI InChI=1S/C10H10N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,11H2 C10H10N2 0 Marvin 26.1 7 2026-09-18 +CPD-22154 InChIKey XBCIOBSQHJYVBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22155 SMILE CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 +CPD-22155 InChI 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C42H64O15 0 Marvin 26.1 7 2026-09-18 +CPD-22174 InChI InChI=1S/C42H64O15/c1-9-10-11-35(45)55-34-22-31-19-28(44)20-38(48)54-33(25(2)43)21-30-16-27(18-37(47)52-8)23-41(49,56-30)39(3,4)13-12-29-14-26(17-36(46)51-7)15-32(53-29)24-42(50,57-31)40(34,5)6/h12-13,17-18,25,28-34,43-44,49-50H,9-11,14-16,19-24H2,1-8H3/b13-12+,26-17+,27-18+/t25-,28-,29+,30+,31-,32+,33-,34+,41-,42+/m1/s1 C42H64O15 0 Marvin 26.1 7 2026-09-18 +CPD-22174 InChIKey HAZANABSATYRMA-KKQZHZRBSA-N Marvin 26.1 7 2026-09-18 +CPD-22175 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)[C@H](O)[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O C42H64O16 0 Marvin 26.1 7 2026-09-18 +CPD-22175 InChI InChI=1S/C42H64O16/c1-23(43)31-20-28-16-25(17-34(46)53-10)36(48)42(51,58-28)39(5,6)12-11-27-13-24(15-33(45)52-9)14-30(54-27)22-41(50)40(7,8)32(56-37(49)38(2,3)4)21-29(57-41)18-26(44)19-35(47)55-31/h11-12,15,17,23,26-32,36,43-44,48,50-51H,13-14,16,18-22H2,1-10H3/b12-11+,24-15+,25-17+/t23-,26-,27+,28+,29-,30+,31-,32+,36+,41+,42-/m1/s1 C42H64O16 0 Marvin 26.1 7 2026-09-18 +CPD-22175 InChIKey HHANMGRRDYCISA-HWCKPRLCSA-N Marvin 26.1 7 2026-09-18 +CPD-22176 SMILE CCC(O)\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O18 0 Marvin 26.1 7 2026-09-18 +CPD-22176 InChI InChI=1S/C47H68O18/c1-10-31(50)13-11-12-14-39(52)63-43-30(21-41(54)59-9)20-34-24-37(27(2)48)62-42(55)23-32(51)22-35-25-38(60-28(3)49)45(6,7)46(56,64-35)26-36-18-29(19-40(53)58-8)17-33(61-36)15-16-44(4,5)47(43,57)65-34/h11-16,19,21,27,31-38,43,48,50-51,56-57H,10,17-18,20,22-26H2,1-9H3/b13-11+,14-12+,16-15+,29-19+,30-21+/t27-,31?,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C47H68O18 0 Marvin 26.1 7 2026-09-18 +CPD-22176 InChIKey FHGLMEYTRPWSLO-YMHKSPTMSA-N Marvin 26.1 7 2026-09-18 +CPD-22177 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O C42H62O14 0 Marvin 26.1 7 2026-09-18 +CPD-22177 InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1 C42H62O14 0 Marvin 26.1 7 2026-09-18 +CPD-22177 InChIKey QMDQQCXRPALIRV-KPIQITSKSA-N Marvin 26.1 7 2026-09-18 +CPD-22178 SMILE COC(=O)CC1=CC2O[C@@H](C1)C[C@@H](OC(=O)C[C@H](O)C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]3C\C(C[C@@H](O3)\C=C\C2(C)C)=C\C(=O)OC)O1)[C@@H](C)O C42H64O14 0 Marvin 26.1 7 2026-09-18 +CPD-22178 InChI InChI=1S/C42H64O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-17,24,27-34,43-44,49H,13-15,18-23H2,1-10H3/b12-11+,25-17+/t24-,27-,28+,29+,30-,31+,32-,33?,34+,42+/m1/s1 C42H64O14 0 Marvin 26.1 7 2026-09-18 +CPD-22178 InChIKey IABNGLPPPJZKID-SJLIVOCMSA-N Marvin 26.1 7 2026-09-18 +CPD-22179 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C\C(=O)OC)[C@@H](C)O C42H64O15 0 Marvin 26.1 7 2026-09-18 +CPD-22179 InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1 C42H64O15 0 Marvin 26.1 7 2026-09-18 +CPD-22179 InChIKey AVJAOOKIOFJJOC-VXOITNNESA-N Marvin 26.1 7 2026-09-18 +CPD-22180 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCCC(=O)O2)C1(C)C C27H42NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22180 InChI InChI=1S/C27H43NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-18,20-23,25,30H,1,8-13H2,2-7H3,(H,28,31)/p-1/t15-,16-,17-,18-,20+,21-,22-,23-,25+,27-/m1/s1 C27H42NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22180 InChIKey YEOHBVHDIRWTMZ-UGJMJYKZSA-M Marvin 26.1 7 2026-09-18 +CPD-22181 SMILE C[C@H]1O[C@@](O)(CC([O-])=NC[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)CC(=C)[C@H]1C C21H36NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-22181 InChI InChI=1S/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)/p-1/t13-,14-,15+,16+,17-,18-,21-/m1/s1 C21H36NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-22181 InChIKey YWJZKKGHAWXBLL-QLCFXWRVSA-M Marvin 26.1 7 2026-09-18 +CPD-22182 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@@]1(O)CC(=C)[C@@H](C)[C@@H](C)O1)OC C24H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22182 InChI InChI=1S/C24H43NO9/c1-13-11-24(29,34-15(3)14(13)2)20(27)21(28)25-22(32-8)17-10-18(26)23(4,5)19(33-17)9-16(31-7)12-30-6/h14-20,22,26-27,29H,1,9-12H2,2-8H3,(H,25,28)/p-1/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1 C24H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22182 InChIKey NNNVJFAPLNIYPF-FQZCGRDXSA-M Marvin 26.1 7 2026-09-18 +CPD-22183 SMILE COC[C@H](C[C@H]1O[C@@H](CC(=O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22183 InChI InChI=1S/C25H43NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-18,20-21,23,28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,20-,21-,23+,25-/m1/s1 C25H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22183 InChIKey XWFDVJNZERXRSB-KHWGNZPASA-M Marvin 26.1 7 2026-09-18 +CPD-22184 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C(\[O-])=N\C=C\C(C)[C@@H](O)C(C)C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N C26H39N4O8 -3 Marvin 26.1 7 2026-09-18 +CPD-22184 InChI InChI=1S/C26H42N4O8/c1-14(9-10-28-24(35)22(33)26(37-6)12-15(2)16(3)18(5)38-26)21(32)17(4)25(36)30-11-7-8-19(30)23(34)29-13-20(27)31/h9-10,14,16-19,21-22,32-33H,2,7-8,11-13H2,1,3-6H3,(H2,27,31)(H,28,35)(H,29,34)/p-3/b10-9+/t14?,16-,17?,18-,19+,21-,22-,26-/m1/s1 C26H39N4O8 -3 Marvin 26.1 7 2026-09-18 +CPD-22184 InChIKey VANNEGUZJFATRF-ZXJKYMOHSA-K Marvin 26.1 7 2026-09-18 +CPD-22185 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=N[C@@H](O)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O1 C22H38NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22185 InChI InChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/p-1/t12-,13-,14+,15+,16-,17-,18-,19+,22-/m1/s1 C22H38NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22185 InChIKey VAHWJODAAILOLJ-FJWSZNLPSA-M Marvin 26.1 7 2026-09-18 +CPD-22186 SMILE CO[C@H](CO)C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC C24H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22186 InChI InChI=1S/C24H43NO9/c1-13-11-24(32-8,34-15(3)14(13)2)20(28)21(29)25-22(31-7)17-10-18(27)23(4,5)19(33-17)9-16(12-26)30-6/h14-20,22,26-28H,1,9-12H2,2-8H3,(H,25,29)/p-1/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1 C24H42NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22186 InChIKey RYMNJJUXEZDWPS-FQZCGRDXSA-M Marvin 26.1 7 2026-09-18 +CPD-22187 SMILE CO[C@@H](CC(C)=C)[C@H](O)C([O-])=N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 C31H46NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-22187 InChI InChI=1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/p-1/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1 C31H46NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-22187 InChIKey BNNIEBYABSNREN-CYRUSRGFSA-M Marvin 26.1 7 2026-09-18 +CPD-22188 SMILE CO[C@@H](CC(C)=C)[C@H](O)C([O-])=N[C@@H](OC)[C@@H]1CC(=O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 C31H44NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-22188 InChI InChI=1S/C31H45NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-23,25,27,29,33-35,37H,1,9-10,12-13H2,2-8H3,(H,32,38)/p-1/t16-,19+,21-,22+,23+,25-,27+,29+/m1/s1 C31H44NO11 -1 Marvin 26.1 7 2026-09-18 +CPD-22188 InChIKey MSZITYUGWBXQOC-BTSGJVQSSA-M Marvin 26.1 7 2026-09-18 +CPD-22190 SMILE CO[C@H](CO)C[C@H]1O[C@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC C25H42NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22190 InChI InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/p-1/t14-,15-,16+,17-,18+,19-,20-,21-,23+,25-/m1/s1 C25H42NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22190 InChIKey AAABMNXUOFPYQK-DJKHTABZSA-M Marvin 26.1 7 2026-09-18 +CPD-22191 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=NC[C@H]1O[C@H](CO)C(C)(C)[C@H](O)[C@H]1O C20H34NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-22191 InChI InChI=1S/C20H35NO8/c1-10-7-20(27-6,29-12(3)11(10)2)17(25)18(26)21-8-13-15(23)16(24)19(4,5)14(9-22)28-13/h11-17,22-25H,1,7-9H2,2-6H3,(H,21,26)/p-1/t11-,12-,13-,14-,15+,16-,17-,20-/m1/s1 C20H34NO8 -1 Marvin 26.1 7 2026-09-18 +CPD-22191 InChIKey DCZMMILMODFEMS-AUYDAGNDSA-M Marvin 26.1 7 2026-09-18 +CPD-22192 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=N[C@H]1OCO[C@@H]2[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]12 C23H38NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22192 InChI InChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)/p-1/t12-,13-,14+,15-,16+,17-,18-,19-,21+,23-/m1/s1 C23H38NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22192 InChIKey MPSRCJWTLGCJFM-GBFCGSDTSA-M Marvin 26.1 7 2026-09-18 +CPD-22193 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](CO)C1(C)C C22H36NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22193 InChI InChI=1S/C22H37NO9/c1-11-8-22(28-7,32-13(3)12(11)2)17(25)19(26)23-20-16-15(29-10-30-20)18(27-6)21(4,5)14(9-24)31-16/h12-18,20,24-25H,1,8-10H2,2-7H3,(H,23,26)/p-1/t12-,13-,14-,15+,16-,17-,18-,20+,22-/m1/s1 C22H36NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-22193 InChIKey OBDAALQFQJRDKI-MTWQOCFNSA-M Marvin 26.1 7 2026-09-18 +CPD-22194 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCCC(O)O2)C1(C)C C27H44NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22194 InChI InChI=1S/C27H45NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-23,25,29-30H,1,8-13H2,2-7H3,(H,28,31)/p-1/t15-,16-,17-,18-,19?,20+,21-,22-,23-,25+,27-/m1/s1 C27H44NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22194 InChIKey KRUGJXMIOXHJEU-VVYDIQHDSA-M Marvin 26.1 7 2026-09-18 +CPD-22196 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCC(=O)O2)C1(C)C C26H40NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22196 InChI InChI=1S/C26H41NO10/c1-13-11-26(32-7,37-15(3)14(13)2)21(29)23(30)27-24-20-19(33-12-34-24)22(31-6)25(4,5)17(36-20)10-16-8-9-18(28)35-16/h14-17,19-22,24,29H,1,8-12H2,2-7H3,(H,27,30)/p-1/t14-,15-,16-,17-,19+,20-,21-,22-,24+,26-/m1/s1 C26H40NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22196 InChIKey QLDOXRUFJHMOHG-TUKKCKGYSA-M Marvin 26.1 7 2026-09-18 +CPD-22197 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCCO)C1(C)C C27H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22197 InChI InChI=1S/C27H47NO10/c1-15-13-27(34-7,38-17(3)16(15)2)22(31)24(32)28-25-21-20(35-14-36-25)23(33-6)26(4,5)19(37-21)12-18(30)10-8-9-11-29/h16-23,25,29-31H,1,8-14H2,2-7H3,(H,28,32)/p-1/t16-,17-,18-,19-,20+,21-,22-,23-,25+,27-/m1/s1 C27H46NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-22197 InChIKey AHTAOAFUYYVTGB-JANQJJKJSA-M Marvin 26.1 7 2026-09-18 +CPD-22198 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C([O-])=O)C1(C)C C31H47NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22198 InChI InChI=1S/C31H49NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-22,24-27,29,33,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,14-12+/t19-,20-,21-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H47NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22198 InChIKey GOTSPIQWNXNTJN-DBDVOEHXSA-L Marvin 26.1 7 2026-09-18 +CPD-22199 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](CC(=O)CCC\C=C\C=C\C([O-])=O)C1(C)C C31H45NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22199 InChI InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-20,22,24-27,29,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,14-12+/t19-,20-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H45NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22199 InChIKey GSZPCYDVSQSFCR-MORDQCKUSA-L Marvin 26.1 7 2026-09-18 +CPD-22200 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C([O-])=O)C1(C)C C33H49NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22200 InChI InChI=1S/C33H51NO11/c1-20-18-33(41-7,45-22(3)21(20)2)28(38)30(39)34-31-27-26(42-19-43-31)29(40-6)32(4,5)24(44-27)17-23(35)15-13-11-9-8-10-12-14-16-25(36)37/h8-10,12,14,16,21-24,26-29,31,35,38H,1,11,13,15,17-19H2,2-7H3,(H,34,39)(H,36,37)/p-2/b9-8+,12-10+,16-14+/t21-,22-,23-,24-,26+,27-,28-,29-,31+,33-/m1/s1 C33H49NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22200 InChIKey YHLFCZDARSKZMF-KDCVIZGGSA-L Marvin 26.1 7 2026-09-18 +CPD-22201 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCCC\C=C\C=C\C([O-])=O)C1(C)C C33H51NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22201 InChI InChI=1S/C33H53NO11/c1-20-18-33(41-7,45-22(3)21(20)2)28(38)30(39)34-31-27-26(42-19-43-31)29(40-6)32(4,5)24(44-27)17-23(35)15-13-11-9-8-10-12-14-16-25(36)37/h10,12,14,16,21-24,26-29,31,35,38H,1,8-9,11,13,15,17-19H2,2-7H3,(H,34,39)(H,36,37)/p-2/b12-10+,16-14+/t21-,22-,23-,24-,26+,27-,28-,29-,31+,33-/m1/s1 C33H51NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22201 InChIKey GPXPURZFBZDABC-ATXVUWGDSA-L Marvin 26.1 7 2026-09-18 +CPD-22202 SMILE CO[C@@H](C[C@H]1O[C@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)\C=C\C\C=C\C=C\C([O-])=O C32H47NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22202 InChI InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/p-2/b11-9+,14-12+,15-13+/t20-,21-,22-,23-,25+,26-,27-,28-,30+,32-/m1/s1 C32H47NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22202 InChIKey PSOMSXIQCPHRCJ-HIXQHMBUSA-L Marvin 26.1 7 2026-09-18 +CPD-22203 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)\C=C\C\C=C\C=C\C([O-])=O)C1(C)C C31H45NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22203 InChI InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10-14,19-22,24-27,29,33,36H,1,9,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,13-11+,14-12+/t19-,20-,21-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H45NO11 -2 Marvin 26.1 7 2026-09-18 +CPD-22203 InChIKey LMFMOBJDPHWCJT-PAVAIJQVSA-L Marvin 26.1 7 2026-09-18 +CPD-22206 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C37H60N5O12 -1 Marvin 26.1 7 2026-09-18 +CPD-22206 InChI InChI=1S/C37H61N5O12/c1-21-19-37(50-7,54-23(3)22(21)2)30(45)32(46)42-33-29-28(51-20-52-33)31(49-6)36(4,5)26(53-29)18-24(43)14-11-9-8-10-12-16-27(44)41-25(34(47)48)15-13-17-40-35(38)39/h8,10,12,16,22-26,28-31,33,43,45H,1,9,11,13-15,17-20H2,2-7H3,(H,41,44)(H,42,46)(H,47,48)(H4,38,39,40)/p-1/b10-8+,16-12+/t22-,23-,24-,25+,26-,28+,29+,30-,31-,33+,37-/m1/s1 C37H60N5O12 -1 Marvin 26.1 7 2026-09-18 +CPD-22206 InChIKey AXVYUJOZRMCOOU-KRDBYCOVSA-M Marvin 26.1 7 2026-09-18 +CPD-2221 SMILE C\N=C(/C)[C@H](O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-2221 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +CPD-2221 InChIKey WJOBFSVTSCWIDG-NGPGYTDTSA-N Marvin 26.1 7 2026-09-18 +CPD-22210 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H]2CC[C@H](O)C(O2)C(=O)\C=C\C=C\C(\[O-])=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H59N5O14 -2 Marvin 26.1 7 2026-09-18 +CPD-22210 InChI InChI=1S/C39H61N5O14/c1-20-18-39(53-7,58-22(3)21(20)2)32(48)34(49)44-35-31-30(54-19-55-35)33(52-6)38(4,5)27(57-31)17-23-14-15-26(46)29(56-23)25(45)12-8-9-13-28(47)43-24(36(50)51)11-10-16-42-37(40)41/h8-9,12-13,21-24,26-27,29-33,35,46,48H,1,10-11,14-19H2,2-7H3,(H,43,47)(H,44,49)(H,50,51)(H4,40,41,42)/p-2/b12-8+,13-9+/t21-,22-,23-,24+,26+,27-,29?,30+,31+,32-,33-,35+,39-/m1/s1 C39H59N5O14 -2 Marvin 26.1 7 2026-09-18 +CPD-22210 InChIKey VDRCSBQXNGQNBW-BQGVFEKPSA-L Marvin 26.1 7 2026-09-18 +CPD-22211 SMILE CO[C@H](N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)O1 C39H64N5O11 -1 Marvin 26.1 7 2026-09-18 +CPD-22211 InChI InChI=1S/C39H65N5O11/c1-24-23-39(53-8,55-26(3)25(24)2)33(47)34(48)44-35(52-7)29-22-30(51-6)38(4,5)31(54-29)21-27(45)17-14-12-10-9-11-13-15-19-32(46)43-28(36(49)50)18-16-20-42-37(40)41/h9-11,13,15,19,25-31,33,35,45,47H,1,12,14,16-18,20-23H2,2-8H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b10-9+,13-11+,19-15+/t25-,26-,27-,28+,29+,30-,31-,33-,35+,39-/m1/s1 C39H64N5O11 -1 Marvin 26.1 7 2026-09-18 +CPD-22211 InChIKey ZQCDNFWZISLSIM-PDMVNZJUSA-M Marvin 26.1 7 2026-09-18 +CPD-22212 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=NC[C@@H]1C[C@H](O)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\[O-])=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)O1 C37H59N5O10 -2 Marvin 26.1 7 2026-09-18 +CPD-22212 InChI InChI=1S/C37H61N5O10/c1-23-21-37(50-6,52-25(3)24(23)2)32(46)33(47)41-22-27-20-29(44)36(4,5)30(51-27)19-26(43)15-12-10-8-7-9-11-13-17-31(45)42-28(34(48)49)16-14-18-40-35(38)39/h7-9,11,13,17,24-30,32,43-44,46H,1,10,12,14-16,18-22H2,2-6H3,(H,41,47)(H,42,45)(H,48,49)(H4,38,39,40)/p-2/b8-7+,11-9+,17-13+/t24-,25-,26-,27+,28+,29+,30-,32-,37-/m1/s1 C37H59N5O10 -2 Marvin 26.1 7 2026-09-18 +CPD-22212 InChIKey SCSOGTFLRGRNKB-ONWQKTSHSA-L Marvin 26.1 7 2026-09-18 +CPD-22213 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@@]3(O)CC(=C)[C@@H](C)[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C38H60N5O12 -1 Marvin 26.1 7 2026-09-18 +CPD-22213 InChI InChI=1S/C38H61N5O12/c1-22-20-38(50,55-24(3)23(22)2)31(46)33(47)43-34-30-29(52-21-53-34)32(51-6)37(4,5)27(54-30)19-25(44)15-12-10-8-7-9-11-13-17-28(45)42-26(35(48)49)16-14-18-41-36(39)40/h7-9,11,13,17,23-27,29-32,34,44,46,50H,1,10,12,14-16,18-21H2,2-6H3,(H,42,45)(H,43,47)(H,48,49)(H4,39,40,41)/p-1/b8-7+,11-9+,17-13+/t23-,24-,25-,26+,27-,29+,30+,31-,32-,34+,38-/m1/s1 C38H60N5O12 -1 Marvin 26.1 7 2026-09-18 +CPD-22213 InChIKey XXPKXSKJNMBYRZ-CNPVEUJNSA-M Marvin 26.1 7 2026-09-18 +CPD-22214 SMILE CO[C@H](N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C([O-])=O)O1 C31H49NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-22214 InChI InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/p-2/b11-9+,15-13+/t20-,21-,22-,23+,24-,25-,27-,29+,31-/m1/s1 C31H49NO10 -2 Marvin 26.1 7 2026-09-18 +CPD-22214 InChIKey DOERNKDPZZWHPM-QTDQEMFMSA-L Marvin 26.1 7 2026-09-18 +CPD-22217 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO C23H40O3 0 Marvin 26.1 7 2026-09-18 +CPD-22217 InChI InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H40O3 0 Marvin 26.1 7 2026-09-18 +CPD-22217 InChIKey CUJUUWXZAQHCNC-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +CPD-22218 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC[NH3+] C22H38NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22218 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/b7-6-,10-9-,13-12-,16-15- C22H38NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22218 InChIKey DLHLOYYQQGSXCC-DOFZRALJSA-O Marvin 26.1 7 2026-09-18 +CPD-22219 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCc1ccc(O)c(O)c1 C28H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22219 InChI InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/p-1/b7-6-,10-9-,13-12-,16-15- C28H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22219 InChIKey MVVPIAAVGAWJNQ-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +CPD-2222 SMILE O[C@H](Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-2222 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-2222 InChIKey JVGVDSSUAVXRDY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +CPD-22220 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-22220 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-22220 InChIKey LAXQYRRMGGEGOH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-18 +CPD-22221 SMILE [NH3+][C@@H](CO)C(=O)CCCCCCCCCCCCCCC[*] C18H37NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22222 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-18 +CPD-22222 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-18 +CPD-22222 InChIKey XBFQFMCUPHZKTI-NZRYSPDRSA-L Marvin 26.1 7 2026-09-18 +CPD-22224 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C29H46O18P3 -5 Marvin 26.1 7 2026-09-18 +CPD-22224 InChI InChI=1S/C29H51O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)44-22(20-30)21-43-50(41,42)47-27-24(32)25(33)28(45-48(35,36)37)29(26(27)34)46-49(38,39)40/h6-7,9-10,12-13,15-16,22,24-30,32-34H,2-5,8,11,14,17-21H2,1H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/p-5/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25+,26+,27-,28-,29-/m1/s1 C29H46O18P3 -5 Marvin 26.1 7 2026-09-18 +CPD-22224 InChIKey GLUKSHUXVWQCSZ-XGEBHBQISA-I Marvin 26.1 7 2026-09-18 +CPD-22225 SMILE CC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-22225 InChI InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17?,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-22225 InChIKey DXWHOKCXBGLTMQ-IGTOTMRRSA-N Marvin 26.1 7 2026-09-18 +CPD-22226 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-18 +CPD-22226 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-18 +CPD-22226 InChIKey BDCFJMBXZCIVRH-NZRYSPDRSA-L Marvin 26.1 7 2026-09-18 +CPD-22227 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-22227 InChI InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 +CPD-22227 InChIKey XJLZCPIILZRCPS-ANMPWZFDSA-N Marvin 26.1 7 2026-09-18 +CPD-22228 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H72O5 0 Marvin 26.1 7 2026-09-18 +CPD-22228 InChI InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1 C41H72O5 0 Marvin 26.1 7 2026-09-18 +CPD-22228 InChIKey NSXLMTYRMFVYNT-IUJDHQGTSA-N Marvin 26.1 7 2026-09-18 +CPD-22229 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O19P3 -5 Marvin 26.1 7 2026-09-18 +CPD-22229 InChI InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1 C47H80O19P3 -5 Marvin 26.1 7 2026-09-18 +CPD-22229 InChIKey CNWINRVXAYPOMW-FCNJXWMTSA-I Marvin 26.1 7 2026-09-18 +CPD-22230 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O8P -2 Marvin 26.1 7 2026-09-18 +CPD-22230 InChI InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1 C41H71O8P -2 Marvin 26.1 7 2026-09-18 +CPD-22230 InChIKey AXJKOPKPNZMCIN-GSEBOFAUSA-L Marvin 26.1 7 2026-09-18 +CPD-22231 SMILE O[C@H]1C[C@H](O)[C@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22231 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22231 InChIKey ZVQAVWAHRUNNPG-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +CPD-22232 SMILE O[C@@H]1C[C@H](O)[C@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22232 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22232 InChIKey ZVQAVWAHRUNNPG-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 +CPD-22234 SMILE CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC C34H50O12 0 Marvin 26.1 7 2026-09-18 +CPD-22234 InChI InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 C34H50O12 0 Marvin 26.1 7 2026-09-18 +CPD-22234 InChIKey IXFPJGBNCFXKPI-FSIHEZPISA-N Marvin 26.1 7 2026-09-18 +CPD-22238 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H42NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22238 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-2/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H42NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22238 InChIKey PAGKVQGBMADPCS-XSQXPFHXSA-L Marvin 26.1 7 2026-09-18 +CPD-22239 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H46NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22239 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-2/t22-/m1/s1 C23H46NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22239 InChIKey GWPSWVKRTQYSAW-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 +CPD-22240 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H44NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22240 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b10-9-/t22-/m1/s1 C23H44NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22240 InChIKey VBNXVCGZJCGEKO-MZMPXXGTSA-L Marvin 26.1 7 2026-09-18 +CPD-22241 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C21H42NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22241 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-2/t20-/m1/s1 C21H42NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22241 InChIKey FIXMIXZULLAMCB-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 +CPD-22242 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H42NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22242 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h6-7,9-10,22,25-26H,2-5,8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b7-6-,10-9-/t22-/m1/s1 C23H42NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-22242 InChIKey SIFXNALWQVODIM-USWSLJGRSA-L Marvin 26.1 7 2026-09-18 +CPD-22243 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C20H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22243 InChI InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b10-9- C20H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22243 InChIKey HPFXACZRFJDURI-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-22244 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C20H39NO4S -2 Marvin 26.1 7 2026-09-18 +CPD-22244 InChI 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InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(27-26)17-15-18-22(25)23-19-20-24/h6-7,9-10,12-14,16,21,24,26H,2-5,8,11,15,17-20H2,1H3,(H,23,25)/p-1/b7-6-,10-9-,13-12-,16-14+/t21-/m1/s1 C22H36NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22251 InChIKey NRRVDWCDRSNOQC-CGVLYMEPSA-M Marvin 26.1 7 2026-09-18 +CPD-22252 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22252 InChI InChI=1S/C22H37NO4/c1-2-3-4-5-10-13-16-21(27-26)17-14-11-8-6-7-9-12-15-18-22(25)23-19-20-24/h7-11,13-14,17,21,24,26H,2-6,12,15-16,18-20H2,1H3,(H,23,25)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22252 InChIKey GCCVHONSOCKRRX-KUJNIBRASA-N Marvin 26.1 7 2026-09-18 +CPD-22253 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22253 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-22(26)23-19-20-24/h7-11,13-14,17,21,24-25H,2-6,12,15-16,18-20H2,1H3,(H,23,26)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H37NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22253 InChIKey SRDAATFQYBQFIF-KUJNIBRASA-N Marvin 26.1 7 2026-09-18 +CPD-22254 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22254 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)17-15-18-22(26)23-19-20-24/h6-7,9-10,12-14,16,21,24-25H,2-5,8,11,15,17-20H2,1H3,(H,23,26)/p-1/b7-6-,10-9-,13-12-,16-14+/t21-/m1/s1 C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22254 InChIKey MRNMGNVOYBTKOE-CGVLYMEPSA-M Marvin 26.1 7 2026-09-18 +CPD-22255 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22255 InChI InChI=1S/C22H37NO4/c1-2-3-13-16-21(27-26)17-14-11-9-7-5-4-6-8-10-12-15-18-22(25)23-19-20-24/h4-5,8-11,14,17,21,24,26H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,25)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22255 InChIKey FYTZHMGBXWXFFH-BPVVGZHASA-N Marvin 26.1 7 2026-09-18 +CPD-22256 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22256 InChI InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H37NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22256 InChIKey XZQKRCUYLKDPEK-BPVVGZHASA-N Marvin 26.1 7 2026-09-18 +CPD-22257 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/C=C/C[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22257 InChI InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h4-8,10-11,16,18-19,21,24H,2-3,9,12-15,17H2,1H3,(H,22,23)/p-1/b5-4+,8-6-,10-7+,16-11+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22257 InChIKey LGSROQVPGYXPPU-MZIOKOMLSA-M Marvin 26.1 7 2026-09-18 +CPD-22258 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/C[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22258 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h4-8,10-11,14,18-19,21-22H,2-3,9,12-13,15-17H2,1H3,(H,23,24)/p-1/b6-4+,7-5-,11-8+,14-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22258 InChIKey ZIGHCKCAANLNAL-CAALDXCPSA-M Marvin 26.1 7 2026-09-18 +CPD-22259 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22259 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22259 InChIKey AZHSPOPOMNJPFD-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 +CPD-22260 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22260 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22260 InChIKey YNHSGCYEQVDEOY-PNULVCHJSA-M Marvin 26.1 7 2026-09-18 +CPD-22261 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22261 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22261 InChIKey AZHSPOPOMNJPFD-YLMOWEDUSA-M Marvin 26.1 7 2026-09-18 +CPD-22262 SMILE CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22262 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22262 InChIKey YNHSGCYEQVDEOY-VFDAXCTFSA-M Marvin 26.1 7 2026-09-18 +CPD-22263 SMILE CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22263 InChI InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22263 InChIKey IXAQOQZEOGMIQS-JEWNPAEBSA-M Marvin 26.1 7 2026-09-18 +CPD-22264 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22264 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22264 InChIKey ZPAJZAMPZXISSE-LFWGYIOGSA-M Marvin 26.1 7 2026-09-18 +CPD-22265 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22265 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/p+1/t16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22265 InChIKey VCYNHQOAZQMPOJ-TZNORDHQSA-O Marvin 26.1 7 2026-09-18 +CPD-22266 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22266 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/p+1/t16-,17-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22266 InChIKey XCAKPWXDUSEAEH-HMLYJFOKSA-O Marvin 26.1 7 2026-09-18 +CPD-22267 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22267 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22267 InChIKey KWVISVAMQJWJSZ-INULWVDGSA-O Marvin 26.1 7 2026-09-18 +CPD-22268 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22268 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/p+1/t16-,17+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22268 InChIKey XCAKPWXDUSEAEH-KBJXEFJHSA-O Marvin 26.1 7 2026-09-18 +CPD-22269 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22269 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/p+1/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22269 InChIKey VCYNHQOAZQMPOJ-XGHVASCSSA-O Marvin 26.1 7 2026-09-18 +CPD-22270 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22270 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22270 InChIKey XYNPYHXGMWJBLV-RFGPBLIYSA-O Marvin 26.1 7 2026-09-18 +CPD-22271 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22271 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 +CPD-22271 InChIKey OKORHWXYDBSYNO-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +CPD-22272 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H66FeN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-22272 InChI InChI=1S/C54H68N4O5.Fe/c1-11-40-36(7)45-30-50-54(51(59)23-15-22-35(6)21-14-20-34(5)19-13-18-33(4)17-12-16-32(2)3)39(10)46(58-50)28-43-37(8)41(24-26-52(60)61)48(56-43)31-49-42(25-27-53(62)63)38(9)44(57-49)29-47(40)55-45;/h11,16,18,20,22,28-31,51,56,58-59H,1,12-15,17,19,21,23-27H2,2-10H3,(H,60,61)(H,62,63);/q;+2/p-2/b33-18+,34-20+,35-22+,43-28-,44-29-,45-30-,46-28-,47-29-,48-31-,49-31-,50-30-;/t51-;/m0./s1 C54H66FeN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-22272 InChIKey QXQGIHMRBSYBJB-CBUJNQMOSA-L Marvin 26.1 7 2026-09-18 +CPD-22273 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H64FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-22273 InChI InChI=1S/C54H66N4O4.Fe/c1-11-41-37(7)47-31-50-42(24-13-12-18-34(4)20-15-22-36(6)23-16-21-35(5)19-14-17-33(2)3)38(8)45(56-50)29-46-39(9)43(25-27-53(59)60)51(57-46)32-52-44(26-28-54(61)62)40(10)48(58-52)30-49(41)55-47;/h11,13,17-18,21-22,24,29-32,55,58H,1,12,14-16,19-20,23,25-28H2,2-10H3,(H,59,60)(H,61,62);/q;+2/p-2/b24-13+,34-18+,35-21+,36-22+,45-29-,46-29-,47-31-,48-30-,49-30-,50-31-,51-32-,52-32-; C54H64FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-22273 InChIKey FAKIAYSHNMSEGO-CABQFBGCSA-L Marvin 26.1 7 2026-09-18 +CPD-22274 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H56FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-22274 InChI InChI=1S/C49H58N4O4.Fe/c1-10-36-32(6)42-27-45-37(20-12-11-16-30(4)18-14-19-31(5)17-13-15-29(2)3)33(7)40(51-45)25-41-34(8)38(21-23-48(54)55)46(52-41)28-47-39(22-24-49(56)57)35(9)43(53-47)26-44(36)50-42;/h10,12,15-16,19-20,25-28,50,53H,1,11,13-14,17-18,21-24H2,2-9H3,(H,54,55)(H,56,57);/q;+2/p-2/b20-12+,30-16+,31-19+,40-25-,41-25-,42-27-,43-26-,44-26-,45-27-,46-28-,47-28-; C49H56FeN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-22274 InChIKey XENWPCMTXCIIEM-YSKCIBOZSA-L Marvin 26.1 7 2026-09-18 +CPD-22275 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C54H65FeN4O6 1 Marvin 26.1 7 2026-09-18 +CPD-22275 InChI InChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,56,59-60H,1,11-14,16,18,20,22-26H2,2-9H3,(H,61,62)(H,63,64);/q;+2/p-1/b33-17+,34-19+,35-21+,42-31?,43-27-,44-29?,45-28?,47-30?;/t51-;/m0./s1 C54H65FeN4O6 1 Marvin 26.1 7 2026-09-18 +CPD-22275 InChIKey ZJCAXRLRBJKRCZ-PVMNYXOSSA-M Marvin 26.1 7 2026-09-18 +CPD-22276 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H38NO6P -1 Marvin 26.1 7 2026-09-18 +CPD-22277 SMILE CC(CO)CC[C@@H](O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-18 +CPD-22277 InChI InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3/t16?,17-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 +CPD-22277 InChIKey HJMSZKKOQIZOLJ-FHHVFETLSA-N Marvin 26.1 7 2026-09-18 +CPD-22278 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H42NO 1 Marvin 26.1 7 2026-09-18 +CPD-22278 InChI InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-25H,5-12,14-15H2,1-4H3/p+1/t16-,17+,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H42NO 1 Marvin 26.1 7 2026-09-18 +CPD-22278 InChIKey XRXKXXULHUCVCA-OGMJMOSOSA-O Marvin 26.1 7 2026-09-18 +CPD-22279 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 +CPD-22279 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-18,20-25H,5-15H2,1-4H3/p+1/t16-,17+,18?,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 +CPD-22279 InChIKey DCQBOIHKCBTVFH-XCIZRCLMSA-O Marvin 26.1 7 2026-09-18 +CPD-22280 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H46NO 1 Marvin 26.1 7 2026-09-18 +CPD-22280 InChI InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/p+1/t16-,17+,18?,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H46NO 1 Marvin 26.1 7 2026-09-18 +CPD-22280 InChIKey JALVTHFTYRPDMB-NMZJTGJESA-O Marvin 26.1 7 2026-09-18 +CPD-22281 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 C8H4BrClNO4S -1 Marvin 26.1 7 2026-09-18 +CPD-22281 InChI InChI=1S/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)/p-1 C8H4BrClNO4S -1 Marvin 26.1 7 2026-09-18 +CPD-22281 InChIKey KZKSBQXQOQUOQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22282 SMILE CC(O)CC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22282 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22282 InChIKey HSJKGGMUJITCBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22283 SMILE O=Cc1ccncc1 C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-22283 InChI InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-22283 InChIKey BGUWFUQJCDRPTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22284 SMILE OC[C@@H](O)[C@@H](O)CC=O C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22284 InChI InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22284 InChIKey ASJSAQIRZKANQN-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 +CPD-22286 SMILE OC[C@H]1O[C@H](O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22286 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5-/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22286 InChIKey PDWIQYODPROSQH-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 +CPD-22287 SMILE OC[C@H]1O[C@@H](O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22287 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-22287 InChIKey PDWIQYODPROSQH-VPENINKCSA-N Marvin 26.1 7 2026-09-18 +CPD-22288 SMILE O[C@@H]1COC(=O)C[C@@H]1O C5H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-22288 InChI InChI=1S/C5H8O4/c6-3-1-5(8)9-2-4(3)7/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-22288 InChIKey WJMBPCQZHJVZHJ-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 +CPD-22290 SMILE OC[C@@H](O)C(=O)CC([O-])=O C5H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22290 InChI InChI=1S/C5H8O5/c6-2-4(8)3(7)1-5(9)10/h4,6,8H,1-2H2,(H,9,10)/p-1/t4-/m1/s1 C5H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22290 InChIKey FNWZJGILAMUKQY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-22292 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CO C24H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22292 InChI InChI=1S/C24H40N7O19P3S/c1-24(2,18(36)21(37)27-4-3-14(34)26-5-6-54-23(38)12(33)7-32)9-47-53(44,45)50-52(42,43)46-8-13-17(49-51(39,40)41)16(35)22(48-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32-33,35-36H,3-9H2,1-2H3,(H,26,34)(H,27,37)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22292 InChIKey KITNIIFVURZODI-AGCMQPJKSA-I Marvin 26.1 7 2026-09-18 +CPD-22294 SMILE c1ccc2cnncc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-18 +CPD-22294 InChI InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H C8H6N2 0 Marvin 26.1 7 2026-09-18 +CPD-22294 InChIKey LFSXCDWNBUNEEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22295 SMILE Oc1cccc2cnccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-22295 InChI InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-22295 InChIKey CSNXUYRHPXGSJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22296 SMILE c1ccc2ncncc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-18 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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C25H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-22299 InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 C25H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-22299 InChIKey GRQROVWZGGDYSW-ZQMFMVRBSA-N Marvin 26.1 7 2026-09-18 +CPD-223 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +CPD-223 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +CPD-223 InChIKey HDYANYHVCAPMJV-NTWGTYGRSA-J Marvin 26.1 7 2026-09-18 +CPD-22303 SMILE CC([O-])=N[C@@H](COC(C)=O)C([O-])=O C7H9NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-22303 InChI InChI=1S/C7H11NO5/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/p-2/t6-/m0/s1 C7H9NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-22303 InChIKey PTARIFVUPQMDHN-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +CPD-22304 SMILE Oc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1I C13H12INO5 0 Marvin 26.1 7 2026-09-18 +CPD-22304 InChI InChI=1S/C13H12INO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2 C13H12INO5 0 Marvin 26.1 7 2026-09-18 +CPD-22304 InChIKey JITCCUITUOPXAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22306 SMILE ON1C(=O)CCC1=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22306 InChI InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2 C4H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22306 InChIKey NQTADLQHYWFPDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22307 SMILE O[C@@H]1C[C@@](O)(O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 +CPD-22307 InChI InChI=1S/C7H13O10P/c8-3-1-7(12,6(10)11)17-4(5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,5+,7-/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 +CPD-22307 InChIKey QOYBDYMPWLOFKG-YCHQMNKZSA-K Marvin 26.1 7 2026-09-18 +CPD-22308 SMILE CC1CCC(=O)O1 C5H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22308 InChI InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22308 InChIKey GAEKPEKOJKCEMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22309 SMILE [NH3+][C@@H](CCSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-22309 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-22309 InChIKey ILRYLPWNYFXEMH-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 +CPD-22311 SMILE OOS([O-])(=O)=O HO5S -1 Marvin 26.1 7 2026-09-18 +CPD-22311 InChI InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1 HO5S -1 Marvin 26.1 7 2026-09-18 +CPD-22311 InChIKey FHHJDRFHHWUPDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22313 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22313 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22313 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-18 +CPD-22314 SMILE [Co+].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-18 +CPD-22314 InChI InChI=1S/C48H73N11O8.CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;/q;;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-18 +CPD-22314 InChIKey GGVNUEYERBMHGS-VUCSARQQSA-K Marvin 26.1 7 2026-09-18 +CPD-22315 SMILE O.[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-18 +CPD-22315 InChI InChI=1S/C48H73N11O8.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;1H2/q;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-18 +CPD-22315 InChIKey PUBCAJGBHUXWNZ-VUCSARQQSA-K Marvin 26.1 7 2026-09-18 +CPD-22316 SMILE O.[Co++].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-18 +CPD-22316 InChI InChI=1S/C48H73N11O8.CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;1H2/q;;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;;/m1.../s1 C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-18 +CPD-22316 InChIKey LKOGOCUTTQBRDA-LDIWWUKTSA-K Marvin 26.1 7 2026-09-18 +CPD-22317 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-22319 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](C)C([O-])=O)CCC1=O C15H21NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-22319 InChI InChI=1S/C15H23NO4/c1-3-4-5-6-12-11(7-8-13(12)17)9-14(18)16-10(2)15(19)20/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,18)(H,19,20)/p-2/b5-4-/t10-,11+,12+/m0/s1 C15H21NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-22319 InChIKey GQOBLZKNJFFBSM-PWUVMTTMSA-L Marvin 26.1 7 2026-09-18 +CPD-22323 SMILE COc1c(O)ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc12 C15H19NO11 0 Marvin 26.1 7 2026-09-18 +CPD-22323 InChI InChI=1S/C15H19NO11/c1-24-12-6(18)3-2-5-11(12)26-15(13(22)16(5)23)27-14-10(21)9(20)8(19)7(4-17)25-14/h2-3,7-10,14-15,17-21,23H,4H2,1H3/t7-,8-,9+,10-,14+,15?/m1/s1 C15H19NO11 0 Marvin 26.1 7 2026-09-18 +CPD-22323 InChIKey KLMJJYDVWFCOQY-FTDMXLNHSA-N Marvin 26.1 7 2026-09-18 +CPD-22324 SMILE COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1OC C16H21NO11 0 Marvin 26.1 7 2026-09-18 +CPD-22324 InChI InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3/t8-,9-,10+,11-,15+,16?/m1/s1 C16H21NO11 0 Marvin 26.1 7 2026-09-18 +CPD-22324 InChIKey CFUFRWCJGZYVHK-FJDPONSTSA-N Marvin 26.1 7 2026-09-18 +CPD-22325 SMILE CON1C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)c(OC)ccc12 C17H23NO11 0 Marvin 26.1 7 2026-09-18 +CPD-22325 InChI InChI=1S/C17H23NO11/c1-24-8-5-4-7-13(14(8)25-2)28-17(15(23)18(7)26-3)29-16-12(22)11(21)10(20)9(6-19)27-16/h4-5,9-12,16-17,19-22H,6H2,1-3H3/t9-,10-,11+,12-,16+,17?/m1/s1 C17H23NO11 0 Marvin 26.1 7 2026-09-18 +CPD-22325 InChIKey AJLYPYKZKJKHKI-FPUYRSMXSA-N Marvin 26.1 7 2026-09-18 +CPD-22326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC(=C)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22326 InChI InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t5-,7-,8-,11-/m1/s1 C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22326 InChIKey UDKOVCTYZZOZNL-IOSLPCCCSA-J Marvin 26.1 7 2026-09-18 +CPD-22327 SMILE O[C@H](COP([O-])(=O)OC(=C)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 +CPD-22327 InChI InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t13-,14+,15-/m0/s1 C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 +CPD-22327 InChIKey VXQYYXJOSRZXMW-ZNMIVQPWSA-L Marvin 26.1 7 2026-09-18 +CPD-22328 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c3nc([O-])nc([O-])c3[N+](=O)c2cc1C C27H31N9O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD-22328 InChI InChI=1S/C27H33N9O16P2/c1-10-3-12-13(4-11(10)2)36(44)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-20(40)21(41)26(51-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5-,28,29,30,32,33,42,43,44,45,46,47,48)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD-22328 InChIKey KAFMIYRNXPHCDK-UYBVJOGSSA-L Marvin 26.1 7 2026-09-18 +CPD-22329 SMILE 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InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/p-3/b11-8+/t12-,14+,16-/m0/s1 C16H27O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-22335 InChIKey ZODJECNQEXUGEC-WBUYXRLSSA-K Marvin 26.1 7 2026-09-18 +CPD-22336 SMILE C[C@@H]1[C@@H](C)[C@](C)(CC\C(C)=C\CO)C(C)=C1C C16H28O 0 Marvin 26.1 7 2026-09-18 +CPD-22336 InChI InChI=1S/C16H28O/c1-11(8-10-17)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14,17H,7,9-10H2,1-6H3/b11-8+/t12-,14+,16-/m0/s1 C16H28O 0 Marvin 26.1 7 2026-09-18 +CPD-22336 InChIKey JTSQCFSGXBVYNF-WBUYXRLSSA-N Marvin 26.1 7 2026-09-18 +CPD-22339 SMILE ClC1=CC(=O)C=C(Cl)C1=O C6H2Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-22339 InChI InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H C6H2Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-22339 InChIKey JCARTGJGWCGSSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22340 SMILE [O-]C1=CC(=O)C=C(Cl)C1=O C6H2ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22340 InChI 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Marvin 26.1 7 2026-09-18 +CPD-22363 InChI InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22363 InChIKey IPBVNPXQWQGGJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22364 SMILE C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-22364 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-22364 InChIKey ZDKZHVNKFOXMND-ZQARSLAVSA-N Marvin 26.1 7 2026-09-18 +CPD-22365 SMILE C[C@H]1CC[C@@H]2[C@@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-22365 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9+/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-22365 InChIKey ZDKZHVNKFOXMND-CNUIFLNQSA-N Marvin 26.1 7 2026-09-18 +CPD-22366 SMILE C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-18 +CPD-22366 InChI 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InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 C16H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-22368 InChIKey HOKQPTUPMSNUAF-OGJQONSISA-M Marvin 26.1 7 2026-09-18 +CPD-22369 SMILE C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 C15H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-22369 InChI InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1 C15H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-22369 InChIKey UBAIOTDKPLIEDD-RNCITLLOSA-N Marvin 26.1 7 2026-09-18 +CPD-22370 SMILE C[C@@H]1CC[C@@H]2[C@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22370 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22370 InChIKey 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InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 +CPD-22373 SMILE CC(C)=CCC\C(C)=C\CS C10H18S 0 Marvin 26.1 7 2026-09-18 +CPD-22373 InChI InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C10H18S 0 Marvin 26.1 7 2026-09-18 +CPD-22373 InChIKey FACAUSJJVBMWLV-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 +CPD-22374 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-18 +CPD-22374 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-18 +CPD-22374 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-22375 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O12 0 Marvin 26.1 7 2026-09-18 +CPD-22375 InChI InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1 C22H22O12 0 Marvin 26.1 7 2026-09-18 +CPD-22375 InChIKey CCQDWIRWKWIUKK-QKYBYQKWSA-N Marvin 26.1 7 2026-09-18 +CPD-22376 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C22H23N3O7S -2 Marvin 26.1 7 2026-09-18 +CPD-22376 InChI InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-2/t9-,10-,13+,14+,15-,16-/m1/s1 C22H23N3O7S -2 Marvin 26.1 7 2026-09-18 +CPD-22376 InChIKey JUZNIMUFDBIJCM-ANEDZVCMSA-L Marvin 26.1 7 2026-09-18 +CPD-22377 SMILE [Fe+3].CC(O)=N[C@H]1CCCN(O)C(=O)C=C(C)CCOC(=O)[C@H](CCCN(O)C(=O)\C=C(C)/CCOC(=O)[C@H](CCCN(O)C(=O)C=C(C)CCOC1=O)N=C(C)[O-])N=C(C)[O-] C39H58FeN6O15 1 Marvin 26.1 7 2026-09-18 +CPD-22377 InChI InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q;+3/p-2/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1 C39H58FeN6O15 1 Marvin 26.1 7 2026-09-18 +CPD-22377 InChIKey LENNKTLIRMTIBL-IJGXQDLJSA-L Marvin 26.1 7 2026-09-18 +CPD-22378 SMILE [Fe+3].C\C(CCO)=C\C(=O)N(O)CCC[C@@H]1N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C([O-])CN=C1[O-] C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-18 +CPD-22378 InChI InChI=1S/C41H67N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/q;+3/p-5/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1 C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-18 +CPD-22378 InChIKey OUYVUCFLMSWCSW-RQCMKQRDSA-I Marvin 26.1 7 2026-09-18 +CPD-22379 SMILE CCCCCCCC(=O)OCC C10H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-22379 InChI InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-22379 InChIKey YYZUSRORWSJGET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22380 SMILE CCCCCCCCCC(=O)OCC C12H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-22380 InChI InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 C12H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-22380 InChIKey RGXWDWUGBIJHDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22381 SMILE CCCC(=O)OCC C6H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-22381 InChI InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 C6H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-22381 InChIKey OBNCKNCVKJNDBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22382 SMILE [NH3+]C(Cc1ccc(O)c(c1)-c1cc(CC([NH3+])C([O-])=O)ccc1O)C([O-])=O C18H20N2O6 0 Marvin 26.1 7 2026-09-18 +CPD-22382 InChI InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26) C18H20N2O6 0 Marvin 26.1 7 2026-09-18 +CPD-22382 InChIKey OQALFHMKVSJFRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22385 SMILE O\C(=C/CC=C)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22385 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1/b5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-22385 InChIKey SULAOKHHYKGIPB-PLNGDYQASA-M Marvin 26.1 7 2026-09-18 +CPD-22387 SMILE OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F C13H12F2N6O 0 Marvin 26.1 7 2026-09-18 +CPD-22387 InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C13H12F2N6O 0 Marvin 26.1 7 2026-09-18 +CPD-22387 InChIKey RFHAOTPXVQNOHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22388 SMILE CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O C14H13BN2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-22388 InChI InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3 C14H13BN2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-22388 InChIKey UQIDNSKBUXCODH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22389 SMILE CCCCN=C(O)n1c(nc2ccccc12)[NH+]=C([O-])OC C14H18N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-22389 InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C14H18N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-22389 InChIKey RIOXQFHNBCKOKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22392 SMILE CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C C21H46NO4P 0 Marvin 26.1 7 2026-09-18 +CPD-22392 InChI InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 C21H46NO4P 0 Marvin 26.1 7 2026-09-18 +CPD-22392 InChIKey PQLXHQMOHUQAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22393 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H](N=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=[N+]1c1cc(O)c(O)cc1CC2N=C([O-])CC[C@H]([NH3+])C([O-])=O C56H81N18O22 -7 Marvin 26.1 7 2026-09-18 +CPD-22393 InChI InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h21-22,25-28,30-38,43-44,75-76,79-80,95-96H,3-20,23-24,57H2,1-2H3,(H17,58,59,61,62,63,64,65,66,67,68,69,70,71,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p-7/t27?,28?,30-,31-,32-,33-,34-,35?,36-,37-,38-,43-,44-/m0/s1 C56H81N18O22 -7 Marvin 26.1 7 2026-09-18 +CPD-22393 InChIKey XJMZYXAYMUPRNW-RORTWUPQSA-G Marvin 26.1 7 2026-09-18 +CPD-22395 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CC[NH2+]C2=C(C=C3C=C([O-])C(=O)C=C3[NH+]12)N=C([O-])CCC(N)=O C55H78N18O21 -6 Marvin 26.1 7 2026-09-18 +CPD-22395 InChI InChI=1S/C55H84N18O21/c1-27(78)43-53(91)60-15-4-3-8-30(46(84)64-33(11-7-19-72(94)26-77)49(87)69-44(28(2)79)54(92)70-43)63-47(85)32(10-6-18-71(93)25-76)66-50(88)35(23-74)67-48(86)31(9-5-16-61-55(57)58)65-51(89)36(24-75)68-52(90)37-14-17-59-45-34(62-42(83)13-12-41(56)82)20-29-21-39(80)40(81)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,59,74-75,78-80,93-94H,3-19,23-24H2,1-2H3,(H2,56,82)(H,60,91)(H,62,83)(H,63,85)(H,64,84)(H,65,89)(H,66,88)(H,67,86)(H,68,90)(H,69,87)(H,70,92)(H4,57,58,61)/p-6/t27?,28?,30-,31-,32-,33-,35-,36-,37-,43-,44-/m0/s1 C55H78N18O21 -6 Marvin 26.1 7 2026-09-18 +CPD-22395 InChIKey DAAUVFZUXIGOCK-ZGTZLUHZSA-H Marvin 26.1 7 2026-09-18 +CPD-22396 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCCN=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C55H75N17O22 -8 Marvin 26.1 7 2026-09-18 +CPD-22396 InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,58,73-74,77-79,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/p-8/t27?,28-,30+,31+,32+,33+,35+,36+,37+,43+,44+/m1/s1 C55H75N17O22 -8 Marvin 26.1 7 2026-09-18 +CPD-22396 InChIKey NYBSHYBITMVDLL-DJDUQRCKSA-F Marvin 26.1 7 2026-09-18 +CPD-22397 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCCN=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC(=O)C([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C56H75N17O23 -8 Marvin 26.1 7 2026-09-18 +CPD-22397 InChI InChI=1S/C56H83N17O23/c1-27(78)43-53(91)60-15-4-3-8-30(46(84)64-33(11-7-19-72(96)26-77)49(87)69-44(28(2)79)54(92)70-43)63-47(85)32(10-6-18-71(95)25-76)66-50(88)35(23-74)67-48(86)31(9-5-16-61-56(57)58)65-51(89)36(24-75)68-52(90)37-14-17-59-45-34(62-42(83)13-12-39(80)55(93)94)20-29-21-40(81)41(82)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,59,74-75,78-79,81,95-96H,3-19,23-24H2,1-2H3,(H,60,91)(H,62,83)(H,63,85)(H,64,84)(H,65,89)(H,66,88)(H,67,86)(H,68,90)(H,69,87)(H,70,92)(H,93,94)(H4,57,58,61)/p-8/t27?,28?,30-,31-,32-,33-,35-,36-,37-,43-,44-/m0/s1 C56H75N17O23 -8 Marvin 26.1 7 2026-09-18 +CPD-22397 InChIKey QQEIZVGDTXMQMC-ZGTZLUHZSA-F Marvin 26.1 7 2026-09-18 +CPD-22398 SMILE [O-]C(=N)CCC([O-])=N C4H6N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-22398 InChI InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)/p-2 C4H6N2O2 -2 Marvin 26.1 7 2026-09-18 +CPD-22398 InChIKey SNCZNSNPXMPCGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-22399 SMILE OC(CC([O-])=N)C([O-])=N C4H6N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-22399 InChI InChI=1S/C4H8N2O3/c5-3(8)1-2(7)4(6)9/h2,7H,1H2,(H2,5,8)(H2,6,9)/p-2 C4H6N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-22399 InChIKey GYNXTHOOAGYMOK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-224 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-224 InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-224 InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-18 +CPD-22400 SMILE CC(=O)CC(=O)CC([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22400 InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C6H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22400 InChIKey ILJSQTXMGCGYMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22401 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-22401 InChI InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-22401 InChIKey YKDFVXJTYIVYPM-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 +CPD-22402 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C56H100N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD-22402 InChI InChI=1S/C56H106N2O23P2/c1-5-9-13-17-19-23-27-29-39(60)33-45(64)57-49-53(78-47(66)35-41(62)31-25-21-15-11-7-3)51(68)44(77-56(49)81-83(72,73)74)38-75-55-50(58-46(65)34-40(61)30-28-24-20-18-14-10-6-2)54(52(43(37-59)76-55)80-82(69,70)71)79-48(67)36-42(63)32-26-22-16-12-8-4/h39-44,49-56,59-63,68H,5-38H2,1-4H3,(H,57,64)(H,58,65)(H2,69,70,71)(H2,72,73,74)/p-6/t39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 C56H100N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD-22402 InChIKey WJWYEGNYBHQNFI-JJHJVXLJSA-H Marvin 26.1 7 2026-09-18 +CPD-22403 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C56H101N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD-22403 InChI InChI=1S/C56H105N2O20P/c1-5-9-13-17-19-23-27-29-39(60)33-45(64)57-49-53(76-47(66)35-41(62)31-25-21-15-11-7-3)51(68)43(37-59)74-55(49)73-38-44-52(69)54(77-48(67)36-42(63)32-26-22-16-12-8-4)50(56(75-44)78-79(70,71)72)58-46(65)34-40(61)30-28-24-20-18-14-10-6-2/h39-44,49-56,59-63,68-69H,5-38H2,1-4H3,(H,57,64)(H,58,65)(H2,70,71,72)/p-4/t39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 C56H101N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD-22403 InChIKey AURQFYQUSYURMF-JJHJVXLJSA-J Marvin 26.1 7 2026-09-18 +CPD-22404 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C28H51NO12P -3 Marvin 26.1 7 2026-09-18 +CPD-22404 InChI InChI=1S/C28H54NO12P/c1-3-5-7-9-10-12-14-15-20(31)17-23(33)29-25-27(26(35)22(19-30)39-28(25)41-42(36,37)38)40-24(34)18-21(32)16-13-11-8-6-4-2/h20-22,25-28,30-32,35H,3-19H2,1-2H3,(H,29,33)(H2,36,37,38)/p-3/t20-,21-,22-,25-,26-,27-,28-/m1/s1 C28H51NO12P -3 Marvin 26.1 7 2026-09-18 +CPD-22404 InChIKey LOBPOQGOQGYAHI-DPFHVQFFSA-K Marvin 26.1 7 2026-09-18 +CPD-22405 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C37H61N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22405 InChI InChI=1S/C37H65N3O20P2/c1-3-5-7-9-10-12-14-15-23(42)19-28(45)38-30-34(58-29(46)20-24(43)16-13-11-8-6-4-2)32(48)25(21-41)57-36(30)59-62(53,54)60-61(51,52)55-22-26-31(47)33(49)35(56-26)40-18-17-27(44)39-37(40)50/h17-18,23-26,30-36,41-43,47-49H,3-16,19-22H2,1-2H3,(H,38,45)(H,51,52)(H,53,54)(H,39,44,50)/p-4/t23-,24-,25-,26-,30-,31-,32-,33-,34-,35-,36-/m1/s1 C37H61N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22405 InChIKey FHEIHCQRCXSKNN-RKCRLOLOSA-J Marvin 26.1 7 2026-09-18 +CPD-22406 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C25H41N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-22406 InChI InChI=1S/C25H43N3O18P2/c1-2-3-4-5-6-7-13(30)10-17(32)44-22-18(26)24(43-14(11-29)20(22)34)45-48(39,40)46-47(37,38)41-12-15-19(33)21(35)23(42-15)28-9-8-16(31)27-25(28)36/h8-9,13-15,18-24,29-30,33-35H,2-7,10-12,26H2,1H3,(H,37,38)(H,39,40)(H,27,31,36)/p-2/t13-,14-,15-,18-,19-,20-,21-,22-,23-,24-/m1/s1 C25H41N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-22406 InChIKey ZXQUJPKYBOLRGO-HBWRTEFESA-L Marvin 26.1 7 2026-09-18 +CPD-22407 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C27H41N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22407 InChI InChI=1S/C27H45N3O19P2/c1-3-4-5-6-7-8-15(33)11-19(35)47-24-20(28-14(2)32)26(46-16(12-31)22(24)37)48-51(42,43)49-50(40,41)44-13-17-21(36)23(38)25(45-17)30-10-9-18(34)29-27(30)39/h9-10,15-17,20-26,31,33,36-38H,3-8,11-13H2,1-2H3,(H,28,32)(H,40,41)(H,42,43)(H,29,34,39)/p-4/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 C27H41N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22407 InChIKey MQPZMQHQQMJGDE-MCDYFTFASA-J Marvin 26.1 7 2026-09-18 +CPD-22408 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C64H111N2O30P2 -7 Marvin 26.1 7 2026-09-18 +CPD-22408 InChI InChI=1S/C64H118N2O30P2/c1-5-9-13-17-19-23-27-29-41(68)33-49(74)65-53-59(92-51(76)35-43(70)31-25-21-15-11-7-3)56(79)47(90-62(53)96-98(85,86)87)39-88-61-54(66-50(75)34-42(69)30-28-24-20-18-14-10-6-2)60(93-52(77)36-44(71)32-26-22-16-12-8-4)58(95-97(82,83)84)48(91-61)40-89-64(63(80)81)37-45(72)55(78)57(94-64)46(73)38-67/h41-48,53-62,67-73,78-79H,5-40H2,1-4H3,(H,65,74)(H,66,75)(H,80,81)(H2,82,83,84)(H2,85,86,87)/p-7/t41-,42-,43-,44-,45-,46-,47-,48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-/m1/s1 C64H111N2O30P2 -7 Marvin 26.1 7 2026-09-18 +CPD-22408 InChIKey DWSNIADVQUGCDX-BSDFNNATSA-G Marvin 26.1 7 2026-09-18 +CPD-22409 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C72H122N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22409 InChI InChI=1S/C72H130N2O37P2/c1-5-9-13-17-19-23-27-29-43(77)33-53(84)73-57-65(105-55(86)35-45(79)31-25-21-15-11-7-3)61(90)51(103-68(57)111-113(98,99)100)41-101-67-58(74-54(85)34-44(78)30-28-24-20-18-14-10-6-2)66(106-56(87)36-46(80)32-26-22-16-12-8-4)64(110-112(95,96)97)52(104-67)42-102-71(69(91)92)38-50(60(89)63(108-71)49(83)40-76)107-72(70(93)94)37-47(81)59(88)62(109-72)48(82)39-75/h43-52,57-68,75-83,88-90H,5-42H2,1-4H3,(H,73,84)(H,74,85)(H,91,92)(H,93,94)(H2,95,96,97)(H2,98,99,100)/p-8/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-/m1/s1 C72H122N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22409 InChIKey OQKBBRPSNGVKCZ-AABJRLNPSA-F Marvin 26.1 7 2026-09-18 +CPD-22410 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C84H144N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22410 InChI InChI=1S/C84H152N2O38P2/c1-6-11-16-21-24-25-28-33-38-43-66(97)115-57(42-37-32-27-23-18-13-8-3)47-65(96)86-70-78(119-68(99)46-56(91)41-35-30-20-15-10-5)76(123-125(107,108)109)63(53-114-83(81(103)104)49-61(72(101)75(121-83)60(94)51-88)120-84(82(105)106)48-58(92)71(100)74(122-84)59(93)50-87)117-79(70)113-52-62-73(102)77(118-67(98)45-55(90)40-34-29-19-14-9-4)69(80(116-62)124-126(110,111)112)85-64(95)44-54(89)39-36-31-26-22-17-12-7-2/h54-63,69-80,87-94,100-102H,6-53H2,1-5H3,(H,85,95)(H,86,96)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H144N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22410 InChIKey SGXWLWCABLLZGO-NCPRQVQQSA-F Marvin 26.1 7 2026-09-18 +CPD-22411 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C96H166N2O39P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22411 InChI InChI=1S/C96H174N2O39P2/c1-7-13-19-25-29-31-35-41-47-53-77(108)127-67(51-45-39-33-27-21-15-9-3)57-75(106)97-81-89(131-79(110)55-65(101)49-43-37-23-17-11-5)85(114)73(129-92(81)137-139(122,123)124)63-125-91-82(98-76(107)58-68(52-46-40-34-28-22-16-10-4)128-78(109)54-48-42-36-32-30-26-20-14-8-2)90(132-80(111)56-66(102)50-44-38-24-18-12-6)88(136-138(119,120)121)74(130-91)64-126-95(93(115)116)60-72(84(113)87(134-95)71(105)62-100)133-96(94(117)118)59-69(103)83(112)86(135-96)70(104)61-99/h65-74,81-92,99-105,112-114H,7-64H2,1-6H3,(H,97,106)(H,98,107)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H166N2O39P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22411 InChIKey HAWNZZCAGHQXII-ZNNGUKKNSA-F Marvin 26.1 7 2026-09-18 +CPD-22412 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C86H148N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22412 InChI InChI=1S/C86H156N2O37P2/c1-6-11-16-21-25-27-31-36-41-46-68(97)116-58(44-39-34-29-23-18-13-8-3)49-66(95)87-71-76(103)74(101)64(118-82(71)125-127(111,112)113)55-114-81-72(88-67(96)50-59(45-40-35-30-24-19-14-9-4)117-69(98)47-42-37-32-28-26-22-17-12-7-2)80(120-70(99)48-57(91)43-38-33-20-15-10-5)79(124-126(108,109)110)65(119-81)56-115-85(83(104)105)52-63(75(102)78(122-85)62(94)54-90)121-86(84(106)107)51-60(92)73(100)77(123-86)61(93)53-89/h57-65,71-82,89-94,100-103H,6-56H2,1-5H3,(H,87,95)(H,88,96)(H,104,105)(H,106,107)(H2,108,109,110)(H2,111,112,113)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H148N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22412 InChIKey AFRVPHJRPOZQJU-BFUNWLEWSA-F Marvin 26.1 7 2026-09-18 +CPD-22413 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)[C@@H](O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C96H166N2O40P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22413 InChI InChI=1S/C96H174N2O40P2/c1-7-13-19-25-29-31-35-41-47-53-77(109)128-66(50-44-38-32-27-21-15-9-3)56-75(107)98-81-89(133-79(111)55-65(102)49-43-37-24-18-12-6)87(137-139(120,121)122)74(63-127-95(93(116)117)59-72(83(113)86(135-95)71(106)61-100)134-96(94(118)119)58-69(104)82(112)85(136-96)70(105)60-99)131-91(81)126-62-73-84(114)88(132-78(110)54-64(101)48-42-36-23-17-11-5)80(92(130-73)138-140(123,124)125)97-76(108)57-67(51-45-39-33-28-22-16-10-4)129-90(115)68(103)52-46-40-34-30-26-20-14-8-2/h64-74,80-89,91-92,99-106,112-114H,7-63H2,1-6H3,(H,97,108)(H,98,107)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-8/t64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,91-,92-,95-,96-/m1/s1 C96H166N2O40P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22413 InChIKey UELNRKCJROZCIY-UVQJVSTKSA-F Marvin 26.1 7 2026-09-18 +CPD-22414 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)[C@@H](O)CCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C86H148N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22414 InChI InChI=1S/C86H156N2O38P2/c1-6-11-16-21-25-27-31-36-41-46-68(98)117-57(43-38-33-28-23-18-13-8-3)48-67(97)88-71-79(121-69(99)47-56(91)42-37-32-20-15-10-5)78(125-127(109,110)111)65(55-116-85(83(105)106)51-63(74(102)77(123-85)62(95)53-90)122-86(84(107)108)50-60(93)72(100)76(124-86)61(94)52-89)120-81(71)115-54-64-73(101)75(103)70(82(119-64)126-128(112,113)114)87-66(96)49-58(44-39-34-29-24-19-14-9-4)118-80(104)59(92)45-40-35-30-26-22-17-12-7-2/h56-65,70-79,81-82,89-95,100-103H,6-55H2,1-5H3,(H,87,96)(H,88,97)(H,105,106)(H,107,108)(H2,109,110,111)(H2,112,113,114)/p-8/t56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,85-,86-/m1/s1 C86H148N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22414 InChIKey PMXJDTKGEIPVDP-SMEBDYDZSA-F Marvin 26.1 7 2026-09-18 +CPD-22415 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N C9H14N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-22415 InChI InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 C9H14N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-22415 InChIKey RTRQQBHATOEIAF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +CPD-22416 SMILE [O-]C(OCC#CCCl)=[NH+]c1cccc(Cl)c1 C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD-22416 InChI InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD-22416 InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22418 SMILE CCCCCCCCC[n+]1c2cc(ccc2cc2ccc(cc12)N(C)C)N(C)C C26H38N3 1 Marvin 26.1 7 2026-09-18 +CPD-22418 InChI InChI=1S/C26H38N3/c1-6-7-8-9-10-11-12-17-29-25-19-23(27(2)3)15-13-21(25)18-22-14-16-24(28(4)5)20-26(22)29/h13-16,18-20H,6-12,17H2,1-5H3/q+1 C26H38N3 1 Marvin 26.1 7 2026-09-18 +CPD-22418 InChIKey CHKMESCAQLVOQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22419 SMILE CC1=[O]~[Fe]2345<-[O]=C(CCC(=O)NCCCCCN([O]2)C(=[O]->3)CCC(=O)NCCCCCN1[O]4)N(CCCCC[NH3+])[O]5 C25H46FeN6O8 1 Marvin 26.1 7 2026-09-18 +CPD-22422 SMILE COCc1c(CO)cnc(C)c1O C9H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22422 InChI InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3 C9H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22422 InChIKey SVINQHQHARVZFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22423 SMILE C1[C@H]2C=C[C@@H]1C=C2 C7H8 0 Marvin 26.1 7 2026-09-18 +CPD-22423 InChI InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2/t6-,7+ C7H8 0 Marvin 26.1 7 2026-09-18 +CPD-22423 InChIKey SJYNFBVQFBRSIB-KNVOCYPGSA-N Marvin 26.1 7 2026-09-18 +CPD-22469 SMILE CC(C)=CC[NH2+][C@@H](CCC([O-])=O)C([O-])=O C10H16NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22469 InChI InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1 C10H16NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22469 InChIKey GTTRMHDYNCRQPY-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-22470 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22470 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22470 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-18 +CPD-22472 SMILE CC1(C)OC(=O)C[C@@H]2[C@H]([NH2+]C[C@H]12)C([O-])=O C10H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22472 InChI InChI=1S/C10H15NO4/c1-10(2)6-4-11-8(9(13)14)5(6)3-7(12)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t5-,6-,8-/m0/s1 C10H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22472 InChIKey GPHFPCZKKXKXCJ-HAFWLYHUSA-N Marvin 26.1 7 2026-09-18 +CPD-22473 SMILE CC(C)C\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-22473 InChI InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4+ C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-22473 InChIKey JAUPRNSQRRCCRR-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 +CPD-22474 SMILE CC(C)C\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-22474 InChI InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4- C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-22474 InChIKey JAUPRNSQRRCCRR-XQRVVYSFSA-N Marvin 26.1 7 2026-09-18 +CPD-22475 SMILE CC(C)CC#N C5H9N 0 Marvin 26.1 7 2026-09-18 +CPD-22475 InChI InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 C5H9N 0 Marvin 26.1 7 2026-09-18 +CPD-22475 InChIKey QHDRKFYEGYYIIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22476 SMILE CC(C)[C@@H](O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-22476 InChI InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m0/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-22476 InChIKey YRBPUNHOIVAUFA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-22477 SMILE CC(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H19NO6 0 Marvin 26.1 7 2026-09-18 +CPD-22477 InChI InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-18 +CPD-22477 InChIKey CQWWASNOGSDPRL-OVHRRVLLSA-N 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InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-22487 InChIKey IJOUKWCBVUMMCR-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 +CPD-22488 SMILE CC(C)=CCC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22488 InChI InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/b12-9+/t13-/m0/s1 C15H24NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22488 InChIKey WRAUYKHQSOIVEN-SRXBQZRASA-M Marvin 26.1 7 2026-09-18 +CPD-22489 SMILE C\C(CC\C=C(/C)C([O-])=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H21NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-22489 InChI InChI=1S/C15H23NO6/c1-10(4-3-5-11(2)14(19)20)8-9-16-12(15(21)22)6-7-13(17)18/h5,8,12,16H,3-4,6-7,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b10-8+,11-5+/t12-/m0/s1 C15H21NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-22489 InChIKey GLOMHRXTBJVWKY-UIZYFNENSA-L Marvin 26.1 7 2026-09-18 +CPD-22490 SMILE CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H22NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22490 InChI InChI=1S/C15H23NO4/c1-9(2)5-4-6-10(3)12-8-16-14(15(19)20)11(12)7-13(17)18/h5-6,11-12,14,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)/p-1/b10-6-/t11-,12+,14-/m0/s1 C15H22NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22490 InChIKey GSLRBTJVJMDETK-LCZAJGKFSA-M Marvin 26.1 7 2026-09-18 +CPD-22491 SMILE C\C(=C\C\C=C(/C)C([O-])=O)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-22491 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5+/t10-,11+,13-/m0/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-22491 InChIKey DDAJBUQQWFXHDM-UUYKTWPLSA-L Marvin 26.1 7 2026-09-18 +CPD-22492 SMILE NC(=[NH2+])N=NO CH5N4O 1 Marvin 26.1 7 2026-09-18 +CPD-22492 InChI InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)/p+1 CH5N4O 1 Marvin 26.1 7 2026-09-18 +CPD-22492 InChIKey WTLKTXIHIHFSGU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-22493 SMILE Oc1cn[nH+]c([O-])n1 C3H3N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-22493 InChI InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8) C3H3N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-22493 InChIKey SSPYSWLZOPCOLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22494 SMILE CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1 C19H34NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22494 InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1 C19H34NO2 1 Marvin 26.1 7 2026-09-18 +CPD-22494 InChIKey KKGQTZUTZRNORY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-22495 SMILE CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC([O-])=NCC([O-])=O C34H63NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-22495 InChI InChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(39)40-31(29-32(36)35-30-33(37)38)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)/p-2 C34H63NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-22495 InChIKey GFABHZOVNJOLFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-22496 SMILE CC(C)CCCCCCCCCCC[C@H](CC([O-])=NCC([O-])=NC(CO)C([O-])=O)OC(=O)CCCCCCCCCCCC(C)C C37H67N2O7 -3 Marvin 26.1 7 2026-09-18 +CPD-22496 InChI InChI=1S/C37H70N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-33,40H,5-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/p-3/t32-,33?/m1/s1 C37H67N2O7 -3 Marvin 26.1 7 2026-09-18 +CPD-22496 InChIKey DZKPDDDIBSEKLY-KWRHIPAJSA-K Marvin 26.1 7 2026-09-18 +CPD-22498 SMILE [*]CCOC(=O)c1ccc(o1)C(=O)O[*] C8H6O5 0 Marvin 26.1 7 2026-09-18 +CPD-22499 SMILE CCOC(=O)c1ccc(o1)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22499 InChI InChI=1S/C8H8O5/c1-2-12-8(11)6-4-3-5(13-6)7(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22499 InChIKey SMMNUDQGZVFDTO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-225 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-225 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-18 +CPD-225 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-18 +CPD-22500 SMILE OCCOC(=O)c1ccc(cc1)C(=O)OCCO C12H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-22500 InChI InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2 C12H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-22500 InChIKey QPKOBORKPHRBPS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22501 SMILE CC(C)=CCC\C(C)=C\CC[C@]1(C)Oc2cc(C)c(C([O-])=O)c(O)c2C=C1 C23H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22501 InChI InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/p-1/b16-10+/t23-/m0/s1 C23H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22501 InChIKey UYLFTJMQPWWDCW-MVLVPLOLSA-M Marvin 26.1 7 2026-09-18 +CPD-22502 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C([O-])=O)c1O C23H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22502 InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/p-1/b16-10+,17-12+ C23H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22502 InChIKey QPIZDZGIXDKCRC-JTCWOHKRSA-M Marvin 26.1 7 2026-09-18 +CPD-22503 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1C C18H21N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22503 InChI InChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)/p-1/t11-,12+,14+,15-/m0/s1 C18H21N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22503 InChIKey RPADDAUXKBBASM-MXYBEHONSA-M Marvin 26.1 7 2026-09-18 +CPD-22504 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(C=O)c1ccccc1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-22504 InChI InChI=1S/C17H21NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/p+1/t13-,14+,15+,16? C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-22504 InChIKey RMBZQGMKGCCRKF-SPUOUPEWSA-O Marvin 26.1 7 2026-09-18 +CPD-22505 SMILE Oc1cccc(n1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22505 InChI InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22505 InChIKey VRCWSYYXUCKEED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22506 SMILE Oc1ccc(O)c(n1)C([O-])=O C6H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22506 InChI InChI=1S/C6H5NO4/c8-3-1-2-4(9)7-5(3)6(10)11/h1-2,8H,(H,7,9)(H,10,11)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22506 InChIKey MTNSNDNZZWLYLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22508 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCc1ccccc1 C35H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22508 InChI InChI=1S/C35H54N7O17P3S/c1-35(2,30(46)33(47)38-16-15-25(43)37-17-18-63-26(44)14-10-5-3-4-7-11-23-12-8-6-9-13-23)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h6,8-9,12-13,21-22,24,28-30,34,45-46H,3-5,7,10-11,14-20H2,1-2H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22508 InChIKey WPZUDXUQEPIEDK-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +CPD-22509 SMILE [O-]C(=O)CCCCCCCCCc1ccccc1 C16H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22509 InChI InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18)/p-1 C16H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-22509 InChIKey IISIYJPTBDSIFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22510 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCc1ccccc1 C31H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22510 InChI InChI=1S/C31H46N7O17P3S/c1-31(2,26(42)29(43)34-12-11-21(39)33-13-14-59-22(40)10-6-9-19-7-4-3-5-8-19)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h3-5,7-8,17-18,20,24-26,30,41-42H,6,9-16H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22510 InChIKey NWMFUNHMPFMPTN-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-22511 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCc1ccccc1 C32H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22511 InChI InChI=1S/C32H48N7O17P3S/c1-32(2,27(43)30(44)35-13-12-22(40)34-14-15-60-23(41)11-7-6-10-20-8-4-3-5-9-20)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h3-5,8-9,18-19,21,25-27,31,42-43H,6-7,10-17H2,1-2H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22511 InChIKey OIQDADZOFIRNGQ-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 +CPD-22512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCc1ccccc1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22512 InChI InChI=1S/C34H52N7O17P3S/c1-34(2,29(45)32(46)37-15-14-24(42)36-16-17-62-25(43)13-9-4-3-6-10-22-11-7-5-8-12-22)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h5,7-8,11-12,20-21,23,27-29,33,44-45H,3-4,6,9-10,13-19H2,1-2H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t23-,27-,28-,29+,33-/m1/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22512 InChIKey IYRSZTRAXDUBTK-QYIUPXBKSA-I Marvin 26.1 7 2026-09-18 +CPD-22513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCc1ccccc1 C37H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22513 InChI InChI=1S/C37H58N7O17P3S/c1-37(2,32(48)35(49)40-18-17-27(45)39-19-20-65-28(46)16-12-7-5-3-4-6-9-13-25-14-10-8-11-15-25)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h8,10-11,14-15,23-24,26,30-32,36,47-48H,3-7,9,12-13,16-22H2,1-2H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22513 InChIKey LUEMKAMOOJWJQZ-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 +CPD-22514 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCc1ccccc1 C33H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22514 InChI InChI=1S/C33H50N7O17P3S/c1-33(2,28(44)31(45)36-14-13-23(41)35-15-16-61-24(42)12-8-4-7-11-21-9-5-3-6-10-21)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h3,5-6,9-10,19-20,22,26-28,32,43-44H,4,7-8,11-18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22514 InChIKey OAHFEZJOUHHSLO-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +CPD-22515 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)C(=O)[C@H](O)[C@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-22515 InChI InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h3-7,9-12H,1H3/t3-,4-,5-,6+,7+/m0/s1 C7H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-22515 InChIKey YHDLYZATZKYYJQ-YPPKRKOXSA-N Marvin 26.1 7 2026-09-18 +CPD-22516 SMILE Oc1ccc(nc1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22516 InChI InChI=1S/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22516 InChIKey CGRRUFNHHQCLDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22517 SMILE CC1(C)SC([NH2+][C@H]1C([O-])=O)[C@@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C([O-])=O C16H20N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-22517 InChI InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/p-1/t9-,10-,11+,13?/m1/s1 C16H20N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-22517 InChIKey KDAWOPKDXRJNHV-WHKIEGFNSA-M Marvin 26.1 7 2026-09-18 +CPD-22519 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=C(C)C(=O)NC3=O)O2)C(=O)NC1=O C25H31N4O23P4 -4 Marvin 26.1 7 2026-09-18 +CPD-22520 SMILE [NH3+]C(CC#C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-22520 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-22520 InChIKey DGYHPLMPMRKMPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22521 SMILE C[C@H]1CC[C@@H]2[C@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22521 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22521 InChIKey OJGPEAXUHQRLNC-MIBSWOBISA-N Marvin 26.1 7 2026-09-18 +CPD-22522 SMILE C[C@H]1CC[C@@H]2[C@H]1[C@@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22522 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22522 InChIKey OJGPEAXUHQRLNC-LKEDHPFLSA-N Marvin 26.1 7 2026-09-18 +CPD-22523 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22523 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22523 InChIKey OJGPEAXUHQRLNC-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 +CPD-22524 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22524 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-22524 InChIKey OJGPEAXUHQRLNC-ZQNVIIHSSA-N Marvin 26.1 7 2026-09-18 +CPD-22525 SMILE Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-22525 InChI InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12-/m1/s1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-22525 InChIKey MIAKOEWBCMPCQR-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 +CPD-22526 SMILE Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-22526 InChI InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12+/m1/s1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-22526 InChIKey MIAKOEWBCMPCQR-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-18 +CPD-22527 SMILE CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O5S 0 Marvin 26.1 7 2026-09-18 +CPD-22527 InChI InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 C9H18O5S 0 Marvin 26.1 7 2026-09-18 +CPD-22527 InChIKey BPHPUYQFMNQIOC-NXRLNHOXSA-N Marvin 26.1 7 2026-09-18 +CPD-22528 SMILE OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C14H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-22528 InChI InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1 C14H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-22528 InChIKey MLRIJUWUQTVDQE-MBJXGIAVSA-N Marvin 26.1 7 2026-09-18 +CPD-22529 SMILE C\C(CO)=C/CC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22529 InChI InChI=1S/C15H25NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,13,16-17H,3-4,6-7,9-10H2,1-2H3,(H,18,19)(H,20,21)/p-1/b11-8+,12-5+/t13-/m0/s1 C15H24NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22529 InChIKey DIFCQUCKDCMGLZ-KCXYUNALSA-M Marvin 26.1 7 2026-09-18 +CPD-22530 SMILE C\C(CC\C=C(/C)C=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H22NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22530 InChI InChI=1S/C15H23NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,10,13,16H,3-4,6-7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/b11-8+,12-5+/t13-/m0/s1 C15H22NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22530 InChIKey LASAIISDRHGWAN-KCXYUNALSA-M Marvin 26.1 7 2026-09-18 +CPD-22531 SMILE CC(C)C[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22531 InChI InChI=1S/C6H13NO3/c1-4(2)3-5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-22531 InChIKey HJEXNFCNNXWHLC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-22532 SMILE CC(C)C[C@H](N(O)O)C([O-])=O C6H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22532 InChI InChI=1S/C6H13NO4/c1-4(2)3-5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-22532 InChIKey UBZLAKLDZOATNF-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-22535 SMILE [NH3+]CCCC(N=C([O-])C(CC([O-])=O)N=C([O-])[C@@H]1CCNC2=[N+]1C1C=C(O)C(O)=CC1CC2N=C([O-])CCC([O-])=O)C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H57N14O20 -9 Marvin 26.1 7 2026-09-18 +CPD-22535 InChI InChI=1S/C45H66N14O20/c46-9-1-3-20(52-39(72)24(15-33(67)68)54-41(74)26-8-11-47-36-23(50-30(63)5-6-32(65)66)13-19-14-28(61)29(62)16-27(19)59(26)36)38(71)56-34(35(69)44(77)78)42(75)57-45-48-10-7-21(55-45)37(70)49-17-31(64)51-25(18-60)40(73)53-22-4-2-12-58(79)43(22)76/h14,16,19-27,34-35,45,48,55,60,69,79H,1-13,15,17-18,46H2,(H13,49,50,51,52,53,54,56,57,61,62,63,64,65,66,67,68,70,71,72,73,74,75,77,78)/p-9/t19?,20?,21?,22?,23?,24?,25?,26-,27?,34?,35?,45?/m0/s1 C45H57N14O20 -9 Marvin 26.1 7 2026-09-18 +CPD-22535 InChIKey MZEMATRPYZNWTG-HFPOMLCBSA-E Marvin 26.1 7 2026-09-18 +CPD-22536 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C126H224N2O40P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22536 InChI InChI=1S/C126H232N2O40P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-106(137)157-95(78-71-64-57-50-39-32-25-18-11-4)85-104(135)127-111-119(162-109(140)84-94(131)77-70-63-56-49-38-31-24-17-10-3)115(144)102(160-122(111)168-170(152,153)154)92-155-121-112(128-105(136)86-96(79-72-65-58-51-40-33-26-19-12-5)158-107(138)81-74-67-60-53-42-35-28-21-14-7)120(163-110(141)87-97(80-73-66-59-52-41-34-27-20-13-6)159-108(139)83-76-69-61-54-47-44-37-30-23-16-9-2)118(167-169(149,150)151)103(161-121)93-156-125(123(145)146)89-101(114(143)117(165-125)100(134)91-130)164-126(124(147)148)88-98(132)113(142)116(166-126)99(133)90-129/h94-103,111-122,129-134,142-144H,8-93H2,1-7H3,(H,127,135)(H,128,136)(H,145,146)(H,147,148)(H2,149,150,151)(H2,152,153,154)/p-8/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,125-,126-/m1/s1 C126H224N2O40P2 -8 Marvin 26.1 7 2026-09-18 +CPD-22536 InChIKey YHHWIOQDRVEIJA-HTCUMWQVSA-F Marvin 26.1 7 2026-09-18 +CPD-22538 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C22H43NO9P -1 Marvin 26.1 7 2026-09-18 +CPD-22538 InChI InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)32-19(16-24)17-30-33(28,29)31-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1 C22H43NO9P -1 Marvin 26.1 7 2026-09-18 +CPD-22538 InChIKey XLEIZQCSNLLRTK-UXHICEINSA-M Marvin 26.1 7 2026-09-18 +CPD-22539 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C50H93NO13P -3 Marvin 26.1 7 2026-09-18 +CPD-22539 InChI InChI=1S/C50H96NO13P/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-45(55)61-42(36-33-30-27-24-18-15-12-9-6-3)39-44(54)51-47-49(48(57)43(40-52)62-50(47)64-65(58,59)60)63-46(56)38-41(53)35-32-29-26-23-17-14-11-8-5-2/h41-43,47-50,52-53,57H,4-40H2,1-3H3,(H,51,54)(H2,58,59,60)/p-3/t41-,42-,43-,47-,48-,49-,50-/m1/s1 C50H93NO13P -3 Marvin 26.1 7 2026-09-18 +CPD-22539 InChIKey DTLGGSIACOCTBL-NWHLJVKFSA-K Marvin 26.1 7 2026-09-18 +CPD-22540 SMILE CC(C)=C[C@@H]1[C@@H](CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-22540 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-22540 InChIKey HIPIENNKVJCMAP-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 +CPD-22541 SMILE CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-22541 InChI InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-22541 InChIKey NQLKPDBZZUIQGM-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 +CPD-22543 SMILE CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C C21H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-22543 InChI InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-22543 InChIKey NZKIRHFOLVYKFT-VUMXUWRFSA-N Marvin 26.1 7 2026-09-18 +CPD-22544 SMILE C\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-22544 InChI InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-22544 InChIKey FMTFEIJHMMQUJI-DFKXKMKHSA-N Marvin 26.1 7 2026-09-18 +CPD-22545 SMILE CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C C22H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-22545 InChI InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C22H30O5 0 Marvin 26.1 7 2026-09-18 +CPD-22545 InChIKey WKNSDDMJXANVMK-XIGJTORUSA-N Marvin 26.1 7 2026-09-18 +CPD-22546 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C C21H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-22546 InChI InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 +CPD-22546 InChIKey SHCRDCOTRILILT-WOBDGSLYSA-N Marvin 26.1 7 2026-09-18 +CPD-22547 SMILE CC(C)=CCC(CO)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-22547 InChI InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-22547 InChIKey CZVXBFUKBZRMKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22548 SMILE CCCC\C=C\C=O C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-22548 InChI InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-22548 InChIKey NDFKTBCGKNOHPJ-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +CPD-22549 SMILE Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 +CPD-22549 InChI InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 +CPD-22549 InChIKey OMFRMAHOUUJSGP-IRHGGOMRSA-N Marvin 26.1 7 2026-09-18 +CPD-22550 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 +CPD-22550 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 +CPD-22550 InChIKey RLLPVAHGXHCWKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22551 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22551 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22551 InChIKey KAATUXNTWXVJKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C5H11O8P/c6-1-4(8)5(9,2-7)3-13-14(10,11)12/h6-7,9H,1-3H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD-22555 InChIKey ICOBPPWZFJRDGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-22556 SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-22556 InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-22556 InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-22557 SMILE OC[C@@]1(O)COC(=O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-22557 InChI InChI=1S/C5H8O5/c6-1-5(9)2-10-4(8)3(5)7/h3,6-7,9H,1-2H2/t3-,5+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-22557 InChIKey MTSAHRPUAGVYCZ-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 +CPD-22558 SMILE OC[C@@]1(O)COC(O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-22558 InChI InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4?,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-22558 InChIKey ASNHGEVAWNWCRQ-LJJLCWGRSA-N Marvin 26.1 7 2026-09-18 +CPD-22559 SMILE OCC(O)(CO)C(O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-22559 InChI InChI=1S/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/p-1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-22559 InChIKey WCFGGAKDAXZIAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22560 SMILE OCC(O)(C([O-])=O)C(=O)COP([O-])([O-])=O C5H6O9P -3 Marvin 26.1 7 2026-09-18 +CPD-22560 InChI InChI=1S/C5H9O9P/c6-2-5(10,4(8)9)3(7)1-14-15(11,12)13/h6,10H,1-2H2,(H,8,9)(H2,11,12,13)/p-3 C5H6O9P -3 Marvin 26.1 7 2026-09-18 +CPD-22560 InChIKey TXTFWFIPNSYGGP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-22561 SMILE OCC(=O)C(O)(CO)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-22561 InChI InChI=1S/C5H8O6/c6-1-3(8)5(11,2-7)4(9)10/h6-7,11H,1-2H2,(H,9,10)/p-1 C5H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-22561 InChIKey HBARXKFONQENLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22562 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22562 InChI InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22562 InChIKey DCPWYLSPIAHJFU-YKRRISCLSA-M Marvin 26.1 7 2026-09-18 +CPD-22563 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC([O-])=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H27N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-22563 InChI InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H27N2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-22563 InChIKey LOXFXXGTOVWWQV-YKRRISCLSA-M Marvin 26.1 7 2026-09-18 +CPD-22564 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@H]1OC(=O)C[C@@H]1[NH3+])[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H26N2O7 0 Marvin 26.1 7 2026-09-18 +CPD-22564 InChI 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26.1 7 2026-09-18 +CPD-22687 InChIKey TZCKNDPYYKEPHO-MDWZMJQESA-N Marvin 26.1 7 2026-09-18 +CPD-22688 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-22688 InChI InChI=1S/C12H20O10/c13-1-3-5(14)6(15)8(17)12(20-3)22-10-4-2-19-11(21-4)9(18)7(10)16/h3-18H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-22688 InChIKey LTYZUJSCZCPGHH-QRZGKKJRSA-N Marvin 26.1 7 2026-09-18 +CPD-22689 SMILE C[C@@H](O)[C@@H](O)[C@@H](O)Cc1ccc(N)cc1 C11H17NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22689 InChI InChI=1S/C11H17NO3/c1-7(13)11(15)10(14)6-8-2-4-9(12)5-3-8/h2-5,7,10-11,13-15H,6,12H2,1H3/t7-,10+,11-/m1/s1 C11H17NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22689 InChIKey GYMUFGTWPSQWKH-PPKCKEKNSA-N Marvin 26.1 7 2026-09-18 +CPD-22690 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 +CPD-22690 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 +CPD-22690 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 +CPD-22691 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22691 InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22691 InChIKey ODKNJVUHOIMIIZ-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +CPD-22692 SMILE Oc1nc(O)c(F)c(n1)C([O-])=O C5H2FN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22692 InChI InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1 C5H2FN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22692 InChIKey SEHFUALWMUWDKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22693 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=[NH+]C(=N)N=C1[O-] C8H12N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-22693 InChI InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1 C8H12N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-22693 InChIKey XAUDJQYHKZQPEU-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +CPD-22694 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C38H63O6P -2 Marvin 26.1 7 2026-09-18 +CPD-22694 InChI InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1 C38H63O6P -2 Marvin 26.1 7 2026-09-18 +CPD-22694 InChIKey CVJYKALOCTYTRR-HNNRUBMXSA-L Marvin 26.1 7 2026-09-18 +CPD-22695 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3C[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 C17H19O10P -2 Marvin 26.1 7 2026-09-18 +CPD-22695 InChI InChI=1S/C17H21O10P/c1-8-4-14(18)27-12-6-10(2-3-11(8)12)26-13-5-9(7-25-28(22,23)24)15(19)17(21)16(13)20/h2-4,6,9,13,15-17,19-21H,5,7H2,1H3,(H2,22,23,24)/p-2/t9-,13-,15-,16+,17+/m1/s1 C17H19O10P -2 Marvin 26.1 7 2026-09-18 +CPD-22695 InChIKey NQFIPKOWDGSWJB-OWVPNWLGSA-L Marvin 26.1 7 2026-09-18 +CPD-22696 SMILE CC[C@H](O)C(C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC(C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C([O-])=O C37H69NO14 0 Marvin 26.1 7 2026-09-18 +CPD-22696 InChI InChI=1S/C37H69NO14/c1-14-25(39)37(10,47)30(42)20(4)27(40)18(2)16-35(8,46)32(52-34-28(41)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(44)45)51-26-17-36(9,48-13)31(43)23(7)50-26/h18-26,28-32,34,39,41-43,46-47H,14-17H2,1-13H3,(H,44,45)/t18-,19-,20+,21+,22-,23+,24+,25+,26+,28-,29+,30-,31+,32-,34+,35-,36-,37+/m1/s1 C37H69NO14 0 Marvin 26.1 7 2026-09-18 +CPD-22696 InChIKey HFOWQTSULPOIHU-FTRCVCGRSA-N Marvin 26.1 7 2026-09-18 +CPD-22697 SMILE 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InChI=1S/C72H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-92(81,82)91-93(83,84)90-72-65-69(86-60(13)70(80)74-65)68(63(48-76)88-72)89-71-64(73-61(14)77)67(79)66(78)62(47-75)87-71/h25,27,29,31,33,35,37,39,41,43,45,60,62-69,71-72,75-76,78-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,73,77)(H,74,80)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,62-,63-,64-,65?,66-,67-,68-,69?,71+,72-/m1/s1 C72H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22698 InChIKey RUWRFLWOBFSGOG-NPGWLOBHSA-J Marvin 26.1 7 2026-09-18 +CPD-22699 SMILE Oc1ccc(C=C)cc1O C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22699 InChI InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-22699 InChIKey FBTSUTGMWBDAAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-227 SMILE O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-227 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-227 InChIKey SRBFZHDQGSBBOR-STGXQOJASA-N Marvin 26.1 7 2026-09-18 +CPD-22700 SMILE [NH3+]CCc1cccc(O)c1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-22700 InChI InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-22700 InChIKey GHFGJTVYMNRGBY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-22701 SMILE [NH3+]C(CF)(Cc1ccc(O)cc1)C([O-])=O C10H12FNO3 0 Marvin 26.1 7 2026-09-18 +CPD-22701 InChI InChI=1S/C10H12FNO3/c11-6-10(12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,13H,5-6,12H2,(H,14,15)/t10-/m1/s1 C10H12FNO3 0 Marvin 26.1 7 2026-09-18 +CPD-22701 InChIKey ACIQAJKTARSFHQ-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-22702 SMILE CN=C([O-])Oc1cccc2ccccc12 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-22702 InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/p-1 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-22702 InChIKey CVXBEEMKQHEXEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22706 SMILE CNC([O-])=O C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-22706 InChI InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-22706 InChIKey UFEJKYYYVXYMMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22707 SMILE Nc1cccc2c(O)cccc12 C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-22707 InChI InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2 C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-22707 InChIKey ZBIBQNVRTVLOHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22708 SMILE O[C@H](COP([O-])(=O)OC[C@@H](O)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 +CPD-22708 InChI InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-2/t12-,13+,14+,15-/m0/s1 C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 +CPD-22708 InChIKey CUCMDBOJWHZARG-YJNKXOJESA-L Marvin 26.1 7 2026-09-18 +CPD-22709 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22709 InChI InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H6,14,16,17,22,23,24,25,26,27,28)/p-4/t4-,5-,7-,8-,11-/m1/s1 C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 +CPD-22709 InChIKey YRCFOJPFIGNLJL-QWEIRQIHSA-J Marvin 26.1 7 2026-09-18 +CPD-22710 SMILE [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])CCC[NH3+] C13H37N5 4 Marvin 26.1 7 2026-09-18 +CPD-22710 InChI InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+4 C13H37N5 4 Marvin 26.1 7 2026-09-18 +CPD-22710 InChIKey UAGCUQRCYLGHHF-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD-22711 SMILE NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+] C15H43N6 5 Marvin 26.1 7 2026-09-18 +CPD-22711 InChI InChI=1S/C15H38N6/c16-6-1-8-18-10-3-12-20-14-5-15-21-13-4-11-19-9-2-7-17/h18-21H,1-17H2/p+5 C15H43N6 5 Marvin 26.1 7 2026-09-18 +CPD-22711 InChIKey UJMCAHHGTKIXAU-UHFFFAOYSA-S Marvin 26.1 7 2026-09-18 +CPD-22712 SMILE C[C@@H]1Cc2c(Cl)cc(C([O-])=N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1 C20H16ClNO6 -2 Marvin 26.1 7 2026-09-18 +CPD-22712 InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-2/t10-,15+/m1/s1 C20H16ClNO6 -2 Marvin 26.1 7 2026-09-18 +CPD-22712 InChIKey RWQKHEORZBHNRI-BMIGLBTASA-L Marvin 26.1 7 2026-09-18 +CPD-22713 SMILE C[C@@H]1Cc2c(Cl)cc(C([O-])=O)c(O)c2C(=O)O1 C11H8ClO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22713 InChI InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/p-1/t4-/m1/s1 C11H8ClO5 -1 Marvin 26.1 7 2026-09-18 +CPD-22713 InChIKey OSFWJKYWJMZKSM-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-22714 SMILE CC1Cc2cccc(O)c2C(=O)O1 C10H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-22714 InChI InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 C10H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-22714 InChIKey KWILGNNWGSNMPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22715 SMILE C[C@@H]1Cc2ccc(C(O)=N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1 C20H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22715 InChI InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1/t11-,15+/m1/s1 C20H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22715 InChIKey DAEYIVCTQUFNTM-ABAIWWIYSA-M Marvin 26.1 7 2026-09-18 +CPD-22716 SMILE CCOC(=O)[C@H](Cc1ccccc1)N=C([O-])c1cc(Cl)c2C[C@@H](C)OC(=O)c2c1O C22H21ClNO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22716 InChI InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/p-1/t12-,17+/m1/s1 C22H21ClNO6 -1 Marvin 26.1 7 2026-09-18 +CPD-22716 InChIKey BPZZWRPHVVDAPT-PXAZEXFGSA-M Marvin 26.1 7 2026-09-18 +CPD-22717 SMILE C[C@@H]1Cc2ccc(C([O-])=O)c(O)c2C(=O)O1 C11H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22717 InChI InChI=1S/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/p-1/t5-/m1/s1 C11H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22717 InChIKey POPKYYDFBOZZGX-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 +CPD-22718 SMILE C[C@@H]1Cc2ccc(C)c(O)c2C(=O)O1 C11H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-22718 InChI InChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1 C11H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-22718 InChIKey SLYRNFYMGDTQEZ-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +CPD-22719 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=O)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H34N8O7S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22719 InChI InChI=1S/C37H38N8O7S2/c1-17-3-5-21(40-17)29-19(36(7-8-36)44-33(29)51)11-26(47)38-13-25(46)23-15-54-35(43-23)32(50)31(49)24-16-53-28(42-24)14-39-27(48)12-20-30(22-6-4-18(2)41-22)34(52)45-37(20)9-10-37/h15-18H,3-14H2,1-2H3,(H,38,47)(H,39,48)(H,44,51)(H,45,52)/p-4/t17-,18-/m0/s1 C37H34N8O7S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22719 InChIKey ZWKHDAZPVITMAI-ROUUACIJSA-J Marvin 26.1 7 2026-09-18 +CPD-22720 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=N)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H35N9O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22720 InChI InChI=1S/C37H39N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,38H,3-14H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p-4/t17-,18-/m0/s1 C37H35N9O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22720 InChIKey NWUPXZAZUAPYEW-ROUUACIJSA-J Marvin 26.1 7 2026-09-18 +CPD-22721 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)[C@@H](N)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H37N9O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22721 InChI InChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p-4/t17-,18-,31-/m0/s1 C37H37N9O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22721 InChIKey JWSSANKUQQCBBA-UWGAKSRVSA-J Marvin 26.1 7 2026-09-18 +CPD-22722 SMILE CCCCCCCCCCCCCC(O)=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=NCc1nc(cs1)C(=O)[C@H]([NH3+])c1nc(cs1)C(=O)CN=C([O-])CC(=O)C1(CC1)N=C([O-])CC(=O)CC[C@H](C)N=C([O-])[C@@H](CC([O-])=N)N=C([O-])CCCCCCCCCCCCC C73H105N13O16S2 -8 Marvin 26.1 7 2026-09-18 +CPD-22722 InChI InChI=1S/C73H113N13O16S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-60(94)81-51(39-58(74)92)69(101)79-47(3)29-31-49(87)37-64(98)85-72(33-34-72)56(90)41-62(96)77-43-55(89)53-45-104-71(84-53)67(76)68(100)54-46-103-66(83-54)44-78-63(97)42-57(91)73(35-36-73)86-65(99)38-50(88)32-30-48(4)80-70(102)52(40-59(75)93)82-61(95)28-26-24-22-20-18-16-14-12-10-8-6-2/h45-48,51-52,67H,5-44,76H2,1-4H3,(H2,74,92)(H2,75,93)(H,77,96)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,85,98)(H,86,99)/p-8/t47-,48-,51+,52+,67-/m0/s1 C73H105N13O16S2 -8 Marvin 26.1 7 2026-09-18 +CPD-22722 InChIKey GSHHETPETLOAAP-LUWLSHAUSA-F Marvin 26.1 7 2026-09-18 +CPD-22723 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=O C18H31N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-22723 InChI InChI=1S/C18H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h15H,2-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/p-3/t15-/m1/s1 C18H31N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-22723 InChIKey XCYGCBVZSVXYON-OAHLLOKOSA-K Marvin 26.1 7 2026-09-18 +CPD-22724 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CC([O-])=N)[C@@H](O)[C@H]1O C14H19N7O9P -1 Marvin 26.1 7 2026-09-18 +CPD-22724 InChI InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p-1/t5-,6+,9+,10+,13+/m0/s1 C14H19N7O9P -1 Marvin 26.1 7 2026-09-18 +CPD-22724 InChIKey BZHVCXQAFQWXPZ-VWJPMABRSA-M Marvin 26.1 7 2026-09-18 +CPD-22725 SMILE C[S@@+](CC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C25H36N11O11PS 2 Marvin 26.1 7 2026-09-18 +CPD-22725 InChI InChI=1S/C25H34N11O11PS/c1-49(5-12-16(38)18(40)24(46-12)36-9-34-14-20(28)30-7-32-22(14)36)3-2-10(26)25(41)47-48(42,43)44-4-11-15(37)17(39)23(45-11)35-8-33-13-19(27)29-6-31-21(13)35/h6-12,15-18,23-24,37-40H,2-5,26H2,1H3,(H4-,27,28,29,30,31,32,42,43)/p+2/t10-,11+,12+,15+,16+,17+,18+,23+,24+,49-/m0/s1 C25H36N11O11PS 2 Marvin 26.1 7 2026-09-18 +CPD-22725 InChIKey IRHNBGUBBDCVCV-WCQRARAFSA-P Marvin 26.1 7 2026-09-18 +CPD-22728 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=NCC([O-])=O C33H49N5O9 -6 Marvin 26.1 7 2026-09-18 +CPD-22728 InChI InChI=1S/C33H55N5O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-28(42)37-25(20-27(34)41)32(47)36-23(2)15-16-24(39)19-30(44)38-33(17-18-33)26(40)21-29(43)35-22-31(45)46/h23,25H,3-22H2,1-2H3,(H2,34,41)(H,35,43)(H,36,47)(H,37,42)(H,38,44)(H,45,46)/p-6/t23-,25+/m0/s1 C33H49N5O9 -6 Marvin 26.1 7 2026-09-18 +CPD-22728 InChIKey BRVLNZPFGHKEHG-UKILVPOCSA-H Marvin 26.1 7 2026-09-18 +CPD-22729 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=O C31H47N4O8 -5 Marvin 26.1 7 2026-09-18 +CPD-22729 InChI InChI=1S/C31H52N4O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(39)34-24(20-26(32)38)30(43)33-22(2)15-16-23(36)19-28(40)35-31(17-18-31)25(37)21-29(41)42/h22,24H,3-21H2,1-2H3,(H2,32,38)(H,33,43)(H,34,39)(H,35,40)(H,41,42)/p-5/t22-,24+/m0/s1 C31H47N4O8 -5 Marvin 26.1 7 2026-09-18 +CPD-22729 InChIKey WPHTULBEUKYPTD-LADGPHEKSA-I Marvin 26.1 7 2026-09-18 +CPD-22730 SMILE C[NH2+][C@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-22730 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-22730 InChIKey KWGRBVOPPLSCSI-PSASIEDQSA-O Marvin 26.1 7 2026-09-18 +CPD-22732 SMILE C[NH2+][C@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-22732 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-22732 InChIKey KWGRBVOPPLSCSI-SCZZXKLOSA-O Marvin 26.1 7 2026-09-18 +CPD-22733 SMILE CC(=O)[C@@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-22733 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m1/s1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-22733 InChIKey ZBFFNPODXBJBPW-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD-22734 SMILE CC(=O)[C@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-22734 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-22734 InChIKey ZBFFNPODXBJBPW-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-22735 SMILE C[NH2+][C@@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-22735 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-22735 InChIKey LPLLVINFLBSFRP-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +CPD-22736 SMILE OC[C@H](O)c1ccccc1 C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-22736 InChI InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1 C8H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-22736 InChIKey PWMWNFMRSKOCEY-QMMMGPOBSA-N 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InChI=1S/C37H49N9O10S2/c1-19(38)3-5-21(47)11-30(54)45-36(7-8-36)26(50)13-28(52)41-15-25(49)23-17-58-35(44-23)33(40)34(56)24-18-57-32(43-24)16-42-29(53)14-27(51)37(9-10-37)46-31(55)12-22(48)6-4-20(2)39/h17-20,33H,3-16,38-40H2,1-2H3,(H,41,52)(H,42,53)(H,45,54)(H,46,55)/p-2/t19-,20-,33-/m0/s1 C37H47N9O10S2 -2 Marvin 26.1 7 2026-09-18 +CPD-22758 InChIKey GYHFSHJPDFYZDE-SHROTLKGSA-L Marvin 26.1 7 2026-09-18 +CPD-22759 SMILE COc1cc(\C=C\C(=O)CC([O-])=O)ccc1O C12H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22759 InChI InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)/p-1/b4-2+ C12H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22759 InChIKey CXMRDTYDEINMSY-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +CPD-22761 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-22761 InChI InChI=1S/C30H52O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h20-25,31-32H,7-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-22761 InChIKey HWVWXEOIUCFPQJ-BPYUMQNDSA-N Marvin 26.1 7 2026-09-18 +CPD-22762 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-22762 InChI InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h19-25,32H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-22762 InChIKey XEGWDDJDOFYUBF-BPYUMQNDSA-N Marvin 26.1 7 2026-09-18 +CPD-22763 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-22763 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-22763 InChIKey IHCCUGWTVWSKGF-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 +CPD-22764 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-22764 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-22764 InChIKey JOBRDKSINVPTQA-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 +CPD-22765 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-22765 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-13-17-29(18-30)25-11-10-23-21(4)26(31)14-15-27(23,5)24(25)12-16-28(22,29)6/h8,20-23,26,30-31H,7,9-18H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-22765 InChIKey FCBZHKUEDRJCAS-HUWKDVIGSA-N Marvin 26.1 7 2026-09-18 +CPD-22766 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-22766 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-13-17-29(18-30)25-11-10-23-21(4)26(31)14-15-27(23,5)24(25)12-16-28(22,29)6/h8,18,20-23,26,31H,7,9-17H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-22766 InChIKey VIFGWTCNTQQMHH-HUWKDVIGSA-N Marvin 26.1 7 2026-09-18 +CPD-22767 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-22767 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-12-16-29(6)25-11-10-23-21(18-30)26(31)14-15-27(23,4)24(25)13-17-28(22,29)5/h19-23,26,30-31H,7-18H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-22767 InChIKey JBASSMQXCFRUTA-PMIIOQGLSA-N Marvin 26.1 7 2026-09-18 +CPD-22768 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-22768 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-12-16-29(6)25-11-10-23-21(18-30)26(31)14-15-27(23,4)24(25)13-17-28(22,29)5/h18-23,26,31H,7-17H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-22768 InChIKey LJWYQSYNCSBLAT-PMIIOQGLSA-N Marvin 26.1 7 2026-09-18 +CPD-22769 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=O)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC3CCO)C3=N[C@@H](C)CC3)n2)C(CCO)N=C1[O-] C37H38N8O9S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22769 InChI InChI=1S/C37H42N8O9S2/c1-17-3-5-23(40-17)31-19(21(7-9-46)43-35(31)53)11-28(49)38-13-27(48)25-15-56-37(45-25)34(52)33(51)26-16-55-30(42-26)14-39-29(50)12-20-22(8-10-47)44-36(54)32(20)24-6-4-18(2)41-24/h15-18,21-22,46-47H,3-14H2,1-2H3,(H,38,49)(H,39,50)(H,43,53)(H,44,54)/p-4/t17-,18-,21?,22?/m0/s1 C37H38N8O9S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22769 InChIKey YELKBKYYPAQJAI-HTAFUYNTSA-J Marvin 26.1 7 2026-09-18 +CPD-22770 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22770 InChI InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1 C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22770 InChIKey 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InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/p-4/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22772 InChIKey CFXBLGFMQUFLKS-FUEDQDKVSA-J Marvin 26.1 7 2026-09-18 +CPD-22773 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22773 InChI InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/p-4/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22773 InChIKey HZUISCIYFHWTKA-WLCQTKGUSA-J Marvin 26.1 7 2026-09-18 +CPD-22774 SMILE NC(=C)P(O)([O-])=O C2H5NO3P -1 Marvin 26.1 7 2026-09-18 +CPD-22774 InChI InChI=1S/C2H6NO3P/c1-2(3)7(4,5)6/h1,3H2,(H2,4,5,6)/p-1 C2H5NO3P -1 Marvin 26.1 7 2026-09-18 +CPD-22774 InChIKey LSHOSVDZPQVSRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-22775 SMILE CC(=[NH2+])P(O)([O-])=O C2H6NO3P 0 Marvin 26.1 7 2026-09-18 +CPD-22775 InChI InChI=1S/C2H6NO3P/c1-2(3)7(4,5)6/h3H,1H3,(H2,4,5,6) C2H6NO3P 0 Marvin 26.1 7 2026-09-18 +CPD-22775 InChIKey SSJPUSYETCKREE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22776 SMILE CC(=O)P([O-])([O-])=O C2H3O4P -2 Marvin 26.1 7 2026-09-18 +CPD-22776 InChI InChI=1S/C2H5O4P/c1-2(3)7(4,5)6/h1H3,(H2,4,5,6)/p-2 C2H3O4P -2 Marvin 26.1 7 2026-09-18 +CPD-22776 InChIKey TYVWLCJTWHVKRD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-22778 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@H](C)P(O)([O-])=O C8H18N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-22778 InChI InChI=1S/C8H19N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5-7H,4,9H2,1-3H3,(H,10,11)(H2,12,13,14)/p-1/t6-,7-/m0/s1 C8H18N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-22778 InChIKey BPOGEECQMYCWJL-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +CPD-22779 SMILE COP([O-])(=O)[C@@H](C)N=C([O-])[C@@H]([NH3+])CC(C)C C9H20N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-22779 InChI InChI=1S/C9H21N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6-8H,5,10H2,1-4H3,(H,11,12)(H,13,14)/p-1/t7-,8-/m0/s1 C9H20N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-22779 InChIKey FAFZUMKTUFBUAA-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +CPD-22780 SMILE COP([O-])(=O)C(=C)N=C([O-])[C@@H]([NH3+])CC(C)C C9H18N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-22780 InChI InChI=1S/C9H19N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6,8H,3,5,10H2,1-2,4H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1 C9H18N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD-22780 InChIKey IKHSJINCWSUCBW-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-22781 SMILE CC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@@H]1O C21H36O13 0 Marvin 26.1 7 2026-09-18 +CPD-22781 InChI InChI=1S/C21H36O13/c1-9(2)5-13(25)31-17-15(27)16(32-19(29)10(3)4)12(7-23)30-20(17)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 C21H36O13 0 Marvin 26.1 7 2026-09-18 +CPD-22781 InChIKey IEUPYHGOMPACIF-FXCDUNLXSA-N Marvin 26.1 7 2026-09-18 +CPD-22782 SMILE CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)C)C1OC(=O)CC(C)C C27H46O14 0 Marvin 26.1 7 2026-09-18 +CPD-22782 InChI InChI=1S/C27H46O14/c1-13(2)7-18(31)37-22-17(11-29)36-26(41-27(12-30)25(35)21(34)16(10-28)40-27)24(39-20(33)9-15(5)6)23(22)38-19(32)8-14(3)4/h13-17,21-26,28-30,34-35H,7-12H2,1-6H3/t16-,17-,21-,22-,23?,24-,25+,26-,27+/m1/s1 C27H46O14 0 Marvin 26.1 7 2026-09-18 +CPD-22782 InChIKey XBSYAKWIZDIKHJ-PDMWCBMLSA-N Marvin 26.1 7 2026-09-18 +CPD-22783 SMILE CC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)C)C1OC(=O)CC(C)C C26H44O14 0 Marvin 26.1 7 2026-09-18 +CPD-22783 InChI InChI=1S/C26H44O14/c1-12(2)7-17(30)36-21-20(38-24(34)14(5)6)16(10-28)35-25(22(21)37-18(31)8-13(3)4)40-26(11-29)23(33)19(32)15(9-27)39-26/h12-16,19-23,25,27-29,32-33H,7-11H2,1-6H3/t15-,16-,19-,20-,21?,22-,23+,25-,26+/m1/s1 C26H44O14 0 Marvin 26.1 7 2026-09-18 +CPD-22783 InChIKey UYFHZKLCYFWEHB-BTMDIGMTSA-N Marvin 26.1 7 2026-09-18 +CPD-22784 SMILE CCCCCCCCCCCC(=O)OC1[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CC(C)C C34H60O14 0 Marvin 26.1 7 2026-09-18 +CPD-22784 InChI InChI=1S/C34H60O14/c1-6-7-8-9-10-11-12-13-14-15-25(38)44-30-29(45-26(39)16-21(2)3)24(19-36)43-33(31(30)46-27(40)17-22(4)5)48-34(20-37)32(42)28(41)23(18-35)47-34/h21-24,28-33,35-37,41-42H,6-20H2,1-5H3/t23-,24-,28-,29-,30?,31-,32+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-18 +CPD-22784 InChIKey OQAVCWZYPNCQJY-MMNWIEGXSA-N Marvin 26.1 7 2026-09-18 +CPD-22785 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H]2CSC(=N2)[C@@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2CSC(=N2)[C@@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H50N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22785 InChI InChI=1S/C35H54N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h15-27H,10-14H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-,27-/m0/s1 C35H50N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22785 InChIKey BOVZDXFXMQBRKD-VKVSSVDKSA-J Marvin 26.1 7 2026-09-18 +CPD-22786 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([*])[NH2+][*])C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C41H63N10O12S2 1 Marvin 26.1 7 2026-09-18 +CPD-22787 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]1CSC(=N1)[C@H](C)NC(=O)[C@H]1N=C(O[C@@H]1C)[C@@H](NC(=O)[C@H]([*])[NH2+][*])C(C)C)C1=N[C@@H]([C@@H](C)O1)C(=O)N[C@@H](Cc1ccccc1)C1=N[C@@H](CS1)C(=O)N[C@@H]([*])C([*])=O C41H55N10O8S2 1 Marvin 26.1 7 2026-09-18 +CPD-22789 SMILE CC[C@H](C)[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C39H67N10O12S2 1 Marvin 26.1 7 2026-09-18 +CPD-22791 SMILE CC[C@H](C)[C@H](NC(=O)[C@H]([*])[NH2+][*])C1=N[C@@H]([C@@H](C)O1)C(=O)N[C@@H](C(C)C)C1=N[C@@H](CS1)C(=O)N[C@@H]([C@@H](C)CC)C1=N[C@@H](CO1)C(=O)N[C@@H](C(C)C)C1=N[C@@H](CS1)C(=O)N[C@@H]([*])C([*])=O C39H59N10O8S2 1 Marvin 26.1 7 2026-09-18 +CPD-22792 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 +CPD-22792 InChI 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C18H29N6O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-22830 InChI InChI=1S/C18H30N6O16P2/c1-4(25)6(19)13-10(28)9(27)12(30)17(38-13)39-42(34,35)40-41(32,33)36-2-5-8(26)11(29)16(37-5)24-3-21-7-14(24)22-18(20)23-15(7)31/h3-6,8-13,16-17,25-30H,2,19H2,1H3,(H,32,33)(H,34,35)(H3,20,22,23,31)/p-1/t4-,5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C18H29N6O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-22830 InChIKey JEOJYHIQZARGEY-IFWZHRFOSA-M Marvin 26.1 7 2026-09-18 +CPD-22831 SMILE CCC[C@H]1C[NH2+][C@@H](C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](Sc2ncc(C[C@@H](C([O-])=O)[N+](C)(C)C)[nH]2)[C@H](O)[C@@H](O)[C@H]1O C25H43N5O8S 0 Marvin 26.1 7 2026-09-18 +CPD-22831 InChI InChI=1S/C25H43N5O8S/c1-6-7-13-8-15(26-10-13)22(35)29-17(12(2)31)21-19(33)18(32)20(34)24(38-21)39-25-27-11-14(28-25)9-16(23(36)37)30(3,4)5/h11-13,15-21,24,26,31-34H,6-10H2,1-5H3,(H2-,27,28,29,35,36,37)/t12-,13-,15+,16+,17-,18+,19-,20-,21-,24-/m1/s1 C25H43N5O8S 0 Marvin 26.1 7 2026-09-18 +CPD-22831 InChIKey DKFFQALPITZFKX-UKKAYZACSA-N Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 +CPD-22836 InChIKey JJIHLJJYMXLCOY-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +CPD-22837 SMILE CCC[C@H]1C[NH2+][C@@H](C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C19H35N3O8S 0 Marvin 26.1 7 2026-09-18 +CPD-22837 InChI InChI=1S/C19H35N3O8S/c1-3-4-9-5-11(21-6-9)17(27)22-12(8(2)23)16-14(25)13(24)15(26)19(30-16)31-7-10(20)18(28)29/h8-16,19,21,23-26H,3-7,20H2,1-2H3,(H,22,27)(H,28,29)/t8-,9-,10+,11+,12-,13+,14-,15-,16-,19-/m1/s1 C19H35N3O8S 0 Marvin 26.1 7 2026-09-18 +CPD-22837 InChIKey BJZOQNUWORIJTI-NBKBVJNDSA-N Marvin 26.1 7 2026-09-18 +CPD-22838 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C20H37N3O8S 0 Marvin 26.1 7 2026-09-18 +CPD-22838 InChI InChI=1S/C20H37N3O8S/c1-4-5-10-6-12(23(3)7-10)18(28)22-13(9(2)24)17-15(26)14(25)16(27)20(31-17)32-8-11(21)19(29)30/h9-17,20,24-27H,4-8,21H2,1-3H3,(H,22,28)(H,29,30)/t9-,10-,11+,12+,13-,14+,15-,16-,17-,20-/m1/s1 C20H37N3O8S 0 Marvin 26.1 7 2026-09-18 +CPD-22838 InChIKey IEWDGLIUUMPYFI-VITPSFTASA-N Marvin 26.1 7 2026-09-18 +CPD-22839 SMILE OCC[C@@H](O)[C@H](O)[C@H](O)CO C6H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-22839 InChI InChI=1S/C6H14O5/c7-2-1-4(9)6(11)5(10)3-8/h4-11H,1-3H2/t4-,5-,6+/m1/s1 C6H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-22839 InChIKey LWWIYCLYWKAKRR-PBXRRBTRSA-N Marvin 26.1 7 2026-09-18 +CPD-22840 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 C12H22O9 0 Marvin 26.1 7 2026-09-18 +CPD-22840 InChI InChI=1S/C12H22O9/c13-3-7-11(17)5(15)1-9(19-7)21-10-2-6(16)12(18)8(4-14)20-10/h5-18H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O9 0 Marvin 26.1 7 2026-09-18 +CPD-22840 InChIKey MRPCHTRIPMFJBJ-VIJNJTOUSA-N Marvin 26.1 7 2026-09-18 +CPD-22841 SMILE [NH3+][C@H]1CCSC1=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 +CPD-22841 InChI InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NOS 1 Marvin 26.1 7 2026-09-18 +CPD-22841 InChIKey KIWQWJKWBHZMDT-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +CPD-22842 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCC[S+](C)C C55H77N16O22S3 -5 Marvin 26.1 7 2026-09-18 +CPD-22842 InChI InChI=1S/C55H82N16O22S3/c1-20-33(68-45(71-44(20)58)25(12-31(57)75)63-13-24(56)52(86)87)49(84)70-35(41(26-14-60-19-64-26)91-54-43(39(79)37(77)29(15-72)90-54)92-53-40(80)42(93-55(59)88)38(78)30(16-73)89-53)50(85)65-22(3)36(76)21(2)46(81)69-34(23(4)74)48(83)62-10-8-32-66-28(18-94-32)51-67-27(17-95-51)47(82)61-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,63,72-74,76-80H,7-13,15-16,56H2,1-6H3,(H12-,57,58,59,60,61,62,64,65,68,69,70,71,75,81,82,83,84,85,86,87,88)/p-5/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C55H77N16O22S3 -5 Marvin 26.1 7 2026-09-18 +CPD-22842 InChIKey LEWBSQHVMFJVKL-UAPAGMARSA-I Marvin 26.1 7 2026-09-18 +CPD-22843 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCCCNC(N)=[NH2+] C55H78N19O22S2 -5 Marvin 26.1 7 2026-09-18 +CPD-22843 InChI InChI=1S/C55H83N19O22S2/c1-19-32(71-44(74-43(19)58)24(11-30(57)78)66-12-23(56)51(89)90)48(87)73-34(40(25-13-62-18-67-25)94-53-42(38(82)36(80)28(14-75)93-53)95-52-39(83)41(96-55(61)91)37(81)29(15-76)92-52)49(88)68-21(3)35(79)20(2)45(84)72-33(22(4)77)47(86)64-10-7-31-69-27(17-97-31)50-70-26(16-98-50)46(85)63-8-5-6-9-65-54(59)60/h13,16-18,20-24,28-29,33-42,52-53,66,75-77,79-83H,5-12,14-15,56H2,1-4H3,(H17,57,58,59,60,61,62,63,64,65,67,68,71,72,73,74,78,84,85,86,87,88,89,90,91)/p-5/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H78N19O22S2 -5 Marvin 26.1 7 2026-09-18 +CPD-22843 InChIKey LLTVKKUZZXVOKE-XOGQCRKLSA-I Marvin 26.1 7 2026-09-18 +CPD-22844 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1O C23H40O13 0 Marvin 26.1 7 2026-09-18 +CPD-22844 InChI InChI=1S/C23H40O13/c1-5-11(3)7-15(27)33-19-17(29)18(34-21(31)12(4)6-2)14(9-25)32-22(19)36-23(10-26)20(30)16(28)13(8-24)35-23/h11-14,16-20,22,24-26,28-30H,5-10H2,1-4H3/t11?,12?,13-,14-,16-,17+,18-,19-,20+,22-,23+/m1/s1 C23H40O13 0 Marvin 26.1 7 2026-09-18 +CPD-22844 InChIKey CAUACLSFDQWKFG-RKDMRZTDSA-N Marvin 26.1 7 2026-09-18 +CPD-22845 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)CC)[C@H]1O C24H42O13 0 Marvin 26.1 7 2026-09-18 +CPD-22845 InChI InChI=1S/C24H42O13/c1-5-12(3)7-16(28)34-20-15(10-26)33-23(21(19(20)31)35-17(29)8-13(4)6-2)37-24(11-27)22(32)18(30)14(9-25)36-24/h12-15,18-23,25-27,30-32H,5-11H2,1-4H3/t12?,13?,14-,15-,18-,19+,20-,21-,22+,23-,24+/m1/s1 C24H42O13 0 Marvin 26.1 7 2026-09-18 +CPD-22845 InChIKey SQDUDYNXPIKMIL-IPRPLQFASA-N Marvin 26.1 7 2026-09-18 +CPD-22846 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@H]1O C23H40O13 0 Marvin 26.1 7 2026-09-18 +CPD-22846 InChI InChI=1S/C23H40O13/c1-5-11(3)7-15(27)33-18-14(9-25)32-22(19(17(18)29)34-21(31)12(4)6-2)36-23(10-26)20(30)16(28)13(8-24)35-23/h11-14,16-20,22,24-26,28-30H,5-10H2,1-4H3/t11?,12?,13-,14-,16-,17+,18-,19-,20+,22-,23+/m1/s1 C23H40O13 0 Marvin 26.1 7 2026-09-18 +CPD-22846 InChIKey XJPINFFYKDHISM-RKDMRZTDSA-N Marvin 26.1 7 2026-09-18 +CPD-22847 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CO C23H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22847 InChI InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(32)25-5-6-52-14(33)7-31)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,31,34-35H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22847 InChIKey KLHKNYVUTZICKN-GRFIIANRSA-I Marvin 26.1 7 2026-09-18 +CPD-22849 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CO C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22849 InChI InChI=1S/C25H42N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33-34,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22849 InChIKey BVHGMPGZFKLLFH-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 +CPD-22850 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CO C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22850 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,33,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-22850 InChIKey ZGROLMKXHYZSAX-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +CPD-22851 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CO C9H17NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22851 InChI InChI=1S/C9H17NO5/c1-10(2,3)5-7(4-8(12)13)15-9(14)6-11/h7,11H,4-6H2,1-3H3/t7-/m1/s1 C9H17NO5 0 Marvin 26.1 7 2026-09-18 +CPD-22851 InChIKey CGALRBHTEZSWGM-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +CPD-22852 SMILE OC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C6H5O8 -3 Marvin 26.1 7 2026-09-18 +CPD-22852 InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O8 -3 Marvin 26.1 7 2026-09-18 +CPD-22852 InChIKey ZMJBYMUCKBYSCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-22853 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CC(C)CC C29H50O14 0 Marvin 26.1 7 2026-09-18 +CPD-22853 InChI InChI=1S/C29H50O14/c1-7-15(4)10-20(33)39-24-23(41-27(37)17(6)9-3)19(13-31)38-28(25(24)40-21(34)11-16(5)8-2)43-29(14-32)26(36)22(35)18(12-30)42-29/h15-19,22-26,28,30-32,35-36H,7-14H2,1-6H3/t15?,16?,17?,18-,19-,22-,23-,24+,25-,26+,28-,29+/m1/s1 C29H50O14 0 Marvin 26.1 7 2026-09-18 +CPD-22853 InChIKey QXYKHDWYDBXLSE-JTUYDBHFSA-N Marvin 26.1 7 2026-09-18 +CPD-22854 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)CC)[C@H]1OC(=O)CC(C)CC C30H52O14 0 Marvin 26.1 7 2026-09-18 +CPD-22854 InChI InChI=1S/C30H52O14/c1-7-16(4)10-21(34)40-25-20(14-32)39-29(44-30(15-33)28(38)24(37)19(13-31)43-30)27(42-23(36)12-18(6)9-3)26(25)41-22(35)11-17(5)8-2/h16-20,24-29,31-33,37-38H,7-15H2,1-6H3/t16?,17?,18?,19-,20-,24-,25-,26+,27-,28+,29-,30+/m1/s1 C30H52O14 0 Marvin 26.1 7 2026-09-18 +CPD-22854 InChIKey YLIVYWISYOMHIG-AKVKYBDNSA-N Marvin 26.1 7 2026-09-18 +CPD-22855 SMILE CCC(C)CC(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)C(C)CC C28H48O14 0 Marvin 26.1 7 2026-09-18 +CPD-22855 InChI InChI=1S/C28H48O14/c1-7-14(4)10-19(32)38-22-21(39-25(35)15(5)8-2)18(12-30)37-27(23(22)40-26(36)16(6)9-3)42-28(13-31)24(34)20(33)17(11-29)41-28/h14-18,20-24,27,29-31,33-34H,7-13H2,1-6H3/t14?,15?,16?,17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1 C28H48O14 0 Marvin 26.1 7 2026-09-18 +CPD-22855 InChIKey NBEYLRYKRAGVKN-PGTAYRBHSA-N Marvin 26.1 7 2026-09-18 +CPD-22856 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@H]1OC(=O)CC(C)CC C29H50O14 0 Marvin 26.1 7 2026-09-18 +CPD-22856 InChI InChI=1S/C29H50O14/c1-7-15(4)10-20(33)39-23-19(13-31)38-28(43-29(14-32)26(36)22(35)18(12-30)42-29)25(41-27(37)17(6)9-3)24(23)40-21(34)11-16(5)8-2/h15-19,22-26,28,30-32,35-36H,7-14H2,1-6H3/t15?,16?,17?,18-,19-,22-,23-,24+,25-,26+,28-,29+/m1/s1 C29H50O14 0 Marvin 26.1 7 2026-09-18 +CPD-22856 InChIKey KESNHHDGENFXHU-JTUYDBHFSA-N Marvin 26.1 7 2026-09-18 +CPD-22857 SMILE COc1cc(ccc1O)-c1ccc(O)c(OC)c1 C14H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-22857 InChI InChI=1S/C14H14O4/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8,15-16H,1-2H3 C14H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-22857 InChIKey JJTJFVSZYDSLOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22858 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CC(C)CC C31H52O15 0 Marvin 26.1 7 2026-09-18 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InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H H4O4Si 0 Marvin 26.1 7 2026-09-18 +CPD-22965 InChIKey RMAQACBXLXPBSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22975 SMILE C[C@H](CCCC[C@H]1OC(=O)[C@@H]1CO)C\C(C)=C\C(\C)=C\C([O-])=O C18H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22975 InChI InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/p-1/b13-9+,14-10+/t12-,15-,16-/m1/s1 C18H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-22975 InChIKey ODCZJZWSXPVLAW-KXCGKLMDSA-M Marvin 26.1 7 2026-09-18 +CPD-22978 SMILE OC(COP([O-])([O-])=O)\C=C\C=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 +CPD-22978 InChI InChI=1S/C5H9O6P/c6-3-1-2-5(7)4-11-12(8,9)10/h1-3,5,7H,4H2,(H2,8,9,10)/p-2/b2-1+ C5H7O6P -2 Marvin 26.1 7 2026-09-18 +CPD-22978 InChIKey XGGCBXHNTNZKEL-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +CPD-22980 SMILE OCC(CO)(CO)[NH2+]CCS([O-])(=O)=O C6H15NO6S 0 Marvin 26.1 7 2026-09-18 +CPD-22980 InChI InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13) C6H15NO6S 0 Marvin 26.1 7 2026-09-18 +CPD-22980 InChIKey JOCBASBOOFNAJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-22982 SMILE CC[C@H](CO)[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22982 InChI InChI=1S/C6H13NO3/c1-2-4(3-8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22982 InChIKey FBQPPRTWSNHYNZ-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 +CPD-22983 SMILE C[C@H](O)[C@H](CO)[C@H]([NH3+])C([O-])=O C6H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22983 InChI InChI=1S/C6H13NO4/c1-3(9)4(2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-18 +CPD-22983 InChIKey UBLKCZXWFBWGNA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +CPD-22984 SMILE C[C@@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22984 InChI InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4+,5-/m0/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22984 InChIKey OSCCDBFHNMXNME-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 +CPD-22986 SMILE [NH3+][C@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22986 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m1/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-22986 InChIKey GFXYTQPNNXGICT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD-22987 SMILE CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22987 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-22987 InChIKey JDSRHVWSAMTSSN-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 +CPD-22988 SMILE OC[C@H]1O[C@H](OC(=O)[C@H](O)Cc2ccccc2)[C@H](O)C(O)[C@@H]1O C15H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-22988 InChI InChI=1S/C15H20O8/c16-7-10-11(18)12(19)13(20)15(22-10)23-14(21)9(17)6-8-4-2-1-3-5-8/h1-5,9-13,15-20H,6-7H2/t9-,10-,11-,12?,13-,15-/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-22988 InChIKey DQDHUJRGSAIBJC-KLPUPAHNSA-N Marvin 26.1 7 2026-09-18 +CPD-22989 SMILE C[NH+]1CCC[C@@H]1CC(=O)C[C@@H]1CCC[NH+]1C C13H26N2O 2 Marvin 26.1 7 2026-09-18 +CPD-22989 InChI InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/t11-,12+ C13H26N2O 2 Marvin 26.1 7 2026-09-18 +CPD-22989 InChIKey ZEBIACKKLGVLFZ-TXEJJXNPSA-P Marvin 26.1 7 2026-09-18 +CPD-22990 SMILE COc1ccc2c3c4[C@H](CC(C)(C)OO[C@H](C=C(C)C)n4c2c1)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)C3=O C27H31N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-22990 InChI InChI=1S/C27H31N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,27+/m0/s1 C27H31N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-22990 InChIKey UZFGSEBLPZQQGI-WUBMGLGTSA-N Marvin 26.1 7 2026-09-18 +CPD-22992 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C35H31MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-22993 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(CO):C:7:C:C:1:[N]:26 C35H33MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-22994 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(C(O)O):C:7:C:C:1:[N]:26 C35H33MgN4O7 -1 Marvin 26.1 7 2026-09-18 +CPD-22996 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C2=O):[N]:16 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-22997 SMILE [Mg++].COC(=O)C1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(CO)c4C=C C55H72MgN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-22997 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12-13,25,27-29,31-33,36,40,51,56-57,60H,1-2,14-24,26,30H2,3-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H72MgN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-22997 InChIKey ITDWWARAMPXGIE-MKSFNABCSA-N Marvin 26.1 7 2026-09-18 +CPD-22998 SMILE O.[W+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H24N10O13P2S4W 0 Marvin 26.1 7 2026-09-18 +CPD-22998 InChI InChI=1S/2C10H14N5O6PS2.H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);1H2;/q;;;+4/p-4/t2*2-,3+,9-;;/m11../s1 C20H24N10O13P2S4W 0 Marvin 26.1 7 2026-09-18 +CPD-22998 InChIKey DXOFBOMFNKNZLE-BURDSJQCSA-J Marvin 26.1 7 2026-09-18 +CPD-22999 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 +CPD-22999 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 +CPD-22999 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 +CPD-23 SMILE S.S.S.[Fe].[Fe].[Fe] Fe3S3 0 Marvin 26.1 7 2026-09-18 +CPD-23 InChI InChI=1S/3Fe.3H2S/h;;;3*1H2 Fe3S3 0 Marvin 26.1 7 2026-09-18 +CPD-23 InChIKey ZANURWYCKNBWAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-230 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-230 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-230 InChIKey PVXPPJIGRGXGCY-IPFGBZKGSA-N Marvin 26.1 7 2026-09-18 +CPD-23000 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C2O):[N]:16 C55H74MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-23001 SMILE COC(=O)[C@H]1C(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2[nH]3)c(C)c5C=C)c(C)c4C=C C55H72N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-23001 InChI InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,26,28-33,37,41,51,56,59H,1-2,15-25,27H2,3-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 C55H72N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-23001 InChIKey KHGGQGTUEUNWJT-RCBXBCQGSA-N Marvin 26.1 7 2026-09-18 +CPD-23007 SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-23007 InChI InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6-,7?/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-23007 InChIKey BGWQRWREUZVRGI-XJWWOKRRSA-N Marvin 26.1 7 2026-09-18 +CPD-23008 SMILE CCCCC(CC)C([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23008 InChI InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23008 InChIKey OBETXYAYXDNJHR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23009 SMILE [O-]C(=O)CCCCCCCCCCCCC([O-])=O C14H24O4 -2 Marvin 26.1 7 2026-09-18 +CPD-23009 InChI InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)/p-2 C14H24O4 -2 Marvin 26.1 7 2026-09-18 +CPD-23009 InChIKey HQHCYKULIHKCEB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-2301 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-2301 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD-2301 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23010 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(O)=N C22H43NO 0 Marvin 26.1 7 2026-09-18 +CPD-23010 InChI InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- C22H43NO 0 Marvin 26.1 7 2026-09-18 +CPD-23010 InChIKey UAUDZVJPLUQNMU-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +CPD-23011 SMILE CCCCCCCCCCCCCC(=O)OC(CO)CO C17H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-23011 InChI InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3 C17H34O4 0 Marvin 26.1 7 2026-09-18 +CPD-23011 InChIKey TVIMZSOUQXNWHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23012 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +CPD-23012 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +CPD-23012 InChIKey OWQDWQKWSLFFFR-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +CPD-23013 SMILE CC[C@H](C)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-23013 InChI InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-23013 InChIKey SNCKGJWJABDZHI-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-18 +CPD-23014 SMILE CSCC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C10H16N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-23014 InChI InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-23014 InChIKey RQNSKRXMANOPQY-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 +CPD-23015 SMILE C[C@@H](O)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-23015 InChI InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/p-2/t4-,5+,7+/m1/s1 C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-23015 InChIKey GWNXFCYUJXASDX-ZDLURKLDSA-L Marvin 26.1 7 2026-09-18 +CPD-23016 SMILE CC(C)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-23016 InChI InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-23016 InChIKey AQAKHZVPOOGUCK-XPUUQOCRSA-L Marvin 26.1 7 2026-09-18 +CPD-23017 SMILE CC(C)[C@H]([NH3+])C([O-])=NCC([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23017 InChI InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23017 InChIKey IOUPEELXVYPCPG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-23018 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC[NH2+]1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23018 InChI InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/p-1/t5-/m0/s1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23018 InChIKey RNKSNIBMTUYWSH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-23019 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-23019 InChI InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-23019 InChIKey MTWJTFBVRDGROD-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +CPD-23020 SMILE C[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C17H21N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-23020 InChI InChI=1S/C17H23N3O4/c1-11(17(23)24)19-16(22)14(10-12-6-3-2-4-7-12)20-15(21)13-8-5-9-18-13/h2-4,6-7,11,13-14,18H,5,8-10H2,1H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t11-,13-,14-/m0/s1 C17H21N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD-23020 InChIKey ZUZINZIJHJFJRN-UBHSHLNASA-L Marvin 26.1 7 2026-09-18 +CPD-23021 SMILE Oc1ccc(C[C@H](N=C([O-])[C@@H]2CCC[NH2+]2)C([O-])=O)cc1 C14H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23021 InChI InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/p-1/t11-,12-/m0/s1 C14H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23021 InChIKey OIDKVWTWGDWMHY-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +CPD-23022 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23022 InChI InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/p-1/t5-,6-/m0/s1 C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23022 InChIKey STTYIMSDIYISRG-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +CPD-23023 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-23023 InChI InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-2/t5-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-23023 InChIKey OBTCMSPFOITUIJ-FSPLSTOPSA-L Marvin 26.1 7 2026-09-18 +CPD-23024 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23024 InChI InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23024 InChIKey HSRXSKHRSXRCFC-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +CPD-23025 SMILE CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C11H20N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23025 InChI InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1 C11H20N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23025 InChIKey VTJUNIYRYIAIHF-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 +CPD-23026 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 C10H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23026 InChI InChI=1S/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)/t7-,8-/m0/s1 C10H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23026 InChIKey RWCOTTLHDJWHRS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 +CPD-23028 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23028 InChI InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23028 InChIKey XGDCYUQSFDQISZ-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 +CPD-23029 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])[C@@H](C)O)C([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23029 InChI InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/p-1/t6-,7+,8+/m1/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23029 InChIKey BQBCIBCLXBKYHW-CSMHCCOUSA-M Marvin 26.1 7 2026-09-18 +CPD-23030 SMILE OCCOCCOCCOCCO C8H18O5 0 Marvin 26.1 7 2026-09-18 +CPD-23030 InChI InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 C8H18O5 0 Marvin 26.1 7 2026-09-18 +CPD-23030 InChIKey UWHCKJMYHZGTIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23032 SMILE C[NH2+]CC(=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-23032 InChI InChI=1S/C4H7NO3/c1-5-2-3(6)4(7)8/h5H,2H2,1H3,(H,7,8) C4H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-23032 InChIKey GDCYFLKZEZYNKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23033 SMILE C[NH2+]C[C@H](NC([O-])=O)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23033 InChI InChI=1S/C5H10N2O4/c1-6-2-3(4(8)9)7-5(10)11/h3,6-7H,2H2,1H3,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23033 InChIKey HIUDBWCMRLKCBU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-23034 SMILE CN1CC([NH+]=C1[O-])C([O-])=O C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23034 InChI InChI=1S/C5H8N2O3/c1-7-2-3(4(8)9)6-5(7)10/h3H,2H2,1H3,(H,6,10)(H,8,9)/p-1 C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23034 InChIKey AEDVCQIVTIIFMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-231 SMILE CC(C)(O)C(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-231 InChI InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-231 InChIKey DNOPJXBPONYBLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-232 SMILE [NH3+][C@@H](CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-232 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-232 InChIKey JYPHNHPXFNEZBR-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD-23203 SMILE C[NH2+][C@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-23203 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-23203 InChIKey LPLLVINFLBSFRP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 +CPD-23205 SMILE CN(C)c1ccc(cc1)N(C)C C10H16N2 0 Marvin 26.1 7 2026-09-18 +CPD-23205 InChI InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3 C10H16N2 0 Marvin 26.1 7 2026-09-18 +CPD-23205 InChIKey CJAOGUFAAWZWNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23206 SMILE CN(C)c1ccc(Nc2ccc(cc2)N(C)C)cc1 C16H21N3 0 Marvin 26.1 7 2026-09-18 +CPD-23206 InChI InChI=1S/C16H21N3/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4/h5-12,17H,1-4H3 C16H21N3 0 Marvin 26.1 7 2026-09-18 +CPD-23206 InChIKey ZPGZNKGKCSYBGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23208 SMILE [O-]C(=O)C1=CNC=CC1=[NH2+] C6H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23208 InChI InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10) C6H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23208 InChIKey IASBMUIXBJNMDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23209 SMILE [O-]C(=O)C1=CNC(=[NH2+])C=C1 C6H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23209 InChI InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10) C6H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23209 InChIKey ZCIFWRHIEBXBOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23210 SMILE Nc1ncccc1C([O-])=O C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23210 InChI InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)/p-1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23210 InChIKey KPIVDNYJNOPGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23211 SMILE CC(CCC=C(C)C)C=C C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23211 InChI InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23211 InChIKey FUDNBFMOXDUIIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23212 SMILE CC(C)[C@H]1CC[C@@H](C)C=C1 C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23212 InChI InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1 C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23212 InChIKey WHNGPXQYYRWQAS-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 +CPD-23213 SMILE CCCCC\C=C\C C8H16 0 Marvin 26.1 7 2026-09-18 +CPD-23213 InChI InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+ C8H16 0 Marvin 26.1 7 2026-09-18 +CPD-23213 InChIKey ILPBINAXDRFYPL-HWKANZROSA-N Marvin 26.1 7 2026-09-18 +CPD-23214 SMILE CCC(=C)CCC=C(C)C C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23214 InChI InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h7H,4-6,8H2,1-3H3 C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23214 InChIKey URHLAZIFTACBJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23215 SMILE CC1CCC2C(C1)C2(C)C C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23215 InChI InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 C10H18 0 Marvin 26.1 7 2026-09-18 +CPD-23215 InChIKey BWRHOYDPVJPXMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23216 SMILE CC([*])CC(C)CC(C)CC(C)CC(C)[*] C14H28 0 Marvin 26.1 7 2026-09-18 +CPD-23217 SMILE [*]CCCCCCCCC[*] C9H18 0 Marvin 26.1 7 2026-09-18 +CPD-23218 SMILE [NH3+]CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23218 InChI InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23218 InChIKey FBADRUOBFLBKJQ-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 +CPD-23219 SMILE C[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-23219 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 +CPD-23219 InChIKey AVEHMJVDRGMBHD-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 +CPD-23221 SMILE CSCC=O C3H6OS 0 Marvin 26.1 7 2026-09-18 +CPD-23221 InChI InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 C3H6OS 0 Marvin 26.1 7 2026-09-18 +CPD-23221 InChIKey NCNSBFDGXBKAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23223 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23223 InChI InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)65(61(71)59(45-69)81-67)82-66-63(73)62(72)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62+,63-,64-,65+,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23223 InChIKey YIEBCVAXGODIBT-MFGRNCNISA-L Marvin 26.1 7 2026-09-18 +CPD-23224 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23224 InChI InChI=1S/C73H122O22P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-88-96(84,85)95-97(86,87)94-73-68(83)70(63(78)60(45-75)90-73)93-72-67(82)65(80)69(61(46-76)91-72)92-71-66(81)64(79)62(77)59(44-74)89-71/h13,25,27,29,31,33,35,37,39,41,43,59-83H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70+,71+,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23224 InChIKey UUOBPLQNWTZJRI-CDOAACBZSA-L Marvin 26.1 7 2026-09-18 +CPD-23225 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C75H122O23P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23225 InChI InChI=1S/C75H124O23P2/c1-14-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)47-91-99(86,87)98-100(88,89)97-75-70(85)72(65(80)61(45-76)92-75)96-74-69(84)67(82)71(62(46-77)93-74)95-73-68(83)66(81)64(79)63(94-73)48-90-60(13)78/h14,26,28,30,32,34,36,38,40,42,44,61-77,79-85H,15-25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,86,87)(H,88,89)/p-2/b49-14-,50-26-,51-28-,52-30-,53-32-,54-34-,55-36-,56-38-,57-40+,58-42+,59-44+/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-/m1/s1 C75H122O23P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23225 InChIKey HXYSVNKIZUHVLM-AJZLPWSQSA-L Marvin 26.1 7 2026-09-18 +CPD-23226 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C81H132O28P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23226 InChI InChI=1S/C81H134O28P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-100-110(95,96)109-111(97,98)108-81-74(94)77(67(87)63(46-83)102-81)107-79-72(92)69(89)75(64(47-84)103-79)105-80-73(93)70(90)76(65(104-80)49-99-61(13)85)106-78-71(91)68(88)66(86)62(45-82)101-78/h14,26,28,30,32,34,36,38,40,42,44,62-84,86-94H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,95,96)(H,97,98)/p-2/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-/m1/s1 C81H132O28P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23226 InChIKey CHSAUWKSMJDMND-OGNASGJPSA-L Marvin 26.1 7 2026-09-18 +CPD-23227 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C87H142O33P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23227 InChI InChI=1S/C87H144O33P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-110-121(104,105)120-122(106,107)119-87-79(103)82(70(94)64(46-89)112-87)118-85-77(101)73(97)80(65(47-90)113-85)116-86-78(102)74(98)81(67(115-86)50-108-62(13)91)117-84-76(100)72(96)69(93)66(114-84)49-109-83-75(99)71(95)68(92)63(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,63-90,92-103H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,104,105)(H,106,107)/p-2/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84+,85+,86+,87-/m1/s1 C87H142O33P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23227 InChIKey ZMRWWFCOSIGFTO-QOQGLAALSA-L Marvin 26.1 7 2026-09-18 +CPD-23228 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C93H152O38P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23228 InChI InChI=1S/C93H154O38P2/c1-14-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)48-120-132(113,114)131-133(115,116)130-93-84(112)87(73(101)65(46-95)122-93)129-91-82(110)77(105)85(66(47-96)123-91)127-92-83(111)78(106)86(69(126-92)51-117-63(13)97)128-90-81(109)76(104)72(100)68(125-90)50-119-89-80(108)75(103)71(99)67(124-89)49-118-88-79(107)74(102)70(98)64(45-94)121-88/h14,26,28,30,32,34,36,38,40,42,44,64-96,98-112H,15-25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,113,114)(H,115,116)/p-2/b52-14-,53-26-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40+,61-42+,62-44+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92+,93-/m1/s1 C93H152O38P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23228 InChIKey KQUDRIOMTLLUOJ-UOIHPKEDSA-L Marvin 26.1 7 2026-09-18 +CPD-23229 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C99H162O43P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23229 InChI InChI=1S/C99H164O43P2/c1-14-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)49-129-143(122,123)142-144(124,125)141-99-88(121)92(76(109)67(47-102)132-99)140-97-85(118)80(113)89(68(48-103)133-97)137-98-86(119)81(114)90(71(136-98)52-126-64(13)104)138-96-84(117)79(112)74(107)70(135-96)51-127-93-82(115)78(111)73(106)69(134-93)50-128-94-87(120)91(75(108)66(46-101)130-94)139-95-83(116)77(110)72(105)65(45-100)131-95/h14,26,28,30,32,34,36,38,40,42,44,65-103,105-121H,15-25,27,29,31,33,35,37,39,41,43,45-52H2,1-13H3,(H,122,123)(H,124,125)/p-2/b53-14-,54-26-,55-28-,56-30-,57-32-,58-34-,59-36-,60-38-,61-40+,62-42+,63-44+/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98+,99-/m1/s1 C99H162O43P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23229 InChIKey SLLLPSNZBAAIJR-QOEMTKNNSA-L Marvin 26.1 7 2026-09-18 +CPD-23230 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C103H165O46P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23230 InChI InChI=1S/C103H168O46P2/c1-14-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)50-136-150(128,129)149-151(130,131)148-103-92(127)96(80(115)68(48-105)138-103)147-101-89(124)84(119)93(69(49-106)139-101)144-102-90(125)85(120)94(73(143-102)54-132-66(13)107)145-99-87(122)83(118)78(113)72(142-99)53-134-97-86(121)81(116)77(112)71(140-97)52-135-98-91(126)95(79(114)67(47-104)137-98)146-100-88(123)82(117)76(111)70(141-100)51-133-75(110)46-45-74(108)109/h14,26,28,30,32,34,36,38,40,42,44,67-73,76-106,111-127H,15-25,27,29,31,33,35,37,39,41,43,45-54H2,1-13H3,(H,108,109)(H,128,129)(H,130,131)/p-3/b55-14-,56-26-,57-28-,58-30-,59-32-,60-34-,61-36-,62-38-,63-40+,64-42+,65-44+/t67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99+,100+,101+,102+,103-/m1/s1 C103H165O46P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23230 InChIKey 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2026-09-18 +CPD-23232 InChI InChI=1S/C109H178O51P2/c1-14-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)51-145-161(137,138)160-162(139,140)159-109-96(136)100(82(122)70(49-112)148-109)156-106-92(132)87(127)97(71(50-113)149-106)154-107-93(133)88(128)98(75(153-107)55-141-67(13)114)155-105-91(131)86(126)80(120)73(151-105)54-143-102-89(129)85(125)79(119)72(150-102)53-144-103-94(134)99(81(121)69(48-111)146-103)158-108-95(135)101(157-104-90(130)84(124)78(118)68(47-110)147-104)83(123)74(152-108)52-142-77(117)46-45-76(115)116/h14,26,28,30,32,34,36,38,40,42,44,68-75,78-113,118-136H,15-25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,115,116)(H,137,138)(H,139,140)/p-3/b56-14-,57-26-,58-28-,59-30-,60-32-,61-34-,62-36-,63-38-,64-40+,65-42+,66-44+/t68-,69-,70-,71-,72-,73-,74-,75-,78-,79-,80-,81-,82+,83-,84+,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107+,108+,109-/m1/s1 C109H175O51P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23232 InChIKey HHGBWCNAAILKJM-HODUSJLRSA-K Marvin 26.1 7 2026-09-18 +CPD-23233 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@@H]9CO[C@](C)(O[C@H]9[C@H](O)[C@H]8O)C([O-])=O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C112H176O53P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23233 InChI InChI=1S/C112H180O53P2/c1-15-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)51-149-166(140,141)165-167(142,143)164-110-96(137)101(82(123)70(49-114)151-110)160-106-91(132)86(127)97(71(50-115)152-106)158-107-92(133)87(128)98(75(156-107)55-144-68(13)116)159-105-90(131)85(126)80(121)73(154-105)54-146-103-89(130)84(125)79(120)72(153-103)53-147-104-94(135)100(81(122)69(48-113)150-104)162-109-95(136)102(83(124)74(155-109)52-145-78(119)47-46-77(117)118)161-108-93(134)88(129)99-76(157-108)56-148-112(14,163-99)111(138)139/h15,27,29,31,33,35,37,39,41,43,45,69-76,79-110,113-115,120-137H,16-26,28,30,32,34,36,38,40,42,44,46-56H2,1-14H3,(H,117,118)(H,138,139)(H,140,141)(H,142,143)/p-4/b57-15-,58-27-,59-29-,60-31-,61-33-,62-35-,63-37-,64-39-,65-41+,66-43+,67-45+/t69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81-,82+,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105+,106+,107+,108+,109+,110-,112-/m1/s1 C112H176O53P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23233 InChIKey WDEUFLHLHNHGOX-BHAVIHRTSA-J Marvin 26.1 7 2026-09-18 +CPD-23236 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23236 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23236 InChIKey CFLVYJJIZHNITM-NLXMLWGDSA-M Marvin 26.1 7 2026-09-18 +CPD-23237 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23237 InChI InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23237 InChIKey CREVIXFSUWYGRJ-IHMUCKAYSA-M Marvin 26.1 7 2026-09-18 +CPD-23238 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23238 InChI InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23238 InChIKey WCFIGQHNBJXROP-IHMUCKAYSA-M Marvin 26.1 7 2026-09-18 +CPD-23240 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23240 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23240 InChIKey RPKLZQLYODPWTM-KBMWBBLPSA-M Marvin 26.1 7 2026-09-18 +CPD-23241 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23241 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23241 InChIKey RPKLZQLYODPWTM-NIRKWIOJSA-M Marvin 26.1 7 2026-09-18 +CPD-23242 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23242 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23242 InChIKey RPKLZQLYODPWTM-LVVAJZGHSA-M Marvin 26.1 7 2026-09-18 +CPD-23243 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23243 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23243 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-18 +CPD-23245 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23245 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23245 InChIKey CFLVYJJIZHNITM-HRZOSYEASA-M Marvin 26.1 7 2026-09-18 +CPD-23247 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23247 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23247 InChIKey CVNYHSDFZXHMMJ-VPUMZWJWSA-M Marvin 26.1 7 2026-09-18 +CPD-23249 SMILE COC(=O)\C=C(\O)/C=C\C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23249 InChI InChI=1S/C7H8O5/c1-12-7(11)4-5(8)2-3-6(9)10/h2-4,8H,1H3,(H,9,10)/p-1/b3-2-,5-4+ C7H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23249 InChIKey SYMRBBQTIOFYRC-AWYLAFAOSA-M Marvin 26.1 7 2026-09-18 +CPD-23250 SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C25H31N4O25P5 -5 Marvin 26.1 7 2026-09-18 +CPD-23251 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C20H25N4O17P3 -3 Marvin 26.1 7 2026-09-18 +CPD-23253 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23253 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23253 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23254 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23254 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23254 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23255 SMILE CN(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23255 InChI InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23255 InChIKey BMLIZLVNXIYGCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23256 SMILE CN(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C10H13ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23256 InChI InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) C10H13ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23256 InChIKey JXCGFZXSOMJFOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23257 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23257 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23257 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23258 SMILE CN(C)C([O-])=[NH+]c1ccccc1 C9H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23258 InChI InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C9H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23258 InChIKey XXOYNJXVWVNOOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23259 SMILE CON(C)C([O-])=[NH+]c1ccc(Br)c(Cl)c1 C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23259 InChI InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23259 InChIKey NLYNUTMZTCLNOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23260 SMILE CON(C)C(=O)Nc1ccc(Br)cc1 C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23260 InChI InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23260 InChIKey WLFDQEVORAMCIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23261 SMILE CON(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23261 InChI InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23261 InChIKey LKJPSUCKSLORMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23263 SMILE CON(C)C(=O)Nc1ccc([*])c([*])c1 C9H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23264 SMILE Nc1ccc([*])c([*])c1 C6H5N 0 Marvin 26.1 7 2026-09-18 +CPD-23265 SMILE C[NH+]=C(O)Nc1ccc(cc1)C(C)C C11H17N2O 1 Marvin 26.1 7 2026-09-18 +CPD-23265 InChI InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-18 +CPD-23265 InChIKey DOULWWSSZVEPIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-23266 SMILE CC(C)c1ccc(NC([O-])=[NH2+])cc1 C10H14N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23266 InChI InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) C10H14N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23266 InChIKey ABBKOIZWGCVCKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23267 SMILE CC(C)c1ccc(N)cc1 C9H13N 0 Marvin 26.1 7 2026-09-18 +CPD-23267 InChI InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 C9H13N 0 Marvin 26.1 7 2026-09-18 +CPD-23267 InChIKey LRTFPLFDLJYEKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23268 SMILE CC(C)c1ccc(O)c(O)c1 C9H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-23268 InChI InChI=1S/C9H12O2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-23268 InChIKey WYVMDJWLFVQZAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23269 SMILE CCC(C)([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-23269 InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-23269 InChIKey GCHPUFAZSONQIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23270 SMILE Oc1cccc(C=O)c1O C7H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-23270 InChI InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H C7H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-23270 InChIKey IXWOUPGDGMCKGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23271 SMILE COc1cccc(C([O-])=O)c1O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23271 InChI InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23271 InChIKey AUZQQIPZESHNMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23272 SMILE O\C(C([O-])=O)=C(\C=O)/C=C/C=O C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23272 InChI InChI=1S/C7H6O5/c8-3-1-2-5(4-9)6(10)7(11)12/h1-4,10H,(H,11,12)/p-1/b2-1+,6-5+ C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23272 InChIKey WODOYSBWWMAUQD-DJKAJFNQSA-M Marvin 26.1 7 2026-09-18 +CPD-23273 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O C21H24NO5 1 Marvin 26.1 7 2026-09-18 +CPD-23273 InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 +CPD-23273 InChIKey GVGLGOZIDCSQPN-PVHGPHFFSA-O Marvin 26.1 7 2026-09-18 +CPD-23274 SMILE C[NH+]=C([O-])Nc1ccc(C)c(Cl)c1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23274 InChI InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23274 InChIKey GUMFWXBSFOHZDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23275 SMILE COc1ccc(NC([O-])=[NH+]C)cc1Cl C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23275 InChI InChI=1S/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23275 InChIKey YWHRNWZTCCNWSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23276 SMILE C[NH+]=C([O-])Nc1ccc(Cl)cc1 C8H9ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23276 InChI InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12) C8H9ClN2O 0 Marvin 26.1 7 2026-09-18 +CPD-23276 InChIKey XOXCBXRQHPLFNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23277 SMILE C[NH+]=C([O-])Nc1ccc(Cl)c(Cl)c1 C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23277 InChI InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23277 InChIKey IDQHRQQSSQDLTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23278 SMILE C[NH+]=C([O-])Nc1cccc(c1)C(F)(F)F C9H9F3N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23278 InChI InChI=1S/C9H9F3N2O/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15) C9H9F3N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23278 InChIKey SPOVEJAPXRPMBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23279 SMILE C[NH+]=C([O-])Nc1ccccc1 C8H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23279 InChI InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11) C8H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-23279 InChIKey SQBHGDSDVWCPHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23280 SMILE Cc1ccc(N)cc1Cl C7H8ClN 0 Marvin 26.1 7 2026-09-18 +CPD-23280 InChI InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3 C7H8ClN 0 Marvin 26.1 7 2026-09-18 +CPD-23280 InChIKey RQKFYFNZSHWXAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23281 SMILE Nc1cccc(c1)C(F)(F)F C7H6F3N 0 Marvin 26.1 7 2026-09-18 +CPD-23281 InChI InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 C7H6F3N 0 Marvin 26.1 7 2026-09-18 +CPD-23281 InChIKey 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InChI=1S/C15H25N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23289 InChIKey RBSGALFMWNEUMX-SAINOKEESA-K Marvin 26.1 7 2026-09-18 +CPD-23290 SMILE C[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-23290 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4-,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-23290 InChIKey SHZGCJCMOBCMKK-CBPJZXOFSA-N Marvin 26.1 7 2026-09-18 +CPD-23296 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(CO)c2cc1O C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-23296 InChI InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-23296 InChIKey NKGGFTFDYGTUSL-ICSRJNTNSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-23313 InChIKey KRZBCHWVBQOTNZ-PSEXTPKNSA-M Marvin 26.1 7 2026-09-18 +CPD-23314 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@@H]([NH3+])C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C35H48N8O16 -4 Marvin 26.1 7 2026-09-18 +CPD-23314 InChI InChI=1S/C35H52N8O16/c1-12-10-43-25(26(12)50)33(57)41-31(55)20(48)8-17(36)29(53)38-22(13(2)44)34(58)42-11-16(46)7-18(42)30(54)40-24(28(52)27(51)14-3-5-15(45)6-4-14)32(56)39-23(35(43)59)19(47)9-21(37)49/h3-6,12-13,16-20,22-28,31,44-48,50-52,55H,7-11,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)/p-4/t12-,13+,16+,17-,18-,19+,20+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1 C35H48N8O16 -4 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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-23331 InChI InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-23331 InChIKey APRTUYUNMHTWBF-REEZCCHISA-N Marvin 26.1 7 2026-09-18 +CPD-23332 SMILE CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3O 2 Marvin 26.1 7 2026-09-18 +CPD-23332 InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 C18H28ClN3O 2 Marvin 26.1 7 2026-09-18 +CPD-23332 InChIKey XXSMGPRMXLTPCZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-23333 SMILE CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3 2 Marvin 26.1 7 2026-09-18 +CPD-23333 InChI 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InChIKey LCXSEVFWDVGICR-YRNVUSSQSA-Q Marvin 26.1 7 2026-09-18 +CPD-23336 SMILE [NH3+]CCCC=[NH2+] C4H12N2 2 Marvin 26.1 7 2026-09-18 +CPD-23336 InChI InChI=1S/C4H10N2/c5-3-1-2-4-6/h3,5H,1-2,4,6H2/p+2 C4H12N2 2 Marvin 26.1 7 2026-09-18 +CPD-23336 InChIKey KKGJQGHGLGXNII-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-23338 SMILE [NH3+]CCCCC[NH2+]CCCC[NH3+] C9H26N3 3 Marvin 26.1 7 2026-09-18 +CPD-23338 InChI InChI=1S/C9H23N3/c10-6-2-1-4-8-12-9-5-3-7-11/h12H,1-11H2/p+3 C9H26N3 3 Marvin 26.1 7 2026-09-18 +CPD-23338 InChIKey XHRDTOGCOTXOLX-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD-23339 SMILE C[SeH] CH4Se 0 Marvin 26.1 7 2026-09-18 +CPD-23339 InChI InChI=1S/CH4Se/c1-2/h2H,1H3 CH4Se 0 Marvin 26.1 7 2026-09-18 +CPD-23339 InChIKey APKHDKJWSHYLEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23340 SMILE CC(C)\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23340 InChI InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-7+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23340 InChIKey JGNCYWQFXLYWMO-RSERDAIDSA-I Marvin 26.1 7 2026-09-18 +CPD-23341 SMILE CC(C)\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23341 InChI InChI=1S/C29H48N7O17P3S/c1-17(2)7-5-6-8-20(38)57-12-11-31-19(37)9-10-32-27(41)24(40)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h5,7,15-18,22-24,28,39-40H,6,8-14H2,1-4H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b7-5+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23341 InChIKey MHWRZCDPNHYTGC-GAYVYFSJSA-I Marvin 26.1 7 2026-09-18 +CPD-23342 SMILE CC(C)CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23342 InChI InChI=1S/C30H52N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23342 InChIKey VLQMJDKLPNKZNA-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-23343 SMILE CC(C)CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23343 InChI InChI=1S/C31H54N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23343 InChIKey IZGKEGDLGPLGRX-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD-23344 SMILE CC(C)\C=C\CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23344 InChI InChI=1S/C32H54N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h8,10,18-21,25-27,31,42-43H,5-7,9,11-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-8+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23344 InChIKey OSLQCFMOHZAQEJ-LFGUNSOXSA-I Marvin 26.1 7 2026-09-18 +CPD-23345 SMILE CC(C)CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23345 InChI InChI=1S/C32H56N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,42-43H,5-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23345 InChIKey RCXPSWVRHIYDCZ-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 +CPD-23346 SMILE CC(C)=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23346 InChI InChI=1S/C30H50N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h8,16-17,19,23-25,29,40-41H,5-7,9-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23346 InChIKey OEEXPIXPSVXHBQ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-23347 SMILE Cc1c(C)c(O)c(C)c(C)c1O C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-23347 InChI InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-23347 InChIKey SUNVJLYYDZCIIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23348 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-23348 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-23348 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-18 +CPD-23354 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-23354 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-23354 InChIKey WJIQCDPCDVWDDE-WZNAKSSCSA-N Marvin 26.1 7 2026-09-18 +CPD-23355 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-23355 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-15,17,22H,3-10H2,1-2H3/t11-,13-,14-,15-,17?,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-23355 InChIKey YCZHNKMIZDECIP-LQSVDBQCSA-N Marvin 26.1 7 2026-09-18 +CPD-23356 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CCC2=O C19H25O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23356 InChI InChI=1S/C19H25O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-15H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,18-,19-/m0/s1 C19H25O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23356 InChIKey WEZXKCPGJDARRH-HYCFJWNYSA-N Marvin 26.1 7 2026-09-18 +CPD-23357 SMILE CC(=O)[C@@]1(C)[C@H](CC([O-])=O)CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 C19H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23357 InChI InChI=1S/C19H28O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-15H,4-10H2,1-3H3,(H,22,23)/p-1/t12-,13-,14-,15-,18-,19-/m0/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23357 InChIKey QBDTXWLRXBEJMR-VRBUCKFRSA-M Marvin 26.1 7 2026-09-18 +CPD-23360 SMILE C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-23360 InChI InChI=1S/C24H36O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h14-16,19-22H,4-13H2,1-3H3/t16-,19+,20-,21+,22+,23+,24-/m1/s1 C24H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-23360 InChIKey JETBVCIUWRCOJK-SVYVOUITSA-N Marvin 26.1 7 2026-09-18 +CPD-23362 SMILE C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-23362 InChI InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 C22H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-23362 InChIKey XVPJEGGIGJLDQK-HOFZUOGSSA-N Marvin 26.1 7 2026-09-18 +CPD-23365 SMILE CC(=O)[C@@]1(C)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 C40H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23365 InChI InChI=1S/C40H62N7O19P3S/c1-21(48)40(5)22(6-7-23-24-8-9-27(49)39(24,4)12-10-25(23)40)16-29(51)70-15-14-42-28(50)11-13-43-36(54)33(53)38(2,3)18-63-69(60,61)66-68(58,59)62-17-26-32(65-67(55,56)57)31(52)37(64-26)47-20-46-30-34(41)44-19-45-35(30)47/h19-20,22-26,31-33,37,52-53H,6-18H2,1-5H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-5/t22-,23-,24-,25-,26+,31+,32+,33-,37+,39-,40-/m0/s1 C40H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23365 InChIKey PCTMZJNILWRYCO-NJXRCVNLSA-I Marvin 26.1 7 2026-09-18 +CPD-23366 SMILE CC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]2CCC1=O C17H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-23366 InChI InChI=1S/C17H24O3/c1-10(18)17(3)13-8-9-16(2)12(5-7-14(16)19)11(13)4-6-15(17)20/h11-13H,4-9H2,1-3H3/t11-,12-,13-,16-,17+/m0/s1 C17H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-23366 InChIKey WIOVEHPISVHLSU-UCQBOQSVSA-N Marvin 26.1 7 2026-09-18 +CPD-23371 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23371 InChI InChI=1S/C22H32O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h10,12,15-19,24H,4-9,11H2,1-3H3,(H,25,26)/p-1/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23371 InChIKey LPPDMVSNHAZMRI-CAGQNJOQSA-M Marvin 26.1 7 2026-09-18 +CPD-23372 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-23372 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 +CPD-23372 InChIKey RSIHSRDYCUFFLA-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 +CPD-23373 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-23373 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-23373 InChIKey OKJCFMUGMSVJBG-ABEVXSGRSA-N Marvin 26.1 7 2026-09-18 +CPD-23374 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-23374 InChI InChI=1S/C19H30O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17?,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-23374 InChIKey MFLXKQKZFDLMMZ-KBLLDUHYSA-N Marvin 26.1 7 2026-09-18 +CPD-23375 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CC[C@@H]2O C19H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23375 InChI InChI=1S/C19H27O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-16,21H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,16-,18-,19-/m0/s1 C19H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23375 InChIKey GPTTUKBLLAYCOS-DOXLZLGISA-N Marvin 26.1 7 2026-09-18 +CPD-23376 SMILE CC(=O)[C@@]1(C)[C@H](CC([O-])=O)CC[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12 C19H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23376 InChI InChI=1S/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/p-1/t12-,13-,14-,15-,16-,18-,19-/m0/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23376 InChIKey UVMGMKYQPLCEGR-LUJOEAJASA-M Marvin 26.1 7 2026-09-18 +CPD-23377 SMILE CC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]2CC\C1=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23377 InChI InChI=1S/C40H60N7O19P3S/c1-21(48)40(5)22(6-7-23-24-8-9-27(49)39(24,4)12-10-25(23)40)16-29(51)70-15-14-42-28(50)11-13-43-36(54)33(53)38(2,3)18-63-69(60,61)66-68(58,59)62-17-26-32(65-67(55,56)57)31(52)37(64-26)47-20-46-30-34(41)44-19-45-35(30)47/h16,19-20,23-26,31-33,37,52-53H,6-15,17-18H2,1-5H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-5/b22-16+/t23-,24-,25-,26+,31+,32+,33-,37+,39-,40-/m0/s1 C40H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23377 InChIKey JEVUZBVWQPJEKV-WBOGHJMISA-I Marvin 26.1 7 2026-09-18 +CPD-23378 SMILE CC(=O)[C@@]1(C)C(CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H57N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23378 InChI InChI=1S/C40H62N7O20P3S/c1-20(48)40(5)23-10-12-39(4)22(8-9-26(39)49)21(23)6-7-24(40)29(51)37(55)71-15-14-42-27(50)11-13-43-35(54)32(53)38(2,3)17-64-70(61,62)67-69(59,60)63-16-25-31(66-68(56,57)58)30(52)36(65-25)47-19-46-28-33(41)44-18-45-34(28)47/h18-19,21-25,29-32,36,51-53H,6-17H2,1-5H3,(H,42,50)(H,43,54)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/p-5/t21-,22-,23-,24?,25+,29?,30+,31+,32-,36+,39-,40+/m0/s1 C40H57N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23378 InChIKey BPYFUNKRAYHQFK-OBAXRNQNSA-I Marvin 26.1 7 2026-09-18 +CPD-23380 SMILE COc1cc(ccc1Br)C(\Br)=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)OCC(C)C C28H30Br2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23380 InChI InChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17- C28H30Br2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23380 InChIKey BYOONNMUFDGRQH-FKBBIVLOSA-N Marvin 26.1 7 2026-09-18 +CPD-23381 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1 C46H70O 0 Marvin 26.1 7 2026-09-18 +CPD-23381 InChI InChI=1S/C46H70O/c1-37(2)18-10-19-38(3)20-11-21-39(4)22-12-23-40(5)24-13-25-41(6)26-14-27-42(7)28-15-29-43(8)30-16-31-44(9)34-35-45-32-17-33-46(47)36-45/h17-18,20,22,24,26,28,30,32-34,36,47H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b38-20+,39-22+,40-24+,41-26+,42-28+,43-30+,44-34+ C46H70O 0 Marvin 26.1 7 2026-09-18 +CPD-23381 InChIKey IYCNHKIQMXOZFW-SFNFPGODSA-N Marvin 26.1 7 2026-09-18 +CPD-23382 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)C C69H112N13O12 -3 Marvin 26.1 7 2026-09-18 +CPD-23382 InChI InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/p-3/t43?,44?,45?,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 C69H112N13O12 -3 Marvin 26.1 7 2026-09-18 +CPD-23382 InChIKey RPRXGEAIZUOLRT-DVFCVIECSA-K Marvin 26.1 7 2026-09-18 +CPD-23383 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C76H123N13O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23383 InChI InChI=1S/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)/p-2/t43?,44?,45?,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72+,73?,76+/m0/s1 C76H123N13O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23383 InChIKey NYCXYCGYQNIQSJ-RZJQMYDLSA-L Marvin 26.1 7 2026-09-18 +CPD-23384 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(C)=O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C73H117N13O18 -2 Marvin 26.1 7 2026-09-18 +CPD-23384 InChI InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)/p-2/t41?,42?,43?,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,73+/m0/s1 C73H117N13O18 -2 Marvin 26.1 7 2026-09-18 +CPD-23384 InChIKey LZXREDXOPNVYFH-GOMMDJMASA-L Marvin 26.1 7 2026-09-18 +CPD-23385 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C74H121N13O18 -2 Marvin 26.1 7 2026-09-18 +CPD-23385 InChI InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32-30-31-33-47(46)75-71(74)87/h30-33,38-45,48,52-59,70-71,75,101-104H,28-29,34-37H2,1-27H3,(H,76,92)(H,77,91)/p-2/t42?,43?,44?,45?,48-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,74+/m0/s1 C74H121N13O18 -2 Marvin 26.1 7 2026-09-18 +CPD-23385 InChIKey OXFJMJABEYYCPG-CLHGPZENSA-L Marvin 26.1 7 2026-09-18 +CPD-23386 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH+]1[*])C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C90H146N20O25S -1 Marvin 26.1 7 2026-09-18 +CPD-23387 SMILE CSCC[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H]([NH3+])CO)C(C)C)C([O-])=N[C@@H](CO)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C25H38N6O12S -6 Marvin 26.1 7 2026-09-18 +CPD-23387 InChI InChI=1S/C25H44N6O12S/c1-11(2)18(30-20(37)13(26)9-32)23(40)27-14(7-8-44-4)21(38)29-16(10-33)22(39)31-19(12(3)34)24(41)28-15(25(42)43)5-6-17(35)36/h11-16,18-19,32-34H,5-10,26H2,1-4H3,(H,27,40)(H,28,41)(H,29,38)(H,30,37)(H,31,39)(H,35,36)(H,42,43)/p-6/t12-,13+,14+,15+,16+,18+,19+/m1/s1 C25H38N6O12S -6 Marvin 26.1 7 2026-09-18 +CPD-23387 InChIKey ILNDIIHCJINFGN-XRJZGPCZSA-H Marvin 26.1 7 2026-09-18 +CPD-23388 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH+]1[*])C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C99H164N20O25S -1 Marvin 26.1 7 2026-09-18 +CPD-23389 SMILE [O-]C(=O)[C@@H]1CCC[NH+]1[*] C5H8NO2 0 Marvin 26.1 7 2026-09-18 +CPD-23390 SMILE O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C25H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-23390 InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-23390 InChIKey YDDUMTOHNYZQPO-RVXRWRFUSA-M Marvin 26.1 7 2026-09-18 +CPD-23391 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O14 -2 Marvin 26.1 7 2026-09-18 +CPD-23391 InChI InChI=1S/C69H115N13O14/c1-26-41(12)51-61(89)78(22)54(40(10)11)65(93)79(23)53(39(8)9)62(90)74(18)35-48(84)76(20)57(68(15,16)95)66(94)81(25)56(43(14)28-3)63(91)73(17)34-47(83)71-50(37(4)5)60(88)80(24)55(42(13)27-2)64(92)75(19)36-49(85)82-46(59(87)77(21)52(38(6)7)58(86)72-51)33-69(96)44-31-29-30-32-45(44)70-67(69)82/h29-32,37-43,46,50-57,67,70,95-96H,26-28,33-36H2,1-25H3,(H,71,83)(H,72,86)/p-2/t41?,42?,43?,46-,50-,51-,52-,53-,54-,55-,56-,57+,67?,69+/m0/s1 C69H113N13O14 -2 Marvin 26.1 7 2026-09-18 +CPD-23391 InChIKey IZJJAEGPQRDFCN-KTZFZSGQSA-L Marvin 26.1 7 2026-09-18 +CPD-23392 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O15 -2 Marvin 26.1 7 2026-09-18 +CPD-23392 InChI InChI=1S/C69H115N13O15/c1-26-41(12)51-61(89)77(22)54(40(10)11)65(93)78(23)53(39(8)9)62(90)73(18)35-48(84)75(20)57(68(15,16)95)66(94)80(25)56(43(14)28-3)63(91)72(17)34-47(83)70-50(37(4)5)60(88)79(24)55(42(13)27-2)64(92)74(19)36-49(85)81-46(59(87)76(21)52(38(6)7)58(86)71-51)33-69(96)44-31-29-30-32-45(44)82(97)67(69)81/h29-32,37-43,46,50-57,67,95-97H,26-28,33-36H2,1-25H3,(H,70,83)(H,71,86)/p-2/t41?,42?,43?,46-,50-,51-,52-,53-,54-,55-,56-,57+,67?,69+/m0/s1 C69H113N13O15 -2 Marvin 26.1 7 2026-09-18 +CPD-23392 InChIKey RQWKIZBDXZCZFW-KTZFZSGQSA-L Marvin 26.1 7 2026-09-18 +CPD-23393 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])C(O)N(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O16 -2 Marvin 26.1 7 2026-09-18 +CPD-23393 InChI InChI=1S/C69H115N13O16/c1-26-40(12)49-60(89)76(21)52(39(10)11)63(92)77(22)51(38(8)9)61(90)72(17)34-46(83)74(19)55(68(15,16)96)65(94)79(24)54(42(14)28-3)64(93)80(25)66(95)57(86)70-48(36(4)5)59(88)78(23)53(41(13)27-2)62(91)73(18)35-47(84)81-45(58(87)75(20)50(37(6)7)56(85)71-49)33-69(97)43-31-29-30-32-44(43)82(98)67(69)81/h29-32,36-42,45,48-55,66-67,95-98H,26-28,33-35H2,1-25H3,(H,70,86)(H,71,85)/p-2/t40?,41?,42?,45-,48-,49-,50-,51-,52-,53-,54-,55+,66?,67?,69+/m0/s1 C69H113N13O16 -2 Marvin 26.1 7 2026-09-18 +CPD-23393 InChIKey FFNWIMXGQKPQQF-PMHHROIQSA-L Marvin 26.1 7 2026-09-18 +CPD-23394 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(C)=O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C73H117N13O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23394 InChI InChI=1S/C73H119N13O19/c1-28-41(11)53-64(95)80(23)56(40(9)10)67(98)81(24)55(39(7)8)65(96)76(19)35-50(89)78(21)59(72(17,18)101)69(100)83(26)58(43(13)44(14)104-45(15)87)68(99)84(27)70(105-46(16)88)61(92)74-52(37(3)4)63(94)82(25)57(42(12)29-2)66(97)77(20)36-51(90)85-49(62(93)79(22)54(38(5)6)60(91)75-53)34-73(102)47-32-30-31-33-48(47)86(103)71(73)85/h30-33,37-44,49,52-59,70-71,101-103H,28-29,34-36H2,1-27H3,(H,74,92)(H,75,91)/p-2/t41?,42?,43?,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,73+/m0/s1 C73H117N13O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23394 InChIKey CHMDQEABSSULKV-GOMMDJMASA-L Marvin 26.1 7 2026-09-18 +CPD-23395 SMILE O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C25H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-23395 InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-18 +CPD-23395 InChIKey UFCLZKMFXSILNL-RVXRWRFUSA-M Marvin 26.1 7 2026-09-18 +CPD-23396 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C76H123N13O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23396 InChI InChI=1S/C76H125N13O20/c1-29-43(11)55-66(98)83(24)58(42(9)10)69(101)84(25)57(41(7)8)67(99)79(20)37-51(91)81(22)61(75(18,19)105)71(103)86(27)60(45(13)46(14)108-53(93)36-74(16,17)104)70(102)87(28)72(109-47(15)90)63(95)77-54(39(3)4)65(97)85(26)59(44(12)30-2)68(100)80(21)38-52(92)88-50(64(96)82(23)56(40(5)6)62(94)78-55)35-76(106)48-33-31-32-34-49(48)89(107)73(76)88/h31-34,39-46,50,54-61,72-73,104-107H,29-30,35-38H2,1-28H3,(H,77,95)(H,78,94)/p-2/t43?,44?,45?,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72+,73?,76+/m0/s1 C76H123N13O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23396 InChIKey FSRBKEPDLRLHRX-RZJQMYDLSA-L Marvin 26.1 7 2026-09-18 +CPD-23398 SMILE C1C2CC3CC1CC(C2)C3 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-23398 InChI InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 C10H16 0 Marvin 26.1 7 2026-09-18 +CPD-23398 InChIKey ORILYTVJVMAKLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23399 SMILE Oc1nc([O-])c2nc3ccccc3nc2n1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23399 InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/p-1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23399 InChIKey HAUGRYOERYOXHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-234 SMILE Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-] C8H5NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-234 InChI InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-234 InChIKey LVJJEIJOKPHQOU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-23400 SMILE Oc1nc([O-])c2nc3ccccc3nc2n1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23400 InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/p-1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23400 InChIKey HAUGRYOERYOXHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23403 SMILE [NH3+]CCCS C3H10NS 1 Marvin 26.1 7 2026-09-18 +CPD-23403 InChI InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1 C3H10NS 1 Marvin 26.1 7 2026-09-18 +CPD-23403 InChIKey IYGAMTQMILRCCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-23404 SMILE Oc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1 C16H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-23404 InChI InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C16H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-23404 InChIKey QGUMNWHANDITDB-FPYGCLRLSA-M Marvin 26.1 7 2026-09-18 +CPD-23405 SMILE COc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1O C17H14NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-23405 InChI InChI=1S/C17H15NO6/c1-24-15-6-2-10(8-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/p-1/b7-3+ C17H14NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-23405 InChIKey WCPUQYOMFPRURI-XVNBXDOJSA-M Marvin 26.1 7 2026-09-18 +CPD-23406 SMILE Oc1ccc(\[NH+]=C(/[O-])\C=C\c2ccc(O)c(O)c2)c(c1)C([O-])=O C16H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-23406 InChI InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/p-1/b6-2+ C16H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-23406 InChIKey IDUUXROOZBOOPH-QHHAFSJGSA-M Marvin 26.1 7 2026-09-18 +CPD-23407 SMILE Nc1ccc(O)cc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-23407 InChI InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-23407 InChIKey HYNQTSZBTIOFKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23408 SMILE CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H60O7 0 Marvin 26.1 7 2026-09-18 +CPD-23408 InChI InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 C36H60O7 0 Marvin 26.1 7 2026-09-18 +CPD-23408 InChIKey PHLXREOMFNVWOH-YAGNRYSRSA-N Marvin 26.1 7 2026-09-18 +CPD-23409 SMILE CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H60O8 0 Marvin 26.1 7 2026-09-18 +CPD-23409 InChI InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 C36H60O8 0 Marvin 26.1 7 2026-09-18 +CPD-23409 InChIKey OZTXYFOXQFKYRP-RISAHGKBSA-N Marvin 26.1 7 2026-09-18 +CPD-23410 SMILE [NH3+][C@H](C([O-])=O)c1cc([O-])no1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23410 InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23410 InChIKey IRJCBFDCFXCWGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-23412 SMILE [NH3+][C@@H]([C@@H]1CC([O-])=NO1)C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23412 InChI InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23412 InChIKey NTHMUJMQOXQYBR-OKKQSCSOSA-M Marvin 26.1 7 2026-09-18 +CPD-23413 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=NO)C([O-])=O C5H9N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23413 InChI InChI=1S/C5H10N2O5/c6-4(5(10)11)2(8)1-3(9)7-12/h2,4,8,12H,1,6H2,(H,7,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H9N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23413 InChIKey IXLAGKVPAHEBIV-FONMRSAGSA-M Marvin 26.1 7 2026-09-18 +CPD-23414 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=N)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23414 InChI InChI=1S/C5H10N2O4/c6-3(9)1-2(8)4(7)5(10)11/h2,4,8H,1,7H2,(H2,6,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23414 InChIKey JNFVXFXEIGUSBZ-FONMRSAGSA-M Marvin 26.1 7 2026-09-18 +CPD-23415 SMILE CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-23415 InChI InChI=1S/C20H32/c1-14(2)8-6-9-15(3)10-7-11-19(4)16-12-17-18(13-16)20(17,19)5/h8,10,16-18H,6-7,9,11-13H2,1-5H3/b15-10- C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-23415 InChIKey RWQXKZBEXSHTGG-GDNBJRDFSA-N Marvin 26.1 7 2026-09-18 +CPD-23416 SMILE CC(C)=CCCC1(C)OC1CCC1(C)C2CC3C(C2)C13C C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-23416 InChI InChI=1S/C20H32O/c1-13(2)7-6-9-19(4)17(21-19)8-10-18(3)14-11-15-16(12-14)20(15,18)5/h7,14-17H,6,8-12H2,1-5H3 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-23416 InChIKey OQMFRPMPPVEEMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23417 SMILE CC(C)=CCCC(C)(O)C(=O)CCC1(C)C2CC3C(C2)C13C C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-23417 InChI InChI=1S/C20H32O2/c1-13(2)7-6-9-19(4,22)17(21)8-10-18(3)14-11-15-16(12-14)20(15,18)5/h7,14-16,22H,6,8-12H2,1-5H3 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-23417 InChIKey QSUSRIKETCUEAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23418 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C50H74N8O17 -6 Marvin 26.1 7 2026-09-18 +CPD-23418 InChI InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/p-6/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1 C50H74N8O17 -6 Marvin 26.1 7 2026-09-18 +CPD-23418 InChIKey DQXPFAADCTZLNL-FXDJFZINSA-H Marvin 26.1 7 2026-09-18 +CPD-23420 SMILE COc1ccc(\C=C\C([O-])=O)cc1O C10H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23420 InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23420 InChIKey QURCVMIEKCOAJU-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +CPD-23421 SMILE CC(C)[C@@H]1OC2=C(C[C@H](\[NH+]=C(\[O-])/C(=C\Cl)/N=C([O-])\[C@H]1N=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C(Cl)Cl)N=C([O-])C(O)[O-])[C@H](O)CCC[NH3+])C([O-])=O)C(=O)C(O)C2 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 +CPD-23421 InChI InChI=1S/C31H44Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/q-1/p-4/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-,31?/m0/s1 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 +CPD-23421 InChIKey DXSSRYMIERAMNG-IBJYTWEPSA-J Marvin 26.1 7 2026-09-18 +CPD-23422 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-23422 InChI InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C35H33N4O6 -3 Marvin 26.1 7 2026-09-18 +CPD-23422 InChIKey KECOXFKVIHSIBO-UJJXFSCMSA-K Marvin 26.1 7 2026-09-18 +CPD-23424 SMILE C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-18 +CPD-23424 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11-/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +CPD-23424 InChIKey FMCGSUUBYTWNDP-ONGXEEELSA-O Marvin 26.1 7 2026-09-18 +CPD-23425 SMILE C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-18 +CPD-23425 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11+/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 +CPD-23425 InChIKey FMCGSUUBYTWNDP-GXSJLCMTSA-O Marvin 26.1 7 2026-09-18 +CPD-23427 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-23427 InChI InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t2-,3+,4+/m0/s1 C5H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-23427 InChIKey VQUZNVATTCZTQO-PZGQECOJSA-M Marvin 26.1 7 2026-09-18 +CPD-23428 SMILE OC([C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C8H12O12P -3 Marvin 26.1 7 2026-09-18 +CPD-23428 InChI InChI=1S/C8H15O12P/c9-2-3(10)6(12)8(15,1-19-21(16,17)18)20-5(2)4(11)7(13)14/h2-6,9-12,15H,1H2,(H,13,14)(H2,16,17,18)/p-3/t2-,3+,4?,5+,6-,8+/m0/s1 C8H12O12P -3 Marvin 26.1 7 2026-09-18 +CPD-23428 InChIKey KLAGXNBGVIGCJT-FQUPZXJWSA-K Marvin 26.1 7 2026-09-18 +CPD-23429 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-23429 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-23429 InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-18 +CPD-2343 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +CPD-2343 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +CPD-2343 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-18 +CPD-23430 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-23430 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34-;/m1./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-23430 InChIKey NRYJNPDILSVLOL-UHRRHBDKSA-L Marvin 26.1 7 2026-09-18 +CPD-23431 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C8H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-23431 InChI InChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h3-7,9,11-15H,1H2,(H,16,17)/p-1/t3-,4+,5+,6-,7-/m1/s1 C8H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-23431 InChIKey AKBZKMKPMRTZOC-VOQCIKJUSA-M Marvin 26.1 7 2026-09-18 +CPD-23432 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C123H191N12O45P2 -6 Marvin 26.1 7 2026-09-18 +CPD-23433 SMILE CSCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H150N7O27P2S -4 Marvin 26.1 7 2026-09-18 +CPD-23435 SMILE OC[C@@]1(O)O[C@@H](C(O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C8H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-23435 InChI InChI=1S/C8H14O9/c9-1-8(16)6(13)3(11)2(10)5(17-8)4(12)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/p-1/t2-,3+,4?,5+,6-,8+/m0/s1 C8H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-23435 InChIKey USABRTHSPMLVPR-FQUPZXJWSA-M Marvin 26.1 7 2026-09-18 +CPD-23437 SMILE CCCCCCCCCO C9H20O 0 Marvin 26.1 7 2026-09-18 +CPD-23437 InChI InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 C9H20O 0 Marvin 26.1 7 2026-09-18 +CPD-23437 InChIKey ZWRUINPWMLAQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23438 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c12 C16H9O8 -1 Marvin 26.1 7 2026-09-18 +CPD-23438 InChI InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)/p-1 C16H9O8 -1 Marvin 26.1 7 2026-09-18 +CPD-23438 InChIKey CXORMDKZEUMQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23439 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-18 +CPD-23439 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21+/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-18 +CPD-23439 InChIKey DGQLVPJVXFOQEV-JNVSTXMASA-M Marvin 26.1 7 2026-09-18 +CPD-23440 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12 C16H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-23440 InChI InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1 C16H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-23440 InChIKey DDTNCHWMNZLWKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23441 SMILE Cc1c(C([O-])=O)c(O)cc2Cc3cc(O)cc(O)c3C(=O)c12 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-23441 InChI InChI=1S/C16H12O6/c1-6-12-8(4-10(18)13(6)16(21)22)2-7-3-9(17)5-11(19)14(7)15(12)20/h3-5,17-19H,2H2,1H3,(H,21,22)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-23441 InChIKey KWDGPBSPZCUSEA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23442 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-18 +CPD-23442 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-18 +CPD-23442 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-18 +CPD-23445 SMILE O.O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H24MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-23445 InChI InChI=1S/C19H25N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H24MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-23445 InChIKey RARKXYQUNJSUDQ-MQPNXHJTSA-L Marvin 26.1 7 2026-09-18 +CPD-23447 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=S)(O[*])S2)C(=O)N1 C19H22MoN8O15P2S3 -2 Marvin 26.1 7 2026-09-18 +CPD-23449 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=S)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O26P4S5 -4 Marvin 26.1 7 2026-09-18 +CPD-23450 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo]([O-])(=O)(S[Cu]SC[C@H](N[*])C([*])=O)S2)C(=O)N1 C22H26CuMoN9O16P2S4 -3 Marvin 26.1 7 2026-09-18 +CPD-23451 SMILE [Cu++].[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-18 +CPD-23451 InChI InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+2/p-12/t1-,2-,3-,4+,5-,6-; C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-18 +CPD-23451 InChIKey ARWMRCBCVDYYON-ZLVNENNRSA-B Marvin 26.1 7 2026-09-18 +CPD-23454 SMILE CC(=O)C(O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-23454 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-23454 InChIKey ZBFFNPODXBJBPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23455 SMILE C[C@@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-23455 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-23455 InChIKey DLNKOYKMWOXYQA-VXNVDRBHSA-O Marvin 26.1 7 2026-09-18 +CPD-23459 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2C(=O)C3=CC=CC(=O)C3(O)C(=O)c12 C18H10O7 0 Marvin 26.1 7 2026-09-18 +CPD-23459 InChI InChI=1S/C18H10O7/c19-11-3-1-2-9-14(20)8-6-10-12(7-4-5-24-17(7)25-10)15(21)13(8)16(22)18(9,11)23/h1-7,17,21,23H/t7-,17+,18?/m0/s1 C18H10O7 0 Marvin 26.1 7 2026-09-18 +CPD-23459 InChIKey CWIKBEMWXAIHAT-WCIFWMEBSA-N Marvin 26.1 7 2026-09-18 +CPD-23460 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2OC(=O)C3=CC=CC(=O)C3(O)C(=O)c12 C18H10O8 0 Marvin 26.1 7 2026-09-18 +CPD-23460 InChI InChI=1S/C18H10O8/c19-11-3-1-2-8-16(22)25-10-6-9-12(7-4-5-24-17(7)26-9)14(20)13(10)15(21)18(8,11)23/h1-7,17,20,23H/t7-,17+,18?/m0/s1 C18H10O8 0 Marvin 26.1 7 2026-09-18 +CPD-23460 InChIKey NRALJFMGXRILBE-WCIFWMEBSA-N Marvin 26.1 7 2026-09-18 +CPD-23461 SMILE Cc1cc(O)c2c(O)c3C(=O)C[C@H](O)Cc3c(O)c2c1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-23461 InChI InChI=1S/C15H14O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-3,7,16-17,19-20H,4-5H2,1H3/t7-/m1/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-23461 InChIKey KKXGLTXTYPCGPF-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +CPD-23462 SMILE O[C@H]1CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2C1 C18H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-23462 InChI InChI=1S/C18H14O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,5-7,18-19,21-23H,3-4H2/t6-,7+,18-/m1/s1 C18H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-23462 InChIKey QATMRPSCQAYYCA-OIROLDLGSA-N Marvin 26.1 7 2026-09-18 +CPD-23463 SMILE OC1=CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2[CH-]1 C18H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-23463 InChI InChI=1S/C18H11O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-19,21-23H/q-1/t7-,18+/m0/s1 C18H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-23463 InChIKey AYCXQZRUDLGHEU-ULCDLSAGSA-N Marvin 26.1 7 2026-09-18 +CPD-23464 SMILE Oc1cccc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12 C18H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-23464 InChI InChI=1S/C18H10O6/c19-10-3-1-2-7-12(10)16(21)14-9(15(7)20)6-11-13(17(14)22)8-4-5-23-18(8)24-11/h1-6,8,18-19,22H/t8-,18+/m0/s1 C18H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-23464 InChIKey QLPXJOSOFOPAMO-DCXZOGHSSA-N Marvin 26.1 7 2026-09-18 +CPD-23465 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2C(=O)C34OC3(C([O-])=CC=C4)C(=O)c12 C18H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-23465 InChI InChI=1S/C18H10O7/c19-10-2-1-4-17-14(21)8-6-9-11(7-3-5-23-16(7)24-9)13(20)12(8)15(22)18(10,17)25-17/h1-7,16,19-20H/p-1/t7-,16+,17?,18?/m0/s1 C18H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-23465 InChIKey XKJFXJMPURQWDP-VSHIDSMCSA-M Marvin 26.1 7 2026-09-18 +CPD-23467 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-23467 InChI InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-23467 InChIKey WETVNPRPZIYMAC-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 +CPD-23468 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23468 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-23468 InChIKey ZNHVWPKMFKADKW-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 +CPD-23469 SMILE Cc1cc(O)c2c(O)c3C(=O)C=C(O)[CH-]c3c(O)c2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23469 InChI InChI=1S/C15H11O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-17,19-20H,1H3/q-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 +CPD-23469 InChIKey JKIVUQWAHHSPAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23470 SMILE Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C([O-])=O C15H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-23470 InChI InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)/p-1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-23470 InChIKey UMNWQJSVQOCNEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23471 SMILE Cc1cc(O)c2C(=O)c3c(O)cccc3Oc2c1O C14H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-23471 InChI InChI=1S/C14H10O5/c1-6-5-8(16)11-13(18)10-7(15)3-2-4-9(10)19-14(11)12(6)17/h2-5,15-17H,1H3 C14H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-23471 InChIKey GFYRPPGRPOFGOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23472 SMILE CC(C)=CCc1ccc(O)c2C(=O)c3c(Oc12)cc(C)c1OC[C@@H]([C@@H](O)c31)C(C)=C C25H26O5 0 Marvin 26.1 7 2026-09-18 +CPD-23472 InChI 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InChI=1S/C28H41N8O19P3S/c1-28(2,22(41)25(42)32-6-5-16(38)31-7-8-59-27(43)13-3-4-14(37)17(29)19(13)39)10-52-58(49,50)55-57(47,48)51-9-15-21(54-56(44,45)46)20(40)26(53-15)36-12-35-18-23(30)33-11-34-24(18)36/h3-4,11-12,15,20-22,26,37,39-41H,5-10,29H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t15-,20-,21-,22+,26-/m1/s1 C28H36N8O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-23565 InChIKey CYDDQQUKRMHSPD-BIEWRJSYSA-I Marvin 26.1 7 2026-09-18 +CPD-23566 SMILE OCc1ccccn1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-23566 InChI InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-23566 InChIKey SHNUBALDGXWUJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23568 SMILE CCC(O)C(O)CC C6H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-23568 InChI InChI=1S/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3 C6H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-23568 InChIKey POFSNPPXJUQANW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23569 SMILE Nc1c(O)ccc(C([S-])=O)c1O C7H6NO3S -1 Marvin 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InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/p-1/t14-,17-,23-,24+/m0/s1 C24H26NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-23571 InChIKey DWUHGPPFFABTIY-RLWZQHMASA-M Marvin 26.1 7 2026-09-18 +CPD-23572 SMILE C[C@]1(CCC([O-])=[NH+]c2c(O)ccc(C([S-])=O)c2O)[C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O C24H26NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-23572 InChI InChI=1S/C24H27NO5S/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/p-1/t14-,17-,23-,24+/m0/s1 C24H26NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-23572 InChIKey NUFGXSJHUPZANV-RLWZQHMASA-M Marvin 26.1 7 2026-09-18 +CPD-23574 SMILE 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CC12C[C@]34C[C@H]1C(C[C@H]3[C@]1(C)CCCC(C)([C@H]1C[C@H]4O)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)[nH+]cnc13)O2 C30H42N5O10P 0 Marvin 26.1 7 2026-09-18 +CPD-23579 InChI InChI=1S/C30H42N5O10P/c1-27-5-4-6-28(2,17(27)8-19(36)30-9-14-15(7-18(27)30)44-29(14,3)11-30)26(39)45-46(40,41)42-10-16-21(37)22(38)25(43-16)35-13-34-20-23(31)32-12-33-24(20)35/h12-19,21-22,25,36-38H,4-11H2,1-3H3,(H,40,41)(H2,31,32,33)/t14-,15?,16+,17-,18-,19+,21+,22+,25+,27+,28?,29?,30+/m0/s1 C30H42N5O10P 0 Marvin 26.1 7 2026-09-18 +CPD-23579 InChIKey LEAIBHUPGPGWFU-SBEVIFCFSA-N Marvin 26.1 7 2026-09-18 +CPD-23580 SMILE CC12C[C@]34C[C@H]1C(C[C@H]3[C@]1(C)CCC[C@](C)([C@H]1C[C@H]4O)C([O-])=O)O2 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23580 InChI InChI=1S/C20H30O4/c1-17-5-4-6-18(2,16(22)23)13(17)8-15(21)20-9-11-12(7-14(17)20)24-19(11,3)10-20/h11-15,21H,4-10H2,1-3H3,(H,22,23)/p-1/t11-,12?,13-,14-,15+,17+,18+,19?,20+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-23580 InChIKey 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2026-09-18 +CPD-23583 InChI InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-23583 InChIKey XZESVXVYTBMYCR-WVMNWVHYSA-N Marvin 26.1 7 2026-09-18 +CPD-23584 SMILE C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-23584 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15-,16+,18-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-23584 InChIKey FZSRMADKTOBCNT-HFJXXIIPSA-N Marvin 26.1 7 2026-09-18 +CPD-23585 SMILE CC(C)(O)C(=O)c1ccccc1 C10H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-23585 InChI InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3 C10H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-23585 InChIKey XMLYCEVDHLAQEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23586 SMILE CC(C)(O)C(O)c1ccccc1 C10H14O2 0 Marvin 26.1 7 2026-09-18 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CCC(O)C(O)c1ccccc1 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-23590 InChI InChI=1S/C10H14O2/c1-2-9(11)10(12)8-6-4-3-5-7-8/h3-7,9-12H,2H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-23590 InChIKey WFSOUGZEVPHHSM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23591 SMILE COc1ccc(cc1)C(=O)C(C)O C10H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-23591 InChI InChI=1S/C10H12O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,11H,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-23591 InChIKey GTROJNGJJKJMDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23592 SMILE COc1ccc(cc1)C(O)C(C)O C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-23592 InChI InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-23592 InChIKey MRDZSBVJWOXBRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23593 SMILE OCC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-23593 InChI InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-23593 InChIKey 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CC(C)CC(=O)OP([O-])([O-])=O C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-23647 InChI InChI=1S/C5H11O5P/c1-4(2)3-5(6)10-11(7,8)9/h4H,3H2,1-2H3,(H2,7,8,9)/p-2 C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-23647 InChIKey MDJJHWGUEOCBJV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-23648 SMILE CCC(C)C(=O)OP([O-])([O-])=O C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-23648 InChI InChI=1S/C5H11O5P/c1-3-4(2)5(6)10-11(7,8)9/h4H,3H2,1-2H3,(H2,7,8,9)/p-2 C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-23648 InChIKey YCWHZKPZJKLPKI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-23649 SMILE CCCCC(=O)OP([O-])([O-])=O C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-23649 InChI InChI=1S/C5H11O5P/c1-2-3-4-5(6)10-11(7,8)9/h2-4H2,1H3,(H2,7,8,9)/p-2 C5H9O5P -2 Marvin 26.1 7 2026-09-18 +CPD-23649 InChIKey BYQBDPSWAPQLPI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-23650 SMILE C[NH2+]CCC(Oc1ccccc1OC)c1ccccc1 C17H22NO2 1 Marvin 26.1 7 2026-09-18 +CPD-23650 InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/p+1 C17H22NO2 1 Marvin 26.1 7 2026-09-18 +CPD-23650 InChIKey ITJNARMNRKSWTA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-23652 SMILE c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1 C19H15N4 1 Marvin 26.1 7 2026-09-18 +CPD-23652 InChI InChI=1S/C19H15N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H/q+1 C19H15N4 1 Marvin 26.1 7 2026-09-18 +CPD-23652 InChIKey LNOBZXNCABUBKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23654 SMILE OC\C=C1/C=Nc2ccccc12 C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-23654 InChI InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-5,7,12H,6H2/b8-5+ C10H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-23654 InChIKey XSDNTTSFHJVEQL-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 +CPD-23655 SMILE [O-]C(=O)\C=C1/C=Nc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-23655 InChI InChI=1S/C10H7NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-6H,(H,12,13)/p-1/b7-5+ C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-23655 InChIKey ZNWKELRZJMEGNL-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 +CPD-23656 SMILE O=C\C=C1/C=Nc2ccccc12 C10H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-23656 InChI InChI=1S/C10H7NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-7H/b8-5+ C10H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-23656 InChIKey WSHRSMNGWCWSPM-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 +CPD-23660 SMILE [NH3+][C@@H](\C=C1/C=Nc2ccccc12)C([O-])=O C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23660 InChI InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,9H,12H2,(H,14,15)/b7-5+/t9-/m0/s1 C11H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23660 InChIKey CERXCCQRYJKSFH-IWGCBNPKSA-N Marvin 26.1 7 2026-09-18 +CPD-23661 SMILE [NH3+][C@@H]([C@H](O)c1c[nH]c2ccccc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23661 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10+/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-23661 InChIKey ITFHGBKXKUVKBW-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 +CPD-23662 SMILE C[C@H](Cc1ccccc1)[NH+](C)CC#C C13H18N 1 Marvin 26.1 7 2026-09-18 +CPD-23662 InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 C13H18N 1 Marvin 26.1 7 2026-09-18 +CPD-23662 InChIKey MEZLKOACVSPNER-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 +CPD-23665 SMILE CCCCCCCCC\C=C\CCCC[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +CPD-23665 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/b11-10+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +CPD-23665 InChIKey QFTGJVWBKDHFND-WFJXPABVSA-O Marvin 26.1 7 2026-09-18 +CPD-23667 SMILE C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C12H15NO7 0 Marvin 26.1 7 2026-09-18 +CPD-23667 InChI InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-18 +CPD-23667 InChIKey YILIDCGSXCGACV-SQKFTNEHSA-N Marvin 26.1 7 2026-09-18 +CPD-23668 SMILE C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-23668 InChI InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+,10-,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-23668 InChIKey OVVGHDNPYGTYIT-BPWKZVFASA-N Marvin 26.1 7 2026-09-18 +CPD-23669 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-18 +CPD-23669 InChI InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16?,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 +CPD-23669 InChIKey SNFSYLYCDAVZGP-OLAZETNGSA-N Marvin 26.1 7 2026-09-18 +CPD-23670 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H9O13P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23670 InChI InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/p-5/t3-,4-,6-/m1/s1 C6H9O13P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23670 InChIKey ITHCSGCUQDMYAI-ZMIZWQJLSA-I Marvin 26.1 7 2026-09-18 +CPD-23671 SMILE Cc1cc(O)c2[C@@H]3OC[C@@]45CCCC(C)(C)[C@@H]4CC[C@](C)(Oc2c1)[C@H]35 C22H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-23671 InChI InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1 C22H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-23671 InChIKey UGGAILYEBCSZIV-ITJSPEIASA-N Marvin 26.1 7 2026-09-18 +CPD-23672 SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-23672 InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-23672 InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23673 SMILE O.O.S.[Mo+3].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H25MoN8O15P2S3 0 Marvin 26.1 7 2026-09-18 +CPD-23673 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O.H2S/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+3;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H25MoN8O15P2S3 0 Marvin 26.1 7 2026-09-18 +CPD-23673 InChIKey GHBMLUWXDXFACQ-MQPNXHJTSA-L Marvin 26.1 7 2026-09-18 +CPD-23688 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C8H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-23688 InChI InChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h3-7,9,11-15H,1H2,(H,16,17)/p-1/t3-,4+,5+,6-,7-/m1/s1 C8H13O9 -1 Marvin 26.1 7 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C79H130O26P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23733 InChI InChI=1S/C79H132O26P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-96-106(92,93)105-107(94,95)104-77-72(91)73(67(86)63(48-82)98-77)101-78-75(70(89)66(85)61(46-80)99-78)103-79-74(69(88)65(84)62(47-81)100-79)102-76-71(90)68(87)64(83)60(13)97-76/h24,26,28,30,32,34,36,38,40,42,44,60-91H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,92,93)(H,94,95)/p-2/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t60-,61+,62+,63+,64-,65+,66+,67-,68+,69-,70-,71+,72+,73-,74-,75-,76-,77+,78+,79+/m0/s1 C79H130O26P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23733 InChIKey ACQGDWIIHAHMOT-LMARRCNHSA-L Marvin 26.1 7 2026-09-18 +CPD-23734 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3O)[C@@H]2OC(C)=O)[C@H](O)C[C@H]1O C87H142O30P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23734 InChI 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C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23736 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23736 InChIKey PTVYOHQZLXNCIG-JQQKLVDBSA-L Marvin 26.1 7 2026-09-18 +CPD-23737 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23737 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23737 InChIKey PWFHKWYTYWTQSK-WLNJILEOSA-L Marvin 26.1 7 2026-09-18 +CPD-23738 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23738 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78+,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23738 InChIKey PTVYOHQZLXNCIG-MBELGLHDSA-L Marvin 26.1 7 2026-09-18 +CPD-23739 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23739 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23739 InChIKey PTVYOHQZLXNCIG-HDDLBIOLSA-L Marvin 26.1 7 2026-09-18 +CPD-23740 SMILE [Fe+9].C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O.C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C32H36FeN8O10 9 Marvin 26.1 7 2026-09-18 +CPD-23740 InChI InChI=1S/2C16H18N4O5.Fe/c2*1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10;/h2*2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23);/q;;+9/t2*9-,13-;/m00./s1 C32H36FeN8O10 9 Marvin 26.1 7 2026-09-18 +CPD-23740 InChIKey PCGXDIZQAXJXJC-BZHGYODJSA-N Marvin 26.1 7 2026-09-18 +CPD-23744 SMILE CC(=C)OP([O-])([O-])=O C3H5O4P -2 Marvin 26.1 7 2026-09-18 +CPD-23744 InChI InChI=1S/C3H7O4P/c1-3(2)7-8(4,5)6/h1H2,2H3,(H2,4,5,6)/p-2 C3H5O4P -2 Marvin 26.1 7 2026-09-18 +CPD-23744 InChIKey YCGHMIAXHZJKML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-23745 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH2+]3)c45 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-23745 InChI InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +CPD-23745 InChIKey ONBWJWYUHXVEJS-ZTYRTETDSA-O Marvin 26.1 7 2026-09-18 +CPD-23746 SMILE CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C19H24NO3 1 Marvin 26.1 7 2026-09-18 +CPD-23746 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 +CPD-23746 InChIKey OGDVEMNWJVYAJL-LEPYJNQMSA-O Marvin 26.1 7 2026-09-18 +CPD-23747 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-23747 InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 +CPD-23747 InChIKey IJVCSMSMFSCRME-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 +CPD-23748 SMILE C[C@@H](O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-23748 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-23748 InChIKey PUPZLCDOIYMWBV-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-23749 SMILE C[C@H](O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-23749 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-23749 InChIKey PUPZLCDOIYMWBV-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-23750 SMILE C[C@@H](O)CC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-23750 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-23750 InChIKey HSJKGGMUJITCBW-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-23751 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](OC(C)=O)[C@H](O)[C@H]1O C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23751 InChI InChI=1S/C81H134O27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-98-109(94,95)108-110(96,97)107-78-73(93)74(69(89)65(49-84)101-78)104-80-76(71(91)67(87)63(47-82)102-80)106-81-77(72(92)68(88)64(48-83)103-81)105-79-75(100-62(14)85)70(90)66(86)61(13)99-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-84,86-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,94,95)(H,96,97)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66-,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78+,79-,80+,81+/m0/s1 C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23751 InChIKey VMZHJYXTZIBKAT-PHNFHCGCSA-L Marvin 26.1 7 2026-09-18 +CPD-23756 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23756 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23756 InChIKey WZXSCLOEBAZOTJ-PYZKDFQYSA-K Marvin 26.1 7 2026-09-18 +CPD-23757 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23757 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23757 InChIKey MCHXEAJGYJVKIO-GESQZHOGSA-K Marvin 26.1 7 2026-09-18 +CPD-23760 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23760 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(70(91)65(49-86)101-78)105-80-77(73(94)69(90)63(47-84)103-80)107-81-76(72(93)68(89)64(48-85)104-81)106-79-74(95)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23760 InChIKey GZRRFGKRKAJNNZ-VEAGPLJDSA-K Marvin 26.1 7 2026-09-18 +CPD-23761 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23761 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)79(73(99)67(50-93)110-83)115-85-81(76(102)71(97)64(47-90)112-85)117-87-82(77(103)72(98)66(49-92)114-87)118-86-80(75(101)70(96)65(48-91)113-86)116-84-78(104)74(100)69(95)63(46-89)111-84/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85+,86-,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23761 InChIKey MJXXAWUPVMDCNE-JRHTXZEISA-K Marvin 26.1 7 2026-09-18 +CPD-23762 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23762 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-24(18(44)12(6-38)51-28(13)50)56-30-26(21(47)16(42)9(3-35)53-30)58-32-27(22(48)17(43)11(5-37)55-32)59-31-25(20(46)15(41)10(4-36)54-31)57-29-23(49)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23762 InChIKey OXSDQTBOGRNADM-KJXWASHZSA-M Marvin 26.1 7 2026-09-18 +CPD-23763 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C38H64NO31 -1 Marvin 26.1 7 2026-09-18 +CPD-23763 InChI InChI=1S/C38H65NO31/c1-8(46)39-15-28(20(51)13(6-44)60-33(15)59)66-38-32(29(21(52)14(7-45)65-38)67-34-26(57)22(53)16(47)9(2-40)61-34)70-37-31(25(56)19(50)12(5-43)64-37)69-36-30(24(55)18(49)11(4-42)63-36)68-35-27(58)23(54)17(48)10(3-41)62-35/h9-38,40-45,47-59H,2-7H2,1H3,(H,39,46)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37-,38+/m1/s1 C38H64NO31 -1 Marvin 26.1 7 2026-09-18 +CPD-23763 InChIKey AYYVJOBEWNMOAJ-BFPWXPKFSA-M Marvin 26.1 7 2026-09-18 +CPD-23764 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23764 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61+,62+,63-,64+,65+,66+,67+,68+,69-/m0/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23764 InChIKey ORYXFVQODWYDMG-DNXRFMHBSA-K Marvin 26.1 7 2026-09-18 +CPD-23765 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23765 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)72(66(81)63(48-78)92-73)95-74-70(85)68(83)71(60(13)91-74)94-75-69(84)67(82)65(80)62(47-77)93-75/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66+,67-,68-,69+,70+,71-,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23765 InChIKey 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InChI=1S/C81H135NO26P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-99-109(95,96)108-110(97,98)107-78-66(82-62(14)86)77(68(88)64(48-84)101-78)106-79-73(93)70(90)75(61(13)100-79)104-81-74(94)71(91)76(65(49-85)103-81)105-80-72(92)69(89)67(87)63(47-83)102-80/h25,27,29,31,33,35,37,39,41,43,45,61,63-81,83-85,87-94H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,82,86)(H,95,96)(H,97,98)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69-,70-,71+,72-,73+,74+,75-,76-,77+,78+,79-,80-,81+/m0/s1 C81H132NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23766 InChIKey JNXNVUSKHNGLJU-GBLQJUIJSA-K Marvin 26.1 7 2026-09-18 +CPD-23767 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O C26H44NO20 -1 Marvin 26.1 7 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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C81H132NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23769 InChI InChI=1S/C81H135NO26P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-99-109(95,96)108-110(97,98)107-78-66(82-62(14)86)75(69(89)64(48-84)101-78)104-80-74(94)76(70(90)65(49-85)102-80)105-81-77(72(92)68(88)63(47-83)103-81)106-79-73(93)71(91)67(87)61(13)100-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-81,83-85,87-94H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,82,86)(H,95,96)(H,97,98)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68-,69+,70-,71+,72-,73-,74+,75+,76-,77+,78+,79-,80+,81-/m0/s1 C81H132NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23769 InChIKey NFTRCDKNCKOJLB-DHCZDUNGSA-K Marvin 26.1 7 2026-09-18 +CPD-23771 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-23771 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-20(15(36)10(5-31)42-23(11)41)46-25-22(18(39)14(35)8(3-29)44-25)48-26-21(17(38)13(34)9(4-30)45-26)47-24-19(40)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-23771 InChIKey SKPJUNOTTXNFEX-JXHJNBNASA-M Marvin 26.1 7 2026-09-18 +CPD-23772 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23772 InChI InChI=1S/C32H55NO26/c1-7(38)33-13-25(18(43)12(52-28(13)50)6-51-29-23(48)19(44)14(39)8(2-34)53-29)57-31-27(22(47)17(42)10(4-36)55-31)59-32-26(21(46)16(41)11(5-37)56-32)58-30-24(49)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23772 InChIKey LVGDXYQFZSODBY-VUENKHIFSA-M Marvin 26.1 7 2026-09-18 +CPD-23773 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23773 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(63(75)61(47-72)83-68)85-69-65(77)64(76)66(84-69)60(74)46-71/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65-,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23773 InChIKey FBRXRRQWOCDLDG-SZEAKUHZSA-K Marvin 26.1 7 2026-09-18 +CPD-23775 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23775 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-95-102(90,91)101-103(92,93)100-76-67(79-62(14)83)74(69(86)65(48-81)97-76)99-77-72(89)71(88)73(98-77)63(84)49-94-75-66(78-61(13)82)70(87)68(85)64(47-80)96-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-81,84-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,82)(H,79,83)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23775 InChIKey OSMQEIIVAMBNRE-MTEHZGTJSA-J Marvin 26.1 7 2026-09-18 +CPD-23776 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23776 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-104-113(99,100)112-114(101,102)111-81-69(85-63(14)90)79(72(94)67(49-88)106-81)110-83-76(98)74(96)77(108-83)64(91)50-103-80-68(84-62(13)89)78(71(93)66(48-87)105-80)109-82-75(97)73(95)70(92)65(47-86)107-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68+,69-,70+,71-,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23776 InChIKey JKKIOXYYNZVKND-XVYPIEQASA-J Marvin 26.1 7 2026-09-18 +CPD-23777 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2OC(C)=O)[C@H]1N=C(C)[O-] C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23777 InChI InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(110,111)126-128(112,113)125-88-73(93-65(14)99)85(75(104)70(50-96)118-88)124-91-86(116-66(15)100)80(109)82(121-91)68(102)52-114-87-72(92-64(13)98)84(74(103)69(49-95)117-87)123-89-79(108)77(106)83(71(51-97)119-89)122-90-78(107)76(105)81(120-90)67(101)48-94/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-97,101-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,98)(H,93,99)(H,110,111)(H,112,113)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91+/m1/s1 C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23777 InChIKey JNKJEXIMMGGIAY-NXHHOXTNSA-J Marvin 26.1 7 2026-09-18 +CPD-23778 SMILE CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])O[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2N=C(C)[O-])[C@@H]1O C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 +CPD-23778 InChI InChI=1S/C36H60N2O27/c1-9(43)37-17-29(19(48)14(5-40)58-32(17)55)65-36-31(57-11(3)45)25(54)27(62-36)13(47)8-56-33-18(38-10(2)44)30(20(49)15(6-41)59-33)64-34-24(53)22(51)28(16(7-42)60-34)63-35-23(52)21(50)26(61-35)12(46)4-39/h12-36,39-42,46-55H,4-8H2,1-3H3,(H,37,43)(H,38,44)/p-2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36+/m1/s1 C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 +CPD-23778 InChIKey GQHIEHUOQBWNGU-RDLDNKEXSA-L Marvin 26.1 7 2026-09-18 +CPD-23779 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23779 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23779 InChIKey PGOLTABEHJUOKW-LOGAVEILSA-K Marvin 26.1 7 2026-09-18 +CPD-23780 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23780 InChI InChI=1S/C81H135NO25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-98-108(94,95)107-109(96,97)106-79-69(82-63(14)86)76(70(89)66(48-83)100-79)104-80-73(92)72(91)75(68(50-85)102-80)103-81-74(93)77(71(90)67(49-84)101-81)105-78-65(88)47-64(87)62(13)99-78/h25,27,29,31,33,35,37,39,41,43,45,62,64-81,83-85,87-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,82,86)(H,94,95)(H,96,97)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78+,79+,80+,81+/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23780 InChIKey GEBSVBZLYPCQTE-QDZCHBGNSA-K Marvin 26.1 7 2026-09-18 +CPD-23781 SMILE C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C87H142NO28P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23781 InChI InChI=1S/C87H145NO28P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-106-117(101,102)116-118(103,104)115-85-74(88-66(15)91)81(75(96)71(50-89)109-85)113-86-78(99)77(98)80(72(51-90)110-86)112-87-79(100)82(114-84-70(95)49-68(93)65(14)108-84)76(97)73(111-87)52-105-83-69(94)48-67(92)64(13)107-83/h26,28,30,32,34,36,38,40,42,44,46,64-65,67-87,89-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,88,91)(H,101,102)(H,103,104)/p-3/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82-,83-,84+,85+,86+,87+/m0/s1 C87H142NO28P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23781 InChIKey QWEXKJTYPWUJIK-DRQWDPMXSA-K Marvin 26.1 7 2026-09-18 +CPD-23782 SMILE C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])O[C@@H]3CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C32H54NO22 -1 Marvin 26.1 7 2026-09-18 +CPD-23782 InChI InChI=1S/C32H55NO22/c1-9-12(37)4-14(39)29(48-9)47-8-18-21(42)27(55-30-15(40)5-13(38)10(2)49-30)24(45)32(52-18)53-25-17(7-35)51-31(23(44)22(25)43)54-26-19(33-11(3)36)28(46)50-16(6-34)20(26)41/h9-10,12-32,34-35,37-46H,4-8H2,1-3H3,(H,33,36)/p-1/t9-,10-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28+,29-,30+,31+,32+/m0/s1 C32H54NO22 -1 Marvin 26.1 7 2026-09-18 +CPD-23782 InChIKey WYQWQTCCLYPJHQ-DOLGFDRJSA-M Marvin 26.1 7 2026-09-18 +CPD-23784 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23784 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(73-62(15)76)69(67(78)63(48-74)86-71)87-70-64(72-61(14)75)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66-,67+,68-,69+,70+,71+/m0/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23784 InChIKey CHXLNLTWVUVWTA-JXXUFQMPSA-J Marvin 26.1 7 2026-09-18 +CPD-23785 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23785 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(70(86)65(49-81)95-76)97-75-66(78-62(14)82)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-80)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68-,69+,70+,71-,72+,73-,74+,75+,76+,77+/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23785 InChIKey VYPGMABSQQGSNL-ZPDZYZQMSA-J Marvin 26.1 7 2026-09-18 +CPD-23786 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23786 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(72(93)66(49-87)104-81)108-80-68(84-63(14)89)78(70(91)62(13)103-80)109-83-76(97)74(95)77(67(50-88)106-83)107-82-75(96)73(94)71(92)65(48-86)105-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68-,69+,70-,71+,72+,73-,74+,75-,76+,77+,78-,79+,80+,81+,82-,83+/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23786 InChIKey DYVQKNSXUHPFKD-SSEZNKSRSA-J Marvin 26.1 7 2026-09-18 +CPD-23787 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1O C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23787 InChI InChI=1S/C28H48N2O20/c1-7-15(36)24(14(30-9(3)35)26(44-7)49-23-13(29-8(2)34)25(43)45-11(5-32)17(23)38)50-28-21(42)19(40)22(12(6-33)47-28)48-27-20(41)18(39)16(37)10(4-31)46-27/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-,28+/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23787 InChIKey SQGOLHLOTXOXPU-XBFQKGTOSA-L Marvin 26.1 7 2026-09-18 +CPD-23788 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23788 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(67(82)63(48-78)92-73)94-75-72(69(84)66(81)62(47-77)93-75)95-74-70(85)68(83)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66-,67+,68+,69-,70+,71+,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23788 InChIKey KAKMHWLVLQFLOT-OUPSOTDHSA-K Marvin 26.1 7 2026-09-18 +CPD-23789 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23789 InChI InChI=1S/C81H135NO25P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-98-108(94,95)107-109(96,97)106-78-66(82-63(15)85)75(70(89)65(49-84)101-78)103-81-77(73(92)69(88)64(48-83)102-81)105-80-76(72(91)68(87)62(14)100-80)104-79-74(93)71(90)67(86)61(13)99-79/h26,28,30,32,34,36,38,40,42,44,46,61-62,64-81,83-84,86-93H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,82,85)(H,94,95)(H,96,97)/p-3/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,62-,64+,65+,66+,67-,68-,69-,70+,71+,72+,73-,74+,75+,76+,77+,78+,79-,80-,81+/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23789 InChIKey BVXQKPZAUNJKLW-HACVYALLSA-K Marvin 26.1 7 2026-09-18 +CPD-23790 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23790 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-110-122(106,107)121-123(108,109)120-86-71(91-66(16)96)81(76(101)69(51-94)114-86)116-89-84(80(105)75(100)68(50-93)115-89)119-88-83(79(104)73(98)64(14)112-88)118-87-82(78(103)72(97)63(13)111-87)117-85-70(90-65(15)95)77(102)74(99)67(49-92)113-85/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-94,97-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70-,71+,72-,73-,74+,75-,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,88-,89+/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23790 InChIKey VWEBSNYGOOSWQO-GHDNPYNUSA-J Marvin 26.1 7 2026-09-18 +CPD-23791 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23791 InChI InChI=1S/C34H58N2O24/c1-8-17(42)23(48)27(58-31-15(35-10(3)40)22(47)19(44)12(5-37)55-31)32(52-8)59-28-24(49)18(43)9(2)53-33(28)60-29-25(50)20(45)13(6-38)56-34(29)57-26-16(36-11(4)41)30(51)54-14(7-39)21(26)46/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/p-2/t8-,9-,12+,13+,14+,15-,16+,17-,18-,19+,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23791 InChIKey NHXRBSWGPLDSHV-TXWJQNBXSA-L Marvin 26.1 7 2026-09-18 +CPD-23792 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23792 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67-,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23792 InChIKey SGCLPRBYAHBRPD-BUQHFATNSA-J Marvin 26.1 7 2026-09-18 +CPD-23793 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23793 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23793 InChIKey DTHGKYAZBNWFMJ-DUILIUGGSA-J Marvin 26.1 7 2026-09-18 +CPD-23794 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23794 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)108-80-68(84-62(13)90)77(71(93)65(48-87)104-80)109-83-76(98)79(73(95)67(50-89)107-83)110-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23794 InChIKey MCLJGJKBHXEZIO-PRDCSZGLSA-J Marvin 26.1 7 2026-09-18 +CPD-23795 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23795 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23795 InChIKey UQYSJTDLRLYPNU-FPNJSEDBSA-J Marvin 26.1 7 2026-09-18 +CPD-23796 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 +CPD-23796 InChI InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(60-33-25(51)23(49)18(44)11(4-37)56-33)21(47)14(7-40)57-34(29)59-27-16(36-10(3)42)31(55-13(6-39)20(27)46)58-26-15(35-9(2)41)30(52)54-12(5-38)19(26)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/p-2/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-/m0/s1 C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 +CPD-23796 InChIKey ZVNHTKRAGCIGNI-FVLCISQDSA-L Marvin 26.1 7 2026-09-18 +CPD-23798 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23798 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 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InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)77(69(89)63(47-84)102-78)107-81-75(95)72(92)76(64(48-85)104-81)106-80-74(94)71(91)68(88)65(105-80)49-100-79-73(93)70(90)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23799 InChIKey OLTTWZWIJSXDOK-WJPNZHLSSA-K Marvin 26.1 7 2026-09-18 +CPD-238 SMILE OC(=N)Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-238 InChI InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-238 InChIKey LSBDFXRDZJMBSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-23800 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23800 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-71(91-64(14)97)83(75(101)67(49-94)115-86)120-89-81(107)84(121-85-70(90-63(13)96)76(102)72(98)65(47-92)114-85)82(68(50-95)117-89)119-88-80(106)78(104)74(100)69(118-88)51-112-87-79(105)77(103)73(99)66(48-93)116-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82+,83-,84-,85+,86-,87+,88-,89-/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23800 InChIKey MZOVCYOROORXLZ-ROHRVBCZSA-J Marvin 26.1 7 2026-09-18 +CPD-23801 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1O C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23801 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-21(47)17(43)10(3-37)56-31(15)62-29-26(52)34(61-28-16(36-9(2)42)30(53)55-12(5-39)20(28)46)58-13(6-40)27(29)60-33-25(51)23(49)19(45)14(59-33)7-54-32-24(50)22(48)18(44)11(4-38)57-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23801 InChIKey XFDYRFSFXXXKLN-HVXWGQGXSA-L Marvin 26.1 7 2026-09-18 +CPD-23802 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23802 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(67(82)63(48-78)92-73)94-75-72(69(84)66(81)62(47-77)93-75)95-74-70(85)68(83)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66-,67+,68+,69-,70-,71+,72+,73+,74-,75-/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23802 InChIKey KAKMHWLVLQFLOT-VMYZMACXSA-K Marvin 26.1 7 2026-09-18 +CPD-23803 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C80H130NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23803 InChI InChI=1S/C80H133NO25P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-97-107(93,94)106-108(95,96)105-77-66(81-62(14)85)75(69(88)64(48-83)99-77)103-80-76(104-78-72(91)70(89)67(86)61(13)98-78)73(92)74(65(49-84)101-80)102-79-71(90)68(87)63(47-82)100-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-80,82-84,86-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,81,85)(H,93,94)(H,95,96)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77+,78-,79-,80-/m0/s1 C80H130NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23803 InChIKey OSITXRRGIMZXBU-UNLUEFMJSA-K Marvin 26.1 7 2026-09-18 +CPD-23804 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H]1O C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23805 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C86H140NO29P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23805 InChI InChI=1S/C86H143NO29P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-105-117(101,102)116-118(103,104)115-82-68(87-64(15)91)80(71(94)65(48-88)108-82)113-86-81(114-84-75(98)73(96)70(93)63(14)107-84)76(99)78(66(49-89)110-86)111-85-77(100)79(67(50-90)109-85)112-83-74(97)72(95)69(92)62(13)106-83/h26,28,30,32,34,36,38,40,42,44,46,62-63,65-86,88-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,87,91)(H,101,102)(H,103,104)/p-3/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,63-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79+,80+,81+,82+,83-,84-,85-,86-/m0/s1 C86H140NO29P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23805 InChIKey AYFKLJZTJBZWQG-ZWLXZSKJSA-K Marvin 26.1 7 2026-09-18 +CPD-23806 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C88H142NO30P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23806 InChI 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H](OC(C)=O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C94H149NO36P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23807 InChI InChI=1S/C94H153NO36P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-117-132(113,114)131-133(115,116)130-89-70(95-65(15)99)84(72(102)67(49-96)121-89)127-94-87(129-90-76(106)73(103)71(101)63(13)118-90)78(108)82(68(50-97)123-94)125-93-79(109)83(69(51-98)122-93)126-92-80(110)85(120-66(16)100)81(64(14)119-92)124-91-77(107)74(104)75(105)86(128-91)88(111)112/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-87,89-94,96-98,101-110H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,95,99)(H,111,112)(H,113,114)(H,115,116)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79+,80-,81+,82-,83+,84+,85-,86-,87+,89+,90-,91+,92-,93-,94-/m0/s1 C94H149NO36P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23807 InChIKey GYAUZVLBDFOIQT-FNSPTZGASA-J Marvin 26.1 7 2026-09-18 +CPD-23808 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H](OC(C)=O)[C@@H]4O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C39H61NO30 -2 Marvin 26.1 7 2026-09-18 +CPD-23808 InChI InChI=1S/C39H63NO30/c1-8-16(46)18(48)21(51)35(59-8)70-32-23(53)27(13(6-42)64-39(32)68-29-15(40-10(3)44)34(58)62-12(5-41)17(29)47)66-38-24(54)28(14(7-43)63-38)67-37-25(55)30(61-11(4)45)26(9(2)60-37)65-36-22(52)19(49)20(50)31(69-36)33(56)57/h8-9,12-32,34-39,41-43,46-55,58H,5-7H2,1-4H3,(H,40,44)(H,56,57)/p-2/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,34+,35-,36+,37-,38-,39-/m0/s1 C39H61NO30 -2 Marvin 26.1 7 2026-09-18 +CPD-23808 InChIKey QFRTWGHEHCZWCV-FDMHJPTQSA-L Marvin 26.1 7 2026-09-18 +CPD-23810 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C71H117N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23810 InChI InChI=1S/C71H119N3O15P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(74-62(15)76)69(67(78)63(48-75)86-71)87-70-64(73-61(14)72)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,75,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H2,72,73)(H,74,76)(H,80,81)(H,82,83)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66+,67+,68-,69+,70-,71+/m0/s1 C71H117N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23810 InChIKey XOZRSUYIPZHILC-HUXRSDHRSA-L Marvin 26.1 7 2026-09-18 +CPD-23812 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C77H127N3O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23812 InChI InChI=1S/C77H129N3O20P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(80-63(15)83)74(70(86)65(49-82)95-76)97-75-66(79-62(14)78)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-81)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,81-82,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H2,78,79)(H,80,83)(H,89,90)(H,91,92)/p-2/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68+,69-,70+,71-,72+,73-,74+,75-,76+,77+/m0/s1 C77H127N3O20P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23812 InChIKey DJDURQAQGPWLEU-FKRQDSPCSA-L Marvin 26.1 7 2026-09-18 +CPD-23813 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C82H137N3O27P3 -3 Marvin 26.1 7 2026-09-18 +CPD-23813 InChI InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-103-114(99,100)112-115(101,102)111-81-71(85-65(15)88)79(75(94)68(49-87)107-81)109-80-70(84-64(14)83)78(72(91)63(13)106-80)110-82-77(96)76(95)74(93)69(108-82)51-105-113(97,98)104-50-67(90)73(92)66(89)48-86/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86-87,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H2,83,84)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-3/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66-,67+,68+,69+,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80-,81+,82+/m0/s1 C82H137N3O27P3 -3 Marvin 26.1 7 2026-09-18 +CPD-23813 InChIKey NXKBTERINAPZLK-SOBTUPCVSA-K Marvin 26.1 7 2026-09-18 +CPD-23814 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C27H49N3O21P -1 Marvin 26.1 7 2026-09-18 +CPD-23814 InChI InChI=1S/C27H50N3O21P/c1-8-17(36)24(16(29-9(2)28)26(47-8)50-23-15(30-10(3)33)25(42)48-13(5-32)20(23)39)51-27-22(41)21(40)19(38)14(49-27)7-46-52(43,44)45-6-12(35)18(37)11(34)4-31/h8,11-27,31-32,34-42H,4-7H2,1-3H3,(H2,28,29)(H,30,33)(H,43,44)/p-1/t8-,11-,12+,13+,14+,15+,16-,17+,18-,19-,20+,21-,22+,23+,24-,25-,26-,27+/m0/s1 C27H49N3O21P -1 Marvin 26.1 7 2026-09-18 +CPD-23814 InChIKey VGYMYUMRHXIWMZ-PSPZOYCPSA-M Marvin 26.1 7 2026-09-18 +CPD-23815 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]1O C82H132N4O23P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23815 InChI InChI=1S/C82H136N4O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-102-110(98,99)109-111(100,101)108-80-71(86-66(16)90)76(75(95)69(51-88)104-80)105-79-72(84-64(14)83)78(73(93)63(13)103-79)107-82(81(96)97)49-67(91)70(85-65(15)89)77(106-82)74(94)68(92)50-87/h27,29,31,33,35,37,39,41,43,45,47,63,67-80,87-88,91-95H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H2,83,84)(H,85,89)(H,86,90)(H,96,97)(H,98,99)(H,100,101)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80+,82-/m0/s1 C82H132N4O23P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23815 InChIKey NDPMJIWWWNTEDW-PFFKMTGKSA-J Marvin 26.1 7 2026-09-18 +CPD-23816 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]1O C27H44N4O17 -2 Marvin 26.1 7 2026-09-18 +CPD-23816 InChI InChI=1S/C27H46N4O17/c1-8-18(38)23(48-27(26(42)43)5-12(36)15(30-10(3)34)22(47-27)19(39)13(37)6-32)17(29-9(2)28)25(44-8)46-21-16(31-11(4)35)24(41)45-14(7-33)20(21)40/h8,12-25,32-33,36-41H,5-7H2,1-4H3,(H2,28,29)(H,30,34)(H,31,35)(H,42,43)/p-2/t8-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-,27+/m0/s1 C27H44N4O17 -2 Marvin 26.1 7 2026-09-18 +CPD-23816 InChIKey KVYIEKAALAJJER-ZERJKXTGSA-L Marvin 26.1 7 2026-09-18 +CPD-23817 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23817 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)73(69(86)64(48-81)96-76)98-77-72(89)74(70(87)65(49-82)97-77)99-75-66(78-61(13)83)71(88)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74+,75+,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23817 InChIKey CKEPHKXVIIVUID-HXLDPRFUSA-J Marvin 26.1 7 2026-09-18 +CPD-23818 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23818 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-76(98)79(73(95)67(50-89)107-83)110-80-68(84-62(13)90)77(71(93)65(48-87)104-80)108-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23818 InChIKey SCFVSUDUNSGQKA-BUZGFTKESA-J Marvin 26.1 7 2026-09-18 +CPD-23819 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23819 InChI InChI=1S/C89H148N2O30P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81+,82+,83-,84+,85+,86-,87+,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23819 InChIKey DPFFOPRWUCRRDI-CBRBQMIASA-J Marvin 26.1 7 2026-09-18 +CPD-23820 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23820 InChI InChI=1S/C34H58N2O24/c1-9-12(43)4-13(44)31(52-9)60-29-24(49)20(45)14(5-37)56-34(29)58-27-19(36-11(3)42)32(54-16(7-39)22(27)47)59-28-23(48)17(8-40)55-33(25(28)50)57-26-18(35-10(2)41)30(51)53-15(6-38)21(26)46/h9,12-34,37-40,43-51H,4-8H2,1-3H3,(H,35,41)(H,36,42)/p-2/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23820 InChIKey NXVBEBMQKUAPPU-CHBCUMMWSA-L Marvin 26.1 7 2026-09-18 +CPD-23821 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C74H120NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23821 InChI InChI=1S/C74H123NO21P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-89-97(85,86)96-98(87,88)95-72-64(75-60(13)79)71(66(81)62(47-77)90-72)94-74-69(84)67(82)70(63(48-78)92-74)93-73-68(83)65(80)61(46-76)91-73/h24,26,28,30,32,34,36,38,40,42,44,61-74,76-78,80-84H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,75,79)(H,85,86)(H,87,88)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67-,68-,69-,70+,71-,72-,73+,74+/m1/s1 C74H120NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23821 InChIKey KDCKMFKGBGABHN-BYNWCADDSA-K Marvin 26.1 7 2026-09-18 +CPD-23822 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23822 InChI InChI=1S/C82H136N2O25P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-100-110(96,97)109-111(98,99)108-79-69(84-64(15)89)78(71(91)65(48-85)102-79)107-81-74(94)73(93)76(66(49-86)103-81)105-82-75(95)77(67(50-87)104-82)106-80-72(92)68(83-63(14)88)70(90)62(13)101-80/h26,28,30,32,34,36,38,40,42,44,46,62,65-82,85-87,90-95H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,83,88)(H,84,89)(H,96,97)(H,98,99)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79-,80+,81+,82+/m1/s1 C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23822 InChIKey WHLBHCDYCSSDIV-BLLCBPBSSA-J Marvin 26.1 7 2026-09-18 +CPD-23824 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C27H44N2O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23824 InChI InChI=1S/C27H46N2O19/c1-7-15(35)13(28-8(2)33)17(37)25(42-7)47-22-12(6-32)45-27(20(22)40)46-21-11(5-31)44-26(19(39)18(21)38)48-23-14(29-9(3)34)24(41)43-10(4-30)16(23)36/h7,10-27,30-32,35-41H,4-6H2,1-3H3,(H,28,33)(H,29,34)/p-2/t7-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+,27+/m1/s1 C27H44N2O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23824 InChIKey XLUWRGSDBQHBCS-FFORCCPMSA-L Marvin 26.1 7 2026-09-18 +CPD-23825 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23825 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76-,77+,78-,80+/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23825 InChIKey HFKRYYSKLDIQPY-JAUUHODXSA-I Marvin 26.1 7 2026-09-18 +CPD-23826 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23826 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)79(74(98)68(50-91)111-82)114-84-78(102)81(75(99)69(51-92)113-84)116-86(85(103)104)47-66(110-83-77(101)76(100)73(97)67(49-90)112-83)70(87-63(13)93)80(115-86)72(96)65(95)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82-,83+,84+,86+/m1/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23826 InChIKey RRPUJMMSBJKXKJ-ZUSCLZBRSA-I Marvin 26.1 7 2026-09-18 +CPD-23827 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]1O C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 +CPD-23827 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-11(52-28-22(46)21(45)18(42)12(5-35)53-28)3-31(30(49)50,56-25(15)17(41)10(40)4-34)57-26-20(44)14(7-37)54-29(23(26)47)55-24-16(33-9(2)39)27(48)51-13(6-36)19(24)43/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29+,31+/m1/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 +CPD-23827 InChIKey ZQRNTTSXGHANPI-IRJBCWFVSA-K Marvin 26.1 7 2026-09-18 +CPD-23829 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23829 InChI InChI=1S/C89H148N2O30P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80+,81+,82+,83-,84+,85-,86-,87+,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23829 InChIKey DPFFOPRWUCRRDI-AJJYYTRQSA-J Marvin 26.1 7 2026-09-18 +CPD-23830 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C85H136N3O27P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23830 InChI InChI=1S/C85H141N3O27P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-106-116(102,103)115-117(104,105)114-84-72(88-65(15)95)80(75(98)68(50-91)109-84)111-83-71(87-64(14)94)79(74(97)67(49-90)108-83)112-85-78(101)81(76(99)69(51-92)110-85)113-82-70(86-63(13)93)77(100)73(96)66(48-89)107-82/h26,28,30,32,34,36,38,40,42,44,46,66-85,89-92,96-101H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,86,93)(H,87,94)(H,88,95)(H,102,103)(H,104,105)/p-5/b53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77-,78-,79-,80-,81+,82+,83-,84+,85+/m1/s1 C85H136N3O27P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23830 InChIKey OJSVTHRQJKBPEZ-XPJUCLJSSA-I Marvin 26.1 7 2026-09-18 +CPD-23831 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23831 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)85(78(106)70(51-98)118-89)122-88-73(93-65(14)101)84(77(105)69(50-97)117-88)123-91-82(110)86(124-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87)83(71(52-99)120-91)121-90-81(109)80(108)76(104)68(49-96)119-90/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80+,81-,82-,83+,84-,85-,86-,87+,88-,89+,90-,91+/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23831 InChIKey OMXXRMOWKCKDHY-FZPZGDPQSA-I Marvin 26.1 7 2026-09-18 +CPD-23832 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-23832 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)65-31-27(55)36(61-16(8-44)28(31)62-35-26(54)25(53)21(49)13(5-41)60-35)64-30-19(39-11(3)47)34(59-15(7-43)23(30)51)63-29-18(38-10(2)46)32(56)57-14(6-42)22(29)50/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34-,35-,36+/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-23832 InChIKey NCXCVNQVKUMSKZ-YCUMLZNMSA-K Marvin 26.1 7 2026-09-18 +CPD-23833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23833 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)96-76)99-77-72(89)71(88)73(65(49-82)97-77)98-75-66(78-61(13)83)70(87)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23833 InChIKey HZCBFFHKQKIJFE-OUCFCLJKSA-J Marvin 26.1 7 2026-09-18 +CPD-23834 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23834 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)79(71(93)65(48-87)104-81)110-83-76(98)74(96)78(67(50-89)107-83)108-80-68(84-62(13)90)72(94)77(66(49-88)106-80)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23834 InChIKey CBTOEOKMZFQVCP-SJNMROAVSA-J Marvin 26.1 7 2026-09-18 +CPD-23835 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C88H142N2O31P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23835 InChI InChI=1S/C88H146N2O31P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-110-122(106,107)121-123(108,109)120-85-71(90-64(14)97)83(73(99)66(48-92)111-85)119-88-79(105)75(101)81(68(50-94)115-88)116-84-70(89-63(13)96)74(100)80(67(49-93)113-84)117-87-78(104)76(102)82(69(51-95)114-87)118-86-77(103)72(98)65(47-91)112-86/h25,27,29,31,33,35,37,39,41,43,45,65-88,91-95,98-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,89,96)(H,90,97)(H,106,107)(H,108,109)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,85-,86+,87+,88+/m1/s1 C88H142N2O31P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23835 InChIKey ZOOULQRTABCCOR-DXUJUXMISA-J Marvin 26.1 7 2026-09-18 +CPD-23836 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C33H54N2O25 -2 Marvin 26.1 7 2026-09-18 +CPD-23836 InChI InChI=1S/C33H56N2O25/c1-8(41)34-15-19(45)25(58-32-23(49)21(47)27(14(7-40)55-32)59-31-22(48)17(43)10(3-36)53-31)12(5-38)54-30(15)57-26-13(6-39)56-33(24(50)20(26)46)60-28-16(35-9(2)42)29(51)52-11(4-37)18(28)44/h10-33,36-40,43-51H,3-7H2,1-2H3,(H,34,41)(H,35,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+/m1/s1 C33H54N2O25 -2 Marvin 26.1 7 2026-09-18 +CPD-23836 InChIKey NYRFECFQOZPICD-KSHBYEGHSA-L Marvin 26.1 7 2026-09-18 +CPD-23837 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23837 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(69(85)65(49-81)96-76)98-77-72(88)71(87)73(61(13)94-77)97-75-66(78-62(14)82)70(86)68(84)64(48-80)95-75/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,74+,75-,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23837 InChIKey HEAUIDKMNWGNFQ-VFEVQIGWSA-J Marvin 26.1 7 2026-09-18 +CPD-23838 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23838 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(70(92)66(49-87)104-81)109-82-74(96)72(94)76(62(13)103-82)106-80-68(84-63(14)89)71(93)78(67(50-88)105-80)108-83-75(97)73(95)77(107-83)65(91)48-86/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77-,78-,79+,80-,81+,82-,83+/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23838 InChIKey ICCGVPFUOWHWOU-FRLBVOAISA-J Marvin 26.1 7 2026-09-18 +CPD-23839 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23839 InChI InChI=1S/C28H48N2O20/c1-7-21(17(39)19(41)27(44-7)50-24-14(30-9(3)35)25(43)45-11(5-32)15(24)37)47-26-13(29-8(2)34)16(38)23(12(6-33)46-26)49-28-20(42)18(40)22(48-28)10(36)4-31/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-,23-,24+,25+,26-,27-,28+/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23839 InChIKey DRPJGXKSFRATAB-HMJSXTHKSA-L Marvin 26.1 7 2026-09-18 +CPD-23840 SMILE CC([O-])=N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 +CPD-23840 InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9+,10+,11-,12-,13-,14-,15-,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 +CPD-23840 InChIKey FJGXDMQHNYEUHI-FZVFFMNZSA-L Marvin 26.1 7 2026-09-18 +CPD-23841 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C85H136N3O26P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23841 InChI InChI=1S/C85H141N3O26P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-106-115(101,102)114-116(103,104)113-83-72(88-66(16)93)81(75(96)67(49-89)108-83)112-82-71(87-65(15)92)76(97)80(68(50-90)109-82)111-85-79(100)78(99)74(95)69(110-85)51-105-84-77(98)70(86-64(14)91)73(94)63(13)107-84/h27,29,31,33,35,37,39,41,43,45,47,63,67-85,89-90,94-100H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,86,91)(H,87,92)(H,88,93)(H,101,102)(H,103,104)/p-5/b53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84-,85-/m1/s1 C85H136N3O26P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23841 InChIKey XZMZMJWAUCBZBA-CLORKPEVSA-I Marvin 26.1 7 2026-09-18 +CPD-23842 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N=C(C)[O-])[C@H]1O C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23842 InChI InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-115-126(110,111)125-127(112,113)124-88-74(94-67(16)100)85(78(104)69(50-96)117-88)122-87-73(93-66(15)99)79(105)84(70(51-97)119-87)121-90-83(109)81(107)77(103)71(120-90)52-114-91-86(72(92-65(14)98)75(101)64(13)116-91)123-89-82(108)80(106)76(102)68(49-95)118-89/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-97,101-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,98)(H,93,99)(H,94,100)(H,110,111)(H,112,113)/p-5/b54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82-,83-,84+,85-,86-,87-,88-,89+,90-,91-/m1/s1 C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23842 InChIKey OZVNZTWYDCFDHL-AKNQNMAJSA-I Marvin 26.1 7 2026-09-18 +CPD-23843 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N=C(C)[O-])[C@H]1O C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 +CPD-23843 InChI InChI=1S/C36H61N3O25/c1-9-20(46)17(37-10(2)43)31(64-34-27(53)25(51)21(47)13(5-40)59-34)36(57-9)56-8-16-22(48)26(52)28(54)35(61-16)62-29-15(7-42)60-33(18(24(29)50)38-11(3)44)63-30-19(39-12(4)45)32(55)58-14(6-41)23(30)49/h9,13-36,40-42,46-55H,5-8H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)/p-3/t9-,13-,14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-/m1/s1 C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 +CPD-23843 InChIKey ALLCWLAZSAYUIT-HEFJOWIDSA-K Marvin 26.1 7 2026-09-18 +CPD-23844 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C76H122N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23844 InChI InChI=1S/C76H126N2O21P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-92-100(88,89)99-101(90,91)98-75-67(78-62(14)83)73(69(85)64(48-80)93-75)97-74-66(77-61(13)82)70(86)72(65(49-81)95-74)96-76-71(87)68(84)63(47-79)94-76/h25,27,29,31,33,35,37,39,41,43,45,63-76,79-81,84-87H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,77,82)(H,78,83)(H,88,89)(H,90,91)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76+/m1/s1 C76H122N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23844 InChIKey UZVVELNFPVMGDK-KOHFLBNDSA-J Marvin 26.1 7 2026-09-18 +CPD-23845 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C87H138N4O27P2 -6 Marvin 26.1 7 2026-09-18 +CPD-23845 InChI InChI=1S/C87H144N4O27P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-109-119(105,106)118-120(107,108)117-85-74(90-67(16)98)82(75(99)69(50-93)111-85)116-84-73(89-66(15)97)77(101)80(70(51-94)112-84)114-87-79(103)81(71(52-95)113-87)115-86-78(102)76(100)72(64(13)110-86)91-83(104)68(49-92)88-65(14)96/h27,29,31,33,35,37,39,41,43,45,47,64,68-82,84-87,92-95,99-103H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,88,96)(H,89,97)(H,90,98)(H,91,104)(H,105,106)(H,107,108)/p-6/b54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68+,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80+,81-,82-,84-,85-,86+,87+/m1/s1 C87H138N4O27P2 -6 Marvin 26.1 7 2026-09-18 +CPD-23845 InChIKey QKTLOHWGCXJKNT-ASZPUYBPSA-H Marvin 26.1 7 2026-09-18 +CPD-23846 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C21H29N4O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23846 InChI InChI=1S/C21H34N4O17P2/c1-8-5-25(21(33)24-18(8)31)14-4-12(28)13(40-14)7-38-43(34,35)42-44(36,37)41-20-17(30)16(29)15(9(2)39-20)23-19(32)11(6-26)22-10(3)27/h5,9,11-17,20,26,28-30H,4,6-7H2,1-3H3,(H,22,27)(H,23,32)(H,34,35)(H,36,37)(H,24,31,33)/p-5/t9-,11+,12+,13-,14-,15-,16+,17-,20-/m1/s1 C21H29N4O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23846 InChIKey AXPCLHKWRIIHOK-FXMQSRSKSA-I Marvin 26.1 7 2026-09-18 +CPD-23847 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 +CPD-23847 InChI InChI=1S/C32H54N4O21/c1-9-17(36-28(49)13(5-37)33-10(2)41)21(45)23(47)31(51-9)56-26-16(8-40)54-32(24(26)48)55-25-15(7-39)53-30(18(22(25)46)34-11(3)42)57-27-19(35-12(4)43)29(50)52-14(6-38)20(27)44/h9,13-27,29-32,37-40,44-48,50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,49)/p-4/t9-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27-,29+,30-,31+,32+/m1/s1 C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 +CPD-23847 InChIKey SRTCFRHNRBFZGN-PRGJDCQBSA-J Marvin 26.1 7 2026-09-18 +CPD-23848 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1O C79H126N3O21P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23848 InChI InChI=1S/C79H131N3O21P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(92,93)103-105(94,95)102-79-70(82-65(16)87)76(73(90)67(50-84)99-79)101-78-69(81-64(15)86)75(71(88)62(13)97-78)100-77-68(80-63(14)85)74(91)72(89)66(49-83)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,83-84,88-91H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,85)(H,81,86)(H,82,87)(H,92,93)(H,94,95)/p-5/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69-,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+/m0/s1 C79H126N3O21P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23848 InChIKey VFJFYADHUCSEHZ-OMDMYKCZSA-I Marvin 26.1 7 2026-09-18 +CPD-23849 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C92H146N5O27P2 -7 Marvin 26.1 7 2026-09-18 +CPD-23849 InChI InChI=1S/C92H153N5O27P2/c1-55(2)30-20-31-56(3)32-21-33-57(4)34-22-35-58(5)36-23-37-59(6)38-24-39-60(7)40-25-41-61(8)42-26-43-62(9)44-27-45-63(10)46-28-47-64(11)48-29-49-65(12)50-51-116-125(111,112)124-126(113,114)123-91-79(96-72(19)102)87(82(106)73(53-98)119-91)122-90-78(95-71(18)101)86(80(104)69(16)118-90)121-89-77(94-70(17)100)84(108)81(105)74(120-89)54-115-92-85(109)83(107)76(68(15)117-92)97-88(110)67(14)93-75(103)52-66(13)99/h30,32,34,36,38,40,42,44,46,48,50,66-69,73-74,76-87,89-92,98-99,104-109H,20-29,31,33,35,37,39,41,43,45,47,49,51-54H2,1-19H3,(H,93,103)(H,94,100)(H,95,101)(H,96,102)(H,97,110)(H,111,112)(H,113,114)/p-7/b56-32+,57-34+,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-,64-48-,65-50-/t66-,67+,68+,69-,73+,74+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85+,86-,87+,89+,90+,91+,92-/m0/s1 C92H146N5O27P2 -7 Marvin 26.1 7 2026-09-18 +CPD-23849 InChIKey IGYQTGFRBJBTHE-RRCBJEMQSA-G Marvin 26.1 7 2026-09-18 +CPD-23850 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C23H33N4O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23850 InChI InChI=1S/C23H38N4O17P2/c1-9-7-27(23(35)26-20(9)33)16-6-13(29)14(42-16)8-40-45(36,37)44-46(38,39)43-22-19(32)18(31)17(12(4)41-22)25-21(34)11(3)24-15(30)5-10(2)28/h7,10-14,16-19,22,28-29,31-32H,5-6,8H2,1-4H3,(H,24,30)(H,25,34)(H,36,37)(H,38,39)(H,26,33,35)/p-5/t10-,11+,12+,13-,14+,16+,17+,18-,19+,22+/m0/s1 C23H33N4O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23850 InChIKey QHHQRHUWEPSEKH-ZHPFRDCNSA-I Marvin 26.1 7 2026-09-18 +CPD-23851 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=O C7H11NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-23851 InChI InChI=1S/C7H13NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H,8,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H11NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-23851 InChIKey BVMJUNHDYIMPBW-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +CPD-23852 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C37H58N5O21 -5 Marvin 26.1 7 2026-09-18 +CPD-23852 InChI InChI=1S/C37H63N5O21/c1-11(44)8-20(48)38-12(2)33(55)42-21-13(3)58-37(30(54)28(21)52)57-10-19-26(50)29(53)22(39-15(5)45)35(61-19)63-32-24(41-17(7)47)36(59-14(4)25(32)49)62-31-23(40-16(6)46)34(56)60-18(9-43)27(31)51/h11-14,18-19,21-32,34-37,43-44,49-54,56H,8-10H2,1-7H3,(H,38,48)(H,39,45)(H,40,46)(H,41,47)(H,42,55)/p-5/t11-,12+,13+,14-,18+,19+,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,34-,35+,36+,37-/m0/s1 C37H58N5O21 -5 Marvin 26.1 7 2026-09-18 +CPD-23852 InChIKey CMKWZNPKKNPEMF-AKUTYTMQSA-I Marvin 26.1 7 2026-09-18 +CPD-23853 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C39H60N5O22 -5 Marvin 26.1 7 2026-09-18 +CPD-23853 InChI InChI=1S/C39H65N5O22/c1-12(45)9-22(50)40-13(2)35(57)44-23-14(3)61-39(32(56)30(23)54)60-11-20-28(52)31(55)24(41-16(5)46)37(64-20)66-34-26(43-18(7)48)38(62-15(4)27(34)51)65-33-25(42-17(6)47)36(58)63-21(29(33)53)10-59-19(8)49/h12-15,20-21,23-34,36-39,45,51-56,58H,9-11H2,1-8H3,(H,40,50)(H,41,46)(H,42,47)(H,43,48)(H,44,57)/p-5/t12-,13+,14+,15-,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34-,36-,37+,38+,39-/m0/s1 C39H60N5O22 -5 Marvin 26.1 7 2026-09-18 +CPD-23853 InChIKey CSYSSWMVNHNRLH-XCWCNGSUSA-I Marvin 26.1 7 2026-09-18 +CPD-23854 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23854 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(69(85)65(49-81)96-76)98-77-72(88)71(87)73(61(13)94-77)97-75-66(78-62(14)82)70(86)68(84)64(48-80)95-75/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23854 InChIKey HEAUIDKMNWGNFQ-WSWMWAMBSA-J Marvin 26.1 7 2026-09-18 +CPD-23855 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23855 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(72(93)67(50-88)105-81)108-82-76(97)74(95)77(62(13)103-82)107-80-68(84-63(14)89)78(71(92)66(49-87)104-80)109-83-75(96)73(94)70(91)65(48-86)106-83/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23855 InChIKey LXSDYYPVXNJYMX-BRSGNTLNSA-J Marvin 26.1 7 2026-09-18 +CPD-23856 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23856 InChI InChI=1S/C28H48N2O20/c1-7-22(19(40)21(42)27(44-7)49-23-13(29-8(2)34)25(43)45-11(5-32)16(23)37)48-26-14(30-9(3)35)24(17(38)12(6-33)46-26)50-28-20(41)18(39)15(36)10(4-31)47-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-,28-/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23856 InChIKey WIRQLKFOLJUHOP-CSGNPEOSSA-L Marvin 26.1 7 2026-09-18 +CPD-23857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23857 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72+,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23857 InChIKey WEOMLABQFSVBKP-WQZYXMGSSA-K Marvin 26.1 7 2026-09-18 +CPD-23858 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23858 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)12(18-6-21)13(23)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23858 InChIKey XDTNOGIJZRWAPO-KYQZRJCOSA-J Marvin 26.1 7 2026-09-18 +CPD-23859 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C82H132N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23859 InChI InChI=1S/C82H136N2O26P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-101-111(97,98)110-112(99,100)109-79-68(84-63(14)89)76(70(91)64(47-85)103-79)106-81-74(95)78(72(93)65(48-86)104-81)108-82-75(96)77(71(92)66(49-87)105-82)107-80-73(94)67(83-50-88)69(90)62(13)102-80/h25,27,29,31,33,35,37,39,41,43,45,50,62,64-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73-,74-,75+,76-,77+,78+,79-,80-,81+,82+/m1/s1 C82H132N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23859 InChIKey MOWOFPPRZYOOEL-XTQRPPKHSA-J Marvin 26.1 7 2026-09-18 +CPD-23860 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C27H44N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23860 InChI InChI=1S/C27H46N2O20/c1-7-14(35)12(28-6-33)18(39)25(43-7)48-22-16(37)11(5-32)46-27(20(22)41)49-23-17(38)10(4-31)45-26(19(23)40)47-21-13(29-8(2)34)24(42)44-9(3-30)15(21)36/h6-7,9-27,30-32,35-42H,3-5H2,1-2H3,(H,28,33)(H,29,34)/p-2/t7-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19-,20+,21-,22+,23+,24-,25-,26+,27+/m1/s1 C27H44N2O20 -2 Marvin 26.1 7 2026-09-18 +CPD-23860 InChIKey MOHUIUCZNLPBMO-JWCWTDENSA-L Marvin 26.1 7 2026-09-18 +CPD-23863 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2NC(C)=[NH2+])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C87H140N5O23P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23863 InChI InChI=1S/C87H145N5O23P2/c1-55(2)29-19-30-56(3)31-20-32-57(4)33-21-34-58(5)35-22-36-59(6)37-23-38-60(7)39-24-40-61(8)41-25-42-62(9)43-26-44-63(10)45-27-46-64(11)47-28-48-65(12)49-50-108-116(104,105)115-117(106,107)114-85-78(91-71(18)97)82(81(101)75(54-93)110-85)111-84-79(89-69(16)88)83(80(100)68(15)109-84)113-87(86(102)103)53-73(98)77(92-76(99)51-66(13)94)74(112-87)52-72(67(14)95)90-70(17)96/h29,31,33,35,37,39,41,43,45,47,49,66-68,72-75,77-85,93-95,98,100-101H,19-28,30,32,34,36,38,40,42,44,46,48,50-54H2,1-18H3,(H2,88,89)(H,90,96)(H,91,97)(H,92,99)(H,102,103)(H,104,105)(H,106,107)/p-5/b56-31+,57-33+,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-,65-49-/t66-,67?,68+,72?,73-,74?,75-,77+,78-,79+,80-,81-,82-,83+,84+,85-,87-/m1/s1 C87H140N5O23P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23863 InChIKey WFPZAIVNFKAYKA-HLCNVQFXSA-I Marvin 26.1 7 2026-09-18 +CPD-23864 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C25H35N5O16P -5 Marvin 26.1 7 2026-09-18 +CPD-23864 InChI InChI=1S/C25H40N5O16P/c1-10(31)6-18(35)29-19-14(34)8-25(23(38)39,45-15(19)7-13(11(2)32)27-12(3)33)46-47(41,42)43-9-16-20(36)21(37)22(44-16)30-5-4-17(26)28-24(30)40/h4-5,10-11,13-16,19-22,31-32,34,36-37H,6-9H2,1-3H3,(H,27,33)(H,29,35)(H,38,39)(H,41,42)(H2,26,28,40)/p-5/t10-,11?,13?,14-,15?,16-,19+,20-,21-,22-,25-/m1/s1 C25H35N5O16P -5 Marvin 26.1 7 2026-09-18 +CPD-23864 InChIKey LEKGJGFKLOEIHL-AVCLDQLWSA-I Marvin 26.1 7 2026-09-18 +CPD-23865 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@H]2NC(C)=[NH2+])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C32H52N5O17 -3 Marvin 26.1 7 2026-09-18 +CPD-23865 InChI InChI=1S/C32H55N5O17/c1-11(39)7-21(44)37-22-18(43)9-32(31(48)49,53-19(22)8-17(12(2)40)35-15(5)41)54-28-24(34-14(4)33)30(50-13(3)25(28)45)52-27-23(36-16(6)42)29(47)51-20(10-38)26(27)46/h11-13,17-20,22-30,38-40,43,45-47H,7-10H2,1-6H3,(H2,33,34)(H,35,41)(H,36,42)(H,37,44)(H,48,49)/p-3/t11-,12?,13+,17?,18-,19?,20-,22+,23-,24+,25-,26-,27-,28+,29+,30+,32-/m1/s1 C32H52N5O17 -3 Marvin 26.1 7 2026-09-18 +CPD-23865 InChIKey DQEGTTUHNGEWJV-ANYPZTFOSA-K Marvin 26.1 7 2026-09-18 +CPD-23866 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23866 InChI InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)71(67(81)63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-3/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-/m0/s1 C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23866 InChIKey FZENLKJRGIUNSR-MNVCLICSSA-K Marvin 26.1 7 2026-09-18 +CPD-23867 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C81H132NO24P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23867 InChI InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)75(70(88)65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-/m0/s1 C81H132NO24P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23867 InChIKey TXOUGIKWMFBDPU-UVIPGFJASA-K Marvin 26.1 7 2026-09-18 +CPD-23868 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C87H142NO28P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23868 InChI InChI=1S/C87H145NO28P2/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-105-117(101,102)116-118(103,104)115-83-68(88-66(17)90)79(73(95)67(50-89)110-83)111-86-81(75(97)70(92)63(14)108-86)114-85-78(100)80(72(94)65(16)107-85)112-87-82(76(98)71(93)64(15)109-87)113-84-77(99)74(96)69(91)62(13)106-84/h28,30,32,34,36,38,40,42,44,46,48,62-65,67-87,89,91-100H,18-27,29,31,33,35,37,39,41,43,45,47,49-50H2,1-17H3,(H,88,90)(H,101,102)(H,103,104)/p-3/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-,61-48-/t62-,63-,64-,65-,67+,68+,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-/m0/s1 C87H142NO28P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23868 InChIKey RGIBLGVTNYMSNL-PYEIRFLUSA-K Marvin 26.1 7 2026-09-18 +CPD-23869 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2N=C(C)[O-])C([O-])=N)[C@H](O)[C@H]1O C95H152N3O33P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23869 InChI InChI=1S/C95H157N3O33P2/c1-52(2)29-19-30-53(3)31-20-32-54(4)33-21-34-55(5)35-22-36-56(6)37-23-38-57(7)39-24-40-58(8)41-25-42-59(9)43-26-44-60(10)45-27-46-61(11)47-28-48-62(12)49-50-118-132(114,115)131-133(116,117)130-91-71(98-68(18)101)83(76(106)69(51-99)123-91)124-93-87(79(109)73(103)63(13)120-93)128-92-82(112)84(75(105)66(16)119-92)125-94-88(80(110)74(104)64(14)121-94)129-95-86(78(108)72(102)65(15)122-95)127-90-70(97-67(17)100)77(107)81(111)85(126-90)89(96)113/h29,31,33,35,37,39,41,43,45,47,49,63-66,69-88,90-95,99,102-112H,19-28,30,32,34,36,38,40,42,44,46,48,50-51H2,1-18H3,(H2,96,113)(H,97,100)(H,98,101)(H,114,115)(H,116,117)/p-5/b53-31+,54-33+,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-,62-49-/t63-,64-,65-,66-,69+,70+,71+,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88+,90+,91+,92-,93-,94-,95-/m0/s1 C95H152N3O33P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23869 InChIKey UAERJQXBYSYYBN-ZMSBVHAASA-I Marvin 26.1 7 2026-09-18 +CPD-23870 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=N C17H21N4O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23870 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-8-10(25)11(26)13(14(18)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(24)12(27)15(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-13,15-16,24-27H,4H2,1H3,(H2,18,28)(H,19,22)(H,30,31)(H,32,33)(H,20,23,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,15-,16-/m1/s1 C17H21N4O17P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23870 InChIKey YSURFBWOKYZUIQ-NEWILNOBSA-I Marvin 26.1 7 2026-09-18 +CPD-23871 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2N=C(C)[O-])C([O-])=N)[C@H](O)[C@H]1O C40H64N3O27 -3 Marvin 26.1 7 2026-09-18 +CPD-23871 InChI InChI=1S/C40H67N3O27/c1-8-18(48)24(54)32(38(61-8)65-28-16(43-13(6)46)35(59)64-14(7-44)21(28)51)69-37-27(57)29(20(50)11(4)60-37)66-39-33(25(55)19(49)9(2)62-39)70-40-31(23(53)17(47)10(3)63-40)68-36-15(42-12(5)45)22(52)26(56)30(67-36)34(41)58/h8-11,14-33,35-40,44,47-57,59H,7H2,1-6H3,(H2,41,58)(H,42,45)(H,43,46)/p-3/t8-,9-,10-,11-,14+,15+,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,35+,36+,37-,38-,39-,40-/m0/s1 C40H64N3O27 -3 Marvin 26.1 7 2026-09-18 +CPD-23871 InChIKey NPZOUAVSDQOOQA-GSBWTLFYSA-K Marvin 26.1 7 2026-09-18 +CPD-23872 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23872 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23872 InChIKey CALMUTCFVFZDOC-JSCINORDSA-J Marvin 26.1 7 2026-09-18 +CPD-23873 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23873 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-66(78-61(13)83)70(87)73(65(49-82)97-76)98-75-67(79-62(14)84)74(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23873 InChIKey ZQTVXLAUDNTQFF-NUNKOEIXSA-J Marvin 26.1 7 2026-09-18 +CPD-23874 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23874 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-68(84-62(13)90)72(94)77(66(49-88)106-81)108-80-69(85-63(14)91)79(71(93)65(48-87)104-80)110-83-76(98)74(96)78(67(50-89)107-83)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75+,76+,77-,78-,79-,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23874 InChIKey IPBBZJQLXKDETD-SHYWYDANSA-J Marvin 26.1 7 2026-09-18 +CPD-23875 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@@H]1O C28H46N2O21 -2 Marvin 26.1 7 2026-09-18 +CPD-23875 InChI InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)49-26-14(30-8(2)36)24(16(38)10(4-32)46-26)51-28-21(43)19(41)23(12(6-34)48-28)50-27-20(42)18(40)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,28-/m1/s1 C28H46N2O21 -2 Marvin 26.1 7 2026-09-18 +CPD-23875 InChIKey JMHHKOUKARPASK-IHPLSAAGSA-L Marvin 26.1 7 2026-09-18 +CPD-23877 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O C32H50N2O22 -2 Marvin 26.1 7 2026-09-18 +CPD-23877 InChI InChI=1S/C32H52N2O22/c1-9-24(49-12(4)40)27(50-13(5)41)23(46)31(48-9)56-28-22(45)19(42)14(6-35)53-32(28)55-26-18(34-11(3)39)30(52-16(8-37)21(26)44)54-25-17(33-10(2)38)29(47)51-15(7-36)20(25)43/h9,14-32,35-37,42-47H,6-8H2,1-5H3,(H,33,38)(H,34,39)/p-2/t9-,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,32-/m0/s1 C32H50N2O22 -2 Marvin 26.1 7 2026-09-18 +CPD-23877 InChIKey YRUJIJVQPWRJHK-OIHVICFESA-L Marvin 26.1 7 2026-09-18 +CPD-23878 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C39H57N8O23P -10 Marvin 26.1 7 2026-09-18 +CPD-23878 InChI 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InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(67(82)63(48-78)92-73)94-75-70(85)72(65(80)60(13)91-75)95-74-69(84)68(83)66(81)62(47-77)93-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75-/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23881 InChIKey MPCWGQRXGLQCKZ-MAAHUYHZSA-K Marvin 26.1 7 2026-09-18 +CPD-23882 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23882 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-103-112(98,99)111-113(100,101)110-81-69(85-64(15)89)78(73(93)66(49-87)106-81)108-83-77(97)79(70(90)62(13)104-83)109-82-76(96)75(95)72(92)67(107-82)50-102-80-68(84-63(14)88)74(94)71(91)65(48-86)105-80/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-87,90-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,88)(H,85,89)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77-,78+,79+,80-,81+,82+,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23882 InChIKey PBVQDPGTKNFDPX-ZSEPXCIKSA-J Marvin 26.1 7 2026-09-18 +CPD-23883 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23883 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-111-122(106,107)121-123(108,109)120-86-71(91-66(16)95)83(76(100)68(50-93)115-86)118-89-81(105)84(73(97)64(14)113-89)119-88-80(104)78(102)74(98)69(116-88)51-110-85-70(90-65(15)94)82(75(99)67(49-92)114-85)117-87-79(103)77(101)72(96)63(13)112-87/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-93,96-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,94)(H,91,95)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78-,79-,80-,81-,82+,83+,84+,85-,86+,87-,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23883 InChIKey ODJSRLSBAULSKR-QLIIMANGSA-J Marvin 26.1 7 2026-09-18 +CPD-23884 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23884 InChI InChI=1S/C34H58N2O24/c1-8-17(41)22(46)24(48)32(53-8)59-28-16(36-11(4)40)31(56-13(6-38)21(28)45)52-7-14-19(43)23(47)25(49)33(57-14)60-29-18(42)9(2)54-34(26(29)50)58-27-15(35-10(3)39)30(51)55-12(5-37)20(27)44/h8-9,12-34,37-38,41-51H,5-7H2,1-4H3,(H,35,39)(H,36,40)/p-2/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23884 InChIKey HPDAZJFIKKUGAY-DGJDTNOESA-L Marvin 26.1 7 2026-09-18 +CPD-23885 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C42H68N2O30 -2 Marvin 26.1 7 2026-09-18 +CPD-23885 InChI InChI=1S/C42H70N2O30/c1-10-21(51)26(56)28(58)39(64-10)72-33-20(44-13(4)49)38(68-16(7-46)24(33)54)63-9-18-25(55)36(66-14(5)50)31(61)42(70-18)74-35-22(52)11(2)65-41(30(35)60)73-34-19(43-12(3)48)37(62)67-17(8-47)32(34)71-40-29(59)27(57)23(53)15(6-45)69-40/h10-11,15-42,45-47,51-62H,6-9H2,1-5H3,(H,43,48)(H,44,49)/p-2/t10-,11-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+/m0/s1 C42H68N2O30 -2 Marvin 26.1 7 2026-09-18 +CPD-23885 InChIKey CNPRDONARPBIKA-DHEKXJRNSA-L Marvin 26.1 7 2026-09-18 +CPD-23886 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23886 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23886 InChIKey WZXSCLOEBAZOTJ-APQXPQQTSA-K Marvin 26.1 7 2026-09-18 +CPD-23887 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23887 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23887 InChIKey MCHXEAJGYJVKIO-KTJDKCKJSA-K Marvin 26.1 7 2026-09-18 +CPD-23888 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23888 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(70(91)65(49-86)101-78)105-80-77(73(94)69(90)63(47-84)103-80)107-81-76(72(93)68(89)64(48-85)104-81)106-79-74(95)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23888 InChIKey GZRRFGKRKAJNNZ-LHCVABMASA-K Marvin 26.1 7 2026-09-18 +CPD-23889 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-23889 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-20(15(36)10(5-31)42-23(11)41)46-25-22(18(39)14(35)8(3-29)44-25)48-26-21(17(38)13(34)9(4-30)45-26)47-24-19(40)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +CPD-23889 InChIKey SKPJUNOTTXNFEX-BBWYHYPRSA-M Marvin 26.1 7 2026-09-18 +CPD-23890 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23890 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-24(17(43)11(5-37)51-28(13)50)56-32-27(25(18(44)12(6-38)55-32)57-29-22(48)19(45)14(40)8(2-34)52-29)59-31-26(21(47)16(42)10(4-36)54-31)58-30-23(49)20(46)15(41)9(3-35)53-30/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31-,32+/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23890 InChIKey PABWHNBYOHQNGR-UQQHLPAKSA-M Marvin 26.1 7 2026-09-18 +CPD-23891 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23891 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71+,72-,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23891 InChIKey PGOLTABEHJUOKW-IRTJAXBVSA-K Marvin 26.1 7 2026-09-18 +CPD-23892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23892 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(71(93)65(48-87)105-81)109-82-75(97)74(96)77(67(50-89)107-82)108-83-76(98)79(72(94)66(49-88)106-83)110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77+,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23892 InChIKey SWPJAOJNEOJQBN-ROYHWACGSA-J Marvin 26.1 7 2026-09-18 +CPD-23893 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H]4N=C(C)[O-])[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23893 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)85(77(105)69(50-97)118-89)123-90-81(109)80(108)83(71(52-99)120-90)121-91-82(110)86(78(106)70(51-98)119-91)124-88-73(93-65(14)101)84(76(104)68(49-96)117-88)122-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83+,84-,85-,86+,87-,88+,89-,90+,91-/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23893 InChIKey POVKLUAEPGQLOP-NQFLUQNKSA-I Marvin 26.1 7 2026-09-18 +CPD-23894 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-23894 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)63-30-19(39-11(3)47)34(59-14(6-42)22(30)50)65-31-23(51)15(7-43)60-36(27(31)55)62-28-16(8-44)61-35(26(54)25(28)53)64-29-18(38-10(2)46)32(56)57-13(5-41)21(29)49/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-23894 InChIKey BZCSVBKHOFRTIR-ZDYDIQCKSA-K Marvin 26.1 7 2026-09-18 +CPD-23896 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23896 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-28(17(45)12(4-38)55-30(15)53)61-34-23(51)20(48)26(59-34)11(44)7-54-31-16(36-9(2)42)29(18(46)13(5-39)56-31)62-32-24(52)21(49)27(14(6-40)57-32)60-33-22(50)19(47)25(58-33)10(43)3-37/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23896 InChIKey DTYLRJAFSGJRRX-MKAJGMTRSA-L Marvin 26.1 7 2026-09-18 +CPD-23897 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23897 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23897 InChIKey WEOMLABQFSVBKP-AGYUAXGUSA-K Marvin 26.1 7 2026-09-18 +CPD-23898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C80H130NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23898 InChI 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@@H](O)[C@H](NC(C)=O)[C@@H](C)O[C@@H]4O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](NC(C)=O)[C@@H](O[C@H]7[C@@H](O)[C@H](NC(C)=O)[C@@H](C)O[C@@H]7O[C@@H]7[C@H](O)[C@H](C)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]9[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@@H]9O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)O[C@@H]8CO)[C@H]7O)O[C@H](CO)[C@@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)O[C@@H]5CO)[C@H]4O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O[*])[C@@H]1O C157H257N6O76P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23916 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23916 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23916 InChIKey PGOLTABEHJUOKW-WOOXDRRYSA-K Marvin 26.1 7 2026-09-18 +CPD-23917 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23917 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-79(110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80)76(98)77(67(50-89)107-83)108-82-75(97)74(96)71(93)65(48-87)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75-,76+,77-,78-,79-,80+,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23917 InChIKey VAWVKHBARPOXRR-XZZKPLRESA-J Marvin 26.1 7 2026-09-18 +CPD-23918 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23918 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-112-124(108,109)123-125(110,111)122-86-71(91-64(14)98)83(74(101)67(49-94)114-86)120-89-84(121-85-70(90-63(13)97)75(102)72(99)65(47-92)113-85)80(107)82(69(51-96)117-89)119-88-79(106)77(104)81(68(50-95)116-88)118-87-78(105)76(103)73(100)66(48-93)115-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-96,99-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,97)(H,91,98)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81+,82-,83-,84-,85+,86-,87+,88+,89+/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23918 InChIKey FVLUMGNKHORNGW-FTVCJHJSSA-J Marvin 26.1 7 2026-09-18 +CPD-23919 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23919 InChI InChI=1S/C34H58N2O26/c1-8(42)35-15-20(47)17(44)10(3-37)55-31(15)62-29-25(52)27(14(7-41)58-34(29)61-28-16(36-9(2)43)30(53)54-12(5-39)19(28)46)60-33-24(51)22(49)26(13(6-40)57-33)59-32-23(50)21(48)18(45)11(4-38)56-32/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23919 InChIKey MBUKHIOANFZSMX-LUWMPPSQSA-L Marvin 26.1 7 2026-09-18 +CPD-23922 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@@H]1O C83H134N2O25P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23922 InChI InChI=1S/C83H138N2O25P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-101-111(97,98)110-112(99,100)109-80-69(85-65(16)89)77(72(92)66(49-86)104-80)106-82-75(95)78(71(91)63(14)103-82)107-83-76(96)79(73(93)67(50-87)105-83)108-81-74(94)68(84-64(15)88)70(90)62(13)102-81/h27,29,31,33,35,37,39,41,43,45,47,62-63,66-83,86-87,90-96H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,84,88)(H,85,89)(H,97,98)(H,99,100)/p-4/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,63+,66-,67-,68+,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79+,80-,81-,82+,83-/m1/s1 C83H134N2O25P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23922 InChIKey FBHOIKDVUQEQAE-WMNGSFMLSA-J Marvin 26.1 7 2026-09-18 +CPD-23923 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@@H]1O C28H46N2O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23923 InChI InChI=1S/C28H48N2O19/c1-7-15(35)13(29-9(3)33)19(39)26(43-7)49-24-18(38)12(6-32)46-28(21(24)41)48-23-16(36)8(2)44-27(20(23)40)47-22-14(30-10(4)34)25(42)45-11(5-31)17(22)37/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/p-2/t7-,8+,11-,12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28-/m1/s1 C28H46N2O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23923 InChIKey FCDDQNVXKVIZSW-DXCXBHKHSA-L Marvin 26.1 7 2026-09-18 +CPD-23924 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23924 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23924 InChIKey PGOLTABEHJUOKW-BHNODJTNSA-K Marvin 26.1 7 2026-09-18 +CPD-23925 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23925 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(71(93)65(48-87)105-81)109-82-75(97)74(96)77(67(50-89)107-82)108-83-76(98)79(72(94)66(49-88)106-83)110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23925 InChIKey SWPJAOJNEOJQBN-BKCRITIRSA-J Marvin 26.1 7 2026-09-18 +CPD-23926 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23926 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)84(77(105)69(50-97)118-89)122-90-82(110)81(109)83(71(52-99)120-90)121-91-86(124-88-73(93-65(14)101)80(108)76(104)68(49-96)117-88)85(78(106)70(51-98)119-91)123-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88+,89-,90+,91+/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23926 InChIKey RPISQUPMDJCRLH-VUCPSBFNSA-I Marvin 26.1 7 2026-09-18 +CPD-23927 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-23927 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)64-30-23(51)15(7-43)60-36(31(30)65-34-18(38-10(2)46)25(53)21(49)13(5-41)59-34)62-28-16(8-44)61-35(27(55)26(28)54)63-29-19(39-11(3)47)32(56)57-14(6-42)22(29)50/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36+/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 +CPD-23927 InChIKey VUTDKYWSYAMKOW-INUBITIASA-K Marvin 26.1 7 2026-09-18 +CPD-23928 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23928 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23928 InChIKey WZXSCLOEBAZOTJ-HZFBXXDFSA-K Marvin 26.1 7 2026-09-18 +CPD-23929 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23929 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)72(66(81)62(47-77)92-73)95-75-70(85)68(83)71(63(48-78)93-75)94-74-69(84)67(82)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23929 InChIKey HAGLKIHFERIESA-YDVUDBDSSA-K Marvin 26.1 7 2026-09-18 +CPD-23930 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23930 InChI InChI=1S/C81H135NO25P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-98-108(94,95)107-109(96,97)106-78-66(82-63(15)85)76(69(88)64(48-83)101-78)104-80-74(93)72(91)75(65(49-84)102-80)103-81-77(71(90)68(87)62(14)100-81)105-79-73(92)70(89)67(86)61(13)99-79/h26,28,30,32,34,36,38,40,42,44,46,61-62,64-81,83-84,86-93H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,82,85)(H,94,95)(H,96,97)/p-3/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,62-,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 +CPD-23930 InChIKey WSDOEJSAVAGWPP-KVMRMXEDSA-K Marvin 26.1 7 2026-09-18 +CPD-23931 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23931 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-110-122(106,107)121-123(108,109)120-86-71(91-66(16)96)82(75(100)68(50-93)114-86)117-87-80(105)79(104)81(69(51-94)115-87)116-88-84(78(103)73(98)63(13)111-88)119-89-83(77(102)72(97)64(14)112-89)118-85-70(90-65(15)95)76(101)74(99)67(49-92)113-85/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-94,97-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88-,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23931 InChIKey SUHFZWQPUMGVLI-JJXJIMKSSA-J Marvin 26.1 7 2026-09-18 +CPD-23932 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23932 InChI InChI=1S/C34H58N2O24/c1-8-18(43)23(48)29(60-34-28(22(47)17(42)9(2)53-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31)33(52-8)57-26-14(7-39)56-32(25(50)24(26)49)58-27-16(36-11(4)41)30(51)54-13(6-38)20(27)45/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/p-2/t8-,9-,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 +CPD-23932 InChIKey XBZXWWZHXYMSSM-GMYMSNOASA-L Marvin 26.1 7 2026-09-18 +CPD-23933 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23933 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69+,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23933 InChIKey SOBKYJIPTAAVSB-GWVNOCLOSA-J Marvin 26.1 7 2026-09-18 +CPD-23934 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23934 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)79(71(93)65(48-87)104-81)110-80-68(84-62(13)90)72(94)77(66(49-88)106-80)108-83-76(98)74(96)78(67(50-89)107-83)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23934 InChIKey LPKJLYHMBDPCQB-DURXXBNISA-J Marvin 26.1 7 2026-09-18 +CPD-23935 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23935 InChI InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-114-126(110,111)125-127(112,113)124-88-74(94-67(16)101)86(76(103)68(49-95)116-88)123-87-73(93-66(15)100)77(104)83(69(50-96)117-87)120-90-81(108)80(107)85(71(52-98)118-90)122-91-82(109)79(106)84(70(51-97)119-91)121-89-78(105)72(92-65(14)99)75(102)64(13)115-89/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-98,102-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,99)(H,93,100)(H,94,101)(H,110,111)(H,112,113)/p-5/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68-,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91+/m1/s1 C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 +CPD-23935 InChIKey BHWLQURQQJXLGB-CHDFRWRYSA-I Marvin 26.1 7 2026-09-18 +CPD-23937 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 +CPD-23937 InChI InChI=1S/C36H61N3O25/c1-9-20(47)17(37-10(2)44)23(50)34(56-9)62-29-15(7-42)60-36(27(54)24(29)51)63-30-16(8-43)59-35(26(53)25(30)52)61-28-14(6-41)58-33(18(22(28)49)38-11(3)45)64-31-19(39-12(4)46)32(55)57-13(5-40)21(31)48/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/p-3/t9-,13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+/m1/s1 C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 +CPD-23937 InChIKey UYBDCOUMDIUPKH-OKLGANKHSA-K Marvin 26.1 7 2026-09-18 +CPD-23938 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23938 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23938 InChIKey SOBKYJIPTAAVSB-JCJYYCAASA-J Marvin 26.1 7 2026-09-18 +CPD-23939 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23939 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-104-113(99,100)112-114(101,102)111-81-69(85-63(14)90)79(72(93)65(48-87)105-81)110-80-68(84-62(13)89)73(94)78(66(49-88)107-80)109-83-77(98)75(96)71(92)67(108-83)50-103-82-76(97)74(95)70(91)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74+,75+,76-,77-,78+,79-,80-,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23939 InChIKey ISPYSPUGQHDMHM-VGOZURAYSA-J Marvin 26.1 7 2026-09-18 +CPD-23940 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23940 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-70(90-63(13)96)83(75(101)67(49-94)114-86)120-85-71(91-64(14)97)84(121-88-80(106)77(103)73(99)66(48-93)116-88)82(68(50-95)117-85)119-89-81(107)78(104)74(100)69(118-89)51-112-87-79(105)76(102)72(98)65(47-92)115-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,77+,78+,79-,80-,81-,82+,83-,84-,85-,86-,87+,88+,89-/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23940 InChIKey LXGKCFFCRGEDOO-ZWSUVSAGSA-J Marvin 26.1 7 2026-09-18 +CPD-23941 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23941 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-28(20(46)12(5-39)55-30(15)53)61-31-16(36-9(2)42)29(62-33-25(51)22(48)18(44)11(4-38)57-33)27(13(6-40)58-31)60-34-26(52)23(49)19(45)14(59-34)7-54-32-24(50)21(47)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34-/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 +CPD-23941 InChIKey HOLBBZGCTBNZBV-LAKBLVNWSA-L Marvin 26.1 7 2026-09-18 +CPD-23942 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23942 InChI InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-116-127(110,111)126-128(112,113)125-88-72(92-64(13)97)85(77(103)71(120-88)51-114-66(15)99)123-87-73(93-65(14)98)86(124-90-82(108)79(105)75(101)68(49-95)118-90)84(69(50-96)119-87)122-91-83(109)80(106)76(102)70(121-91)52-115-89-81(107)78(104)74(100)67(48-94)117-89/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-96,100-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,97)(H,93,98)(H,110,111)(H,112,113)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,91-/m1/s1 C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 +CPD-23942 InChIKey UPZNEIAACJQPOG-KUHOKMPFSA-J Marvin 26.1 7 2026-09-18 +CPD-23943 SMILE CC(=O)OC[C@H]1O[C@@H](O)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1O C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 +CPD-23943 InChI InChI=1S/C36H60N2O27/c1-9(42)37-17-30(22(48)16(58-32(17)55)7-56-11(3)44)64-33-18(38-10(2)43)31(65-35-27(53)24(50)20(46)13(5-40)60-35)29(14(6-41)61-33)63-36-28(54)25(51)21(47)15(62-36)8-57-34-26(52)23(49)19(45)12(4-39)59-34/h12-36,39-41,45-55H,4-8H2,1-3H3,(H,37,42)(H,38,43)/p-2/t12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-/m1/s1 C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 +CPD-23943 InChIKey KDIQHUBMBFWLND-ZTICEOSSSA-L Marvin 26.1 7 2026-09-18 +CPD-23944 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23944 InChI InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-63(74)65(60(71)59(45-69)80-67)82-66-62(73)61(72)64(81-66)58(70)44-68/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60+,61-,62-,63-,64+,65+,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23944 InChIKey PUWCPCUUPJPAMM-CIGVAZCKSA-L Marvin 26.1 7 2026-09-18 +CPD-23945 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2OC(C)=O)[C@H]1O C69H112O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23945 InChI InChI=1S/C69H114O18P2/c1-14-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)47-81-88(77,78)87-89(79,80)86-68-64(76)66(62(74)61(46-71)83-68)85-69-67(82-59(13)72)63(75)65(84-69)60(73)45-70/h14,26,28,30,32,34,36,38,40,42,44,60-71,73-76H,15-25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,77,78)(H,79,80)/p-2/b48-14-,49-26-,50-28-,51-30-,52-32-,53-34-,54-36-,55-38-,56-40+,57-42+,58-44+/t60-,61-,62+,63+,64-,65+,66+,67-,68-,69+/m1/s1 C69H112O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-23945 InChIKey OCHRCEURIWZTQP-OODKHVCSSA-L Marvin 26.1 7 2026-09-18 +CPD-23946 SMILE CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)O[C@@H]([C@H](O)CO)[C@@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-18 +CPD-23946 InChI InChI=1S/C14H24O12/c1-4(17)23-12-8(20)10(5(18)2-15)25-14(12)26-11-7(19)6(3-16)24-13(22)9(11)21/h5-16,18-22H,2-3H2,1H3/t5-,6-,7+,8+,9-,10+,11+,12-,13+,14+/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-18 +CPD-23946 InChIKey YWSNBYQFMGNDND-XSYIBMGTSA-N Marvin 26.1 7 2026-09-18 +CPD-23947 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C42H68N3O31 -3 Marvin 26.1 7 2026-09-18 +CPD-23947 InChI InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)22(54)13(4-46)68-38(19)76-36-32(64)42(72-17(8-50)33(36)73-41-31(63)29(61)24(56)15(6-48)71-41)75-35-21(45-12(3)53)39(69-16(7-49)25(35)57)74-34-20(44-11(2)52)37(65)67-18(26(34)58)9-66-40-30(62)28(60)23(55)14(5-47)70-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/p-3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+,39-,40+,41-,42+/m1/s1 C42H68N3O31 -3 Marvin 26.1 7 2026-09-18 +CPD-23947 InChIKey CCIKUZFDQDMCGZ-OZSMAUKYSA-K Marvin 26.1 7 2026-09-18 +CPD-23948 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@@H]1O C31H48N4O19 -2 Marvin 26.1 7 2026-09-18 +CPD-23948 InChI 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InChI=1S/C32H55NO26/c1-7(39)33-13-25(17(43)11(5-37)51-28(13)50)57-31-26(20(46)16(42)10(4-36)54-31)59-32-27(58-30-22(48)19(45)15(41)9(3-35)53-30)23(49)24(12(6-38)55-32)56-29-21(47)18(44)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 +CPD-23953 InChIKey JGBICVMXJIVCNF-COWUVLJISA-M Marvin 26.1 7 2026-09-18 +CPD-23955 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-23955 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14,16-18,24H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 +CPD-23955 InChIKey UUOHXXXJRQGPLC-JJFNZWTKSA-N Marvin 26.1 7 2026-09-18 +CPD-23956 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O3 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)/p-11/t48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1 C85H112N21O20 -11 Marvin 26.1 7 2026-09-18 +CPD-23969 InChIKey XJFQCYIFOWHHFN-PLKCGDGVSA-C Marvin 26.1 7 2026-09-18 +CPD-23970 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CO)C([O-])=O C23H33N4O7 -3 Marvin 26.1 7 2026-09-18 +CPD-23970 InChI InChI=1S/C23H36N4O7/c1-12(2)9-16(24)20(30)27-19(13(3)4)22(32)25-17(10-14-5-7-15(29)8-6-14)21(31)26-18(11-28)23(33)34/h5-8,12-13,16-19,28-29H,9-11,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,33,34)/p-3/t16-,17-,18-,19-/m0/s1 C23H33N4O7 -3 Marvin 26.1 7 2026-09-18 +CPD-23970 InChIKey HKDOZVOUSXCZJS-VJANTYMQSA-K Marvin 26.1 7 2026-09-18 +CPD-23971 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-23971 InChI InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/p-6/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD-23971 InChIKey LJXGOQOPNPFXFT-JWRYNVNRSA-H Marvin 26.1 7 2026-09-18 +CPD-23973 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C46H62N12O9 -4 Marvin 26.1 7 2026-09-18 +CPD-23973 InChI InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/p-4/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 C46H62N12O9 -4 Marvin 26.1 7 2026-09-18 +CPD-23973 InChIKey QMMRCKSBBNJCMR-KMZPNFOHSA-J Marvin 26.1 7 2026-09-18 +CPD-23974 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]([NH3+])C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C40H50N8O8 -4 Marvin 26.1 7 2026-09-18 +CPD-23974 InChI InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/p-4/t24-,29-,30-,31-,32-,33-,34-/m0/s1 C40H50N8O8 -4 Marvin 26.1 7 2026-09-18 +CPD-23974 InChIKey QSBGWDDCOJYQGY-KOQODJNWSA-J Marvin 26.1 7 2026-09-18 +CPD-23975 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=O C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 +CPD-23975 InChI InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/p-4/t16-,19-,20-,21-,23-,24-/m0/s1 C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 +CPD-23975 InChIKey UVPBVMCAVNABKX-GXYVSGTKSA-J Marvin 26.1 7 2026-09-18 +CPD-23976 SMILE CC(C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N C24H35N8O7 -3 Marvin 26.1 7 2026-09-18 +CPD-23976 InChI InChI=1S/C24H38N8O7/c1-12(2)19(23(39)31-17(20(26)36)10-13-5-7-14(33)8-6-13)32-22(38)16(4-3-9-29-24(27)28)30-21(37)15(25)11-18(34)35/h5-8,12,15-17,19,33H,3-4,9-11,25H2,1-2H3,(H2,26,36)(H,30,37)(H,31,39)(H,32,38)(H,34,35)(H4,27,28,29)/p-3/t15-,16-,17-,19-/m0/s1 C24H35N8O7 -3 Marvin 26.1 7 2026-09-18 +CPD-23976 InChIKey PNJPZQRYITVNSV-DWRORGKVSA-K Marvin 26.1 7 2026-09-18 +CPD-23979 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-23979 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-17,21H,4-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +CPD-23979 InChIKey SEDRVEWTPRTLOZ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 +CPD-23981 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +CPD-23981 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +CPD-23981 InChIKey WTARMSKPYZJSQR-ZJVZNLSDSA-P Marvin 26.1 7 2026-09-18 +CPD-23982 SMILE O[C@@H]([C@@H](COP([O-])([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C11H10Cl2N2O8P -3 Marvin 26.1 7 2026-09-18 +CPD-23982 InChI InChI=1S/C11H13Cl2N2O8P/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H2,20,21,22)/p-3/t8-,9-/m1/s1 C11H10Cl2N2O8P -3 Marvin 26.1 7 2026-09-18 +CPD-23982 InChIKey DQIDFXPMIXJPFC-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 +CPD-23983 SMILE NC(=[NH2+])NCCSC(CC([O-])=O)C([O-])=O C7H12N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-23983 InChI InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/p-1 C7H12N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-23983 InChIKey VKVCLXDFOQQABP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-23984 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-23984 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13-,14-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-23984 InChIKey RSQKILYTRHKUIJ-HZGXJFKTSA-N Marvin 26.1 7 2026-09-18 +CPD-23985 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-23985 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-23985 InChIKey VRHVOUYZPKSINF-XNTXBEAUSA-N Marvin 26.1 7 2026-09-18 +CPD-23986 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-23986 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13-,14-,15-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-23986 InChIKey FZEAQJIXYCPBLD-NYNCOMEHSA-N Marvin 26.1 7 2026-09-18 +CPD-23987 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-23987 InChI InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +CPD-23987 InChIKey WARJRVLSUJRZKT-QHTZCDKYSA-N Marvin 26.1 7 2026-09-18 +CPD-23989 SMILE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23989 InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-23989 InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +CPD-23990 SMILE CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C C22H34O7 0 Marvin 26.1 7 2026-09-18 +CPD-23990 InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 C22H34O7 0 Marvin 26.1 7 2026-09-18 +CPD-23990 InChIKey OHCQJHSOBUTRHG-KGGHGJDLSA-N Marvin 26.1 7 2026-09-18 +CPD-23991 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-23991 InChI InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H28O4 0 Marvin 26.1 7 2026-09-18 +CPD-23991 InChIKey FUFLCEKSBBHCMO-KJQYFISQSA-N Marvin 26.1 7 2026-09-18 +CPD-23992 SMILE CC(C)(C)N=C([O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C C23H35N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23992 InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/p-1/t14-,15-,16-,17+,18+,22-,23+/m0/s1 C23H35N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-23992 InChIKey DBEPLOCGEIEOCV-WSBQPABSSA-M Marvin 26.1 7 2026-09-18 +CPD-23995 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1OC C17H23NO2 0 Marvin 26.1 7 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InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)83(75(106)68(50-99)119-88)125-91-85(79(110)73(104)66(48-97)122-91)127-92-86(80(111)74(105)67(49-98)123-92)128-93-87(129-90-82(113)78(109)72(103)65(47-96)121-90)84(76(107)69(51-100)124-93)126-89-81(112)77(108)71(102)64(46-95)120-89/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82+,83-,84+,85+,86+,87+,88-,89-,90+,91+,92-,93-/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24026 InChIKey CGJLWOVQKCZITD-HLEQYFDESA-K Marvin 26.1 7 2026-09-18 +CPD-24027 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24027 InChI InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)83(75(106)68(50-99)119-88)125-93-87(84(76(107)69(51-100)124-93)126-89-81(112)77(108)71(102)64(46-95)120-89)129-92-86(80(111)74(105)67(49-98)123-92)128-91-85(79(110)73(104)66(48-97)122-91)127-90-82(113)78(109)72(103)65(47-96)121-90/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82+,83-,84+,85+,86+,87+,88-,89-,90+,91-,92-,93+/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24027 InChIKey WARFYSNFGNWDKE-RXODVPMRSA-K Marvin 26.1 7 2026-09-18 +CPD-24028 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O C133H218N3O67P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24030 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24030 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-110-121(105,106)120-122(107,108)119-83-68(88-62(13)93)80(73(98)67(115-83)50-109-84-78(103)74(99)69(94)63(46-89)111-84)116-86-82(77(102)72(97)65(48-91)113-86)118-87-81(76(101)71(96)66(49-92)114-87)117-85-79(104)75(100)70(95)64(47-90)112-85/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-92,94-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,93)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85-,86+,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24030 InChIKey GQDBESWTTLXSQX-KHDFYYRJSA-K Marvin 26.1 7 2026-09-18 +CPD-24031 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24031 InChI InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)84(74(105)67(49-98)119-88)126-93-87(85(75(106)68(50-99)123-93)127-90-80(111)77(108)72(103)65(47-96)121-90)129-92-86(128-91-81(112)78(109)73(104)66(48-97)122-91)82(113)83(69(51-100)124-92)125-89-79(110)76(107)71(102)64(46-95)120-89/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81+,82+,83-,84-,85+,86+,87+,88-,89-,90-,91-,92-,93+/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24031 InChIKey PHNUJWPLEDFWPU-ADWBOYMOSA-K Marvin 26.1 7 2026-09-18 +CPD-24032 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O C133H218N3O67P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24033 SMILE Oc1cc(nc(O)c1CCC(=O)C([O-])=O)C([O-])=O C10H7NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-24033 InChI InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H7NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-24033 InChIKey VWBAKCRPXQBUFQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-24034 SMILE Oc1cc(nc(O)c1CCC=O)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24034 InChI InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24034 InChIKey KJVDAGWOPCLJNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24035 SMILE Oc1cc(nc(O)c1CCC([O-])=O)C([O-])=O C9H7NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-24035 InChI InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C9H7NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-24035 InChIKey MEACACCQPBWCOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-24036 SMILE CC(C([O-])=O)c1ccc(O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24036 InChI InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24036 InChIKey ZHMMPVANGNPCBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24037 SMILE COc1ccc(O)cc1CC([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24037 InChI InChI=1S/C9H10O4/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24037 InChIKey ZREVOCWJAAKHMR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24038 SMILE Oc1ccc(OCC([O-])=O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24038 InChI InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24038 InChIKey PKGWLCZTTHWKIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24040 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24040 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-71(91-64(14)97)84(73(101)68(49-94)115-86)121-89-78(106)75(103)81(118-89)66(99)51-112-85-70(90-63(13)96)83(72(100)67(48-93)114-85)120-87-79(107)76(104)82(69(50-95)116-87)119-88-77(105)74(102)80(117-88)65(98)47-92/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83-,84-,85-,86-,87-,88-,89+/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24040 InChIKey KBYMMTCHYJQPDY-QIZSETINSA-J Marvin 26.1 7 2026-09-18 +CPD-24041 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O[C@H]8O[C@@H]([C@H](O)CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H]([C@H](O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@H](O[C@H]%11O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O[*])[C@@H]9NC(C)=O)[C@H](O)[C@H]8O)[C@H]7NC(C)=O)[C@@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O C157H257N6O82P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24043 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24043 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)80(72(98)66(49-92)110-83)116-86-81(75(101)71(97)65(48-91)113-86)118-87-82(117-85-77(103)74(100)70(96)64(47-90)112-85)78(104)79(67(50-93)114-87)115-84-76(102)73(99)69(95)63(46-89)111-84/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77+,78+,79-,80-,81+,82+,83-,84-,85-,86+,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24043 InChIKey JQYHLXLUIFIYBQ-VFBDOSODSA-K Marvin 26.1 7 2026-09-18 +CPD-24044 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[*])[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H]1NC(C)=O C151H248N3O82P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24045 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24045 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(73-62(15)76)69(67(78)63(48-74)86-71)87-70-64(72-61(14)75)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66+,67+,68-,69+,70-,71+/m0/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24045 InChIKey CHXLNLTWVUVWTA-HUXRSDHRSA-J Marvin 26.1 7 2026-09-18 +CPD-24046 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24046 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(70(86)65(49-81)95-76)97-75-66(78-62(14)82)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-80)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]5O[C@@H]5[C@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6NC(C)=O)[C@H]5NC(C)=O)[C@@H]4NC(C)=O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[*])[C@@H]1O C121H197N6O49P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24051 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O[C@H]8O[C@H](CO)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@]%11(C[C@H](O[C@H]%12O[C@H](CO)[C@H](O[*])[C@H](O)[C@H]%12O)[C@@H](NC(C)=O)[C@@H](O%11)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]%10O)[C@H]9NC(C)=O)[C@H](O)[C@H]8O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O C160H248N6O82P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24052 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C90H141N2O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24052 InChI InChI=1S/C90H146N2O32P2/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-114-125(109,110)124-126(111,112)123-86-75(92-66(14)97)83(77(102)72(51-94)117-86)120-88-81(106)85(78(103)73(52-95)119-88)122-90(89(107)108)49-70(116-87-80(105)79(104)76(101)71(50-93)118-87)74(91-65(13)96)84(121-90)82(115-68(16)99)69(100)53-113-67(15)98/h27,29,31,33,35,37,39,41,43,45,47,69-88,93-95,100-106H,17-26,28,30,32,34,36,38,40,42,44,46,48-53H2,1-16H3,(H,91,96)(H,92,97)(H,107,108)(H,109,110)(H,111,112)/p-5/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t69-,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86-,87+,88+,90+/m1/s1 C90H141N2O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24052 InChIKey WUHDKSYDQDOTNO-VSBYEZPISA-I Marvin 26.1 7 2026-09-18 +CPD-24054 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24054 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76-,77+,78-,80-/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24054 InChIKey HFKRYYSKLDIQPY-QYCCWHLRSA-I Marvin 26.1 7 2026-09-18 +CPD-24055 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24055 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)78(74(99)68(50-91)110-82)113-84-81(114-83-77(102)76(101)73(98)67(49-90)111-83)80(75(100)69(51-92)112-84)116-86(85(103)104)47-65(95)70(87-63(13)93)79(115-86)72(97)66(96)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76-,77+,78+,79+,80-,81+,82+,83+,84-,86-/m0/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24055 InChIKey JLGWYECIFZCYQR-YIWXFFRISA-I Marvin 26.1 7 2026-09-18 +CPD-24056 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 +CPD-24056 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-20(45)14(7-37)53-29(26(25)55-28-22(47)21(46)18(43)12(5-35)52-28)54-23-16(33-9(2)39)27(48)51-13(6-36)19(23)44/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,31-/m0/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 +CPD-24056 InChIKey YKPOWGRXGQIXHG-ZQFMUSCRSA-K Marvin 26.1 7 2026-09-18 +CPD-24057 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24057 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72+,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24057 InChIKey WEOMLABQFSVBKP-VXBFBJBMSA-K Marvin 26.1 7 2026-09-18 +CPD-24058 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24058 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)76(69(89)63(47-84)102-78)106-81-75(95)77(70(90)64(48-85)104-81)107-80-74(94)72(92)68(88)65(105-80)49-100-79-73(93)71(91)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67+,68-,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24058 InChIKey KELKYVRCOVHNPE-DLQIKANUSA-K Marvin 26.1 7 2026-09-18 +CPD-24059 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C92H147N2O35P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24059 InChI InChI=1S/C92H152N2O35P2/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-120-130(114,115)129-131(116,117)128-87-73(94-65(14)99)84(77(105)68(49-96)121-87)125-90-83(111)86(78(106)69(50-97)122-90)126-89-82(110)80(108)75(103)70(124-89)51-118-88-81(109)79(107)76(104)71(123-88)52-119-92(91(112)113)47-66(100)72(93-64(13)98)85(127-92)74(102)67(101)48-95/h25,27,29,31,33,35,37,39,41,43,45,66-90,95-97,100-111H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,93,98)(H,94,99)(H,112,113)(H,114,115)(H,116,117)/p-5/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86-,87+,88+,89-,90-,92+/m0/s1 C92H147N2O35P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24059 InChIKey AHFHHPRROMABJU-FLDUOTLOSA-I Marvin 26.1 7 2026-09-18 +CPD-24060 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@@H](COC(C)=O)OC(C)=O)C([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C96H151N2O37P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24060 InChI InChI=1S/C96H156N2O37P2/c1-55(2)27-17-28-56(3)29-18-30-57(4)31-19-32-58(5)33-20-34-59(6)35-21-36-60(7)37-22-38-61(8)39-23-40-62(9)41-24-42-63(10)43-25-44-64(11)45-26-46-65(12)47-48-125-136(118,119)135-137(120,121)134-91-77(98-67(14)102)88(80(108)71(50-99)127-91)131-94-87(115)90(81(109)72(51-100)128-94)132-93-86(114)84(112)78(106)73(130-93)53-123-92-85(113)83(111)79(107)75(129-92)54-124-96(95(116)117)49-70(105)76(97-66(13)101)89(133-96)82(110)74(126-69(16)104)52-122-68(15)103/h27,29,31,33,35,37,39,41,43,45,47,70-94,99-100,105-115H,17-26,28,30,32,34,36,38,40,42,44,46,48-54H2,1-16H3,(H,97,101)(H,98,102)(H,116,117)(H,118,119)(H,120,121)/p-5/b56-29+,57-31+,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-/t70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82+,83-,84-,85+,86+,87+,88+,89+,90-,91+,92+,93-,94-,96+/m0/s1 C96H151N2O37P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24060 InChIKey HNCSDQANAAQKSG-OBXOBBDYSA-I Marvin 26.1 7 2026-09-18 +CPD-24061 SMILE CC(=O)OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O[C@@](C[C@H](O)[C@H]1N=C(C)[O-])(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O C41H63N2O31 -3 Marvin 26.1 7 2026-09-18 +CPD-24061 InChI InChI=1S/C41H66N2O31/c1-11(46)42-21-15(50)5-41(40(62)63,74-34(21)27(55)19(67-14(4)49)8-64-13(3)48)66-10-20-24(52)28(56)30(58)37(70-20)65-9-18-23(51)29(57)31(59)38(71-18)73-35-26(54)17(7-45)69-39(32(35)60)72-33-22(43-12(2)47)36(61)68-16(6-44)25(33)53/h15-39,44-45,50-61H,5-10H2,1-4H3,(H,42,46)(H,43,47)(H,62,63)/p-3/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,41+/m0/s1 C41H63N2O31 -3 Marvin 26.1 7 2026-09-18 +CPD-24061 InChIKey LSWBQLVGCDEFMU-PJXWSUCLSA-K Marvin 26.1 7 2026-09-18 +CPD-24062 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24062 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,80-/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24062 InChIKey HFKRYYSKLDIQPY-ARONRXPDSA-I Marvin 26.1 7 2026-09-18 +CPD-24063 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24063 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)78(74(99)68(50-91)110-82)113-84-81(114-83-77(102)76(101)73(98)67(49-90)111-83)80(75(100)69(51-92)112-84)116-86(85(103)104)47-65(95)70(87-63(13)93)79(115-86)72(97)66(96)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75+,76-,77+,78+,79+,80-,81+,82+,83+,84-,86-/m0/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24063 InChIKey JLGWYECIFZCYQR-ZAKRQNIISA-I Marvin 26.1 7 2026-09-18 +CPD-24064 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 +CPD-24064 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-20(45)14(7-37)53-29(26(25)55-28-22(47)21(46)18(43)12(5-35)52-28)54-23-16(33-9(2)39)27(48)51-13(6-36)19(23)44/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,31-/m0/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 +CPD-24064 InChIKey YKPOWGRXGQIXHG-IPQGSARCSA-K Marvin 26.1 7 2026-09-18 +CPD-24065 SMILE COC1=C(C)C(=O)c2c(O)c(CC=C(C)C)c(O)cc2C1=O C17H18O5 0 Marvin 26.1 7 2026-09-18 +CPD-24065 InChI InChI=1S/C17H18O5/c1-8(2)5-6-10-12(18)7-11-13(15(10)20)14(19)9(3)17(22-4)16(11)21/h5,7,18,20H,6H2,1-4H3 C17H18O5 0 Marvin 26.1 7 2026-09-18 +CPD-24065 InChIKey DZMXLHINHRMDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24066 SMILE [O-][N+](=O)c1c[nH]c(Cl)c1Cl C4H2Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-24066 InChI InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H C4H2Cl2N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-24066 InChIKey CDHAYBUDIPNGGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24067 SMILE [O-]c1c(Cl)cc(Cl)cc1C(=O)c1cc(Cl)c(Cl)[nH]1 C11H4Cl4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24067 InChI InChI=1S/C11H5Cl4NO2/c12-4-1-5(9(17)6(13)2-4)10(18)8-3-7(14)11(15)16-8/h1-3,16-17H/p-1 C11H4Cl4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24067 InChIKey WEZZHODHNYWVJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24068 SMILE O[C@H](c1[n-]c(Cl)c(Cl)c1[N+]([O-])=O)c1cc(Cl)cc(Cl)c1O C11H5Cl4N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24068 InChI InChI=1S/C11H5Cl4N2O4/c12-3-1-4(9(18)5(13)2-3)10(19)7-8(17(20)21)6(14)11(15)16-7/h1-2,10,18-19H/q-1/t10-/m0/s1 C11H5Cl4N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24068 InChIKey GJMGYCRPTPFCHM-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD-24069 SMILE COc1c(Cl)cc(Cl)cc1[C@H](O)c1[nH]c(Cl)c(Cl)c1[N+]([O-])=O C12H8Cl4N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-24069 InChI InChI=1S/C12H8Cl4N2O4/c1-22-11-5(2-4(13)3-6(11)14)10(19)8-9(18(20)21)7(15)12(16)17-8/h2-3,10,17,19H,1H3/t10-/m0/s1 C12H8Cl4N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-24069 InChIKey VVULWSWLJUXPTK-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD-24070 SMILE [O-][N+](=O)c1c(Cl)c(Cl)[nH]c1[C@H]1OCOc2c(Cl)cc(Cl)cc12 C12H6Cl4N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-24070 InChI InChI=1S/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2/t11-/m0/s1 C12H6Cl4N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-24070 InChIKey CUPRKSFMHRXAFA-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +CPD-24071 SMILE Oc1c(Cl)cc(Cl)cc1Cc1[nH]c(Cl)c(Cl)c1[N+]([O-])=O C11H6Cl4N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-24071 InChI InChI=1S/C11H6Cl4N2O3/c12-5-1-4(10(18)6(13)3-5)2-7-9(17(19)20)8(14)11(15)16-7/h1,3,16,18H,2H2 C11H6Cl4N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-24071 InChIKey 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C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24147 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24147 InChIKey WZXSCLOEBAZOTJ-AIXVZFPVSA-K Marvin 26.1 7 2026-09-18 +CPD-24148 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24148 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24148 InChIKey MCHXEAJGYJVKIO-XSECDTJOSA-K Marvin 26.1 7 2026-09-18 +CPD-24149 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24149 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)76(70(90)64(48-85)102-78)106-81-77(73(93)68(88)63(47-84)104-81)107-80-75(95)72(92)69(89)65(105-80)49-100-79-74(94)71(91)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67+,68-,69-,70+,71+,72+,73+,74-,75+,76-,77+,78-,79+,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24149 InChIKey AXYQKKJEEOPKEH-PTLFZLSXSA-K Marvin 26.1 7 2026-09-18 +CPD-24150 SMILE 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InChI=1S/C92H151NO37P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-118-131(113,114)130-132(115,116)129-87-68(93-62(13)98)82(72(102)65(48-96)119-87)125-92-84(74(104)69(99)63(46-94)121-92)127-90-78(108)73(103)71(101)67(123-90)50-117-88-79(109)75(105)81(66(49-97)122-88)124-91-80(110)76(106)83(85(128-91)86(111)112)126-89-77(107)70(100)64(47-95)120-89/h24,26,28,30,32,34,36,38,40,42,44,63-85,87-92,94-97,99-110H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,93,98)(H,111,112)(H,113,114)(H,115,116)/p-4/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75-,76-,77-,78+,79-,80-,81+,82-,83+,84+,85+,87-,88+,89-,90-,91-,92-/m1/s1 C92H147NO37P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24155 InChIKey UXFIBSSPVHSDKU-QMQBKLQHSA-J Marvin 26.1 7 2026-09-18 +CPD-24156 SMILE 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2026-09-18 +CPD-24216 InChIKey JDSNJMWYVRLIJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24217 SMILE CC(C)(O)CC1=CC=CC(=O)C1=O C10H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-24217 InChI InChI=1S/C10H12O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,13H,6H2,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 +CPD-24217 InChIKey SCTUTOLGKHEWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24218 SMILE CC(C)(O)Cc1cccc(O)c1O C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-24218 InChI InChI=1S/C10H14O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,11-13H,6H2,1-2H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-24218 InChIKey YQXXRXLETZYUKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24219 SMILE CC(C)(O)CC(=O)\C=C\C=C(/O)C([O-])=O C10H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24219 InChI InChI=1S/C10H14O5/c1-10(2,15)6-7(11)4-3-5-8(12)9(13)14/h3-5,12,15H,6H2,1-2H3,(H,13,14)/p-1/b4-3+,8-5- C10H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24219 InChIKey BHPBEAQJPLVXFJ-LHOHZTISSA-M Marvin 26.1 7 2026-09-18 +CPD-24224 SMILE Cc1ccc(Nc2ccc3cc(ccc3c2)S([O-])(=O)=O)cc1 C17H14NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-24224 InChI InChI=1S/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)/p-1 C17H14NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-24224 InChIKey VTRBOZNMGVDGHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24225 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +CPD-24225 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6+/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +CPD-24225 InChIKey MSWZFWKMSRAUBD-TVIMKVIFSA-O Marvin 26.1 7 2026-09-18 +CPD-24227 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C77H143N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-24227 InChI InChI=1S/C77H147N2O19P/c1-8-9-10-11-12-13-14-15-16-23-31-38-45-52-68(85)94-63(51-44-37-30-22-18-20-26-33-40-47-59(4)5)55-67(84)79-71-75(97-69(86)54-62(82)50-43-36-29-24-27-34-41-48-60(6)7)73(88)64(56-80)95-76(71)93-57-65-72(87)74(89)70(77(96-65)98-99(90,91)92)78-66(83)53-61(81)49-42-35-28-21-17-19-25-32-39-46-58(2)3/h58-65,70-77,80-82,87-89H,8-57H2,1-7H3,(H,78,83)(H,79,84)(H2,90,91,92)/p-4/t61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H143N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-24227 InChIKey UADBSWOFGAVWDL-FSDYSABGSA-J Marvin 26.1 7 2026-09-18 +CPD-24228 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C78H145N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-24228 InChI InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/p-4/t62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-/m1/s1 C78H145N2O19P -4 Marvin 26.1 7 2026-09-18 +CPD-24228 InChIKey PLELIMGHEDFXFZ-NBRCXRRESA-J Marvin 26.1 7 2026-09-18 +CPD-24229 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C77H142N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD-24229 InChI InChI=1S/C77H148N2O23P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-62(83)53-68(87)99-74-70(78-66(85)51-60(81)47-40-33-26-20-15-17-23-30-37-44-57(2)3)77(102-104(93,94)95)98-65(72(74)89)56-96-76-71(79-67(86)52-61(82)48-41-34-27-21-16-18-24-31-38-45-58(4)5)75(73(64(55-80)97-76)101-103(90,91)92)100-69(88)54-63(84)50-43-36-29-22-25-32-39-46-59(6)7/h57-65,70-77,80-84,89H,8-56H2,1-7H3,(H,78,85)(H,79,86)(H2,90,91,92)(H2,93,94,95)/p-6/t60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H142N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD-24229 InChIKey VIBULAKLJHNXBZ-PLVJJFIRSA-H Marvin 26.1 7 2026-09-18 +CPD-24230 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C77H143N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD-24230 InChI InChI=1S/C77H147N2O20P/c1-8-9-10-11-12-13-14-19-28-35-42-49-63(84)54-69(88)98-75-71(79-67(86)52-61(82)48-41-34-27-21-16-18-24-31-38-45-58(4)5)77(99-100(91,92)93)96-65(73(75)90)56-94-76-70(78-66(85)51-60(81)47-40-33-26-20-15-17-23-30-37-44-57(2)3)74(72(89)64(55-80)95-76)97-68(87)53-62(83)50-43-36-29-22-25-32-39-46-59(6)7/h57-65,70-77,80-84,89-90H,8-56H2,1-7H3,(H,78,85)(H,79,86)(H2,91,92,93)/p-4/t60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H143N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD-24230 InChIKey XIJHFSGUSBNSJB-PLVJJFIRSA-J Marvin 26.1 7 2026-09-18 +CPD-24231 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C39H73NO12P -3 Marvin 26.1 7 2026-09-18 +CPD-24231 InChI InChI=1S/C39H76NO12P/c1-4-5-6-7-8-9-10-13-17-20-23-26-32(43)28-35(45)51-38-36(39(52-53(47,48)49)50-33(29-41)37(38)46)40-34(44)27-31(42)25-22-19-16-14-11-12-15-18-21-24-30(2)3/h30-33,36-39,41-43,46H,4-29H2,1-3H3,(H,40,44)(H2,47,48,49)/p-3/t31-,32-,33-,36-,37-,38-,39-/m1/s1 C39H73NO12P -3 Marvin 26.1 7 2026-09-18 +CPD-24231 InChIKey OHHXDVYILVKDDY-ACUKQLQFSA-K Marvin 26.1 7 2026-09-18 +CPD-24232 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C48H83N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24232 InChI InChI=1S/C48H87N3O20P2/c1-4-5-6-7-8-9-10-13-17-20-23-26-35(54)30-40(57)69-45-41(49-39(56)29-34(53)25-22-19-16-14-11-12-15-18-21-24-33(2)3)47(68-36(31-52)43(45)59)70-73(64,65)71-72(62,63)66-32-37-42(58)44(60)46(67-37)51-28-27-38(55)50-48(51)61/h27-28,33-37,41-47,52-54,58-60H,4-26,29-32H2,1-3H3,(H,49,56)(H,62,63)(H,64,65)(H,50,55,61)/p-4/t34-,35-,36-,37-,41-,42-,43-,44-,45-,46-,47-/m1/s1 C48H83N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24232 InChIKey QYLBWGUBMIZVSU-HCPYRYFWSA-J Marvin 26.1 7 2026-09-18 +CPD-24233 SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C47H81N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24233 InChI InChI=1S/C47H85N3O20P2/c1-31(2)21-17-13-9-6-5-7-11-15-19-23-33(52)27-38(55)48-40-44(68-39(56)28-34(53)24-20-16-12-8-10-14-18-22-32(3)4)42(58)35(29-51)67-46(40)69-72(63,64)70-71(61,62)65-30-36-41(57)43(59)45(66-36)50-26-25-37(54)49-47(50)60/h25-26,31-36,40-46,51-53,57-59H,5-24,27-30H2,1-4H3,(H,48,55)(H,61,62)(H,63,64)(H,49,54,60)/p-4/t33-,34-,35-,36-,40-,41-,42-,43-,44-,45-,46-/m1/s1 C47H81N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24233 InChIKey PORSBSWRLPXJMQ-NJEGMZJXSA-J Marvin 26.1 7 2026-09-18 +CPD-24234 SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C30H51N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24234 InChI InChI=1S/C30H53N3O18P2/c1-17(2)10-8-6-4-3-5-7-9-11-18(35)14-22(37)49-27-23(31)29(48-19(15-34)25(27)39)50-53(44,45)51-52(42,43)46-16-20-24(38)26(40)28(47-20)33-13-12-21(36)32-30(33)41/h12-13,17-20,23-29,34-35,38-40H,3-11,14-16,31H2,1-2H3,(H,42,43)(H,44,45)(H,32,36,41)/p-2/t18-,19-,20-,23-,24-,25-,26-,27-,28-,29-/m1/s1 C30H51N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24234 InChIKey DLJOIIGYPBXJGA-XOQMSRBUSA-L Marvin 26.1 7 2026-09-18 +CPD-24235 SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C32H51N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24235 InChI InChI=1S/C32H55N3O19P2/c1-18(2)11-9-7-5-4-6-8-10-12-20(38)15-24(40)52-29-25(33-19(3)37)31(51-21(16-36)27(29)42)53-56(47,48)54-55(45,46)49-17-22-26(41)28(43)30(50-22)35-14-13-23(39)34-32(35)44/h13-14,18,20-22,25-31,36,38,41-43H,4-12,15-17H2,1-3H3,(H,33,37)(H,45,46)(H,47,48)(H,34,39,44)/p-4/t20-,21-,22-,25-,26-,27-,28-,29-,30-,31-/m1/s1 C32H51N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24235 InChIKey VQCUVZYHLNGDRZ-XXHQHALUSA-J Marvin 26.1 7 2026-09-18 +CPD-24236 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C31H53N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24236 InChI InChI=1S/C31H55N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(36)16-23(38)50-28-24(32)30(49-20(17-35)26(28)40)51-54(45,46)52-53(43,44)47-18-21-25(39)27(41)29(48-21)34-15-14-22(37)33-31(34)42/h14-15,19-21,24-30,35-36,39-41H,2-13,16-18,32H2,1H3,(H,43,44)(H,45,46)(H,33,37,42)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H53N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24236 InChIKey PHYSFJDYRJKPJZ-MPLCHSTDSA-L Marvin 26.1 7 2026-09-18 +CPD-24237 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C33H53N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24237 InChI InChI=1S/C33H57N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(39)17-25(41)53-30-26(34-20(2)38)32(52-22(18-37)28(30)43)54-57(48,49)55-56(46,47)50-19-23-27(42)29(44)31(51-23)36-16-15-24(40)35-33(36)45/h15-16,21-23,26-32,37,39,42-44H,3-14,17-19H2,1-2H3,(H,34,38)(H,46,47)(H,48,49)(H,35,40,45)/p-4/t21-,22-,23-,26-,27-,28-,29-,30-,31-,32-/m1/s1 C33H53N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24237 InChIKey SAIVNKVKFLJFKB-FVPKQKIBSA-J Marvin 26.1 7 2026-09-18 +CPD-24238 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C85H153N2O30P2 -7 Marvin 26.1 7 2026-09-18 +CPD-24238 InChI InChI=1S/C85H160N2O30P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-64(91)53-72(97)113-80-74(86-70(95)51-62(89)47-40-33-26-20-15-17-23-30-37-44-59(2)3)83(117-119(106,107)108)111-68(77(80)100)57-109-82-75(87-71(96)52-63(90)48-41-34-27-21-16-18-24-31-38-45-60(4)5)81(114-73(98)54-65(92)50-43-36-29-22-25-32-39-46-61(6)7)79(116-118(103,104)105)69(112-82)58-110-85(84(101)102)55-66(93)76(99)78(115-85)67(94)56-88/h59-69,74-83,88-94,99-100H,8-58H2,1-7H3,(H,86,95)(H,87,96)(H,101,102)(H2,103,104,105)(H2,106,107,108)/p-7/t62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,85-/m1/s1 C85H153N2O30P2 -7 Marvin 26.1 7 2026-09-18 +CPD-24238 InChIKey GQDQHEHPNREGHT-WRJFNAOWSA-G Marvin 26.1 7 2026-09-18 +CPD-24239 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C93H164N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD-24239 InChI InChI=1S/C93H172N2O37P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-66(100)53-76(107)126-86-78(94-74(105)51-64(98)47-40-33-26-20-15-17-23-30-37-44-61(2)3)89(132-134(119,120)121)124-72(82(86)111)59-122-88-79(95-75(106)52-65(99)48-41-34-27-21-16-18-24-31-38-45-62(4)5)87(127-77(108)54-67(101)50-43-36-29-22-25-32-39-46-63(6)7)85(131-133(116,117)118)73(125-88)60-123-92(90(112)113)56-71(81(110)84(129-92)70(104)58-97)128-93(91(114)115)55-68(102)80(109)83(130-93)69(103)57-96/h61-73,78-89,96-104,109-111H,8-60H2,1-7H3,(H,94,105)(H,95,106)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-8/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 C93H164N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD-24239 InChIKey HHYJWGKTFBJMHP-MBLMVFBHSA-F Marvin 26.1 7 2026-09-18 +CPD-24240 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H194N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD-24240 InChI InChI=1S/C109H202N2O38P2/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)140-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-95-103(144-93(124)68-81(116)63-55-47-39-33-36-44-52-60-78(7)8)101(148-150(132,133)134)88(75-139-108(106(128)129)71-86(97(126)100(146-108)85(119)73-113)145-109(107(130)131)70-83(117)96(125)99(147-109)84(118)72-112)142-104(95)138-74-87-98(127)102(143-92(123)67-80(115)62-54-46-38-29-23-20-18-16-14-12-10-2)94(105(141-87)149-151(135,136)137)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-127H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,128,129)(H,130,131)(H2,132,133,134)(H2,135,136,137)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,108-,109-/m1/s1 C109H194N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD-24240 InChIKey BAOLWSIZGLSZPF-BNUMJMAJSA-F Marvin 26.1 7 2026-09-18 +CPD-24241 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C93H165N2O33P -6 Marvin 26.1 7 2026-09-18 +CPD-24241 InChI InChI=1S/C93H171N2O33P/c1-8-9-10-11-12-13-14-15-16-23-31-38-45-52-76(105)121-67(51-44-37-30-22-18-20-26-33-40-47-63(4)5)55-75(104)95-79-87(124-77(106)54-66(99)50-43-36-29-24-27-34-41-48-64(6)7)83(110)73(61-120-92(90(112)113)57-71(82(109)86(126-92)70(102)59-97)125-93(91(114)115)56-68(100)80(107)85(127-93)69(101)58-96)122-88(79)119-60-72-81(108)84(111)78(89(123-72)128-129(116,117)118)94-74(103)53-65(98)49-42-35-28-21-17-19-25-32-39-46-62(2)3/h62-73,78-89,96-102,107-111H,8-61H2,1-7H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)/p-6/t65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 C93H165N2O33P -6 Marvin 26.1 7 2026-09-18 +CPD-24241 InChIKey KGKBCUQPGWRFLF-SIETYASQSA-H Marvin 26.1 7 2026-09-18 +CPD-24242 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24242 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24242 InChIKey CBWALJHXHCJYTE-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 +CPD-24243 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C94H167N2O33P -6 Marvin 26.1 7 2026-09-18 +CPD-24243 InChI InChI=1S/C94H173N2O33P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-77(106)122-68(53-47-41-35-29-24-26-32-38-44-50-65(5)6)57-76(105)95-79-85(112)82(109)74(63-121-93(91(113)114)59-72(83(110)87(127-93)71(103)61-98)126-94(92(115)116)58-69(101)81(108)86(128-94)70(102)60-97)123-89(79)120-62-73-84(111)88(125-78(107)56-67(100)52-46-40-34-27-21-18-16-14-12-10-8-2)80(90(124-73)129-130(117,118)119)96-75(104)55-66(99)51-45-39-33-28-23-25-31-37-43-49-64(3)4/h64-74,79-90,97-103,108-112H,7-63H2,1-6H3,(H,95,105)(H,96,104)(H,113,114)(H,115,116)(H2,117,118,119)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,93-,94-/m1/s1 C94H167N2O33P -6 Marvin 26.1 7 2026-09-18 +CPD-24243 InChIKey NJDKACIMLGQWOR-DBCDQXIUSA-H Marvin 26.1 7 2026-09-18 +CPD-24244 SMILE CC(C)CCCCCCCCC[C@@H](O)CC([O-])=O C15H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24244 InChI InChI=1S/C15H30O3/c1-13(2)10-8-6-4-3-5-7-9-11-14(16)12-15(17)18/h13-14,16H,3-12H2,1-2H3,(H,17,18)/p-1/t14-/m1/s1 C15H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24244 InChIKey UZKJQTICSQQZOE-CQSZACIVSA-M Marvin 26.1 7 2026-09-18 +CPD-24245 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 +CPD-24245 InChI InChI=1S/C109H201N2O35P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)138-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-94-102(141-92(123)67-80(115)63-55-47-39-33-36-44-52-60-78(7)8)99(128)88(75-137-108(106(129)130)71-86(97(126)101(144-108)85(119)73-113)143-109(107(131)132)70-83(117)96(125)100(145-109)84(118)72-112)139-104(94)136-74-87-98(127)103(142-93(124)68-81(116)62-54-46-38-29-23-20-18-16-14-12-10-2)95(105(140-87)146-147(133,134)135)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-128H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,129,130)(H,131,132)(H2,133,134,135)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,108-,109-/m1/s1 C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 +CPD-24245 InChIKey FUDMGIXIZFRMGJ-BNUMJMAJSA-H Marvin 26.1 7 2026-09-18 +CPD-24246 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C146H264N5O73P5 -8 Marvin 26.1 7 2026-09-18 +CPD-24246 InChI InChI=1S/C146H272N5O73P5/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-108(165)205-93(64-56-48-40-31-26-28-35-43-51-59-88(5)6)73-107(164)151-113-132(215-110(167)72-92(159)63-55-47-39-33-36-44-52-60-89(7)8)130(222-225(185,186)187)105(213-137(113)198-83-102-118(172)131(214-109(166)71-91(158)62-54-46-38-29-23-20-18-16-14-12-10-2)112(138(210-102)224-226(188,189)190)150-106(163)70-90(157)61-53-45-37-30-25-27-34-42-50-58-87(3)4)84-199-145(143(181)182)75-98(219-146(144(183)184)74-95(160)114(168)127(220-146)96(161)76-152)129(128(221-145)97(162)77-153)223-229(195,196)202-82-94(81-197-136-111(149)121(175)115(169)99(78-154)207-136)206-140-124(178)133(117(171)101(80-156)209-140)217-141-126(180)135(120(174)104(211-141)86-204-228(193,194)201-69-67-148)218-142-125(179)134(216-139-123(177)122(176)116(170)100(79-155)208-139)119(173)103(212-142)85-203-227(191,192)200-68-66-147/h87-105,111-142,152-162,168-180H,9-86,147-149H2,1-8H3,(H,150,163)(H,151,164)(H,181,182)(H,183,184)(H,191,192)(H,193,194)(H,195,196)(H2,185,186,187)(H2,188,189,190)/p-8/t90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137-,138-,139-,140+,141-,142-,145-,146-/m1/s1 C146H264N5O73P5 -8 Marvin 26.1 7 2026-09-18 +CPD-24246 InChIKey DMLUIURBHBYQJY-NPGJUSQMSA-F Marvin 26.1 7 2026-09-18 +CPD-24247 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C152H275N5O75P4 -6 Marvin 26.1 7 2026-09-18 +CPD-24247 InChI InChI=1S/C152H281N5O75P4/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-110(172)212-94(64-56-48-40-31-26-28-35-43-51-59-89(5)6)73-109(171)157-114-135(222-111(173)71-92(165)63-55-47-39-33-36-44-52-60-90(7)8)122(181)105(218-142(114)205-84-104-121(180)136(223-112(174)72-93(166)62-54-46-38-29-23-20-18-16-14-12-10-2)115(143(219-104)232-233(195,196)197)156-108(170)70-91(164)61-53-45-37-30-25-27-34-42-50-58-88(3)4)85-206-151(149(191)192)75-99(228-152(150(193)194)74-96(167)116(175)132(229-152)97(168)76-158)134(133(230-151)98(169)77-159)231-236(202,203)209-83-95(82-204-141-113(155)125(184)117(176)100(78-160)214-141)213-145-128(187)137(119(178)102(80-162)216-145)225-146-129(188)138(120(179)103(81-163)217-146)226-147-131(190)140(124(183)107(220-147)87-211-235(200,201)208-69-67-154)227-148-130(189)139(224-144-127(186)126(185)118(177)101(79-161)215-144)123(182)106(221-148)86-210-234(198,199)207-68-66-153/h88-107,113-148,158-169,175-190H,9-87,153-155H2,1-8H3,(H,156,170)(H,157,171)(H,191,192)(H,193,194)(H,198,199)(H,200,201)(H,202,203)(H2,195,196,197)/p-6/t91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142-,143-,144-,145+,146-,147-,148-,151-,152-/m1/s1 C152H275N5O75P4 -6 Marvin 26.1 7 2026-09-18 +CPD-24247 InChIKey IAMYGRKIAFNHTD-ODWDSWNVSA-H Marvin 26.1 7 2026-09-18 +CPD-24248 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C176H315N5O95P4 -6 Marvin 26.1 7 2026-09-18 +CPD-24248 InChI InChI=1S/C176H321N5O95P4/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-118(200)248-98(64-56-48-40-31-26-28-35-43-51-59-93(5)6)73-117(199)181-122-151(262-119(201)71-96(193)63-55-47-39-33-36-44-52-60-94(7)8)134(213)113(258-162(122)241-88-112-133(212)152(263-120(202)72-97(194)62-54-46-38-29-23-20-18-16-14-12-10-2)123(163(259-112)276-277(231,232)233)180-116(198)70-95(192)61-53-45-37-30-25-27-34-42-50-58-92(3)4)89-242-175(173(227)228)75-103(272-176(174(229)230)74-100(195)124(203)148(273-176)101(196)76-182)150(149(274-175)102(197)77-183)275-280(238,239)245-87-99(86-240-161-121(179)137(216)125(204)104(78-184)250-161)249-165-140(219)153(127(206)106(80-186)252-165)265-167-145(224)158(132(211)111(85-191)254-167)269-171-147(226)160(136(215)115(260-171)91-247-279(236,237)244-69-67-178)271-172-146(225)159(135(214)114(261-172)90-246-278(234,235)243-68-66-177)270-170-144(223)157(131(210)110(84-190)257-170)268-169-143(222)156(130(209)109(83-189)256-169)267-168-142(221)155(129(208)108(82-188)255-168)266-166-141(220)154(128(207)107(81-187)253-166)264-164-139(218)138(217)126(205)105(79-185)251-164/h92-115,121-172,182-197,203-226H,9-91,177-179H2,1-8H3,(H,180,198)(H,181,199)(H,227,228)(H,229,230)(H,234,235)(H,236,237)(H,238,239)(H2,231,232,233)/p-6/t95-,96-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152-,153+,154+,155+,156+,157+,158+,159+,160+,161+,162-,163-,164-,165+,166-,167-,168-,169-,170-,171-,172-,175-,176-/m1/s1 C176H315N5O95P4 -6 Marvin 26.1 7 2026-09-18 +CPD-24248 InChIKey QFPFQGNJVSRQIG-KZKRGLLBSA-H Marvin 26.1 7 2026-09-18 +CPD-24249 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C170H304N5O93P5 -8 Marvin 26.1 7 2026-09-18 +CPD-24249 InChI InChI=1S/C170H312N5O93P5/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-116(193)241-97(64-56-48-40-31-26-28-35-43-51-59-92(5)6)73-115(192)175-121-148(255-118(195)72-96(187)63-55-47-39-33-36-44-52-60-93(7)8)146(266-269(221,222)223)113(253-157(121)234-87-110-130(204)147(254-117(194)71-95(186)62-54-46-38-29-23-20-18-16-14-12-10-2)120(158(250-110)268-270(224,225)226)174-114(191)70-94(185)61-53-45-37-30-25-27-34-42-50-58-91(3)4)88-235-169(167(217)218)75-102(263-170(168(219)220)74-99(188)122(196)143(264-170)100(189)76-176)145(144(265-169)101(190)77-177)267-273(231,232)238-86-98(85-233-156-119(173)133(207)123(197)103(78-178)243-156)242-160-136(210)149(125(199)105(80-180)245-160)260-165-142(216)155(132(206)112(251-165)90-240-272(229,230)237-69-67-172)262-166-141(215)154(131(205)111(252-166)89-239-271(227,228)236-68-66-171)261-164-140(214)153(129(203)109(84-184)249-164)259-163-139(213)152(128(202)108(83-183)248-163)258-162-138(212)151(127(201)107(82-182)247-162)257-161-137(211)150(126(200)106(81-181)246-161)256-159-135(209)134(208)124(198)104(79-179)244-159/h91-113,119-166,176-190,196-216H,9-90,171-173H2,1-8H3,(H,174,191)(H,175,192)(H,217,218)(H,219,220)(H,227,228)(H,229,230)(H,231,232)(H2,221,222,223)(H2,224,225,226)/p-8/t94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143-,144-,145-,146-,147-,148-,149+,150+,151+,152+,153+,154+,155+,156+,157-,158-,159-,160+,161-,162-,163-,164-,165-,166-,169-,170-/m1/s1 C170H304N5O93P5 -8 Marvin 26.1 7 2026-09-18 +CPD-24249 InChIKey IZDVIFFPXDPLPX-FASOSLGDSA-F Marvin 26.1 7 2026-09-18 +CPD-24250 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](C)[C@@H](O[C@H]%13O[C@H](CO[C@H]%14O[C@H](CO)[C@H](O)[C@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O[C@@H]%16O[C@H](C)[C@@H](O[C@H]%17O[C@H](CO[C@H]%18O[C@H](CO)[C@H](O)[C@H](O[C@@H]%19O[C@H](CO)[C@H](O)[C@H](O[C@@H]%20O[C@H](C)[C@@H](O[C@H]%21O[C@H](CO[C@H]%22O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]%22O)[C@@H](O)[C@H](O)[C@H]%21O)[C@H](O)[C@@H]%20O)[C@H]%19O)[C@H]%18O)[C@@H](O)[C@H](O)[C@H]%17O)[C@H](O)[C@@H]%16O)[C@H]%15O)[C@H]%14O)[C@@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@@H]%12O)[C@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C242H425N5O150P5 -6 Marvin 26.1 7 2026-09-18 +CPD-24251 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@@H](O)CO)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C112H200N2O43P3 -9 Marvin 26.1 7 2026-09-18 +CPD-24251 InChI InChI=1S/C112H209N2O43P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-94(127)147-85(64-56-48-40-31-26-28-35-43-51-59-79(5)6)69-93(126)114-98-106(151-96(129)68-83(120)63-55-47-39-33-36-44-52-60-80(7)8)104(155-158(136,137)138)91(77-145-111(109(132)133)71-89(152-112(110(134)135)70-86(122)99(130)101(153-112)87(123)73-116)103(102(154-111)88(124)74-117)156-160(142,143)146-75-84(121)72-115)149-107(98)144-76-90-100(131)105(150-95(128)67-82(119)62-54-46-38-29-23-20-18-16-14-12-10-2)97(108(148-90)157-159(139,140)141)113-92(125)66-81(118)61-53-45-37-30-25-27-34-42-50-58-78(3)4/h78-91,97-108,115-124,130-131H,9-77H2,1-8H3,(H,113,125)(H,114,126)(H,132,133)(H,134,135)(H,142,143)(H2,136,137,138)(H2,139,140,141)/p-9/t81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N2O43P3 -9 Marvin 26.1 7 2026-09-18 +CPD-24251 InChIKey LPCGKLJVQCDNGQ-CVXIDNDMSA-E Marvin 26.1 7 2026-09-18 +CPD-24252 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@@H](O)CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C118H212N3O47P3 -8 Marvin 26.1 7 2026-09-18 +CPD-24252 InChI InChI=1S/C118H220N3O47P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-96(134)157-86(64-56-48-40-31-26-28-35-43-51-59-80(5)6)69-95(133)121-101-111(162-98(136)68-84(127)63-55-47-39-33-36-44-52-60-81(7)8)109(166-169(145,146)147)93(78-155-117(115(141)142)71-90(163-118(116(143)144)70-87(129)102(137)106(164-118)88(130)72-122)108(107(165-117)89(131)73-123)167-171(151,152)156-76-85(128)75-153-112-99(119)105(140)103(138)91(74-124)158-112)160-113(101)154-77-92-104(139)110(161-97(135)67-83(126)62-54-46-38-29-23-20-18-16-14-12-10-2)100(114(159-92)168-170(148,149)150)120-94(132)66-82(125)61-53-45-37-30-25-27-34-42-50-58-79(3)4/h79-93,99-114,122-131,137-140H,9-78,119H2,1-8H3,(H,120,132)(H,121,133)(H,141,142)(H,143,144)(H,151,152)(H2,145,146,147)(H2,148,149,150)/p-8/t82-,83-,84-,85+,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112+,113-,114-,117-,118-/m1/s1 C118H212N3O47P3 -8 Marvin 26.1 7 2026-09-18 +CPD-24252 InChIKey MKXPCVSYWUOYIO-UQJBDPFNSA-F Marvin 26.1 7 2026-09-18 +CPD-24253 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24253 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11+,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24253 InChIKey CYKLRRKFBPBYEI-UTCVYIIUSA-L Marvin 26.1 7 2026-09-18 +CPD-24254 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C142H252N3O67P3 -8 Marvin 26.1 7 2026-09-18 +CPD-24254 InChI InChI=1S/C142H260N3O67P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-104(161)193-89(64-56-48-40-31-26-28-35-43-51-59-84(5)6)69-103(160)145-109-128(203-106(163)68-88(155)63-55-47-39-33-36-44-52-60-85(7)8)126(210-213(181,182)183)101(201-133(109)190-81-100-116(170)127(202-105(162)67-87(154)62-54-46-38-29-23-20-18-16-14-12-10-2)108(134(200-100)212-214(184,185)186)144-102(159)66-86(153)61-53-45-37-30-25-27-34-42-50-58-83(3)4)82-191-141(139(177)178)71-94(207-142(140(179)180)70-91(156)110(164)123(208-142)92(157)72-146)125(124(209-141)93(158)73-147)211-215(187,188)192-80-90(79-189-132-107(143)117(171)111(165)95(74-148)195-132)194-136-120(174)129(113(167)97(76-150)197-136)205-138-122(176)131(115(169)99(78-152)199-138)206-137-121(175)130(114(168)98(77-151)198-137)204-135-119(173)118(172)112(166)96(75-149)196-135/h83-101,107-138,146-158,164-176H,9-82,143H2,1-8H3,(H,144,159)(H,145,160)(H,177,178)(H,179,180)(H,187,188)(H2,181,182,183)(H2,184,185,186)/p-8/t86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118+,119+,120+,121+,122+,123-,124-,125-,126-,127-,128-,129+,130+,131+,132+,133-,134-,135-,136+,137-,138-,141-,142-/m1/s1 C142H252N3O67P3 -8 Marvin 26.1 7 2026-09-18 +CPD-24254 InChIKey HJHHAKADPAUJET-NGRQBDBXSA-F Marvin 26.1 7 2026-09-18 +CPD-24255 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C124H222N3O52P3 -8 Marvin 26.1 7 2026-09-18 +CPD-24255 InChI InChI=1S/C124H230N3O52P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-98(140)166-86(64-56-48-40-31-26-28-35-43-51-59-81(5)6)69-97(139)127-103-116(173-100(142)68-85(134)63-55-47-39-33-36-44-52-60-82(7)8)114(177-180(154,155)156)95(171-118(103)163-78-94-107(146)115(172-99(141)67-84(133)62-54-46-38-29-23-20-18-16-14-12-10-2)102(119(170-94)179-181(157,158)159)126-96(138)66-83(132)61-53-45-37-30-25-27-34-42-50-58-80(3)4)79-164-123(121(150)151)71-91(174-124(122(152)153)70-88(135)104(143)111(175-124)89(136)72-128)113(112(176-123)90(137)73-129)178-182(160,161)165-77-87(167-120-110(149)109(148)106(145)93(75-131)169-120)76-162-117-101(125)108(147)105(144)92(74-130)168-117/h80-95,101-120,128-137,143-149H,9-79,125H2,1-8H3,(H,126,138)(H,127,139)(H,150,151)(H,152,153)(H,160,161)(H2,154,155,156)(H2,157,158,159)/p-8/t83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117+,118-,119-,120+,123-,124-/m1/s1 C124H222N3O52P3 -8 Marvin 26.1 7 2026-09-18 +CPD-24255 InChIKey RAJCHCSOMXQUMS-SXUVVIGJSA-F Marvin 26.1 7 2026-09-18 +CPD-24256 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 +CPD-24256 InChI InChI=1S/C109H201N2O35P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)138-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-95-103(142-93(124)68-81(116)63-55-47-39-33-36-44-52-60-78(7)8)101(146-147(133,134)135)88(75-137-108(106(129)130)71-86(97(126)100(144-108)85(119)73-113)143-109(107(131)132)70-83(117)96(125)99(145-109)84(118)72-112)140-105(95)136-74-87-98(127)102(141-92(123)67-80(115)62-54-46-38-29-23-20-18-16-14-12-10-2)94(104(128)139-87)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-128H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,129,130)(H,131,132)(H2,133,134,135)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,105-,108-,109-/m1/s1 C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 +CPD-24256 InChIKey GQPZABVSDYRGFL-KVAFDUGESA-H Marvin 26.1 7 2026-09-18 +CPD-24257 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C94H168N2O30 -4 Marvin 26.1 7 2026-09-18 +CPD-24257 InChI InChI=1S/C94H172N2O30/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-77(106)120-68(53-47-41-35-29-24-26-32-38-44-50-65(5)6)57-76(105)95-79-85(112)82(109)74(63-119-93(91(114)115)59-72(83(110)87(125-93)71(103)61-98)124-94(92(116)117)58-69(101)81(108)86(126-94)70(102)60-97)122-90(79)118-62-73-84(111)88(123-78(107)56-67(100)52-46-40-34-27-21-18-16-14-12-10-8-2)80(89(113)121-73)96-75(104)55-66(99)51-45-39-33-28-23-25-31-37-43-49-64(3)4/h64-74,79-90,97-103,108-113H,7-63H2,1-6H3,(H,95,105)(H,96,104)(H,114,115)(H,116,117)/p-4/t66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,93-,94-/m1/s1 C94H168N2O30 -4 Marvin 26.1 7 2026-09-18 +CPD-24257 InChIKey FJLPHGMSBCMNTE-NHJWEXJISA-J Marvin 26.1 7 2026-09-18 +CPD-24258 SMILE CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24258 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24258 InChIKey KMQGFEBCBYXSPZ-OABWHSJTSA-M Marvin 26.1 7 2026-09-18 +CPD-24260 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24260 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24260 InChIKey YKXHFAJZOFTAOC-DTXSUPOZSA-M Marvin 26.1 7 2026-09-18 +CPD-24261 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24261 InChI InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,18+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24261 InChIKey RUGFWIZERKDVHV-PNSDQPDTSA-M Marvin 26.1 7 2026-09-18 +CPD-24263 SMILE CCC(=O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24263 InChI InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24263 InChIKey CMOJNYRANQREGD-IJDHQMKWSA-M Marvin 26.1 7 2026-09-18 +CPD-24264 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(=O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24264 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24264 InChIKey LUPPRXHPUZNWES-BZRROHBCSA-M Marvin 26.1 7 2026-09-18 +CPD-24265 SMILE CC\C=C/CC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24265 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24265 InChIKey UKRCOMRGFCFHQM-VPHBCXEASA-M Marvin 26.1 7 2026-09-18 +CPD-24266 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/C(=O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24266 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24266 InChIKey FFBDGMOHDOFVHM-JXVZLQIESA-M Marvin 26.1 7 2026-09-18 +CPD-24267 SMILE CC\C=C/C[C@H](O)C(=O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24267 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24267 InChIKey CTWAHHIYDLSAPS-UHJGEWICSA-M Marvin 26.1 7 2026-09-18 +CPD-24268 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]1O C78H137N2O31P -6 Marvin 26.1 7 2026-09-18 +CPD-24268 InChI InChI=1S/C78H143N2O31P/c1-6-7-8-9-10-11-12-13-14-21-26-31-36-41-62(89)105-53(40-35-30-25-20-16-18-23-28-33-38-51(4)5)43-61(88)80-63-69(94)67(92)59(49-104-77(75(96)97)45-57(68(93)72(109-77)56(86)47-82)108-78(76(98)99)44-54(84)65(90)71(110-78)55(85)46-81)106-73(63)103-48-58-66(91)70(95)64(74(107-58)111-112(100,101)102)79-60(87)42-52(83)39-34-29-24-19-15-17-22-27-32-37-50(2)3/h50-59,63-74,81-86,90-95H,6-49H2,1-5H3,(H,79,87)(H,80,88)(H,96,97)(H,98,99)(H2,100,101,102)/p-6/t52-,53-,54-,55-,56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m1/s1 C78H137N2O31P -6 Marvin 26.1 7 2026-09-18 +CPD-24268 InChIKey XGTSVSLSMKUYOZ-CGMHFIPRSA-H Marvin 26.1 7 2026-09-18 +CPD-24269 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H196N2O32 -4 Marvin 26.1 7 2026-09-18 +CPD-24269 InChI 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InChI=1S/C70H117NO17P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)45-47-83-89(79,80)88-90(81,82)87-69-63(71-60(13)74)68(65(76)62(48-73)85-69)86-70-67(78)66(77)64(75)61(84-70)44-46-72/h24,26,28,30,32,34,36,38,40,42,45,61-70,72-73,75-78H,14-23,25,27,29,31,33,35,37,39,41,43-44,46-48H2,1-13H3,(H,71,74)(H,79,80)(H,81,82)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-45-/t61-,62-,63-,64-,65-,66+,67+,68-,69-,70+/m1/s1 C70H114NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24304 InChIKey HQBPBIDBZYWOKM-GSKKMKFWSA-K Marvin 26.1 7 2026-09-18 +CPD-24305 SMILE CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C76H124NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24305 InChI 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CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CCO)[C@@H](O)[C@H](O)[C@@H]1O C83H136NO26P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24306 InChI 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CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5N=C(C)[O-])[C@H]4O)O[C@H]3C(C)O)[C@H]2O)[C@H](O)[C@H]1O C89H146NO30P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24307 InChI 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CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]7NC(C)=O)[C@H]6O)O[C@H]5C(C)O)[C@H]4O)O[C@H]3C(C)O)[C@H]2O)[C@H](O)[C@H]1O[*] C102H168NO39P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24309 SMILE CO[C@@H]1[C@@H](O)[C@@H](O[*]O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]8NC(C)=O)[C@H]7O)O[C@H]6C(C)O)[C@H]5O)O[C@H]4C(C)O)[C@H]3O)O[C@H]2C(C)O)O[C@H]1C(C)O C109H181NO44P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24311 SMILE 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[NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(Cl)c(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)c(C#N)c(Cl)c1C#N)C([O-])=NCC([O-])=O)C([O-])=O C28H26Cl2N8O12S2 -6 Marvin 26.1 7 2026-09-18 +CPD-24313 InChI InChI=1S/C28H32Cl2N8O12S2/c29-21-11(5-31)23(51-9-15(25(45)35-7-19(41)42)37-17(39)3-1-13(33)27(47)48)22(30)24(12(21)6-32)52-10-16(26(46)36-8-20(43)44)38-18(40)4-2-14(34)28(49)50/h13-16H,1-4,7-10,33-34H2,(H,35,45)(H,36,46)(H,37,39)(H,38,40)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/p-6/t13-,14-,15-,16-/m0/s1 C28H26Cl2N8O12S2 -6 Marvin 26.1 7 2026-09-18 +CPD-24313 InChIKey MGVWOGPAKCUBCL-VGWMRTNUSA-H Marvin 26.1 7 2026-09-18 +CPD-24314 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(Cl)c(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)c(C#N)c(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)c1C#N)C([O-])=NCC([O-])=O)C([O-])=O C38H39ClN11O18S3 -9 Marvin 26.1 7 2026-09-18 +CPD-24314 InChI InChI=1S/C38H48ClN11O18S3/c39-29-31(70-13-21(34(61)46-10-27(56)57)49-24(52)5-2-18(43)37(65)66)15(7-40)30(69-12-20(33(60)45-9-26(54)55)48-23(51)4-1-17(42)36(63)64)16(8-41)32(29)71-14-22(35(62)47-11-28(58)59)50-25(53)6-3-19(44)38(67)68/h17-22H,1-6,9-14,42-44H2,(H,45,60)(H,46,61)(H,47,62)(H,48,51)(H,49,52)(H,50,53)(H,54,55)(H,56,57)(H,58,59)(H,63,64)(H,65,66)(H,67,68)/p-9/t17-,18-,19-,20-,21-,22-/m0/s1 C38H39ClN11O18S3 -9 Marvin 26.1 7 2026-09-18 +CPD-24314 InChIKey IFFVMNXZIODVGF-WLNPFYQQSA-E Marvin 26.1 7 2026-09-18 +CPD-24315 SMILE O1[As]2O[As]1O2 As2O3 0 Marvin 26.1 7 2026-09-18 +CPD-24315 InChI InChI=1S/As2O3/c3-1-4-2(3)5-1 As2O3 0 Marvin 26.1 7 2026-09-18 +CPD-24315 InChIKey GOLCXWYRSKYTSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24316 SMILE [O-]C1=[NH+]C2[NH+]=C([O-])NC2N1 C4H6N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-24316 InChI InChI=1S/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10) C4H6N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-24316 InChIKey VPVSTMAPERLKKM-UHFFFAOYSA-N 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C20H29N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24428 InChI InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)16(27)15(10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/p-4/t9-,10+,11-,12+,14+,15+,16-,17+,19+/m0/s1 C20H29N3O16P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24428 InChIKey PSHLANAOTIBYPZ-LWGDBZCBSA-J Marvin 26.1 7 2026-09-18 +CPD-24429 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C65H104NO13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24429 InChI InChI=1S/C65H107NO13P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-76-80(71,72)79-81(73,74)78-65-62(66-59(13)67)64(70)63(69)61(77-65)47-75-60(14)68/h25,27,29,31,33,35,37,39,41,43,45,61-65,69-70H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,66,67)(H,71,72)(H,73,74)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62-,63-,64-,65-/m1/s1 C65H104NO13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24429 InChIKey LJPQRUQXQNBKNF-HDACEGIYSA-K Marvin 26.1 7 2026-09-18 +CPD-24430 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C71H114NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24430 InChI InChI=1S/C71H117NO17P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(79,80)89-91(81,82)88-70-64(72-61(14)73)69(66(76)63(86-70)48-83-62(15)74)87-71-68(78)67(77)65(75)60(13)85-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,75-78H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,73)(H,79,80)(H,81,82)/p-3/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64+,65-,66+,67+,68+,69+,70+,71-/m0/s1 C71H114NO17P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24430 InChIKey AEPANDBCYBKJPN-LDWYZUIKSA-K Marvin 26.1 7 2026-09-18 +CPD-24431 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C79H126N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24431 InChI InChI=1S/C79H130N2O22P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(91,92)103-105(93,94)102-78-69(81-64(15)84)76(71(87)67(99-78)50-95-65(16)85)101-79-74(90)73(89)75(62(13)97-79)100-77-68(80-63(14)83)72(88)70(86)66(49-82)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,82,86-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,83)(H,81,84)(H,91,92)(H,93,94)/p-4/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69+,70-,71+,72+,73-,74+,75-,76+,77-,78+,79-/m0/s1 C79H126N2O22P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24431 InChIKey WDUDWLQPEWARDQ-CSIFTYKCSA-J Marvin 26.1 7 2026-09-18 +CPD-24432 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C89H142N3O27P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24432 InChI InChI=1S/C89H147N3O27P2/c1-54(2)29-19-30-55(3)31-20-32-56(4)33-21-34-57(5)35-22-36-58(6)37-23-38-59(7)39-24-40-60(8)41-25-42-61(9)43-26-44-62(10)45-27-46-63(11)47-28-48-64(12)49-50-110-120(105,106)119-121(107,108)118-87-76(91-69(17)96)85(77(99)72(114-87)53-109-70(18)97)117-89-82(104)80(102)83(67(15)112-89)115-86-75(90-68(16)95)79(101)84(71(52-93)113-86)116-88-81(103)78(100)74(66(14)111-88)92-73(98)51-65(13)94/h29,31,33,35,37,39,41,43,45,47,49,65-67,71-72,74-89,93-94,99-104H,19-28,30,32,34,36,38,40,42,44,46,48,50-53H2,1-18H3,(H,90,95)(H,91,96)(H,92,98)(H,105,106)(H,107,108)/p-5/b55-31+,56-33+,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-/t65-,66+,67-,71+,72+,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84-,85+,86-,87+,88+,89-/m0/s1 C89H142N3O27P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24432 InChIKey CAJKWTCSGZCTNT-MOFYYNMLSA-I Marvin 26.1 7 2026-09-18 +CPD-24433 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@H](O)[C@@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C34H54N3O21 -3 Marvin 26.1 7 2026-09-18 +CPD-24433 InChI InChI=1S/C34H57N3O21/c1-10(39)7-18(43)37-19-11(2)52-33(26(48)23(19)45)57-29-16(8-38)55-32(20(24(29)46)35-13(4)40)56-28-12(3)53-34(27(49)25(28)47)58-30-21(36-14(5)41)31(50)54-17(22(30)44)9-51-15(6)42/h10-12,16-17,19-34,38-39,44-50H,7-9H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)/p-3/t10-,11+,12-,16+,17+,19+,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+,34-/m0/s1 C34H54N3O21 -3 Marvin 26.1 7 2026-09-18 +CPD-24433 InChIKey UOCGKDJSABONFK-NGJJJKCDSA-K Marvin 26.1 7 2026-09-18 +CPD-24434 SMILE C[C@H](O)CC(=O)N[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC(=O)C[C@H](C)O)[C@@H](C)O[C@@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]8[C@@H](O)[C@H](NC(=O)C[C@H](C)O)[C@@H](C)O[C@@H]8O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]9[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%10NC(C)=O)[C@H](O)[C@@H]9O)O[C@@H]8CO)[C@@H]7NC(C)=O)[C@H](O)[C@@H]6O)O[C@@H]5CO)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O[*])[C@H]1O C157H254N9O67P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24435 SMILE C[C@H](O)CC([O-])=N C4H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24435 InChI InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/p-1/t3-/m0/s1 C4H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24435 InChIKey OOHIGOIEQKKEPK-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-24436 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)OC(O)[C@H](O)[C@H]1O C10H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-24436 InChI InChI=1S/C10H19NO6/c1-4(12)3-6(13)11-7-5(2)17-10(16)9(15)8(7)14/h4-5,7-10,12,14-16H,3H2,1-2H3,(H,11,13)/p-1/t4-,5+,7+,8-,9+,10?/m0/s1 C10H18NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-24436 InChIKey YEXVCUKUHWWKDH-MVWXXVHSSA-M Marvin 26.1 7 2026-09-18 +CPD-24437 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24437 InChI InChI=1S/C17H25N6O15P2/c1-5-7(20-4-24)10(26)12(28)16(35-5)37-40(32,33)38-39(30,31)34-2-6-9(25)11(27)15(36-6)23-3-19-8-13(23)21-17(18)22-14(8)29/h3-7,9-12,15-16,25-28H,2H2,1H3,(H5-,18,20,21,22,24,29,30,31,32,33)/q-1/p-3/t5-,6-,7-,9-,10+,11-,12+,15-,16-/m1/s1 C17H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24437 InChIKey PBDMNFQHNYWWLN-KFYKYABVSA-K Marvin 26.1 7 2026-09-18 +CPD-24438 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C63H102NO11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24438 InChI InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/p-3/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61-,62-,63-/m1/s1 C63H102NO11P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24438 InChIKey PTRCKQFHHUDBPZ-OIZHHVDHSA-K Marvin 26.1 7 2026-09-18 +CPD-24440 SMILE N[C@@H]1[C@@H]([NH3+])C(O)C[C@H](CO)[C@H]1O C7H17N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-24440 InChI InChI=1S/C7H16N2O3/c8-5-4(11)1-3(2-10)7(12)6(5)9/h3-7,10-12H,1-2,8-9H2/p+1/t3-,4?,5+,6-,7-/m1/s1 C7H17N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-24440 InChIKey XAQXKZNORJFKEJ-SYFPXZNOSA-O Marvin 26.1 7 2026-09-18 +CPD-24442 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H25N4O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24442 InChI InChI=1S/C17H28N4O16P2/c1-6(23)19-11-10(18)12(25)7(4-22)35-16(11)36-39(31,32)37-38(29,30)33-5-8-13(26)14(27)15(34-8)21-3-2-9(24)20-17(21)28/h2-3,7-8,10-16,22,25-27H,4-5,18H2,1H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/p-3/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H25N4O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24442 InChIKey QPTCOSNRFJXEED-CFRASDGPSA-K Marvin 26.1 7 2026-09-18 +CPD-24443 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24443 InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7+/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24443 InChIKey KAJHPVUZWACAHM-VEIUFWFVSA-M Marvin 26.1 7 2026-09-18 +CPD-24444 SMILE C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24444 InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7-/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24444 InChIKey KAJHPVUZWACAHM-ULQPCXBYSA-M Marvin 26.1 7 2026-09-18 +CPD-24445 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1[NH3+] C16H24N6O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24445 InChI InChI=1S/C16H25N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-8,10-11,14-15,23-25H,2-3,17H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-1/t5-,6+,7+,8-,10-,11-,14-,15-/m1/s1 C16H24N6O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24445 InChIKey NOJSPWHOXMUJHK-CYCRINRGSA-M Marvin 26.1 7 2026-09-18 +CPD-24446 SMILE CC(=O)N[C@@H]1[C@@H](NC(=O)C[C@H](O)C[*])[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O C21H31N4O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-24447 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C29H45N4O18P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24447 InChI InChI=1S/C29H50N4O18P2/c1-3-4-5-6-7-8-9-10-17(36)13-21(38)31-22-23(30-16(2)35)28(49-18(14-34)24(22)39)50-53(45,46)51-52(43,44)47-15-19-25(40)26(41)27(48-19)33-12-11-20(37)32-29(33)42/h11-12,17-19,22-28,34,36,39-41H,3-10,13-15H2,1-2H3,(H,30,35)(H,31,38)(H,43,44)(H,45,46)(H,32,37,42)/p-5/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H45N4O18P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24447 InChIKey AGYVEKOUTSGPCD-SSVOXRMNSA-I Marvin 26.1 7 2026-09-18 +CPD-24449 SMILE OC(=NCCCC[NH2+]CCCN=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C21H27N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-24449 InChI InChI=1S/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30) C21H27N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-24449 InChIKey MNVMFIYGHOFQEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24450 SMILE [O-]C(=O)C1CSC(=[NH2+])N1 C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-24450 InChI InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8) C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-24450 InChIKey VHPXSBIFWDAFMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24451 SMILE [O-]C(=[NH2+])N[C@@H](CS)C([O-])=O C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-24451 InChI InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1 C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-24451 InChIKey APFSAMXTZRYBKF-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-24452 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@@H]9CO[C@](C)(O[C@H]9[C@H](O)[C@H]8O)C([O-])=O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]%12O[C@@H]%13CO[C@](C)(O[C@H]%13[C@H](O)[C@H]%12O)C([O-])=O)[C@H]%11O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C169H262O99P2 -6 Marvin 26.1 7 2026-09-18 +CPD-24452 InChI InChI=1S/C169H268O99P2/c1-17-69(2)28-18-29-70(3)30-19-31-71(4)32-20-33-72(5)34-21-35-73(6)36-22-37-74(7)38-23-39-75(8)40-24-41-76(9)42-25-43-77(10)44-26-45-78(11)46-27-47-79(12)58-237-269(223,224)268-270(225,226)267-165-136(218)147(108(190)85(55-173)241-165)260-156-125(207)115(197)138(87(57-175)243-156)255-158-127(209)117(199)140(94(250-158)65-228-81(14)177)257-159-128(210)118(200)141(95(251-159)66-234-151-122(204)112(194)103(185)89(245-151)62-233-153-132(214)145(106(188)83(53-171)239-153)264-164-135(217)149(110(192)92(248-164)60-230-101(183)51-49-99(180)181)262-161-130(212)120(202)143-97(253-161)68-236-169(16,266-143)167(221)222)258-162-133(215)146(107(189)84(54-172)240-162)259-155-124(206)114(196)137(86(56-174)242-155)254-157-126(208)116(198)139(93(249-157)64-227-80(13)176)256-154-123(205)113(195)104(186)90(246-154)63-231-150-121(203)111(193)102(184)88(244-150)61-232-152-131(213)144(105(187)82(52-170)238-152)263-163-134(216)148(109(191)91(247-163)59-229-100(182)50-48-98(178)179)261-160-129(211)119(201)142-96(252-160)67-235-168(15,265-142)166(219)220/h17,29,31,33,35,37,39,41,43,45,47,82-97,102-165,170-175,184-218H,18-28,30,32,34,36,38,40,42,44,46,48-68H2,1-16H3,(H,178,179)(H,180,181)(H,219,220)(H,221,222)(H,223,224)(H,225,226)/p-6/b69-17-,70-29-,71-31-,72-33-,73-35-,74-37-,75-39-,76-41-,77-43+,78-45+,79-47+/t82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107+,108+,109-,110-,111+,112+,113+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144+,145+,146+,147+,148+,149+,150-,151-,152-,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165-,168-,169-/m1/s1 C169H262O99P2 -6 Marvin 26.1 7 2026-09-18 +CPD-24452 InChIKey LNLAHTYYKFYZIR-ZKEJOYOQSA-H Marvin 26.1 7 2026-09-18 +CPD-24453 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24453 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)79(72(98)66(49-92)110-83)115-87-82(80(73(99)67(50-93)114-87)116-84-77(103)74(100)69(95)63(46-89)111-84)118-86-81(76(102)71(97)65(48-91)113-86)117-85-78(104)75(101)70(96)64(47-90)112-85/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77-,78+,79-,80+,81+,82+,83-,84-,85-,86-,87+/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD-24453 InChIKey CQOMGMWRRYYIHK-QBSSMFSSSA-K Marvin 26.1 7 2026-09-18 +CPD-24454 SMILE [O-]C(=O)C1=C(\C(=C\c2ccccc2)C(=O)O1)c1ccccc1 C18H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24454 InChI InChI=1S/C18H12O4/c19-17(20)16-15(13-9-5-2-6-10-13)14(18(21)22-16)11-12-7-3-1-4-8-12/h1-11H,(H,19,20)/p-1/b14-11- C18H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24454 InChIKey HXJRAGITJNXHBB-KAMYIIQDSA-M Marvin 26.1 7 2026-09-18 +CPD-24455 SMILE OC(C1C(=O)OC([O-])=C1c1ccccc1)c1ccccc1 C17H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24455 InChI InChI=1S/C17H14O4/c18-15(12-9-5-2-6-10-12)14-13(16(19)21-17(14)20)11-7-3-1-4-8-11/h1-10,14-15,18-19H/p-1 C17H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24455 InChIKey QOYGPQXWVJNFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24456 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1cnc2NC(=[NH2+])N=C(O)c2n1 C38H45N8O22P -6 Marvin 26.1 7 2026-09-18 +CPD-24456 InChI InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/p-6/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1 C38H45N8O22P -6 Marvin 26.1 7 2026-09-18 +CPD-24456 InChIKey QZUKXTYVYRNLDR-VVSJFISNSA-H Marvin 26.1 7 2026-09-18 +CPD-24457 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1cnc2NC(=[NH2+])N=C(O)c2n1 C33H40N7O19P -4 Marvin 26.1 7 2026-09-18 +CPD-24457 InChI InChI=1S/C33H44N7O19P/c1-13(17-10-35-28-24(37-17)30(51)40-33(34)39-28)36-15-4-2-14(3-5-15)8-18(41)25(47)19(42)11-56-32-27(49)26(48)21(58-32)12-57-60(54,55)59-20(6-7-22(43)44)29(50)38-16(31(52)53)9-23(45)46/h2-5,10,13,16,18-21,25-27,32,36,41-42,47-49H,6-9,11-12H2,1H3,(H,38,50)(H,43,44)(H,45,46)(H,52,53)(H,54,55)(H3,34,35,39,40,51)/p-4/t13-,16+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 C33H40N7O19P -4 Marvin 26.1 7 2026-09-18 +CPD-24457 InChIKey AGWYURZXJWVSJF-RXVRRASSSA-J Marvin 26.1 7 2026-09-18 +CPD-24458 SMILE C[C@@H](Nc1cc(O)c(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C33H40N7O21P -4 Marvin 26.1 7 2026-09-18 +CPD-24458 InChI InChI=1S/C33H44N7O21P/c1-11(15-8-35-28-24(37-15)30(53)40-33(34)39-28)36-13-6-16(41)12(4-17(13)42)5-18(43)25(49)19(44)9-58-32-27(51)26(50)21(60-32)10-59-62(56,57)61-20(2-3-22(45)46)29(52)38-14(31(54)55)7-23(47)48/h4,6,8,11,14,18-21,25-27,32,36,41-44,49-51H,2-3,5,7,9-10H2,1H3,(H,38,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,34,35,39,40,53)/p-4/t11-,14+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 C33H40N7O21P -4 Marvin 26.1 7 2026-09-18 +CPD-24458 InChIKey UMVGGCOKTGKNSK-ZXDIVIMJSA-J Marvin 26.1 7 2026-09-18 +CPD-24459 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=N)Nc2nc1C C33H46N7O14 -1 Marvin 26.1 7 2026-09-18 +CPD-24459 InChI InChI=1S/C33H47N7O14/c1-12(21-13(2)36-29-23(38-21)30(50)40-33(34)39-29)35-16-6-4-15(5-7-16)8-17(43)24(45)18(44)10-51-32-28(49)26(47)20(54-32)11-52-31-22(37-14(3)42)27(48)25(46)19(9-41)53-31/h4-7,12,17-20,22,24-28,31-32,35,41,43-49H,8-11H2,1-3H3,(H,37,42)(H3,34,36,39,40,50)/p-1/t12-,17+,18-,19-,20-,22-,24+,25-,26-,27-,28-,31-,32+/m1/s1 C33H46N7O14 -1 Marvin 26.1 7 2026-09-18 +CPD-24459 InChIKey UKNJCKORNLASNY-FVYQUDHMSA-M Marvin 26.1 7 2026-09-18 +CPD-24460 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C41H59N8O19 -1 Marvin 26.1 7 2026-09-18 +CPD-24460 InChI InChI=1S/C41H60N8O19/c1-14(25-15(2)44-36-28(47-25)37(62)49-41(42)48-36)43-19-7-5-18(6-8-19)9-20(54)29(56)21(55)12-63-40-34(61)31(58)24(67-40)13-64-38-27(46-17(4)53)33(60)35(23(11-51)66-38)68-39-26(45-16(3)52)32(59)30(57)22(10-50)65-39/h5-8,14,20-24,26-27,29-35,38-40,43,50-51,54-61H,9-13H2,1-4H3,(H,45,52)(H,46,53)(H3,42,44,48,49,62)/p-1/t14-,20+,21-,22-,23-,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,38-,39+,40+/m1/s1 C41H59N8O19 -1 Marvin 26.1 7 2026-09-18 +CPD-24460 InChIKey MTLNXHHYRXUTGK-MFZVHKAFSA-M Marvin 26.1 7 2026-09-18 +CPD-24461 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C49H71N9O24 -2 Marvin 26.1 7 2026-09-18 +CPD-24461 InChI InChI=1S/C49H73N9O24/c1-16(29-17(2)52-43-33(56-29)44(74)58-49(50)57-43)51-22-8-6-21(7-9-22)10-23(65)34(67)24(66)14-75-48-40(73)36(69)28(80-48)15-76-45-31(54-19(4)63)38(71)41(26(12-60)78-45)82-47-32(55-20(5)64)39(72)42(27(13-61)79-47)81-46-30(53-18(3)62)37(70)35(68)25(11-59)77-46/h6-9,16,23-28,30-32,34-42,45-48,51,59-61,65-73H,10-15H2,1-5H3,(H,53,62)(H,54,63)(H,55,64)(H3,50,52,57,58,74)/p-2/t16-,23+,24-,25-,26-,27-,28-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,45-,46+,47+,48+/m1/s1 C49H71N9O24 -2 Marvin 26.1 7 2026-09-18 +CPD-24461 InChIKey WCQOCWDFNCYXBK-WEFYIXOCSA-L Marvin 26.1 7 2026-09-18 +CPD-24462 SMILE Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl6 0 Marvin 26.1 7 2026-09-18 +CPD-24462 InChI InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 C6Cl6 0 Marvin 26.1 7 2026-09-18 +CPD-24462 InChIKey CKAPSXZOOQJIBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24463 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=C(N(OO)c2cc1C)C(=O)NC([O-])=[NH+]3 C17H21N4O11P -2 Marvin 26.1 7 2026-09-18 +CPD-24463 InChI InChI=1S/C17H23N4O11P/c1-7-3-9-10(4-8(7)2)21(32-27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-33(28,29)30/h3-4,11-12,14,22-24,27H,5-6H2,1-2H3,(H2,28,29,30)(H2,18,19,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O11P -2 Marvin 26.1 7 2026-09-18 +CPD-24463 InChIKey SMYOLUWJGSPWQL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +CPD-24464 SMILE [O-]C1=C(C(C(=O)c2ccccc2)C(=O)O1)c1ccccc1 C17H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24464 InChI InChI=1S/C17H12O4/c18-15(12-9-5-2-6-10-12)14-13(16(19)21-17(14)20)11-7-3-1-4-8-11/h1-10,14,19H/p-1 C17H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24464 InChIKey VWEXBVBYYIPDPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24465 SMILE O=C1OCC(C1Cc1ccccc1)c1ccccc1 C17H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-24465 InChI InChI=1S/C17H16O2/c18-17-15(11-13-7-3-1-4-8-13)16(12-19-17)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2 C17H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-24465 InChIKey FFDCSQPPKHBZTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24466 SMILE 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CC([O-])=N[C@@H]1[C@@H](O)CC(OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-18 +CPD-24469 InChI InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23?/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-18 +CPD-24469 InChIKey TYALNJQZQRNQNQ-SKHIEIRWSA-L Marvin 26.1 7 2026-09-18 +CPD-24470 SMILE CC([O-])=N[C@@H]1[C@@H](O)CC(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-18 +CPD-24470 InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23?/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-18 +CPD-24470 InChIKey CILYIEBUXJIHCO-BNUYLMRTSA-L Marvin 26.1 7 2026-09-18 +CPD-24471 SMILE C[C@H]([C@H]1CC(C)=C(CO)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O7 0 Marvin 26.1 7 2026-09-18 +CPD-24471 InChI InChI=1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 C28H38O7 0 Marvin 26.1 7 2026-09-18 +CPD-24471 InChIKey HLZVPWRVYKJCMY-ZHLLBWASSA-N Marvin 26.1 7 2026-09-18 +CPD-24472 SMILE CC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-24472 InChI InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-24472 InChIKey SASUFNRGCZMRFD-JCUIILOWSA-N Marvin 26.1 7 2026-09-18 +CPD-24473 SMILE C[C@H]([C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-24473 InChI InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18?,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-24473 InChIKey FAZIYUIDUNHZRG-QUSHIGSFSA-N Marvin 26.1 7 2026-09-18 +CPD-24474 SMILE C[C@H]([C@H]1CC(C)=C(CO)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O7 0 Marvin 26.1 7 2026-09-18 +CPD-24474 InChI InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18?,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 C28H38O7 0 Marvin 26.1 7 2026-09-18 +CPD-24474 InChIKey XOKCBESGXYESDY-OCTQHUKHSA-N Marvin 26.1 7 2026-09-18 +CPD-24475 SMILE C[C@H]([C@H]1CC(C)=C(COC(C)=O)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C30H40O8 0 Marvin 26.1 7 2026-09-18 +CPD-24475 InChI InChI=1S/C30H40O8/c1-15-13-21(37-26(33)18(15)14-36-17(3)31)16(2)29(34)12-9-19-23-20(8-11-27(19,29)4)28(5)22(32)7-6-10-30(28,35)25-24(23)38-25/h6-7,16,19-21,23-25,34-35H,8-14H2,1-5H3/t16-,19+,20?,21-,23+,24+,25+,27+,28+,29+,30+/m1/s1 C30H40O8 0 Marvin 26.1 7 2026-09-18 +CPD-24475 InChIKey PUFCYARWBXASKN-RETSPRRYSA-N Marvin 26.1 7 2026-09-18 +CPD-24476 SMILE C[C@H]([C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-24476 InChI InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 +CPD-24476 InChIKey FBVUDUMNPFUQRB-PCLPIYRRSA-N Marvin 26.1 7 2026-09-18 +CPD-24477 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 C34H48O11 0 Marvin 26.1 7 2026-09-18 +CPD-24477 InChI InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1 C34H48O11 0 Marvin 26.1 7 2026-09-18 +CPD-24477 InChIKey WKCJIGSUKSPCKI-WNXUODGFSA-N Marvin 26.1 7 2026-09-18 +CPD-24478 SMILE C[C@H]([C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C34H48O12 0 Marvin 26.1 7 2026-09-18 +CPD-24478 InChI InChI=1S/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+,28-,30-,31+,32+,33+,34-/m1/s1 C34H48O12 0 Marvin 26.1 7 2026-09-18 +CPD-24478 InChIKey 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C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-18 +CPD-24488 InChIKey DWAUTGADWHNVCR-ZBCKJPIASA-D Marvin 26.1 7 2026-09-18 +CPD-24489 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24489 InChI InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-24489 InChIKey XPYBSIWDXQFNMH-PQLUHFTBSA-J Marvin 26.1 7 2026-09-18 +CPD-24490 SMILE OC[C@@H](O)[C@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-24490 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-24490 InChIKey ZKLLSNQJRLJIGT-PQLUHFTBSA-L Marvin 26.1 7 2026-09-18 +CPD-24492 SMILE CC[NH+](CC)CCOc1ccc(C)cc1 C13H22NO 1 Marvin 26.1 7 2026-09-18 +CPD-24492 InChI 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[CH3].[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H73CoN11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-24497 InChI InChI=1S/C48H73N11O8.CH3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);1H3;/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H73CoN11O8 -1 Marvin 26.1 7 2026-09-18 +CPD-24497 InChIKey VOECEIIMSIOLJH-VUCSARQQSA-K Marvin 26.1 7 2026-09-18 +CPD-24498 SMILE 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InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24602 InChIKey WLKCSMCLEKGITB-DBVSHIMFSA-M Marvin 26.1 7 2026-09-18 +CPD-24603 SMILE CC[C@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24603 InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24603 InChIKey LRWYBGFSVUBWMO-OKIFYYRFSA-M Marvin 26.1 7 2026-09-18 +CPD-24605 SMILE CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24605 InChI InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24605 InChIKey ZNEBXONKCYFJAF-MBRSJONVSA-M Marvin 26.1 7 2026-09-18 +CPD-24606 SMILE CC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24606 InChI InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24606 InChIKey ZNEBXONKCYFJAF-OUKOMXQNSA-M Marvin 26.1 7 2026-09-18 +CPD-2461 SMILE CC(CC([O-])=O)C([O-])=O C5H6O4 -2 Marvin 26.1 7 2026-09-18 +CPD-2461 InChI InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O4 -2 Marvin 26.1 7 2026-09-18 +CPD-2461 InChIKey WXUAQHNMJWJLTG-UHFFFAOYSA-L Marvin 26.1 7 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InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24612 InChIKey RFCYXKNVYQOCTM-PEPUZGFWSA-M Marvin 26.1 7 2026-09-18 +CPD-24613 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24613 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24613 InChIKey GVBURXXHWSCJSI-ZZHGHEOFSA-M Marvin 26.1 7 2026-09-18 +CPD-24614 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24614 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24614 InChIKey UXGXCGPWGSUMNI-YLMOWEDUSA-M Marvin 26.1 7 2026-09-18 +CPD-24615 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24615 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24615 InChIKey UXGXCGPWGSUMNI-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 +CPD-24616 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24616 InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24616 InChIKey NNPWRKSGORGTIM-HCCKYKKOSA-M Marvin 26.1 7 2026-09-18 +CPD-24619 SMILE CCCCC\C=C/C\C=C/[C@H](CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24619 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24619 InChIKey RGJSGXNKRWWCOQ-VEPOBDBYSA-M Marvin 26.1 7 2026-09-18 +CPD-2462 SMILE [O-]C(=O)C(C([O-])=O)c1ccccc1 C9H6O4 -2 Marvin 26.1 7 2026-09-18 +CPD-2462 InChI InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/p-2 C9H6O4 -2 Marvin 26.1 7 2026-09-18 +CPD-2462 InChIKey WWYDYZMNFQIYPT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-24621 SMILE CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24621 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24621 InChIKey PLWDMWAXENHPLY-LILDEJAOSA-M Marvin 26.1 7 2026-09-18 +CPD-24622 SMILE CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24622 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24622 InChIKey NPDSHTNEKLQQIJ-UINYOVNOSA-M Marvin 26.1 7 2026-09-18 +CPD-24623 SMILE CCCCC\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24623 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24623 InChIKey NPDSHTNEKLQQIJ-WXUVIADPSA-M Marvin 26.1 7 2026-09-18 +CPD-24624 SMILE CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24624 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24624 InChIKey HNICUWMFWZBIFP-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 +CPD-24625 SMILE CCCCC[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24625 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24625 InChIKey HNICUWMFWZBIFP-IRQZEAMPSA-M Marvin 26.1 7 2026-09-18 +CPD-24626 SMILE CCCCCC(=O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24626 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24626 InChIKey JHXAZBBVQSRKJR-BSZOFBHHSA-M Marvin 26.1 7 2026-09-18 +CPD-24627 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24627 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24627 InChIKey MEASLHGILYBXFO-XTDASVJISA-M Marvin 26.1 7 2026-09-18 +CPD-24628 SMILE CCCCC\C=C/C\C=C/CC(=O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24628 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24628 InChIKey STWROVCBKOAVDG-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 +CPD-24629 SMILE CCCCC\C=C/C=C/C(=O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24629 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24629 InChIKey SFIBXKABWRNYKQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-18 +CPD-24630 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24630 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24630 InChIKey VNYSSYRCGWBHLG-CBBLYLIKSA-M Marvin 26.1 7 2026-09-18 +CPD-24631 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24631 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24631 InChIKey VNYSSYRCGWBHLG-UKNWISKWSA-M Marvin 26.1 7 2026-09-18 +CPD-24632 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24632 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24632 InChIKey VNYSSYRCGWBHLG-CTOJTRLNSA-M Marvin 26.1 7 2026-09-18 +CPD-24633 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24633 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24633 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-18 +CPD-24634 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24634 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24634 InChIKey DZUXGQBLFALXCR-CDIPTNKSSA-M Marvin 26.1 7 2026-09-18 +CPD-24635 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24635 InChI InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24635 InChIKey KFGOFTHODYBSGM-ZUNNJUQCSA-M Marvin 26.1 7 2026-09-18 +CPD-24636 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24636 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24636 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-18 +CPD-24637 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24637 InChI InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24637 InChIKey XQXUYZDBZCLAQO-UNKHNRNISA-M Marvin 26.1 7 2026-09-18 +CPD-24641 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24641 InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13+/t19-/m1/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24641 InChIKey SKIQVURLERJJCK-RDCCVJQZSA-M Marvin 26.1 7 2026-09-18 +CPD-24642 SMILE CCCCCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24642 InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/p-1/b10-9-,13-12-,16-14+/t19-/m1/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24642 InChIKey LSADDRSUZRRBAN-FDSUASFTSA-M Marvin 26.1 7 2026-09-18 +CPD-24643 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24643 InChI InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24643 InChIKey YYIXZLMPKIFFGQ-ONNNWOQGSA-M Marvin 26.1 7 2026-09-18 +CPD-24644 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24644 InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,11-9-,17-14+/t19-/m0/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24644 InChIKey IUKXMNDGTWTNTP-OAHXIXLCSA-M Marvin 26.1 7 2026-09-18 +CPD-24645 SMILE OCCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 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7 2026-09-18 +CPD-24650 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24650 InChIKey XEYBRNLFEZDVAW-CLQOMRTCSA-M Marvin 26.1 7 2026-09-18 +CPD-24653 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24653 InChI InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24653 InChIKey BCTXZWCPBLWCRV-ZYADFMMDSA-M Marvin 26.1 7 2026-09-18 +CPD-24654 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24654 InChI InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24654 InChIKey DCFKVKFLEPMEGT-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 +CPD-24655 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24655 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24655 InChIKey YYZNJWZRJUGQCW-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 +CPD-24656 SMILE CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24656 InChI InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24656 InChIKey FFXKPSNQCPNORO-MBYQGORISA-M Marvin 26.1 7 2026-09-18 +CPD-24657 SMILE CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24657 InChI InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24657 InChIKey YXQCSWUATWXVGK-ZYADFMMDSA-M Marvin 26.1 7 2026-09-18 +CPD-24658 SMILE CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24658 InChI InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24658 InChIKey LINXWSBRRJSWHL-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 +CPD-24661 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24661 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,13-17,19-21H,2-4,7-12H2,1H3,(H,22,23)/p-1/b6-5-/t13-,14-,15+,16-,17+/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24661 InChIKey GVJFOESPWJTGPE-ZUSRYECPSA-M Marvin 26.1 7 2026-09-18 +CPD-24662 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-24662 InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-2/b7-6-,10-9-,13-12-,16-15- C22H33NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-24662 InChIKey YLEARPUNMCCKMP-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 +CPD-24663 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24663 InChI InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24663 InChIKey UMOAAMQGRRCHPA-GJCOWUBNSA-M Marvin 26.1 7 2026-09-18 +CPD-24664 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24664 InChI InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15- C24H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24664 InChIKey JKUDIEXTAYKJNX-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 +CPD-24665 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N[C@@H](C(C)C)C([O-])=O C25H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24665 InChI InChI=1S/C25H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h8-9,11-12,14-15,17-18,22,24H,4-7,10,13,16,19-21H2,1-3H3,(H,26,27)(H,28,29)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1 C25H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24665 InChIKey POHUGXZHPJSWDJ-FBDUAZINSA-M Marvin 26.1 7 2026-09-18 +CPD-24666 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-24666 InChI InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1 C23H35NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-24666 InChIKey ZECSOKFEQQDUCP-GDYZQIPQSA-L Marvin 26.1 7 2026-09-18 +CPD-24667 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N1CCC[C@H]1C([O-])=O C25H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24667 InChI InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-22-19-20-23(26)25(28)29/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,28,29)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 C25H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24667 InChIKey KXOCXVGPQMPJFO-PYLLGFJESA-M Marvin 26.1 7 2026-09-18 +CPD-24668 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24668 InChI InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24668 InChIKey AZIGEYVZEVXWAD-NZGURKHLSA-M Marvin 26.1 7 2026-09-18 +CPD-24669 SMILE CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24669 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24669 InChIKey OAZUCYZBXHOCES-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 +CPD-24670 SMILE C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24670 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/p-1/b4-2-,12-11+/t14-,15+,16-,17-,19-/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24670 InChIKey WTJYDBMHYPQFNJ-ZUVVJKHESA-M Marvin 26.1 7 2026-09-18 +CPD-24671 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24671 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24671 InChIKey PXGPLTODNUVGFL-JZFBHDEDSA-M Marvin 26.1 7 2026-09-18 +CPD-24672 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24672 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17+,18+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24672 InChIKey LOLJEILMPWPILA-WZDCOHRSSA-M Marvin 26.1 7 2026-09-18 +CPD-24673 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24673 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/p-1/t15-,16+,17+,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24673 InChIKey DPOINJQWXDTOSF-DODZYUBVSA-M Marvin 26.1 7 2026-09-18 +CPD-24674 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24674 InChI InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24674 InChIKey PPMOWWAALQWWLJ-NUKMUHRASA-M Marvin 26.1 7 2026-09-18 +CPD-24675 SMILE CCCCCC1OC1\C=C\C(=O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24675 InChI InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/p-1/b14-13+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24675 InChIKey RCMABBHQYMBYKV-BUHFOSPRSA-M Marvin 26.1 7 2026-09-18 +CPD-24676 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24676 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24676 InChIKey NTAYABHEVAQSJS-CDIPTNKSSA-M Marvin 26.1 7 2026-09-18 +CPD-24677 SMILE CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24677 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24677 InChIKey BISQPGCQOHLHQK-HDNPQISLSA-M Marvin 26.1 7 2026-09-18 +CPD-24678 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24678 InChI InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,11-9-,15-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24678 InChIKey YKIUQPPQZSVUED-OBYDOTQASA-M Marvin 26.1 7 2026-09-18 +CPD-24679 SMILE CCC(O)\C=C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24679 InChI InChI=1S/C20H30O4/c1-2-18(21)14-10-6-4-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h4-8,10-12,14-15,18-19,21-22H,2-3,9,13,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5-,12-8-,14-10+,15-11+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24679 InChIKey XFYXZNAYFJZWSH-WHXLDRDUSA-M Marvin 26.1 7 2026-09-18 +CPD-24680 SMILE CCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24680 InChI InChI=1S/C20H30O4/c1-2-18(21)14-10-8-9-12-16-19(22)15-11-6-4-3-5-7-13-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/p-1/b5-3-,9-8-,11-6-,14-10+,16-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24680 InChIKey RWHZIKMTLJOOEH-UGKOSZQGSA-M Marvin 26.1 7 2026-09-18 +CPD-24681 SMILE CCC(O)\C=C\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24681 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-12-16-19(22)15-10-7-5-3-4-6-8-13-17-20(23)24/h4-7,9-12,14-15,18-19,21-22H,2-3,8,13,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5-,12-9-,14-11+,15-10+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24681 InChIKey HIFJAIFWUBZVMA-CJNYYIDWSA-M Marvin 26.1 7 2026-09-18 +CPD-24682 SMILE CCCCCC(O)\C=C\C(O)C(O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24682 InChI InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24682 InChIKey NTVFQBIHLSPEGQ-BUHFOSPRSA-M Marvin 26.1 7 2026-09-18 +CPD-24683 SMILE CCCCCC(O)C(O)\C=C\C(O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24683 InChI InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24683 InChIKey MDIUMSLCYIJBQC-BUHFOSPRSA-M Marvin 26.1 7 2026-09-18 +CPD-24684 SMILE CCCCC[C@H](O)\C=C\[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24684 InChI InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+/t15-,16-,17-/m0/s1 C18H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24684 InChIKey NTVFQBIHLSPEGQ-MVFSOIOZSA-M Marvin 26.1 7 2026-09-18 +CPD-24685 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24685 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24685 InChIKey KJYIVXDPWBUJBQ-UHHGALCXSA-M Marvin 26.1 7 2026-09-18 +CPD-24686 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)C(=O)[CH-]C1=O C20H30O5 -2 Marvin 26.1 7 2026-09-18 +CPD-24686 InChI InChI=1S/C20H31O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-17,21H,2-11H2,1H3,(H,24,25)/q-1/p-1/b13-12+/t15-,16+,17+/m0/s1 C20H30O5 -2 Marvin 26.1 7 2026-09-18 +CPD-24686 InChIKey MZDCERSWUCKSBF-IYCNHOCDSA-M Marvin 26.1 7 2026-09-18 +CPD-24687 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24687 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,18+,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24687 InChIKey QPXXPLNAYDQELM-QNXXGYPUSA-M Marvin 26.1 7 2026-09-18 +CPD-24688 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24688 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,14-12-,15-13- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24688 InChIKey OHYKIJBTVXMLKX-MPQBXPHNSA-M Marvin 26.1 7 2026-09-18 +CPD-24689 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24689 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(25-20)18-19-22(23)24/h3-4,6-7,9-10,12-13,15-16,20-21H,2,5,8,11,14,17-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24689 InChIKey AOGOYVLLUIASTK-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +CPD-24690 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24690 InChI InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24690 InChIKey ROUDCKODIMKLNO-CTBSXBMHSA-M Marvin 26.1 7 2026-09-18 +CPD-24691 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24691 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24691 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-18 +CPD-24692 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24692 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24692 InChIKey CRDZYJSQHCXHEG-XLBFCUQGSA-M Marvin 26.1 7 2026-09-18 +CPD-24693 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24693 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24693 InChIKey ALWYOLKNLLFCAY-GYROAIJESA-M Marvin 26.1 7 2026-09-18 +CPD-24694 SMILE OCC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24694 InChI InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24694 InChIKey OIAXNIJCPGIEPH-LSBIKEGXSA-M Marvin 26.1 7 2026-09-18 +CPD-24695 SMILE C[C@@H](O)\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24695 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24695 InChIKey FRJZMMUVPROLHN-PXDZPDTHSA-M Marvin 26.1 7 2026-09-18 +CPD-24696 SMILE C[C@H](O)\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24696 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24696 InChIKey FRJZMMUVPROLHN-XEGNPPHTSA-M Marvin 26.1 7 2026-09-18 +CPD-24697 SMILE OCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24697 InChI InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24697 InChIKey OIAXNIJCPGIEPH-KBAXPYDNSA-M Marvin 26.1 7 2026-09-18 +CPD-24698 SMILE C[C@@H](O)\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24698 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24698 InChIKey FRJZMMUVPROLHN-KZPAZRNKSA-M Marvin 26.1 7 2026-09-18 +CPD-24699 SMILE C[C@H](O)\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24699 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24699 InChIKey FRJZMMUVPROLHN-PPFGPZQYSA-M Marvin 26.1 7 2026-09-18 +CPD-247 SMILE O\C(C([O-])=O)=C(/C=C/C=O)\C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-247 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4+ C7H4O6 -2 Marvin 26.1 7 2026-09-18 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CC\C=C/C[C@@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24702 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24702 InChIKey CRDZYJSQHCXHEG-HBMALMRFSA-M Marvin 26.1 7 2026-09-18 +CPD-24703 SMILE CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24703 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24703 InChIKey CRDZYJSQHCXHEG-SFVBTVKNSA-M Marvin 26.1 7 2026-09-18 +CPD-24704 SMILE CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24704 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24704 InChIKey VSRXYLYXIXYEST-KZTWKYQFSA-M Marvin 26.1 7 2026-09-18 +CPD-24705 SMILE CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-24705 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-24705 InChIKey OTZRAYGBFWZKMX-DVFCZEDWSA-M Marvin 26.1 7 2026-09-18 +CPD-24706 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24706 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24706 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-18 +CPD-24707 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24707 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,12-3-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24707 InChIKey RGZIXZYRGZWDMI-QXBXTPPVSA-M Marvin 26.1 7 2026-09-18 +CPD-24708 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24708 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24708 InChIKey YKIOHMXLFWMWKD-JJUYGIQRSA-M Marvin 26.1 7 2026-09-18 +CPD-24709 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24709 InChI InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24709 InChIKey QHOKDYBJJBDJGY-BVILWSOJSA-M Marvin 26.1 7 2026-09-18 +CPD-24710 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24710 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12- C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24710 InChIKey GPQVVJQEBXAKBJ-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 +CPD-24711 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24711 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,14-12-,15-13- C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24711 InChIKey DPZIOENSPXELQY-MPQBXPHNSA-M Marvin 26.1 7 2026-09-18 +CPD-24712 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24712 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21(24)18-19-22(25)26/h3-4,6-7,9-10,12-13,15-16,20-21,23-24H,2,5,8,11,14,17-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24712 InChIKey AKRBWLIIEKRUBD-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 +CPD-24713 SMILE CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-24713 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-24713 InChIKey YEESKJGWJFYOOK-KJGJJCHRSA-L Marvin 26.1 7 2026-09-18 +CPD-24714 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24714 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24714 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-18 +CPD-24716 SMILE CC\C=C/CC(O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24716 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24716 InChIKey KLLGGGQNRTVBSU-JDTPQGGVSA-M Marvin 26.1 7 2026-09-18 +CPD-24717 SMILE CCCCCC(O)\C=C\C=C/C\C=C/CCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24717 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24717 InChIKey HNBLUNXZQNJFRB-YSHIPJNPSA-M Marvin 26.1 7 2026-09-18 +CPD-24718 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24718 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24718 InChIKey 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InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-24725 InChIKey JLJNENVYAVKECZ-HRXVJLLUSA-M Marvin 26.1 7 2026-09-18 +CPD-24726 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24726 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24726 InChIKey PXGPLTODNUVGFL-NAPLMKITSA-M Marvin 26.1 7 2026-09-18 +CPD-24727 SMILE CC\C=C/C[C@H](O)\C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24727 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9-,14-10+/t17-,18-,19-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24727 InChIKey ZZMKOZNTEJVKRY-MCPYMSAWSA-M Marvin 26.1 7 2026-09-18 +CPD-24728 SMILE CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC([O-])=O)[C@H]2CCC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24728 InChI InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/p-1/b6-4-/t14-,15-,16?,17+/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24728 InChIKey CGCZPIJMGKLVTQ-PAJBVNRRSA-M Marvin 26.1 7 2026-09-18 +CPD-24729 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24729 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24729 InChIKey JBRPFYYLEQERPG-XTIXYJHRSA-M Marvin 26.1 7 2026-09-18 +CPD-24730 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24730 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t15-,16+,17+,18-,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24730 InChIKey LLQBSJQTCKVWTD-NFUXFLSFSA-M Marvin 26.1 7 2026-09-18 +CPD-24731 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C(=O)[CH-]C1=O C20H28O5 -2 Marvin 26.1 7 2026-09-18 +CPD-24731 InChI InChI=1S/C20H29O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-17,21H,2-3,5-6,8-11H2,1H3,(H,24,25)/q-1/p-1/b7-4-,13-12+/t15-,16+,17+/m0/s1 C20H28O5 -2 Marvin 26.1 7 2026-09-18 +CPD-24731 InChIKey LILIZXFYAOOVEA-DJUJBXLVSA-M Marvin 26.1 7 2026-09-18 +CPD-24732 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 +CPD-24732 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 +CPD-24732 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-18 +CPD-24733 SMILE CCCCCC(=O)\C=C\C=C/CCCCCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24733 InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b11-9-,17-14+ C20H33O3 -1 Marvin 26.1 7 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CCCCC[C@H](O)CC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24736 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,13-17,19-21H,2-4,7-12H2,1H3,(H,22,23)/p-1/b6-5-/t13-,14+,15+,16-,17-/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24736 InChIKey GVJFOESPWJTGPE-HPZMRQMNSA-M Marvin 26.1 7 2026-09-18 +CPD-24737 SMILE O[C@@H]1CC(=O)[C@H](CCC([O-])=O)[C@H]1CCC(=O)CCCCC([O-])=O C16H22O7 -2 Marvin 26.1 7 2026-09-18 +CPD-24737 InChI InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/p-2/t11-,12-,13-/m1/s1 C16H22O7 -2 Marvin 26.1 7 2026-09-18 +CPD-24737 InChIKey ZJAZCYLYLVCSNH-JHJVBQTASA-L Marvin 26.1 7 2026-09-18 +CPD-24738 SMILE CC\C=C/CC(=O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24738 InChI InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,16-18,20,22,25H,2,5,8-11,14H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,13-12+/t16-,17-,18+,20?/m0/s1 C20H29O6 -1 Marvin 26.1 7 2026-09-18 +CPD-24738 InChIKey VBOCUQKWEKUTTE-MRABZZIZSA-M Marvin 26.1 7 2026-09-18 +CPD-24739 SMILE [O-]C(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H28O4 -2 Marvin 26.1 7 2026-09-18 +CPD-24739 InChI InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,6-4-,9-7-,12-10- C20H28O4 -2 Marvin 26.1 7 2026-09-18 +CPD-24739 InChIKey BGOJKUCHTMYINI-DTLRTWKJSA-L Marvin 26.1 7 2026-09-18 +CPD-24740 SMILE CCCCC\C=C/C[C@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\C(O)CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24740 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/p-1/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-24740 InChIKey RZCPXIZGLPAGEV-SUHLLOIRSA-M Marvin 26.1 7 2026-09-18 +CPD-24742 SMILE CCCCCCCC\C=C\CCCCCCCCCCCC([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-24742 InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9+ C22H41O2 -1 Marvin 26.1 7 2026-09-18 +CPD-24742 InChIKey DPUOLQHDNGRHBS-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 +CPD-24743 SMILE 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C52H52N4O20 2 Marvin 26.1 7 2026-09-18 +CPD-24761 InChIKey TVPHRJQBMQBZAV-RJEFGVBDSA-P Marvin 26.1 7 2026-09-18 +CPD-24763 SMILE C[C@@H](O)C(=[N+]=N)C(=O)OC[C@H]([NH3+])C([O-])=O C7H12N3O5 1 Marvin 26.1 7 2026-09-18 +CPD-24763 InChI InChI=1S/C7H11N3O5/c1-3(11)5(10-9)7(14)15-2-4(8)6(12)13/h3-4,9,11H,2,8H2,1H3/p+1/t3-,4+/m1/s1 C7H12N3O5 1 Marvin 26.1 7 2026-09-18 +CPD-24763 InChIKey LPIWVQJPNOGGCL-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 +CPD-24765 SMILE ON(O)[C@@H](CC([O-])=O)C([O-])=O C4H5NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-24765 InChI InChI=1S/C4H7NO6/c6-3(7)1-2(4(8)9)5(10)11/h2,10-11H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H5NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-24765 InChIKey YBYXZVYDFGHKQO-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +CPD-24766 SMILE [O-]C(=O)C[C@H](N=O)C([O-])=O C4H3NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-24766 InChI InChI=1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H3NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-24766 InChIKey UPITYFJYCRTREW-REOHCLBHSA-L Marvin 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C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C[O-] C18H23N4O16P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24822 InChI InChI=1S/C18H28N4O16P2/c1-7-11(19-6-23)14(27)12(20-8(2)24)17(35-7)37-40(32,33)38-39(30,31)34-5-9-13(26)15(28)16(36-9)22-4-3-10(25)21-18(22)29/h3-4,6-7,9,11-17,26-28H,5H2,1-2H3,(H,19,23)(H,20,24)(H,30,31)(H,32,33)(H,21,25,29)/p-5/t7-,9-,11+,12-,13-,14+,15-,16-,17-/m1/s1 C18H23N4O16P2 -5 Marvin 26.1 7 2026-09-18 +CPD-24822 InChIKey MNNFOPXYMSSSNV-HCPLZNGASA-I Marvin 26.1 7 2026-09-18 +CPD-24824 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C43H71N11O21 0 Marvin 26.1 7 2026-09-18 +CPD-24826 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=O)C([O-])=N C92H143N9O25P2 -10 Marvin 26.1 7 2026-09-18 +CPD-24826 InChI InChI=1S/C92H153N9O25P2/c1-58(2)29-19-30-59(3)31-20-32-60(4)33-21-34-61(5)35-22-36-62(6)37-23-38-63(7)39-24-40-64(8)41-25-42-65(9)43-26-44-66(10)45-27-46-67(11)47-28-48-68(12)52-54-120-127(116,117)126-128(118,119)125-92-81(99-72(16)105)85(84(77(57-103)123-92)124-91-80(98-71(15)104)83(109)82(108)76(56-102)122-91)121-70(14)89(113)97-69(13)88(112)101-74(87(95)111)50-51-78(106)100-75(90(114)115)49-17-18-53-96-79(107)55-73(93)86(94)110/h29,31,33,35,37,39,41,43,45,47,52,69-70,73-77,80-85,91-92,102-103,108-109H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-57,93H2,1-16H3,(H2,94,110)(H2,95,111)(H,96,107)(H,97,113)(H,98,104)(H,99,105)(H,100,106)(H,101,112)(H,114,115)(H,116,117)(H,118,119)/p-10/b59-31+,60-33+,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-52-/t69-,70+,73+,74+,75-,76+,77+,80+,81+,82+,83+,84+,85+,91-,92+/m0/s1 C92H143N9O25P2 -10 Marvin 26.1 7 2026-09-18 +CPD-24826 InChIKey RBGAGWHSIFQQNM-PLLIQWFRSA-D Marvin 26.1 7 2026-09-18 +CPD-24828 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC([O-])=O)C=CC1=O C16H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24828 InChI InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m0/s1 C16H23O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24828 InChIKey SZVNKXCDJUBPQO-DWMAKUKJSA-M Marvin 26.1 7 2026-09-18 +CPD-24829 SMILE CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O C47H82O7 0 Marvin 26.1 7 2026-09-18 +CPD-24829 InChI InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40-,42-,43+,44-,45+,46+,47-/m1/s1 C47H82O7 0 Marvin 26.1 7 2026-09-18 +CPD-24829 InChIKey WGLLNBXQHLWMOQ-HJUIBCSUSA-N Marvin 26.1 7 2026-09-18 +CPD-2483 SMILE [NH3+][C@H]1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-2483 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1 C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-2483 InChIKey DYDCUQKUCUHJBH-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CPD-24830 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1O[C@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H](O)[C@H]1O C38H60O13P -1 Marvin 26.1 7 2026-09-18 +CPD-24832 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccc(cc2c1O)C([O-])=O C51H71O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24832 InChI InChI=1S/C51H72O4/c1-37(2)17-10-18-38(3)19-11-20-39(4)21-12-22-40(5)23-13-24-41(6)25-14-26-42(7)27-15-28-43(8)29-16-30-44(9)31-32-45-36-49(52)47-34-33-46(51(54)55)35-48(47)50(45)53/h17,19,21,23,25,27,29,31,33-36,52-53H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,54,55)/p-1/b38-19+,39-21+,40-23+,41-25+,42-27+,43-29+,44-31+ C51H71O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24832 InChIKey HXSTVRJUCRUIJD-STGMVRLJSA-M Marvin 26.1 7 2026-09-18 +CPD-24833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccc(cc2c1O)C([O-])=O C41H55O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24833 InChI InChI=1S/C41H56O4/c1-29(2)13-8-14-30(3)15-9-16-31(4)17-10-18-32(5)19-11-20-33(6)21-12-22-34(7)23-24-35-28-39(42)37-26-25-36(41(44)45)27-38(37)40(35)43/h13,15,17,19,21,23,25-28,42-43H,8-12,14,16,18,20,22,24H2,1-7H3,(H,44,45)/p-1/b30-15+,31-17+,32-19+,33-21+,34-23+ C41H55O4 -1 Marvin 26.1 7 2026-09-18 +CPD-24833 InChIKey AFLBTLBIGAMOTF-LVYXLONPSA-M Marvin 26.1 7 2026-09-18 +CPD-24834 SMILE C1CCOC1 C4H8O 0 Marvin 26.1 7 2026-09-18 +CPD-24834 InChI InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 C4H8O 0 Marvin 26.1 7 2026-09-18 +CPD-24834 InChIKey WYURNTSHIVDZCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24835 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 +CPD-24835 InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/p-1/t17-,19-,20+,21-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 +CPD-24835 InChIKey NLZCOTZRUWYPTP-MIUGBVLSSA-M Marvin 26.1 7 2026-09-18 +CPD-24836 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 +CPD-24836 InChI InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/p-1/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 +CPD-24836 InChIKey YFVGIJBUXMQFOF-PJOVQGMDSA-M Marvin 26.1 7 2026-09-18 +CPD-24837 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])c(OC)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C29H33O15 -1 Marvin 26.1 7 2026-09-18 +CPD-24837 InChI InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/p-1/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 C29H33O15 -1 Marvin 26.1 7 2026-09-18 +CPD-24837 InChIKey DUXQKCCELUKXOE-CBBZIXHGSA-M Marvin 26.1 7 2026-09-18 +CPD-24843 SMILE C[C@@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24843 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24843 InChIKey JVTAAEKCZFNVCJ-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +CPD-24844 SMILE C[C@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24844 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24844 InChIKey JVTAAEKCZFNVCJ-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-24845 SMILE CC(O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24845 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-24845 InChIKey JVTAAEKCZFNVCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-24846 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C(=O)O[C@H](C)C([O-])=O)C([O-])=O C41H54N8O29P2 -10 Marvin 26.1 7 2026-09-18 +CPD-24846 InChI InChI=1S/C41H64N8O29P2/c1-15(32(57)47-22(38(64)65)9-10-25(52)46-21(8-6-7-20(42)37(62)63)34(59)44-16(2)39(66)74-18(4)36(60)61)43-33(58)17(3)73-31-27(45-19(5)51)40(76-23(13-50)29(31)55)77-80(70,71)78-79(68,69)72-14-24-28(54)30(56)35(75-24)49-12-11-26(53)48-41(49)67/h11-12,15-18,20-24,27-31,35,40,50,54-56H,6-10,13-14,42H2,1-5H3,(H,43,58)(H,44,59)(H,45,51)(H,46,52)(H,47,57)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H,48,53,67)/p-10/t15-,16+,17+,18+,20+,21-,22+,23+,24+,27+,28+,29+,30+,31+,35+,40+/m0/s1 C41H54N8O29P2 -10 Marvin 26.1 7 2026-09-18 +CPD-24846 InChIKey VSLSOBWWVNOTRU-BDOUOXQFSA-D Marvin 26.1 7 2026-09-18 +CPD-24847 SMILE C[C@@H](OC(=O)[C@@H](C)N=C([O-])[C@H](CCC[C@@H]([NH3+])C([O-])=O)N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=O C87H133N6O24P2 -9 Marvin 26.1 7 2026-09-18 +CPD-24847 InChI InChI=1S/C87H142N6O24P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-112-118(108,109)117-119(110,111)116-87-77(91-71(17)95)79(78(97)75(55-94)115-87)113-69(15)81(99)89-67(13)80(98)93-74(85(105)106)51-52-76(96)92-73(50-28-49-72(88)84(103)104)82(100)90-68(14)86(107)114-70(16)83(101)102/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,94,97H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,99)(H,90,100)(H,91,95)(H,92,96)(H,93,98)(H,101,102)(H,103,104)(H,105,106)(H,108,109)(H,110,111)/p-9/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69+,70+,72+,73-,74+,75+,77+,78+,79+,87+/m0/s1 C87H133N6O24P2 -9 Marvin 26.1 7 2026-09-18 +CPD-24847 InChIKey LPWPPBSCTDPICI-OWVXFESGSA-E Marvin 26.1 7 2026-09-18 +CPD-24848 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C(=O)O[C@H](C)C([O-])=O)C([O-])=O C95H145N7O29P2 -10 Marvin 26.1 7 2026-09-18 +CPD-24848 InChI 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InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/p-6/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26+,27-/m0/s1 C27H38N4O17 -6 Marvin 26.1 7 2026-09-18 +CPD-24853 InChIKey ZIRNZNIZUAXLNB-QRZOAFCBSA-H Marvin 26.1 7 2026-09-18 +CPD-24854 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@@H]([NH3+])CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C47H68N10O25 -10 Marvin 26.1 7 2026-09-18 +CPD-24854 InChI 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InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/p-1/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 C55H85O24 -1 Marvin 26.1 7 2026-09-18 +CPD-24857 InChIKey AXNVHPCVMSNXNP-OXPBSUTMSA-M Marvin 26.1 7 2026-09-18 +CPD-24859 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H57N7O21 -2 Marvin 26.1 7 2026-09-18 +CPD-24860 SMILE CN1CCC[NH+]=C1\C=C\c1cccc(O)c1 C13H17N2O 1 Marvin 26.1 7 2026-09-18 +CPD-24860 InChI InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/p+1/b7-6+ C13H17N2O 1 Marvin 26.1 7 2026-09-18 +CPD-24860 InChIKey VRYKTHBAWRESFI-VOTSOKGWSA-O Marvin 26.1 7 2026-09-18 +CPD-24861 SMILE CN1CCC[NH+]=C1\C=C\c1sccc1C C12H17N2S 1 Marvin 26.1 7 2026-09-18 +CPD-24861 InChI InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/p+1/b5-4+ C12H17N2S 1 Marvin 26.1 7 2026-09-18 +CPD-24861 InChIKey NVEPPWDVLBMNMB-SNAWJCMRSA-O Marvin 26.1 7 2026-09-18 +CPD-24862 SMILE *[S][Ni]1([S]*)[S](*)~[Fe]([C]#N)([C]#N)([C]#[O+])~[S]1* C3FeN2NiOS4 1 Marvin 26.1 7 2026-09-18 +CPD-24863 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-18 +CPD-24863 InChI 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InChI=1S/C42H72O36/c43-1-8-15(48)19(52)26(59)37(69-8)66-6-13-16(49)21(54)28(61)40(74-13)78-35-18(51)9(2-44)70-38(31(35)64)67-7-14-17(50)20(53)27(60)39(73-14)76-33-11(4-46)72-42(30(63)23(33)56)77-34-12(5-47)71-41(29(62)24(34)57)75-32-10(3-45)68-36(65)25(58)22(32)55/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36?,37+,38+,39-,40-,41-,42-/m1/s1 C42H72O36 0 Marvin 26.1 7 2026-09-18 +CPD-24864 InChIKey YENCWDAXEAYUDD-KICIQLIBSA-N Marvin 26.1 7 2026-09-18 +CPD-24866 SMILE C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-24866 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-24866 InChIKey ZVAHHEYPLKVJSO-RSJOWCBRSA-N Marvin 26.1 7 2026-09-18 +CPD-24868 SMILE C[C@H]1C[C@@H](O)[C@H](O)C(O)O1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-24868 InChI InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-24868 InChIKey BJBURJZEESAQPG-AMVSKUEXSA-N Marvin 26.1 7 2026-09-18 +CPD-24869 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-24869 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD-24869 InChIKey RGHNJXZEOKUKBD-NRXMZTRTSA-M Marvin 26.1 7 2026-09-18 +CPD-24871 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H16N3O10S -5 Marvin 26.1 7 2026-09-18 +CPD-24871 InChI InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)/p-5/t6-,7-,8?/m0/s1 C14H16N3O10S -5 Marvin 26.1 7 2026-09-18 +CPD-24871 InChIKey PWCIUOASSAHGHI-WPZUCAASSA-I Marvin 26.1 7 2026-09-18 +CPD-24872 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-24872 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +CPD-24872 InChIKey GUBGYTABKSRVRQ-NIUKIHERSA-N Marvin 26.1 7 2026-09-18 +CPD-24873 SMILE Oc1ccccc1C(S)=S C7H6OS2 0 Marvin 26.1 7 2026-09-18 +CPD-24873 InChI InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) C7H6OS2 0 Marvin 26.1 7 2026-09-18 +CPD-24873 InChIKey AJQLEJAVGARHGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24875 SMILE CC(C)c1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 C22H20FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24875 InChI InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/p-1/b19-10- C22H20FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24875 InChIKey QCXBVGNDRYQVJO-GRSHGNNSSA-M Marvin 26.1 7 2026-09-18 +CPD-24877 SMILE Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)C(=O)NCCC([O-])=O C17H13N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-24877 InChI InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/p-2/b20-19+ C17H13N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD-24877 InChIKey IPOKCKJONYRRHP-FMQUCBEESA-L Marvin 26.1 7 2026-09-18 +CPD-24883 SMILE CCCc1c2OC(=CC(=O)c2cc2C(=O)C=C(N(CC)c12)C([O-])=O)C([O-])=O C19H15NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-24883 InChI InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2 C19H15NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-24883 InChIKey RQTOOFIXOKYGAN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-24896 SMILE CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O C13H19N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-24896 InChI InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 C13H19N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-24896 InChIKey HTNPEHXGEKVIHG-QCNRFFRDSA-N Marvin 26.1 7 2026-09-18 +CPD-24897 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O C9H13N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-24897 InChI InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1 C9H13N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-24897 InChIKey XCUAIINAJCDIPM-XVFCMESISA-N Marvin 26.1 7 2026-09-18 +CPD-24899 SMILE C[C@H](CC([O-])=O)[NH2+]CC([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-24899 InChI InChI=1S/C6H11NO4/c1-4(2-5(8)9)7-3-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-24899 InChIKey VRGLRLBEHJTRMK-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-24900 SMILE C[C@H](CC([O-])=O)[N+]#[C-] C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24900 InChI InChI=1S/C5H7NO2/c1-4(6-2)3-5(7)8/h4H,3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24900 InChIKey IRAFDPURHLLFIK-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-24901 SMILE C[C@H](CC([O-])=O)[NH2+]C(O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24901 InChI InChI=1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/p-1/t3-,5?/m1/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24901 InChIKey JHNXGAXXJGEJGB-VXPOTGITSA-M Marvin 26.1 7 2026-09-18 +CPD-24902 SMILE C[C@H](CC([O-])=NCCCC[C@@H](CO)N=C([O-])C[C@@H](C)[N+]#[C-])[N+]#[C-] C16H24N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-24902 InChI InChI=1S/C16H26N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/p-2/t12-,13-,14+/m1/s1 C16H24N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-24902 InChIKey OWRVBXRUAASKRV-MCIONIFRSA-L Marvin 26.1 7 2026-09-18 +CPD-24903 SMILE C[C@H](CC([O-])=NCCCC[C@@H](CCC(C)=O)N=C([O-])C[C@@H](C)[N+]#[C-])[N+]#[C-] C19H28N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-24903 InChI InChI=1S/C19H30N4O3/c1-14(20-4)12-18(25)22-11-7-6-8-17(10-9-16(3)24)23-19(26)13-15(2)21-5/h14-15,17H,6-13H2,1-3H3,(H,22,25)(H,23,26)/p-2/t14-,15-,17+/m1/s1 C19H28N4O3 -2 Marvin 26.1 7 2026-09-18 +CPD-24903 InChIKey HBWGEGJJABGDJL-INMHGKMJSA-L Marvin 26.1 7 2026-09-18 +CPD-24904 SMILE C\C=C\C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H18N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-24904 InChI InChI=1S/C14H18N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4H2,1H3,(H,23,24)(H2,15,16,17)/b3-2+/t7-,10-,11-,14-/m1/s1 C14H18N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-24904 InChIKey UNFTUPIAGYZQFW-YPPKKJEXSA-N Marvin 26.1 7 2026-09-18 +CPD-24905 SMILE C[C@H](CC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[N+]#[C-] C15H19N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-24905 InChI InChI=1S/C15H19N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h5-8,11-12,15,23-24H,3-4H2,1H3,(H,25,26)(H2,16,18,19)/t7-,8-,11-,12-,15-/m1/s1 C15H19N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-24905 InChIKey JBFSKHOPBPNSQO-RLNMVWRESA-N Marvin 26.1 7 2026-09-18 +CPD-24906 SMILE OC(=O)\C=C\[*] C3H3O2 0 Marvin 26.1 7 2026-09-18 +CPD-24907 SMILE [O-]C(=O)C[NH2+][C@H]([*])CC([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-24908 SMILE OC([NH2+][C@H]([*])CC([O-])=O)C([O-])=O C5H7NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-24909 SMILE [O-]C(=O)C[C@@H]([*])[N+]#[C-] C4H3NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-24910 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O C16H27N7O8P 1 Marvin 26.1 7 2026-09-18 +CPD-24910 InChI InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(26)31-32(27,28)29-5-9-11(24)12(25)15(30-9)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24-25H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+1/t8-,9+,11+,12+,15+/m0/s1 C16H27N7O8P 1 Marvin 26.1 7 2026-09-18 +CPD-24910 InChIKey RZWIOOBQBMRZTQ-OPYVMVOTSA-O Marvin 26.1 7 2026-09-18 +CPD-24911 SMILE OC[C@H](CCCCNC(=O)C[C@@H]([*])[N+]#[C-])NC(=O)C[C@@H]([*])[N+]#[C-] C14H20N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-24912 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C=CC=C1C([O-])=O C15H13NO9 -4 Marvin 26.1 7 2026-09-18 +CPD-24912 InChI InChI=1S/C15H17NO9/c1-7(13(20)16-9(15(23)24)5-6-11(17)18)25-10-4-2-3-8(12(10)19)14(21)22/h2-4,9-10,12,19H,1,5-6H2,(H,16,20)(H,17,18)(H,21,22)(H,23,24)/p-4/t9-,10-,12-/m0/s1 C15H13NO9 -4 Marvin 26.1 7 2026-09-18 +CPD-24912 InChIKey SYHKPNAMUNWTOX-NHCYSSNCSA-J Marvin 26.1 7 2026-09-18 +CPD-24913 SMILE CC(=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C8H9NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-24913 InChI InChI=1S/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/p-2/t5-/m0/s1 C8H9NO6 -2 Marvin 26.1 7 2026-09-18 +CPD-24913 InChIKey JHLSCKRPFIRSSX-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +CPD-24915 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1 C12H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-24915 InChI InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H C12H8Cl2O2 0 Marvin 26.1 7 2026-09-18 +CPD-24915 InChIKey BYNQFCJOHGOKSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24918 SMILE C=CCSC#N C4H5NS 0 Marvin 26.1 7 2026-09-18 +CPD-24918 InChI InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2 C4H5NS 0 Marvin 26.1 7 2026-09-18 +CPD-24918 InChIKey IFVYHJRLWCUVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24920 SMILE Cc1ncsc1C=C C6H7NS 0 Marvin 26.1 7 2026-09-18 +CPD-24920 InChI InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 C6H7NS 0 Marvin 26.1 7 2026-09-18 +CPD-24920 InChIKey QUAMMXIRDIIGDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-24921 SMILE 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C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24925 InChI InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/p-1/b10-8- C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-24925 InChIKey PNTMGOUAICFJQK-NTMALXAHSA-M Marvin 26.1 7 2026-09-18 +CPD-24926 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-24926 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD-24926 InChIKey NGHMDNPXVRFFGS-QWWZWVQMSA-L Marvin 26.1 7 2026-09-18 +CPD-24928 SMILE OC[C@H]1O[C@@H](OC(=O)[C@H](O)Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-24928 InChI InChI=1S/C15H20O8/c16-7-10-11(18)12(19)13(20)15(22-10)23-14(21)9(17)6-8-4-2-1-3-5-8/h1-5,9-13,15-20H,6-7H2/t9-,10-,11-,12+,13-,15+/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-24928 InChIKey DQDHUJRGSAIBJC-LREAXHOUSA-N Marvin 26.1 7 2026-09-18 +CPD-24929 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O 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InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/p-1 C18H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25049 InChIKey OFPXSFXSNFPTHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25053 SMILE CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C([O-])=O C16H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25053 InChI InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/p-1 C16H13N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25053 InChIKey SGRYPYWGNKJSDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25054 SMILE [O-]C(=O)COc1nn(Cc2ccccc2)c2ccccc12 C16H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25054 InChI InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p-1 C16H13N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25054 InChIKey BYFMCKSPFYVMOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25055 SMILE CCCCOc1ccc(CC([O-])=NO)cc1 C12H16NO3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H17N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q-1 C19H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25058 InChIKey YYEYMYOZWRXQEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25059 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2sc(Cl)cc2S1(=O)=O C13H9ClN3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25059 InChI InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)/p-1 C13H9ClN3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25059 InChIKey WLHQHAUOOXYABV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25060 SMILE CN1c2ccccc2Sc2ccc(CC([O-])=O)cc12 C15H12NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-25060 InChI InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1 C15H12NO2S -1 Marvin 26.1 7 2026-09-18 +CPD-25060 InChIKey LMINNBXUMGNKMM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25061 SMILE CC1=CN(C(=O)C=C1)c1ccccc1 C12H11NO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1 C19H21N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25071 InChIKey FLWFHHFTIRLFPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25072 SMILE [O-]C(Cc1ccc(cc1)-c1ccccc1)=[NH+]c1ccccn1 C19H16N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25072 InChI InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) C19H16N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25072 InChIKey PWHROYKAGRUWDQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25073 SMILE CC(C)Cc1ccc(cc1)C(C)C([O-])=NO C13H18NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25073 InChI InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/p-1 C13H18NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25073 InChIKey BYPIURIATSUHDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25074 SMILE CCCCC1C([O-])=NN(C1=O)c1ccccc1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25074 InChI InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/p-1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25074 InChIKey REOJLIXKJWXUGB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25075 SMILE O.CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H21N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25075 InChI InChI=1S/C19H19N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,22H,2-3,9H2,1H3;1H2/q-1; C19H21N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25075 InChIKey HVIKUSBFMLZOSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25077 SMILE CCCN1c2[nH]cnc2C([O-])=NC1=O C8H9N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25077 InChI InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/p-1 C8H9N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25077 InChIKey SIQPXVQCUCHWDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25078 SMILE CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C14H18N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25078 InChI InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 C14H18N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25078 InChIKey PXWLVJLKJGVOKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25080 SMILE [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25080 InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25080 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25081 SMILE COc1cc(cc(OC)c1O)C(C)=O C10H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-25081 InChI InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-25081 InChIKey OJOBTAOGJIWAGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25082 SMILE CC(C)\N=C1/C=C2N(c3ccc(Cl)cc3)c3ccccc3N=C2C=C1Nc1ccc(Cl)cc1 C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 +CPD-25082 InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 +CPD-25082 InChIKey WDQPAMHFFCXSNU-BGABXYSRSA-N Marvin 26.1 7 2026-09-18 +CPD-25083 SMILE [O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25083 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25083 InChIKey OZWKMVRBQXNZKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25084 SMILE Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25084 InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25084 InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25086 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 C17H14O4S 0 Marvin 26.1 7 2026-09-18 +CPD-25086 InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 C17H14O4S 0 Marvin 26.1 7 2026-09-18 +CPD-25086 InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25087 SMILE [O-]C(=O)Cc1ccc(OCC=C)c(Cl)c1 C11H10ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25087 InChI InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/p-1 C11H10ClO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25087 InChIKey ARHWPKZXBHOEEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25088 SMILE OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-18 +CPD-25088 InChI InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) C19H17ClN2O4 0 Marvin 26.1 7 2026-09-18 +CPD-25088 InChIKey GWOFUCIGLDBNKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25090 SMILE CCCCC1(COC(=O)CCC([O-])=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C24H25N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-25090 InChI InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)/p-1 C24H25N2O6 -1 Marvin 26.1 7 2026-09-18 +CPD-25090 InChIKey ONWXNHPOAGOMTG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25091 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2sccc2S1(=O)=O C13H10N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25091 InChI InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)/p-1 C13H10N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25091 InChIKey LZNWYQJJBLGYLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25092 SMILE CC(C([O-])=O)c1ccc(s1)C(=O)c1ccccc1 C14H11O3S -1 Marvin 26.1 7 2026-09-18 +CPD-25092 InChI InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/p-1 C14H11O3S -1 Marvin 26.1 7 2026-09-18 +CPD-25092 InChIKey GUHPRPJDBZHYCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 C22H27N2O2S 1 Marvin 26.1 7 2026-09-18 +CPD-25096 InChI InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1 C22H27N2O2S 1 Marvin 26.1 7 2026-09-18 +CPD-25096 InChIKey PWVXXGRKLHYWKM-LJQANCHMSA-O Marvin 26.1 7 2026-09-18 +CPD-25097 SMILE C[C@@H](C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25097 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m1/s1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25097 InChIKey PUXBGTOOZJQSKH-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +CPD-25098 SMILE C[C@H](C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25098 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m0/s1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25098 InChIKey PUXBGTOOZJQSKH-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +CPD-25099 SMILE COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F C17H14F3N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-25099 InChI InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25) C17H14F3N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-25099 InChIKey WAZQAZKAZLXFMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-251 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-18 +CPD-251 InChI InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-18 +CPD-251 InChIKey CFYSKMXAQIWPNE-SBECISRQSA-L Marvin 26.1 7 2026-09-18 +CPD-25100 SMILE CC1=C(CC(=O)OCCCCO[N+]([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C24H24FNO6S 0 Marvin 26.1 7 2026-09-18 +CPD-25100 InChI InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13- C24H24FNO6S 0 Marvin 26.1 7 2026-09-18 +CPD-25100 InChIKey CMZSMYLJISCEDU-BKUYFWCQSA-N Marvin 26.1 7 2026-09-18 +CPD-25101 SMILE CSc1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 C20H16FO2S -1 Marvin 26.1 7 2026-09-18 +CPD-25101 InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO2S -1 Marvin 26.1 7 2026-09-18 +CPD-25101 InChIKey LFWHFZJPXXOYNR-MFOYZWKCSA-M Marvin 26.1 7 2026-09-18 +CPD-25102 SMILE COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O C16H13ClFN3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-25102 InChI InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23) C16H13ClFN3O3S 0 Marvin 26.1 7 2026-09-18 +CPD-25102 InChIKey KYXDNECMRLFQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25104 SMILE C[C@H](C([O-])=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1 C16H11FNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25104 InChI InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/p-1/t9-/m0/s1 C16H11FNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25104 InChIKey ARPYQKTVRGFPIS-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 +CPD-25105 SMILE CN1C(C(=O)N=C2NOC(C)=C2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-25105 InChI InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD-25105 InChIKey YYUAYBYLJSNDCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25108 SMILE NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F C16H11F4N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25108 InChI InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) C16H11F4N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25108 InChIKey TTZNQDOUNXBMJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25109 SMILE CC(C([O-])=O)c1ccc(cc1)-c1cn2ccccc2n1 C16H13N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25109 InChI InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)/p-1 C16H13N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25109 InChIKey OJGQFYYLKNCIJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25110 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=NO)c2c1 C19H16ClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25110 InChI InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)/p-1 C19H16ClN2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25110 InChIKey AJRNYCDWNITGHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25111 SMILE COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F C17H12ClF3N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25111 InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C17H12ClF3N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25111 InChIKey PQUGCKBLVKJMNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25112 SMILE CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc([NH+]=C(C)[O-])c2C1=O C22H24N2O7S 0 Marvin 26.1 7 2026-09-18 +CPD-25112 InChI InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 C22H24N2O7S 0 Marvin 26.1 7 2026-09-18 +CPD-25112 InChIKey IMOZEMNVLZVGJZ-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 +CPD-25113 SMILE OB1OCc2cc(Oc3ccc(cc3)C#N)ccc12 C14H10BNO3 0 Marvin 26.1 7 2026-09-18 +CPD-25113 InChI InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2 C14H10BNO3 0 Marvin 26.1 7 2026-09-18 +CPD-25113 InChIKey USZAGAREISWJDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25114 SMILE Oc1ccc(cc1C([O-])=O)-n1c2CCc3ccccc3-c2cc1-c1ccccc1 C25H18NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25114 InChI InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)/p-1 C25H18NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25114 InChIKey HAWWPSYXSLJRBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25115 SMILE Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1 C15H11BrNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25115 InChI InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1 C15H11BrNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25115 InChIKey ZBPLOVFIXSTCRZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25117 SMILE CC(C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25117 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25117 InChIKey PUXBGTOOZJQSKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25119 SMILE C[NH+](C)CCC1=CNc2ccc(CS(=O)(=O)N3CCCC3)cc12 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 +CPD-25119 InChI InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 +CPD-25119 InChIKey WKEMJKQOLOHJLZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25120 SMILE COc1cc(ccc1O)C(C)=O C9H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-25120 InChI InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-25120 InChIKey DFYRUELUNQRZTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25122 SMILE CCc1cccc2c3CCOC(CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25122 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25122 InChIKey NNYBQONXHNTVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25125 SMILE CC(C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25125 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25125 InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25126 SMILE CN1C(C([O-])=[NH+]c2ncc(C)s2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25126 InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25126 InChIKey ZRVUJXDFFKFLMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25129 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2ccccc2S1(=O)=O C15H12N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25129 InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/p-1 C15H12N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25129 InChIKey QYSPLQLAKJAUJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25130 SMILE Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)S(=O)(=O)[N-]c1ccccn1 C18H12N4O5S -2 Marvin 26.1 7 2026-09-18 +CPD-25130 InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11H,(H3,19,20,22,23,24,25)/p-2 C18H12N4O5S -2 Marvin 26.1 7 2026-09-18 +CPD-25130 InChIKey UABZGIZRSKANIE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25131 SMILE CC(N(O)C([O-])=[NH2+])c1cc2ccccc2s1 C11H12N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25131 InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) C11H12N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25131 InChIKey MWLSOWXNZPKENC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25133 SMILE [O-]C(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl C16H12Cl2NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25133 InChI InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/p-1 C16H12Cl2NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25133 InChIKey MNIPYSSQXLZQLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25134 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC([O-])=O)c2c1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 +CPD-25134 InChI InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 +CPD-25134 InChIKey FSQKKOOTNAMONP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25135 SMILE COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C([O-])=O C28H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25135 InChI InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/p-1 C28H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25135 InChIKey LZCDAPDGXCYOEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25137 SMILE CN1N(C(=O)C=C1C)c1ccccc1 C11H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25137 InChI InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C11H12N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25137 InChIKey VEQOALNAAJBPNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25139 SMILE C[C@@H](C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25139 InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m1/s1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25139 InChIKey SYTBZMRGLBWNTM-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +CPD-25140 SMILE Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25140 InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 +CPD-25140 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25141 SMILE C[C@H](C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25141 InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m0/s1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25141 InChIKey SYTBZMRGLBWNTM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +CPD-25143 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25143 InChI InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25143 InChIKey JHJJOYHHWIGMHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25145 SMILE CCc1cccc2c3CCO[C@](CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25145 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m1/s1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25145 InChIKey NNYBQONXHNTVIJ-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 +CPD-25146 SMILE Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 C16H14N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-25146 InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) C16H14N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-25146 InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25147 SMILE Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25147 InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C15H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25147 InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25148 SMILE CCC([O-])=NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1 C19H17N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25148 InChI InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)/p-1 C19H17N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25148 InChIKey TZRHLKRLEZJVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25149 SMILE Cc1ccc(Nc2c(F)cccc2Cl)c(CC([O-])=O)c1 C15H12ClFNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25149 InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/p-1 C15H12ClFNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25149 InChIKey KHPKQFYUPIUARC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25150 SMILE Nc1c(CC([O-])=N)cccc1C(=O)c1ccccc1 C15H13N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25150 InChI InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)/p-1 C15H13N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25150 InChIKey QEFAQIPZVLVERP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25151 SMILE C[C@H](C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25151 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25151 InChIKey DKYWVDODHFEZIM-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD-25152 SMILE CN1C2=C(OC(=O)N(C2=O)c2ccccn2)c2ccccc2S1(=O)=O C16H11N3O5S 0 Marvin 26.1 7 2026-09-18 +CPD-25152 InChI InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3 C16H11N3O5S 0 Marvin 26.1 7 2026-09-18 +CPD-25152 InChIKey OEHFRZLKGRKFAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25153 SMILE CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O C17H20O5S 0 Marvin 26.1 7 2026-09-18 +CPD-25153 InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C17H20O5S 0 Marvin 26.1 7 2026-09-18 +CPD-25153 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25154 SMILE Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F C14H10F3N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25154 InChI InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/p-1 C14H10F3N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25154 InChIKey NOOCSNJCXJYGPE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25155 SMILE CC(C)Cc1ccc(CC([O-])=O)cc1 C12H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25155 InChI InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)/p-1 C12H15O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25155 InChIKey CYWFCPPBTWOZSF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25156 SMILE CC(C([O-])=O)c1ccc(cc1)N1Cc2ccccc2C1=O C17H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25156 InChI InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/p-1 C17H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25156 InChIKey RJMIEHBSYVWVIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25157 SMILE [O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1 C17H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25157 InChI InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/p-1 C17H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25157 InChIKey XVUQHFRQHBLHQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25158 SMILE CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1 C15H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25158 InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1 C15H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25158 InChIKey YMBXTVYHTMGZDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25160 SMILE [O-]C(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25160 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1/t11-/m0/s1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25160 InChIKey OZWKMVRBQXNZKK-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD-25162 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O C18H21NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25162 InChI InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1 C18H21NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25162 InChIKey AKFJWRDCWYYTIG-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-25163 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25163 InChI InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25163 InChIKey FGCWBPCTOOOWAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25164 SMILE CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC([O-])=O)c1 C16H12F4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25164 InChI InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)/p-1 C16H12F4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25164 InChIKey ZEXGDYFACFXQPF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25165 SMILE COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 +CPD-25165 InChI InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 +CPD-25165 InChIKey XYKWNRUXCOIMFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25166 SMILE CC(C(=O)OCCCCO[N+]([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C19H20FNO5 0 Marvin 26.1 7 2026-09-18 +CPD-25166 InChI InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3 C19H20FNO5 0 Marvin 26.1 7 2026-09-18 +CPD-25166 InChIKey DLWSRGHNJVLJAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25167 SMILE Cc1ccc(cc1)S(=O)(=O)\C=C\C#N C10H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-25167 InChI InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+ C10H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-25167 InChIKey DOEWDSDBFRHVAP-KRXBUXKQSA-N Marvin 26.1 7 2026-09-18 +CPD-25168 SMILE C[NH+](C)CCCOc1nn(Cc2ccccc2)c2ccccc12 C19H24N3O 1 Marvin 26.1 7 2026-09-18 +CPD-25168 InChI InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1 C19H24N3O 1 Marvin 26.1 7 2026-09-18 +CPD-25168 InChIKey CNBGNNVCVSKAQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25169 SMILE C[C@H]1[NH2+]Cc2cc(ccc12)-c1ccc2C(=O)C(=CN(C3CC3)c2c1OC(F)F)C([O-])=O C23H20F2N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-25169 InChI InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 C23H20F2N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-25169 InChIKey NJDRXTDGYFKORP-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 +CPD-25170 SMILE CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H17N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25170 InChI InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C13H17N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25170 InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25174 SMILE CC(C([O-])=O)c1cccc(Oc2ccccc2)c1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25174 InChI InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25174 InChIKey RDJGLLICXDHJDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25176 SMILE Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25176 InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25176 InChIKey VHOGYURTWQBHIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25177 SMILE Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25177 InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25177 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25178 SMILE Cc1cccc(Nc2ccccc2C([O-])=O)c1C C15H14NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25178 InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1 C15H14NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25178 InChIKey HYYBABOKPJLUIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25180 SMILE Oc1ccccc1C(=O)Oc1ccccc1C([O-])=O C14H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25180 InChI InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25180 InChIKey WVYADZUPLLSGPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25182 SMILE CC(C([O-])=O)c1ccc(cc1)C(=O)c1cccs1 C14H11O3S -1 Marvin 26.1 7 2026-09-18 +CPD-25182 InChI InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/p-1 C14H11O3S -1 Marvin 26.1 7 2026-09-18 +CPD-25182 InChIKey MDKGKXOCJGEUJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25183 SMILE Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25183 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+ C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25183 InChIKey DOUMFZQKYFQNTF-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-18 +CPD-25184 SMILE CC(C([O-])=O)c1ccc(NCC(C)=C)cc1 C13H16NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25184 InChI InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/p-1 C13H16NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25184 InChIKey FPHLBGOJWPEVME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25185 SMILE CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C([O-])=[NH+]c1ccccn1 C20H21N3O7S 0 Marvin 26.1 7 2026-09-18 +CPD-25185 InChI InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) C20H21N3O7S 0 Marvin 26.1 7 2026-09-18 +CPD-25185 InChIKey LSNWBKACGXCGAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25186 SMILE Cc1c(Cl)cccc1Nc1ccccc1C([O-])=O C14H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25186 InChI InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1 C14H11ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25186 InChIKey YEZNLOUZAIOMLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25192 SMILE Oc1ccc(C[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25192 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m0/s1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25192 InChIKey DOUMFZQKYFQNTF-GIZXNFQBSA-M Marvin 26.1 7 2026-09-18 +CPD-25193 SMILE CN1N(C(=O)C(N)=C1C)c1ccccc1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25193 InChI InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 C11H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25193 InChIKey RLFWWDJHLFCNIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25194 SMILE CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25194 InChI InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25194 InChIKey LVWZTYCIRDMTEY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25195 SMILE C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25195 InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7- C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25195 InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-N Marvin 26.1 7 2026-09-18 +CPD-25196 SMILE CNC1=C(C)N(C)N(C1=O)c1ccccc1 C12H15N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25196 InChI InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 C12H15N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25196 InChIKey JILCEWWZTBBOFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25197 SMILE Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25197 InChI InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25197 InChIKey SOYCMDCMZDHQFP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25198 SMILE CC(C([O-])=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1 C16H11ClNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25198 InChI InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/p-1 C16H11ClNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25198 InChIKey MITFXPHMIHQXPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25199 SMILE Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O C13H10ClN2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25199 InChI InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1 C13H10ClN2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25199 InChIKey CLOMYZFHNHFSIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-252 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-252 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-252 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-18 +CPD-25200 SMILE C[C@H](C([O-])=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25200 InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/p-1/t10-,13+,14-/m0/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25200 InChIKey SHAHPWSYJFYMRX-GDLCADMTSA-M Marvin 26.1 7 2026-09-18 +CPD-25201 SMILE CCCN(CCC)C(=O)C(CCC(=O)OCCC[NH+]1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)N=C(O)c1ccccc1 C46H59ClN5O8 1 Marvin 26.1 7 2026-09-18 +CPD-25201 InChI InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)/p+1 C46H59ClN5O8 1 Marvin 26.1 7 2026-09-18 +CPD-25201 InChIKey PTXGHCGBYMQQIG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25202 SMILE Clc1ccc(C(Cn2cc[nH+]c2)OCc2csc3c(Cl)cccc23)c(Cl)c1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-25202 InChI InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-25202 InChIKey JLGKQTAYUIMGRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25203 SMILE Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2csc3c(Cl)cccc23)c(Cl)c1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-25203 InChI InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1/t19-/m0/s1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 +CPD-25203 InChIKey JLGKQTAYUIMGRK-IBGZPJMESA-O Marvin 26.1 7 2026-09-18 +CPD-25207 SMILE CCc1cccc2c3CCO[C@@](CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25207 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m0/s1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25207 InChIKey NNYBQONXHNTVIJ-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +CPD-25208 SMILE Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1C C18H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25208 InChI InChI=1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)/p-1 C18H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25208 InChIKey COUKTHZXLGYKPK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25209 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c1O C19H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-25209 InChI InChI=1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3 C19H20O7 0 Marvin 26.1 7 2026-09-18 +CPD-25209 InChIKey ODMVDRJFBPXTRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25210 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O C19H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-25210 InChI InChI=1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3 C19H20O8 0 Marvin 26.1 7 2026-09-18 +CPD-25210 InChIKey WHDBRSOTWRZEGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25211 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C(O)O)c2O)c(C)c1O C19H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-25211 InChI InChI=1S/C19H20O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,17,20-24H,1-4H3 C19H20O9 0 Marvin 26.1 7 2026-09-18 +CPD-25211 InChIKey RCCOWXWGBKTRPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25212 SMILE C[NH+]1C(O)CCC1CC(=O)CC([O-])=O C9H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25212 InChI InChI=1S/C9H15NO4/c1-10-6(2-3-8(10)12)4-7(11)5-9(13)14/h6,8,12H,2-5H2,1H3,(H,13,14) C9H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25212 InChIKey IUAXCSJHGHJUCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25213 SMILE C[N+]1=CCCC1CC(=O)CC([O-])=O C9H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25213 InChI InChI=1S/C9H13NO3/c1-10-4-2-3-7(10)5-8(11)6-9(12)13/h4,7H,2-3,5-6H2,1H3 C9H13NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25213 InChIKey JZTVPFGKBUWSDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25214 SMILE Cc1cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c(O)c1C([O-])=O C18H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25214 InChI InChI=1S/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)/p-1 C18H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25214 InChIKey OWDMCBYTWXMTNI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25215 SMILE Cc1cc(O)c(C(O)O)c(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1C C18H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25215 InChI InChI=1S/C18H18O9/c1-6-4-9(19)13(17(24)25)15(21)12(6)18(26)27-10-5-7(2)11(16(22)23)14(20)8(10)3/h4-5,17,19-21,24-25H,1-3H3,(H,22,23)/p-1 C18H17O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25215 InChIKey MTRYWECJLQKPSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25216 SMILE COc1cc(C)c(C(=O)Oc2cc(C)c(C([O-])=O)c(O)c2C)c(O)c1C=O C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25216 InChI InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25216 InChIKey DUIBXZLCROUOFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25217 SMILE Cc1cc(O)c(C=O)c2Oc3c(C)c(C([O-])=O)c(O)c(CO)c3OC(=O)c12 C18H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25217 InChI InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)/p-1 C18H13O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25217 InChIKey VOXMONAUSQZPTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25218 SMILE Cc1cc(O)c(C)c2Oc3c(C)c(C([O-])=O)c(O)c(C)c3OC(=O)c12 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25218 InChI InChI=1S/C18H16O7/c1-6-5-10(19)7(2)14-11(6)18(23)25-16-9(4)13(20)12(17(21)22)8(3)15(16)24-14/h5,19-20H,1-4H3,(H,21,22)/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25218 InChIKey CFPLLTGKDKZLIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25219 SMILE Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(CO)c3OC(=O)c12 C18H12O10 0 Marvin 26.1 7 2026-09-18 +CPD-25219 InChI InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3 C18H12O10 0 Marvin 26.1 7 2026-09-18 +CPD-25219 InChIKey QQTKVXCQLZIJPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25220 SMILE Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 C18H12O9 0 Marvin 26.1 7 2026-09-18 +CPD-25220 InChI InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3 C18H12O9 0 Marvin 26.1 7 2026-09-18 +CPD-25220 InChIKey IEVVSJFLBYOUCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25221 SMILE Cc1cc(O)c(CO)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 C18H14O9 0 Marvin 26.1 7 2026-09-18 +CPD-25221 InChI InChI=1S/C18H14O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3,18-21,24H,4H2,1-2H3 C18H14O9 0 Marvin 26.1 7 2026-09-18 +CPD-25221 InChIKey JGHRZZSLOGDYOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25222 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C=O C19H14O9 0 Marvin 26.1 7 2026-09-18 +CPD-25222 InChI InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3 C19H14O9 0 Marvin 26.1 7 2026-09-18 +CPD-25222 InChIKey SKCUFZLDTAYNBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25223 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1CO C19H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-25223 InChI InChI=1S/C19H16O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3 C19H16O9 0 Marvin 26.1 7 2026-09-18 +CPD-25223 InChIKey RXSMOJAAXFOGKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25224 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C([O-])=O C19H13O10 -1 Marvin 26.1 7 2026-09-18 +CPD-25224 InChI InChI=1S/C19H14O10/c1-5-4-7(26-3)9(16(21)22)14-8(5)17(23)28-13-6(2)12(20)10-11(15(13)27-14)19(25)29-18(10)24/h4,19-20,25H,1-3H3,(H,21,22)/p-1 C19H13O10 -1 Marvin 26.1 7 2026-09-18 +CPD-25224 InChIKey HIPOOOQGJTVSMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25225 SMILE Cc1cc(O)cc2Oc3c(O)c4C(=O)OCc4cc3OC(=O)c12 C16H10O7 0 Marvin 26.1 7 2026-09-18 +CPD-25225 InChI InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 C16H10O7 0 Marvin 26.1 7 2026-09-18 +CPD-25225 InChIKey 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InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-25280 InChIKey IPYACDRNRIVGLI-DMUCZSEVSA-N Marvin 26.1 7 2026-09-18 +CPD-25281 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-25281 InChI InChI=1S/C27H46O3/c1-16(2)6-9-24(29)17(3)20-7-8-21-19-15-25(30)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h16-24,28-29H,6-15H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+,24-,26+,27+/m0/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 +CPD-25281 InChIKey VBUOAGJACMOOQO-GKVOZFNHSA-N Marvin 26.1 7 2026-09-18 +CPD-25282 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-25282 InChI InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-25282 InChIKey FHSVMYDBGPVTTJ-ZYHYDSQVSA-N Marvin 26.1 7 2026-09-18 +CPD-25283 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-18 +CPD-25283 InChI InChI=1S/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-22,24-25,28,30-31H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 +CPD-25283 InChIKey LEHNWZXASREXJG-ODJNXLQUSA-N Marvin 26.1 7 2026-09-18 +CPD-25284 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O4 0 Marvin 26.1 7 2026-09-18 +CPD-25284 InChI 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InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 C29H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-25300 InChIKey LRRBQWHWKJDDAW-OXMALERUSA-N Marvin 26.1 7 2026-09-18 +CPD-25301 SMILE CC(C)C(=C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H46O6 0 Marvin 26.1 7 2026-09-18 +CPD-25301 InChI InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H46O6 0 Marvin 26.1 7 2026-09-18 +CPD-25301 InChIKey PPFRJNLKWADOTL-WOGJWQOOSA-N Marvin 26.1 7 2026-09-18 +CPD-25302 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-25302 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-25302 InChIKey JQMQKOQOLPGBBE-ZNCJEFCDSA-N Marvin 26.1 7 2026-09-18 +CPD-25303 SMILE CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-25303 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-25303 InChIKey JZVFJDZBLUFKCA-FXIAWGAOSA-N Marvin 26.1 7 2026-09-18 +CPD-25304 SMILE CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-25304 InChI InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 +CPD-25304 InChIKey DZUAZCZFSVNHEF-LMJWDVFBSA-N Marvin 26.1 7 2026-09-18 +CPD-25305 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-25305 InChI InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-26,29H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,23-,24+,25-,26-,27-,28+/m0/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-25305 InChIKey PRKPDIRLXGMLSU-XVPLPGRKSA-N Marvin 26.1 7 2026-09-18 +CPD-25308 SMILE CC(C)CCCCCCCCCCCC(=O)O[C@H](CO\C=C/CCCCCCCCCCC(C)C)COP([O-])(=O)OCC[NH3+] C35H70NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-25308 InChI InChI=1S/C35H70NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h23,28,32-34H,5-22,24-27,29-31,36H2,1-4H3,(H,38,39)/b28-23-/t34-/m1/s1 C35H70NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-25308 InChIKey WFCKUURGYDSXHH-ILIIBKBHSA-N Marvin 26.1 7 2026-09-18 +CPD-25310 SMILE CC(C)CCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C C48H94O5 0 Marvin 26.1 7 2026-09-18 +CPD-25310 InChI InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3/t46-/m1/s1 C48H94O5 0 Marvin 26.1 7 2026-09-18 +CPD-25310 InChIKey KVQANZNUZBQHOF-YACUFSJGSA-N Marvin 26.1 7 2026-09-18 +CPD-25311 SMILE CC(C)CCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCC(C)C C35H72NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-25311 InChI InChI=1S/C35H72NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h32-34H,5-31,36H2,1-4H3,(H,38,39)/t34-/m1/s1 C35H72NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-25311 InChIKey MVNNGAYHEUJLNG-UUWRZZSWSA-N Marvin 26.1 7 2026-09-18 +CPD-25312 SMILE COC(CCCCCCCCCCCC(C)C)OC C17H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-25312 InChI InChI=1S/C17H36O2/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18-3)19-4/h16-17H,5-15H2,1-4H3 C17H36O2 0 Marvin 26.1 7 2026-09-18 +CPD-25312 InChIKey KGWJAOUBDWTWDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25314 SMILE CC(C)[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25314 InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25314 InChIKey NGEWQZIDQIYUNV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-25315 SMILE CC(C)[C@@H](O)C([O-])=N[C@H](C(C)C)C(=O)O[C@@H](C)C([O-])=N[C@@H](C(C)C)C([O-])=O C18H29N2O7 -3 Marvin 26.1 7 2026-09-18 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OTOIIPJYVQJATP-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-25382 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C18H25N4O15P2 -5 Marvin 26.1 7 2026-09-18 +CPD-25382 InChI InChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/p-5/t9-,12-,13-,14+,16-/m1/s1 C18H25N4O15P2 -5 Marvin 26.1 7 2026-09-18 +CPD-25382 InChIKey JURRMAHLXBVXRF-FIEZRUJPSA-I Marvin 26.1 7 2026-09-18 +CPD-25383 SMILE C[C@H](C1C\C(C)=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1S)C([O-])=O C22H26N2O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-25383 InChI InChI=1S/C22H28N2O4S2/c1-13-8-9-17(25)7-5-4-6-16-12-30-21(24-16)15(3)23-20(26)11-19(29)18(10-13)14(2)22(27)28/h4-8,12,14-15,18-19,29H,9-11H2,1-3H3,(H,23,26)(H,27,28)/p-2/b6-4-,7-5+,13-8+/t14-,15-,18?,19+/m1/s1 C22H26N2O4S2 -2 Marvin 26.1 7 2026-09-18 +CPD-25383 InChIKey LHZJRVWNRSONFN-BUDGZHEESA-L Marvin 26.1 7 2026-09-18 +CPD-25385 SMILE C[C@H](C1C\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1SS)C([O-])=O C22H26N2O5S3 -2 Marvin 26.1 7 2026-09-18 +CPD-25385 InChI InChI=1S/C22H28N2O5S3/c1-12-8-16(13(2)22(28)29)19(32-30)10-20(27)23-14(3)21-24-15(11-31-21)6-4-5-7-17(25)18(26)9-12/h4-7,9,11,13-14,16,18-19,26,30H,8,10H2,1-3H3,(H,23,27)(H,28,29)/p-2/b6-4-,7-5+,12-9+/t13-,14-,16?,18-,19+/m1/s1 C22H26N2O5S3 -2 Marvin 26.1 7 2026-09-18 +CPD-25385 InChIKey MDADYJDEXDXQNK-PKBRPMTESA-L Marvin 26.1 7 2026-09-18 +CPD-25386 SMILE C[C@H]1C(=O)SS(=O)[C@@]11CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C1 C22H25N2O5S3 -1 Marvin 26.1 7 2026-09-18 +CPD-25386 InChI InChI=1S/C22H26N2O5S3/c1-13-8-9-22(14(2)21(28)31-32(22)29)11-19(27)23-15(3)20-24-16(12-30-20)6-4-5-7-17(25)18(26)10-13/h4-7,10,12,14-15,18,26H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,15+,18+,22+,32?/m0/s1 C22H25N2O5S3 -1 Marvin 26.1 7 2026-09-18 +CPD-25386 InChIKey WSEVXNJETBGRQH-PHGFVCAASA-M Marvin 26.1 7 2026-09-18 +CPD-25387 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-25387 InChI InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+ C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-25387 InChIKey AVHRJMXIKKJVHG-QIRCYJPOSA-N Marvin 26.1 7 2026-09-18 +CPD-25389 SMILE C[C@H](C1C\C(C)=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1SS)C([O-])=O C22H26N2O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD-25389 InChI InChI=1S/C22H28N2O4S3/c1-13-8-9-17(25)7-5-4-6-16-12-30-21(24-16)15(3)23-20(26)11-19(31-29)18(10-13)14(2)22(27)28/h4-8,12,14-15,18-19,29H,9-11H2,1-3H3,(H,23,26)(H,27,28)/p-2/b6-4-,7-5+,13-8+/t14-,15-,18?,19+/m1/s1 C22H26N2O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD-25389 InChIKey MQQYWISTTZEFMZ-BUDGZHEESA-L Marvin 26.1 7 2026-09-18 +CPD-25390 SMILE Nc1cc(O)cc(c1)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O9P 0 Marvin 26.1 7 2026-09-18 +CPD-25390 InChI InChI=1S/C17H19N6O9P/c18-8-1-7(2-9(24)3-8)17(27)32-33(28,29)30-4-10-12(25)13(26)16(31-10)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,10,12-13,16,24-26H,4,18H2,(H,28,29)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 C17H19N6O9P 0 Marvin 26.1 7 2026-09-18 +CPD-25390 InChIKey PVSSNCIXSKLYHQ-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +CPD-25391 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H32ClNO6 0 Marvin 26.1 7 2026-09-18 +CPD-25391 InChI InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 C25H32ClNO6 0 Marvin 26.1 7 2026-09-18 +CPD-25391 InChIKey GJTIYVOPSZQHSS-SKFVYDBLSA-N Marvin 26.1 7 2026-09-18 +CPD-25392 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 +CPD-25392 InChI InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 +CPD-25392 InChIKey FDXIJEQRVYBNHT-NMOHGNPQSA-N Marvin 26.1 7 2026-09-18 +CPD-25393 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25393 InChI InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/p-1/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25393 InChIKey LWEZDLMHKGUTCV-BNPWFJPTSA-M Marvin 26.1 7 2026-09-18 +CPD-25394 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25394 InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25394 InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-M Marvin 26.1 7 2026-09-18 +CPD-25395 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25395 InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25395 InChIKey BOYNDXJJKZMFBK-PRWXLFGZSA-M Marvin 26.1 7 2026-09-18 +CPD-25396 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25396 InChI InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/p-1/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33+,36+,37+/m1/s1 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25396 InChIKey ULDWTSQHEYEWRZ-IBBBTBQKSA-M Marvin 26.1 7 2026-09-18 +CPD-25397 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25397 InChI InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/p-1/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25397 InChIKey MQYZCKOGTWYJAZ-SRJPUCLNSA-M Marvin 26.1 7 2026-09-18 +CPD-25398 SMILE CCC(=O)O[C@H]1CC(=O)N(C)c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25398 InChI InChI=1S/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)/p-1/b11-9+,17-10+/t18-,22+,23-,24+,28+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25398 InChIKey DGBBXVWXOHSLTG-UMDRASRXSA-M Marvin 26.1 7 2026-09-18 +CPD-25399 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C33H44ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25399 InChI InChI=1S/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/p-1/b11-9+,19-10+/t20-,24+,25-,26+,30+,32+,33+/m1/s1 C33H44ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25399 InChIKey BGEJBAMYTJMJPW-LTTXGFGHSA-M Marvin 26.1 7 2026-09-18 +CPD-254 SMILE OCc1cnc(O)nc1O C5H6N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-254 InChI InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) C5H6N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-254 InChIKey JDBGXEHEIRGOBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25400 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C29H36ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25400 InChI InChI=1S/C29H37ClN2O9/c1-15-8-7-9-22(38-6)29(36)14-21(40-27(35)32-29)16(2)26-28(4,41-26)23(39-17(3)33)13-24(34)31-19-11-18(10-15)12-20(37-5)25(19)30/h7-9,11-12,16,21-23,26,36H,10,13-14H2,1-6H3,(H,31,34)(H,32,35)/p-1/b9-7+,15-8+/t16-,21+,22-,23+,26+,28+,29+/m1/s1 C29H36ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25400 InChIKey IDPXHMRTHALESG-MYCRQBNTSA-M Marvin 26.1 7 2026-09-18 +CPD-25401 SMILE CCC(=O)O[C@H]1CC([O-])=[NH+]c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25401 InChI InChI=1S/C30H39ClN2O9/c1-7-25(35)41-23-14-24(34)32-19-12-18(13-20(38-5)26(19)31)11-16(2)9-8-10-22(39-6)30(37)15-21(40-28(36)33-30)17(3)27-29(23,4)42-27/h8-10,12-13,17,21-23,27,37H,7,11,14-15H2,1-6H3,(H,32,34)(H,33,36)/p-1/b10-8+,16-9+/t17-,21+,22-,23+,27+,29+,30+/m1/s1 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25401 InChIKey IZWRFNLCEHGRDX-SLZDMNIRSA-M Marvin 26.1 7 2026-09-18 +CPD-25402 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25402 InChI InChI=1S/C32H43ClN2O9/c1-17(2)11-27(37)43-25-15-26(36)34-21-13-20(14-22(40-6)28(21)33)12-18(3)9-8-10-24(41-7)32(39)16-23(42-30(38)35-32)19(4)29-31(25,5)44-29/h8-10,13-14,17,19,23-25,29,39H,11-12,15-16H2,1-7H3,(H,34,36)(H,35,38)/p-1/b10-8+,18-9+/t19-,23+,24-,25+,29+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25402 InChIKey RQUHJYCPMFCPFX-ZYDCHBRHSA-M Marvin 26.1 7 2026-09-18 +CPD-25403 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H46ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25403 InChI InChI=1S/C35H47ClN2O14/c1-16-8-7-9-24(48-6)35(46)14-22(51-33(45)37-35)17(2)31-34(4,52-31)25(49-18(3)40)13-26(41)38(20-11-19(10-16)12-21(47-5)27(20)36)32-30(44)29(43)28(42)23(15-39)50-32/h7-9,11-12,17,22-25,28-32,39,42-44,46H,10,13-15H2,1-6H3,(H,37,45)/p-1/b9-7+,16-8+/t17-,22+,23-,24-,25+,28-,29+,30-,31+,32+,34+,35+/m1/s1 C35H46ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25403 InChIKey HWWYASCPLQENSC-UGWVZHJNSA-M Marvin 26.1 7 2026-09-18 +CPD-25404 SMILE CCC(=O)O[C@H]1CC(=O)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C36H48ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25404 InChI InChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/p-1/b10-8+,17-9+/t18-,22+,23-,24-,25+,29-,30+,31-,32+,33+,35+,36+/m1/s1 C36H48ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25404 InChIKey BTDUKKIERMMEAH-QMHPZLKXSA-M Marvin 26.1 7 2026-09-18 +CPD-25405 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H52ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25405 InChI InChI=1S/C38H53ClN2O14/c1-18(2)11-29(44)54-27-15-28(43)41(35-33(47)32(46)31(45)25(17-42)52-35)22-13-21(14-23(50-6)30(22)39)12-19(3)9-8-10-26(51-7)38(49)16-24(53-36(48)40-38)20(4)34-37(27,5)55-34/h8-10,13-14,18,20,24-27,31-35,42,45-47,49H,11-12,15-17H2,1-7H3,(H,40,48)/p-1/b10-8+,19-9+/t20-,24+,25-,26-,27+,31-,32+,33-,34+,35+,37+,38+/m1/s1 C38H52ClN2O14 -1 Marvin 26.1 7 2026-09-18 +CPD-25405 InChIKey WXGVJZGARBVDOE-JOXVHEQGSA-M Marvin 26.1 7 2026-09-18 +CPD-25406 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C28H36ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25406 InChI InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/p-1/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1 C28H36ClN2O8 -1 Marvin 26.1 7 2026-09-18 +CPD-25406 InChIKey QWPXBEHQFHACTK-RZKXNLMUSA-M Marvin 26.1 7 2026-09-18 +CPD-25407 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-18 +CPD-25407 InChI InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/p-1/b12-10+,18-11+/t19-,20-,25+,26-,27+,30+,33+,34+/m1/s1 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-18 +CPD-25407 InChIKey WKPWGQKGSOKKOO-HBDUBZSXSA-M Marvin 26.1 7 2026-09-18 +CPD-25408 SMILE COC(C([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-25408 InChI InChI=1S/C4H6O5/c1-9-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2 C4H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-25408 InChIKey VLDSMCHWNWDAKQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25409 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-18 +CPD-25409 InChI InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/p-1/b11-9+,19-10+/t20-,21-,25+,26-,27+,31+,34+,35+/m1/s1 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-18 +CPD-25409 InChIKey ANZJBCHSOXCCRQ-GPQZUGOWSA-M Marvin 26.1 7 2026-09-18 +CPD-25410 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](OC([O-])=N)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 +CPD-25410 InChI InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/p-2/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33+,37+,38+/m1/s1 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 +CPD-25410 InChIKey PULZTTSKUYCAPJ-YRYPNCGZSA-L Marvin 26.1 7 2026-09-18 +CPD-25411 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1cc(Cl)c(Cl)cc21)N=C4[O-] C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25411 InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25411 InChIKey GZGGCZADGIBRHT-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25412 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Br)cc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25412 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25412 InChIKey NPJZWUULBVDKRA-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25413 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1ccc(Cl)cc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25413 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25413 InChIKey OLTNNHBFPVARTE-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25414 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1cc(Cl)ccc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25414 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25414 InChIKey DXPVAKSJZFQGSS-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25415 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1ccccc21)N=C4[O-] C21H25N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25415 InChI InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25415 InChIKey LBTZXCFDJFHPMI-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25416 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)c(Cl)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25416 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25416 InChIKey HGDDRCCRXJDDLU-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25417 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Br)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25417 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25417 InChIKey VLIVGPAAISBPTR-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-25418 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)ccc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25418 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 +CPD-25418 InChIKey LMABZAWQQDGLLN-DQLDELGASA-N Marvin 26.1 7 2026-09-18 +CPD-2542 SMILE OC1OC(=CC(=C1)C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-2542 InChI InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-2542 InChIKey MLOJGZHQNWCBAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25420 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(C[C@@]11C(=O)Nc2cc(Cl)c(Cl)cc12)N=C4[O-] C21H23Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-25420 InChI InChI=1S/C21H23Cl2N3O2/c1-18(2)15-8-20-4-3-5-26(20)10-19(15,25-16(20)27)9-21(18)11-6-12(22)13(23)7-14(11)24-17(21)28/h6-7,15H,3-5,8-10H2,1-2H3,(H,24,28)(H,25,27)/t15-,19+,20-,21+/m0/s1 C21H23Cl2N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-25420 InChIKey GOAWOFRXKDBTDF-PSMQTCRGSA-N Marvin 26.1 7 2026-09-18 +CPD-25421 SMILE [O-]C1=NC(Cc2c[nH]c3ccccc23)=C[NH+]2CCC[C@@H]12 C16H17N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25421 InChI InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1 C16H17N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25421 InChIKey FJRBFGWVEWZBJD-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +CPD-25423 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(O)=C2CCCN2C1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25423 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,23,25H,1,7,10-13H2,2-3H3 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25423 InChIKey IBZVLSUKARHHFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25424 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=C[NH+]2CCC[C@H]2C([O-])=N1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25424 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25424 InChIKey ILMMVPUJKFMUIW-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +CPD-25425 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(=O)C2=[N](CCC2)=C1 C21H23N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25425 InChI InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3 C21H23N3O 0 Marvin 26.1 7 2026-09-18 +CPD-25425 InChIKey LRBCTERRSZUZIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25427 SMILE CN1C(=O)C23C[C@H]4C(C)(C)[C@@]5(CC14CN2CC[C@@]3(C)O)C([O-])=[NH+]c1c5ccc2OC(C)(C)C=COc12 C28H35N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-25427 InChI InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26?,27+,28?/m0/s1 C28H35N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-25427 InChIKey UVZZDDLIOJPDKX-HCQYQZJFSA-N Marvin 26.1 7 2026-09-18 +CPD-25428 SMILE CN1C(=O)[C@@]23CCCCN2C[C@@]11C[C@@]2(C([O-])=[NH+]c4c2ccc2OC(C)(C)C=COc42)C(C)(C)C1C3 C28H35N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-25428 InChI InChI=1S/C28H35N3O4/c1-24(2)11-13-34-21-18(35-24)9-8-17-20(21)29-22(32)28(17)15-27-16-31-12-7-6-10-26(31,23(33)30(27)5)14-19(27)25(28,3)4/h8-9,11,13,19H,6-7,10,12,14-16H2,1-5H3,(H,29,32)/t19?,26-,27+,28+/m0/s1 C28H35N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-25428 InChIKey KYKUTNUWXQVSSU-JRSJUERASA-N Marvin 26.1 7 2026-09-18 +CPD-25429 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=COc21)N=C4[O-] C27H33N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-25429 InChI InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-22(32)27(16)14-25-15-30-11-6-5-9-26(30,21(31)29-25)13-18(25)24(27,3)4/h7-8,10,12,18H,5-6,9,11,13-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,25+,26-,27+/m0/s1 C27H33N3O4 0 Marvin 26.1 7 2026-09-18 +CPD-25429 InChIKey SGIZPBSMKAKPSO-QKHVDVHYSA-N Marvin 26.1 7 2026-09-18 +CPD-25430 SMILE C[C@@H]1CC[NH+]2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C C20H30N3O3 1 Marvin 26.1 7 2026-09-18 +CPD-25430 InChI InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/p+1/t12-,13-,18-,19+,20+/m1/s1 C20H30N3O3 1 Marvin 26.1 7 2026-09-18 +CPD-25430 InChIKey RTNMRJRMTGSUAE-DWPFRNKMSA-O Marvin 26.1 7 2026-09-18 +CPD-25431 SMILE CN1C(=O)C[C@]2(C[C@@]34C[NH+]5CCC[C@]5(C[C@H]3C2(C)C)C(=O)N4C)C1=O C19H28N3O3 1 Marvin 26.1 7 2026-09-18 +CPD-25431 InChI InChI=1S/C19H27N3O3/c1-16(2)12-8-18-6-5-7-22(18)11-19(12,21(4)15(18)25)10-17(16)9-13(23)20(3)14(17)24/h12H,5-11H2,1-4H3/p+1/t12-,17-,18-,19+/m0/s1 C19H28N3O3 1 Marvin 26.1 7 2026-09-18 +CPD-25431 InChIKey OIZZXOCTAZZJQV-OZOSWLFCSA-O Marvin 26.1 7 2026-09-18 +CPD-25432 SMILE C[C@H]1CC[NH+]2C[C@]34C[C@]5(CC([O-])=NC5=O)C(C)(C)[C@@H]3C[C@]12C(=O)N4C C19H27N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-25432 InChI InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)20-14(17)24)16(2,3)12(18)7-19(11,22)15(25)21(18)4/h11-12H,5-10H2,1-4H3,(H,20,23,24)/t11-,12-,17-,18+,19+/m0/s1 C19H27N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-25432 InChIKey LXDQBSJJUVATBH-IAEISPRFSA-N Marvin 26.1 7 2026-09-18 +CPD-25433 SMILE C[C@H]1CCC[C@@]23CC4C(C)(C)[C@]5(C[C@]4(C[NH+]12)N=C3[O-])C([O-])=[NH+]c1c5cccc1CC=C(C)C C28H37N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-25433 InChI InChI=1S/C28H37N3O2/c1-17(2)11-12-19-9-6-10-20-22(19)29-24(33)28(20)15-26-16-31-18(3)8-7-13-27(31,23(32)30-26)14-21(26)25(28,4)5/h6,9-11,18,21H,7-8,12-16H2,1-5H3,(H,29,33)(H,30,32)/t18-,21?,26+,27-,28-/m0/s1 C28H37N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-25433 InChIKey OFVLVORZFFTHHV-OJLVKCQKSA-N Marvin 26.1 7 2026-09-18 +CPD-25434 SMILE CC1(C)[C@H]2C[C@]34CCCN3C(=O)[C@@]2(C[C@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C26H28N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25434 InChI InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/p-1/t17-,24+,25+,26+/m1/s1 C26H28N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25434 InChIKey RNWRZMCJFWSZOX-XRNKBYASSA-M Marvin 26.1 7 2026-09-18 +CPD-25435 SMILE CN1C(=O)C23C[C@H]4C(C)(C)[C@]5(CNc6c5ccc5OC(C)(C)C=COc65)CC14C[NH+]2CC[C@@]3(C)O C28H38N3O4 1 Marvin 26.1 7 2026-09-18 +CPD-25435 InChI InChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/t19-,25+,26-,27?,28?/m0/s1 C28H38N3O4 1 Marvin 26.1 7 2026-09-18 +CPD-25435 InChIKey DYVLXWPZFQQUIU-BUWOMYMCSA-O Marvin 26.1 7 2026-09-18 +CPD-25436 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C27H33N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-25436 InChI InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25+,26-,27+/m0/s1 C27H33N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-25436 InChIKey MEDWEEBWLKOHES-DWJNZRAMSA-N Marvin 26.1 7 2026-09-18 +CPD-25438 SMILE [Fe+3].C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38FeN5O11 2 Marvin 26.1 7 2026-09-18 +CPD-25438 InChI InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-1/t18-,19+,26+,27-;/m0./s1 C35H38FeN5O11 2 Marvin 26.1 7 2026-09-18 +CPD-25438 InChIKey XCZXQZJLNMPXIV-VBIAIPROSA-M Marvin 26.1 7 2026-09-18 +CPD-25439 SMILE CC([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-18 +CPD-25439 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1 C8H12N 1 Marvin 26.1 7 2026-09-18 +CPD-25439 InChIKey RQEUFEKYXDPUSK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25440 SMILE CC(=O)c1c(F)c(F)c(F)c(F)c1F C8H3F5O 0 Marvin 26.1 7 2026-09-18 +CPD-25440 InChI InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3 C8H3F5O 0 Marvin 26.1 7 2026-09-18 +CPD-25440 InChIKey FBGHCYZBCMDEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25441 SMILE C[C@H](O)c1c(F)c(F)c(F)c(F)c1F C8H5F5O 0 Marvin 26.1 7 2026-09-18 +CPD-25441 InChI InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3/t2-/m0/s1 C8H5F5O 0 Marvin 26.1 7 2026-09-18 +CPD-25441 InChIKey WYUNHWKTLDBPLE-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CPD-25443 SMILE OC1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-25443 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-25443 InChIKey LABWFKZNXLWHGQ-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 +CPD-25444 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)CCCC[C@H]3CCSS3)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C29H38N7O15P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25444 InChI InChI=1S/C29H39N7O15P2S2/c30-25-20-27(33-13-32-25)36(14-34-20)28-23(40)21(38)17(48-28)11-46-52(42,43)51-53(44,45)47-12-18-22(39)24(29(49-18)35-8-3-4-15(10-35)26(31)41)50-19(37)6-2-1-5-16-7-9-54-55-16/h3-4,8,10,13-14,16-18,21-24,28-29,38-40H,1-2,5-7,9,11-12H2,(H5-,30,31,32,33,41,42,43,44,45)/p-1/t16-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1 C29H38N7O15P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-25444 InChIKey QPJDUJITYPACRF-LETNITOQSA-M Marvin 26.1 7 2026-09-18 +CPD-25445 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25445 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25445 InChIKey QFBWOLBPVQLZEH-QTVWNMPRSA-M Marvin 26.1 7 2026-09-18 +CPD-25446 SMILE O[C@H](CS([O-])(=O)=O)[C@@H](O)C=O C4H7O6S -1 Marvin 26.1 7 2026-09-18 +CPD-25446 InChI InChI=1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/p-1/t3-,4+/m0/s1 C4H7O6S -1 Marvin 26.1 7 2026-09-18 +CPD-25446 InChIKey PJVQIWBXSIOYLU-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 +CPD-25447 SMILE OCC(=O)[C@H](O)CS([O-])(=O)=O C4H7O6S -1 Marvin 26.1 7 2026-09-18 +CPD-25447 InChI InChI=1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/p-1/t4-/m1/s1 C4H7O6S -1 Marvin 26.1 7 2026-09-18 +CPD-25447 InChIKey IBQFBVHKUPRSDO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-25448 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-25448 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-25448 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 +CPD-25450 SMILE CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC C22H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-25450 InChI InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 C22H42O4 0 Marvin 26.1 7 2026-09-18 +CPD-25450 InChIKey SAOKZLXYCUGLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25451 SMILE CCCCCCCC\C=C/CCCCCCCCO C18H36O 0 Marvin 26.1 7 2026-09-18 +CPD-25451 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- C18H36O 0 Marvin 26.1 7 2026-09-18 +CPD-25451 InChIKey ALSTYHKOOCGGFT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +CPD-25452 SMILE CSCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-25452 InChI InChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-25452 InChIKey FBAHJDMPCMAQDG-RITPCOANSA-M Marvin 26.1 7 2026-09-18 +CPD-25453 SMILE C[C@@H]([NH2+][C@@H](CC1CCCCC1)C([O-])=O)C([O-])=O C12H20NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25453 InChI InChI=1S/C12H21NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h8-10,13H,2-7H2,1H3,(H,14,15)(H,16,17)/p-1/t8-,10+/m1/s1 C12H20NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25453 InChIKey PTCATLFBPLNPAH-SCZZXKLOSA-M Marvin 26.1 7 2026-09-18 +CPD-25455 SMILE C[C@H]([NH3+])CCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25455 InChI InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25455 InChIKey ABSTXSZPGHDTAF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-25458 SMILE CCCC(C)[NH3+] C5H14N 1 Marvin 26.1 7 2026-09-18 +CPD-25458 InChI InChI=1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1 C5H14N 1 Marvin 26.1 7 2026-09-18 +CPD-25458 InChIKey IGEIPFLJVCPEKU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25459 SMILE CC1CCCCC1=O C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-25459 InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-25459 InChIKey LFSAPCRASZRSKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25460 SMILE CC1CCC(=O)CC1 C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-25460 InChI InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-18 +CPD-25460 InChIKey VGVHNLRUAMRIEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25461 SMILE CC1CCCC1=O C6H10O 0 Marvin 26.1 7 2026-09-18 +CPD-25461 InChI InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3 C6H10O 0 Marvin 26.1 7 2026-09-18 +CPD-25461 InChIKey ZIXLDMFVRPABBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25462 SMILE CCC(C)C(C)=O C6H12O 0 Marvin 26.1 7 2026-09-18 +CPD-25462 InChI InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 C6H12O 0 Marvin 26.1 7 2026-09-18 +CPD-25462 InChIKey UIHCLUNTQKBZGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25463 SMILE CC(=O)CCO C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-25463 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-25463 InChIKey LVSQXDHWDCMMRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25464 SMILE CC[C@H](C)[C@@H]1N=C([O-])CN=C([O-])[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H]([NH+]=C([O-])CN=C1[O-])C([O-])=[NH+][C@@H](CC([O-])=N)C(=O)N1C[C@H](O)C[C@H]1C([O-])=N[C@@H]([C@@H](C)[C@@H](O)CO)C([O-])=N2 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 +CPD-25464 InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/p-6/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 +CPD-25464 InChIKey CIORWBWIBBPXCG-SXZCQOKQSA-H Marvin 26.1 7 2026-09-18 +CPD-25465 SMILE C[C@H](O)[C@H]1N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)(O)CO)N=C([O-])[C@@H]2Cc3c(SC[C@H]([NH+]=C1[O-])C(=O)N1C[C@@H](O)C[C@H]1C([O-])=N[C@@H](C)C([O-])=N2)[nH]c1ccccc31 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 +CPD-25465 InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/p-5/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 +CPD-25465 InChIKey KPKZJLCSROULON-QKGLWVMZSA-I Marvin 26.1 7 2026-09-18 +CPD-25466 SMILE COC(=O)CC(N=C([O-])C(N=C([O-])C(NC1=NCC(=O)N2CCC(C)C2C([O-])=NC(C(C)C)C([O-])=[NH+]C1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1)c1nccs1 C42H59N8O7S -3 Marvin 26.1 7 2026-09-18 +CPD-25466 InChI InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/p-3 C42H59N8O7S -3 Marvin 26.1 7 2026-09-18 +CPD-25466 InChIKey KSIZLOPUXFSFNR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-25467 SMILE C[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H]([NH3+])C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-25467 InChI InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD-25467 InChIKey NSGOABPZARPCFM-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +CPD-25468 SMILE CC[C@H](C)[C@H](N=C(O)c1nc(oc1C)-c1nc(oc1C)-c1csc(n1)-c1nc(oc1C)-c1csc(n1)[C@H](CCCNC(N)=[NH2+])N(C)C)C([O-])=N[C@@H]([C@@H](C)CC)c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=N[C@@H]([C@@H](C)O1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C63H67N17O13S2 -2 Marvin 26.1 7 2026-09-18 +CPD-25468 InChI InChI=1S/C63H69N17O13S2/c1-11-28(3)43(74-51(83)46-31(6)93-59(77-46)47-32(7)91-56(78-47)41-27-95-61(73-41)48-33(8)92-57(79-48)40-26-94-60(72-40)42(80(9)10)19-16-20-66-63(64)65)49(81)75-44(29(4)12-2)58-71-38(24-89-58)54-69-36(22-87-54)52-68-37(23-86-52)53-70-39(25-88-53)55-76-45(30(5)90-55)50(82)67-35(62(84)85)21-34-17-14-13-15-18-34/h13-15,17-18,22-30,35,42-45H,11-12,16,19-21H2,1-10H3,(H,67,82)(H,74,83)(H,75,81)(H,84,85)(H4,64,65,66)/p-2/t28-,29-,30+,35-,42-,43-,44-,45-/m0/s1 C63H67N17O13S2 -2 Marvin 26.1 7 2026-09-18 +CPD-25468 InChIKey SKALCVOFYPVXLA-UCYFTIMGSA-L Marvin 26.1 7 2026-09-18 +CPD-25469 SMILE [NH3+][C@@H](SCC([O-])=O)C([O-])=O C4H6NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-25469 InChI InChI=1S/C4H7NO4S/c5-3(4(8)9)10-1-2(6)7/h3H,1,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H6NO4S -1 Marvin 26.1 7 2026-09-18 +CPD-25469 InChIKey FDUUQONQQWJTKJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD-25473 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25473 InChI InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25473 InChIKey RIUDRKHGFDAKPO-WWWYWCMOSA-M Marvin 26.1 7 2026-09-18 +CPD-25474 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C44H65N5O8S -2 Marvin 26.1 7 2026-09-18 +CPD-25474 InChI InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/p-2/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1 C44H65N5O8S -2 Marvin 26.1 7 2026-09-18 +CPD-25474 InChIKey ZSYPDXOLYNZQGO-RNTANXHRSA-L Marvin 26.1 7 2026-09-18 +CPD-25475 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)C C44H66N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25475 InChI InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/p-1/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1 C44H66N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25475 InChIKey OIRVOJCFIYCVDL-ADWUXKIFSA-M Marvin 26.1 7 2026-09-18 +CPD-25476 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C C48H74N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25476 InChI InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/p-1/b30-24+/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1 C48H74N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25476 InChIKey OFUDGDJEKOUEKG-MBNNSLKJSA-M Marvin 26.1 7 2026-09-18 +CPD-25477 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@@H]2CSC(\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2 C43H64N5O7S -1 Marvin 26.1 7 2026-09-18 +CPD-25477 InChI InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/p-1/b16-12-/t27-,28-,29-,31+,33-,34-,35-,38-/m0/s1 C43H64N5O7S -1 Marvin 26.1 7 2026-09-18 +CPD-25477 InChIKey RDPZVJUUVDDQSB-OFFCBBCOSA-M Marvin 26.1 7 2026-09-18 +CPD-25480 SMILE CC\C=C/C\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25480 InChI InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25480 InChIKey FFAHMRSFNLJTHE-WGHUZSCTSA-M Marvin 26.1 7 2026-09-18 +CPD-25481 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 +CPD-25481 InChI InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-4/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1 C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 +CPD-25481 InChIKey NWYKIASJHFGEAN-CPMAONNBSA-J Marvin 26.1 7 2026-09-18 +CPD-25482 SMILE CC\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25482 InChI InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25482 InChIKey XLYRHVKBJYDBOS-JTFGAIIUSA-M Marvin 26.1 7 2026-09-18 +CPD-25483 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 +CPD-25483 InChI InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-4/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t24-,25-,26-,27+/m0/s1 C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 +CPD-25483 InChIKey RYALZZFZNGJXAF-BQBCQESNSA-J Marvin 26.1 7 2026-09-18 +CPD-25484 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)[C@@H](O)CCCC([O-])=O C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 +CPD-25484 InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 +CPD-25484 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-18 +CPD-25486 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25486 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25486 InChIKey IYPGULUSNSBANC-VPNHEHDPSA-M Marvin 26.1 7 2026-09-18 +CPD-25487 SMILE CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25487 InChI InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25487 InChIKey OAGAUECBCOAGOL-OUKOMXQNSA-M Marvin 26.1 7 2026-09-18 +CPD-25489 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-25489 InChI InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-2/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t22-,23-,24+/m0/s1 C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-25489 InChIKey WUKLNYKELYBPSU-WRSKGJTLSA-L Marvin 26.1 7 2026-09-18 +CPD-25490 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-25490 InChI InChI=1S/C25H37NO5S/c1-2-3-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-10-8-6-4-5-7-9-11-13-16-19-24(28)29/h3,5-8,10-15,18,21-23,27H,2,4,9,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-25490 InChIKey GFHRZNBJDWPKHL-FIIKIIMFSA-M Marvin 26.1 7 2026-09-18 +CPD-25491 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-25491 InChI InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-2/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1 C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-25491 InChIKey CPBQPRBQBDLLLA-VZUSUAOUSA-L Marvin 26.1 7 2026-09-18 +CPD-25492 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-25492 InChI InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-25492 InChIKey GIIVKOKEBBFSDI-AIYHDIOKSA-M Marvin 26.1 7 2026-09-18 +CPD-25493 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C32H43N3O10S -4 Marvin 26.1 7 2026-09-18 +CPD-25493 InChI InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/p-4/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t23-,24-,25-,26-,27+/m0/s1 C32H43N3O10S -4 Marvin 26.1 7 2026-09-18 +CPD-25493 InChIKey ISXZTIZZJJNZGD-OWUNPOTOSA-J Marvin 26.1 7 2026-09-18 +CPD-25494 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C27H38N2O7S -2 Marvin 26.1 7 2026-09-18 +CPD-25494 InChI InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/p-2/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t21-,22-,23-,24+/m0/s1 C27H38N2O7S -2 Marvin 26.1 7 2026-09-18 +CPD-25494 InChIKey RJHKUGKYEOVVKD-ODERTVPDSA-L Marvin 26.1 7 2026-09-18 +CPD-25495 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C25H36NO6S -1 Marvin 26.1 7 2026-09-18 +CPD-25495 InChI InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/p-1/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t20-,21-,22-,23+/m0/s1 C25H36NO6S -1 Marvin 26.1 7 2026-09-18 +CPD-25495 InChIKey XNFVDGDQGGSJGD-MSOKZUNSSA-M Marvin 26.1 7 2026-09-18 +CPD-25496 SMILE CC\C=C/C\C=C/C[C@H](O)[C@@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25496 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25496 InChIKey ALWYOLKNLLFCAY-WGHUZSCTSA-M Marvin 26.1 7 2026-09-18 +CPD-25497 SMILE OCC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25497 InChI InChI=1S/C22H32O5/c23-19-13-7-11-17-21(25)16-10-6-5-9-15-20(24)14-8-3-1-2-4-12-18-22(26)27/h2-11,15-16,20-21,23-25H,1,12-14,17-19H2,(H,26,27)/p-1/b4-2-,6-5+,8-3-,11-7-,15-9+,16-10-/t20-,21-/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25497 InChIKey RXZULUQRGUAOLG-OCDBVANQSA-M Marvin 26.1 7 2026-09-18 +CPD-25499 SMILE CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25499 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25499 InChIKey CRDZYJSQHCXHEG-ZVWIYTGYSA-M Marvin 26.1 7 2026-09-18 +CPD-255 SMILE C[C@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-255 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-255 InChIKey ROWKJAVDOGWPAT-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-25501 SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25501 InChI InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+/t15-,16-,17+/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25501 InChIKey BWLQUNFALXKBSJ-ZVWIDNOQSA-M Marvin 26.1 7 2026-09-18 +CPD-25502 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25502 InChI InChI=1S/C22H32O5/c1-2-3-10-17-21(27-26)18-13-8-6-4-5-7-11-15-20(23)16-12-9-14-19-22(24)25/h3,5-8,10-13,15-16,18,20-21,23,26H,2,4,9,14,17,19H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,10-3-,15-11+,16-12-,18-13+/t20-,21+/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25502 InChIKey VRJXHBLWNTXNRR-YZSZOWCOSA-M Marvin 26.1 7 2026-09-18 +CPD-25503 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-25503 InChI InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-25503 InChIKey ALQAYVWWNWCFEN-XLBFCUQGSA-M Marvin 26.1 7 2026-09-18 +CPD-25504 SMILE CO[C@@H](CC\C=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C22H33NOS 0 Marvin 26.1 7 2026-09-18 +CPD-25504 InChI InChI=1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19+,20+,21+/m0/s1 C22H33NOS 0 Marvin 26.1 7 2026-09-18 +CPD-25504 InChIKey SSJXRCYFOOLEKV-LIWDSGMWSA-N Marvin 26.1 7 2026-09-18 +CPD-25505 SMILE CO[C@H](CC\C(C)=C/C=C/CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 +CPD-25505 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12-/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 +CPD-25505 InChIKey LUEYTMPPCOCKBX-GMZZFSLLSA-N Marvin 26.1 7 2026-09-18 +CPD-25506 SMILE CCC(=O)C[C@H](CC\C=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)OC C23H35NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-25506 InChI InChI=1S/C23H35NO2S/c1-4-20(25)16-21(26-3)14-12-10-8-6-5-7-9-11-13-19-17-27-23(24-19)22-15-18(22)2/h5-6,8,10-11,13,18-19,21-22H,4,7,9,12,14-17H2,1-3H3/b6-5+,10-8+,13-11-/t18-,19+,21-,22+/m0/s1 C23H35NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-25506 InChIKey AVQWMIOFPQCRNF-KZRPKRKKSA-N Marvin 26.1 7 2026-09-18 +CPD-25507 SMILE CO[C@@H](CC\C(C)=C\C=C\CC\C=C/c1csc(n1)[C@@H]1C[C@@H]1C)CC=C C23H33NOS 0 Marvin 26.1 7 2026-09-18 +CPD-25507 InChI InChI=1S/C23H33NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,17,19,21-22H,1,6,8,11,14-16H2,2-4H3/b9-7+,13-10-,18-12+/t19-,21+,22+/m0/s1 C23H33NOS 0 Marvin 26.1 7 2026-09-18 +CPD-25507 InChIKey ZZKINJGJVILFOW-QVLCYIIKSA-N Marvin 26.1 7 2026-09-18 +CPD-25508 SMILE [O-]C(=O)[C@@H]1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25508 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/t4-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25508 InChIKey HFXAFXVXPMUQCQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-25509 SMILE C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc(n2)[C@@H](OC(C)=O)C(C)(C)OC(=O)c2csc(n2)[C@@H](OC1=O)C(C)(C)O C27H34Cl2N2O9S2 0 Marvin 26.1 7 2026-09-18 +CPD-25509 InChI InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1 C27H34Cl2N2O9S2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C45H71N5O8S/c1-13-28(3)38-41(55)50-22-14-15-34(50)42(56)58-36(44(5,6)7)24-27(2)23-35(51)45(8,9)43-46-31(26-59-43)18-21-37(52)47-33(25-30-16-19-32(57-12)20-17-30)40(54)48(10)29(4)39(53)49(38)11/h16-17,19-20,27-29,31,33-36,38,51H,13-15,18,21-26H2,1-12H3,(H,47,52)/p-1/t27-,28-,29-,31+,33-,34-,35-,36-,38-/m0/s1 C45H70N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25514 InChIKey HTKROCJPURXVPK-IAOVDVQPSA-M Marvin 26.1 7 2026-09-18 +CPD-25515 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C1=O)C(C)(C)C C44H68N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25515 InChI InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/p-1/b27-22+/t25-,26-,28-,29-,30-,32-,34-,35-,36-,37-/m0/s1 C44H68N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25515 InChIKey BAYCKSGCVUIVNR-FQASXUTMSA-M Marvin 26.1 7 2026-09-18 +CPD-25516 SMILE COc1ccc(C[C@@H]2\N=C(\[O-])/C(/C)=C/[C@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C2=O)C(C)(C)C)cc1 C43H66N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25516 InChI InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/p-1/b26-21+/t25-,27-,28-,29-,31-,33-,34-,35-,36-/m0/s1 C43H66N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25516 InChIKey QYPABEUQMXOENV-YLJKECJHSA-M Marvin 26.1 7 2026-09-18 +CPD-25517 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCCN2C1=O)C(C)(C)C C46H70N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25517 InChI InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/p-1/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1 C46H70N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25517 InChIKey VCMQMWKGIHWSPX-QYNQZOJXSA-M Marvin 26.1 7 2026-09-18 +CPD-25518 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CS(=O)C(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCCN2C1=O)C(C)(C)C C46H70N5O9S -1 Marvin 26.1 7 2026-09-18 +CPD-25518 InChI InChI=1S/C46H71N5O9S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)60-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-61(41)58)24-29(4)40(53)48-35(25-32-17-19-34(59-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/p-1/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-,61?/m0/s1 C46H70N5O9S -1 Marvin 26.1 7 2026-09-18 +CPD-25518 InChIKey WSCGPXXBHMUUJG-JIEAKOEKSA-M Marvin 26.1 7 2026-09-18 +CPD-25519 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C44H68N5O8S -1 Marvin 26.1 7 2026-09-18 +CPD-25519 InChI 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InChI=1S/C48H74O14/c1-11-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)41(59-39-22-37(53-9)44(31(8)57-39)60-38-21-36(49)40(50)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-10)29(6)19-35(46(51)58-34)48(32,45)52/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,47+,48+/m0/s1 C48H74O14 0 Marvin 26.1 7 2026-09-18 +CPD-25544 InChIKey UIWKSGVVECUGBV-HRYGJPIOSA-N Marvin 26.1 7 2026-09-18 +CPD-25545 SMILE CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1 C47H72O14 0 Marvin 26.1 7 2026-09-18 +CPD-25545 InChI InChI=1S/C47H72O14/c1-24(2)40-27(5)16-17-46(61-40)22-33-19-32(60-46)15-14-26(4)41(58-38-21-36(52-9)43(30(8)56-38)59-37-20-35(48)39(49)29(7)55-37)25(3)12-11-13-31-23-54-44-42(53-10)28(6)18-34(45(50)57-33)47(31,44)51/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+,46+,47+/m0/s1 C47H72O14 0 Marvin 26.1 7 2026-09-18 +CPD-25545 InChIKey ORAUPHWWHTWHHY-HBWKRTIKSA-N Marvin 26.1 7 2026-09-18 +CPD-25547 SMILE C[C@H]1OC(O)CC[C@@H]1[NH+](C)C C8H18NO2 1 Marvin 26.1 7 2026-09-18 +CPD-25547 InChI InChI=1S/C8H17NO2/c1-6-7(9(2)3)4-5-8(10)11-6/h6-8,10H,4-5H2,1-3H3/p+1/t6-,7+,8?/m1/s1 C8H18NO2 1 Marvin 26.1 7 2026-09-18 +CPD-25547 InChIKey OSOMGRACWFYJNS-KVARREAHSA-O Marvin 26.1 7 2026-09-18 +CPD-25548 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)c(C)ccc2C1=O C43H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-25548 InChI InChI=1S/C43H60O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)26-28-39-38(10)42(44)41-37(9)36(8)27-29-40(41)43(39)45/h16,18,20,22,24,26-27,29H,11-15,17,19,21,23,25,28H2,1-10H3/b31-18+,32-20+,33-22+,34-24+,35-26+ C43H60O2 0 Marvin 26.1 7 2026-09-18 +CPD-25548 InChIKey NETYRGJDTUMAKA-UQZHQAGBSA-N Marvin 26.1 7 2026-09-18 +CPD-25549 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2cc(C)ccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-25549 InChI InChI=1S/C42H58O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)25-27-38-37(9)41(43)40-29-36(8)26-28-39(40)42(38)44/h15,17,19,21,23,25-26,28-29H,10-14,16,18,20,22,24,27H2,1-9H3/b31-17+,32-19+,33-21+,34-23+,35-25+ C42H58O2 0 Marvin 26.1 7 2026-09-18 +CPD-25549 InChIKey WLFKCJGULWXEBH-IDRAXAFHSA-N Marvin 26.1 7 2026-09-18 +CPD-25550 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2cc(C)ccc2C1=O C52H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-25550 InChI InChI=1S/C52H74O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)33-35-48-47(11)51(53)50-37-46(10)34-36-49(50)52(48)54/h19,21,23,25,27,29,31,33-34,36-37H,12-18,20,22,24,26,28,30,32,35H2,1-11H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-33+ C52H74O2 0 Marvin 26.1 7 2026-09-18 +CPD-25550 InChIKey IBSMBPJBKCYPBB-VVRZRELVSA-N Marvin 26.1 7 2026-09-18 +CPD-25551 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2cc(C)ccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-25551 InChI InChI=1S/C51H72O2/c1-38(2)18-11-19-39(3)20-12-21-40(4)22-13-23-41(5)24-14-25-42(6)26-15-27-43(7)28-16-29-44(8)30-17-31-45(9)32-34-47-37-50(52)49-36-46(10)33-35-48(49)51(47)53/h18,20,22,24,26,28,30,32-33,35-37H,11-17,19,21,23,25,27,29,31,34H2,1-10H3/b39-20+,40-22+,41-24+,42-26+,43-28+,44-30+,45-32+ C51H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-25551 InChIKey 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InChI=1S/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/p-2/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-/m0/s1 C53H87O6P -2 Marvin 26.1 7 2026-09-18 +CPD-25554 InChIKey INVNXICFIHGVNH-PZDZMOPZSA-L Marvin 26.1 7 2026-09-18 +CPD-25555 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H107O6P -2 Marvin 26.1 7 2026-09-18 +CPD-25555 InChI InChI=1S/C53H109O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-53H,13-42H2,1-12H3,(H2,54,55,56)/p-2/t45-,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1 C53H107O6P -2 Marvin 26.1 7 2026-09-18 +CPD-25555 InChIKey NCWKDDSEYMHPKD-KOEZCJKNSA-L Marvin 26.1 7 2026-09-18 +CPD-25556 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C62H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25556 InChI InChI=1S/C62H101N3O13P2/c1-46(2)21-13-23-48(5)25-15-27-50(7)29-17-31-52(9)33-19-35-54(11)38-41-73-43-56(74-42-39-55(12)36-20-34-53(10)32-18-30-51(8)28-16-26-49(6)24-14-22-47(3)4)44-75-79(69,70)78-80(71,72)76-45-57-59(66)60(67)61(77-57)65-40-37-58(63)64-62(65)68/h21-22,25-26,29-30,33-34,37-40,56-57,59-61,66-67H,13-20,23-24,27-28,31-32,35-36,41-45H2,1-12H3,(H,69,70)(H,71,72)(H2,63,64,68)/p-3/b48-25+,49-26+,50-29+,51-30+,52-33+,53-34+,54-38+,55-39+/t56-,57+,59+,60+,61+/m0/s1 C62H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25556 InChIKey RQKAIMIPMKBPAS-IQQFFUCWSA-K Marvin 26.1 7 2026-09-18 +CPD-25557 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C62H118N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25557 InChI InChI=1S/C62H121N3O13P2/c1-46(2)21-13-23-48(5)25-15-27-50(7)29-17-31-52(9)33-19-35-54(11)38-41-73-43-56(74-42-39-55(12)36-20-34-53(10)32-18-30-51(8)28-16-26-49(6)24-14-22-47(3)4)44-75-79(69,70)78-80(71,72)76-45-57-59(66)60(67)61(77-57)65-40-37-58(63)64-62(65)68/h37,40,46-57,59-61,66-67H,13-36,38-39,41-45H2,1-12H3,(H,69,70)(H,71,72)(H2,63,64,68)/p-3/t48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,59-,60-,61-/m1/s1 C62H118N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25557 InChIKey VLLZLAZDDPLWGP-XYRWEBAXSA-K Marvin 26.1 7 2026-09-18 +CPD-25558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H94O8P -1 Marvin 26.1 7 2026-09-18 +CPD-25558 InChI InChI=1S/C56H95O8P/c1-45(2)21-13-23-47(5)25-15-27-49(7)29-17-31-51(9)33-19-35-53(11)37-39-61-43-56(44-64-65(59,60)63-42-55(58)41-57)62-40-38-54(12)36-20-34-52(10)32-18-30-50(8)28-16-26-48(6)24-14-22-46(3)4/h21-22,25-26,29-30,33-34,37-38,55-58H,13-20,23-24,27-28,31-32,35-36,39-44H2,1-12H3,(H,59,60)/p-1/b47-25+,48-26+,49-29+,50-30+,51-33+,52-34+,53-37+,54-38+/t55-,56+/m1/s1 C56H94O8P -1 Marvin 26.1 7 2026-09-18 +CPD-25558 InChIKey RUSROOGFGMBPGZ-KKKOILLXSA-M Marvin 26.1 7 2026-09-18 +CPD-25559 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C56H114O8P -1 Marvin 26.1 7 2026-09-18 +CPD-25559 InChI InChI=1S/C56H115O8P/c1-45(2)21-13-23-47(5)25-15-27-49(7)29-17-31-51(9)33-19-35-53(11)37-39-61-43-56(44-64-65(59,60)63-42-55(58)41-57)62-40-38-54(12)36-20-34-52(10)32-18-30-50(8)28-16-26-48(6)24-14-22-46(3)4/h45-58H,13-44H2,1-12H3,(H,59,60)/p-1/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56+/m1/s1 C56H114O8P -1 Marvin 26.1 7 2026-09-18 +CPD-25559 InChIKey QAURTGQJTXIUIK-FTRMTNLNSA-M Marvin 26.1 7 2026-09-18 +CPD-25560 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C59H117O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25560 InChI InChI=1S/C59H120O14P2/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-69-41-53(42-71-75(67,68)73-59-56(62)54(60)55(61)58(57(59)63)72-74(64,65)66)70-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-63H,13-42H2,1-12H3,(H,67,68)(H2,64,65,66)/p-3/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59+/m1/s1 C59H117O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25560 InChIKey VAHJUAWEONMETI-WPKHGUNHSA-K Marvin 26.1 7 2026-09-18 +CPD-25561 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C59H118O11P -1 Marvin 26.1 7 2026-09-18 +CPD-25561 InChI InChI=1S/C59H119O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-64H,13-42H2,1-12H3,(H,65,66)/p-1/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54-,55-,56+,57-,58-,59-/m1/s1 C59H118O11P -1 Marvin 26.1 7 2026-09-18 +CPD-25561 InChIKey QOSPLQZCACBVCZ-IWWSLJQCSA-M Marvin 26.1 7 2026-09-18 +CPD-25562 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C56H113NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-25562 InChI InChI=1S/C56H114NO8P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-62-41-54(42-64-66(60,61)65-43-55(57)56(58)59)63-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4/h44-55H,13-43,57H2,1-12H3,(H,58,59)(H,60,61)/p-1/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55+/m1/s1 C56H113NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-25562 InChIKey DTSLXIJNDQRNQE-GUSLRPCMSA-M Marvin 26.1 7 2026-09-18 +CPD-25563 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C65H128O16P -1 Marvin 26.1 7 2026-09-18 +CPD-25563 InChI InChI=1S/C65H129O16P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-76-42-54(77-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4)43-78-82(74,75)81-64-61(72)59(70)58(69)60(71)63(64)80-65-62(73)57(68)56(67)55(41-66)79-65/h44-73H,13-43H2,1-12H3,(H,74,75)/p-1/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65-/m1/s1 C65H128O16P -1 Marvin 26.1 7 2026-09-18 +CPD-25563 InChIKey BPRLMRWBDQIVIO-NNQXAYKWSA-M Marvin 26.1 7 2026-09-18 +CPD-25564 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H108O3 0 Marvin 26.1 7 2026-09-18 +CPD-25564 InChI InChI=1S/C53H108O3/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-55-42-53(41-54)56-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-54H,13-42H2,1-12H3/t45-,46-,47-,48-,49-,50-,51-,52-,53-/m1/s1 C53H108O3 0 Marvin 26.1 7 2026-09-18 +CPD-25564 InChIKey XKYNJPDAIQTJIU-DZNKVTBOSA-N Marvin 26.1 7 2026-09-18 +CPD-25566 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C89H180O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-25566 InChI InChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/p-2/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89-/m1/s1 C89H180O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD-25566 InChIKey SQGBWVNCNCINNV-MULSSDNYSA-L Marvin 26.1 7 2026-09-18 +CPD-25567 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25567 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2/t20?,23-,25-,26+,27+,30+/m1/s1 C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25567 InChIKey YBZRLMLGUBIIDN-CGWIKHJNSA-L Marvin 26.1 7 2026-09-18 +CPD-25568 SMILE [NH3+]CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C14H22N7O6 1 Marvin 26.1 7 2026-09-18 +CPD-25568 InChI InChI=1S/C14H21N7O6/c15-1-6(24)20-7-9(25)10(26)14(27-11(7)5(23)2-22)21-13-8-12(17-3-16-8)18-4-19-13/h3-5,7,9-11,14,22-23,25-26H,1-2,15H2,(H,20,24)(H2,16,17,18,19,21)/p+1/t5?,7-,9-,10+,11+,14+/m1/s1 C14H22N7O6 1 Marvin 26.1 7 2026-09-18 +CPD-25568 InChIKey RQPZPBACKIEITH-FTYKUYFLSA-O Marvin 26.1 7 2026-09-18 +CPD-25569 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C12H20N6O5 2 Marvin 26.1 7 2026-09-18 +CPD-25569 InChI InChI=1S/C12H18N6O5/c13-5-7(21)8(22)12(23-9(5)4(20)1-19)18-11-6-10(15-2-14-6)16-3-17-11/h2-5,7-9,12,19-22H,1,13H2,(H2,14,15,16,17,18)/p+2/t4?,5-,7-,8+,9+,12+/m1/s1 C12H20N6O5 2 Marvin 26.1 7 2026-09-18 +CPD-25569 InChIKey GJJCMVCAKHEDNS-XBIGDCHISA-P Marvin 26.1 7 2026-09-18 +CPD-25570 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)[C@@H]1O C12H17N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-25570 InChI InChI=1S/C12H17N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6-9,12,18-22H,1H2,(H2,13,14,15,16,17)/t4-,6-,7-,8-,9+,12-/m0/s1 C12H17N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-25570 InChIKey QEQUVSQCBHBKRN-MKDMGUKKSA-N Marvin 26.1 7 2026-09-18 +CPD-25571 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)C1=O C12H15N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-25571 InChI InChI=1S/C12H15N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6,8-9,12,18-20,22H,1H2,(H2,13,14,15,16,17)/t4-,6-,8-,9+,12-/m0/s1 C12H15N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-25571 InChIKey ATIUSBSXTRIVMF-URURVJGJSA-N Marvin 26.1 7 2026-09-18 +CPD-25572 SMILE [NH3+][C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@@H]1[C@@H](O)CO C12H20N6O5 2 Marvin 26.1 7 2026-09-18 +CPD-25572 InChI InChI=1S/C12H18N6O5/c13-5-7(21)8(22)12(23-9(5)4(20)1-19)18-11-6-10(15-2-14-6)16-3-17-11/h2-5,7-9,12,19-22H,1,13H2,(H2,14,15,16,17,18)/p+2/t4-,5+,7-,8-,9+,12-/m0/s1 C12H20N6O5 2 Marvin 26.1 7 2026-09-18 +CPD-25572 InChIKey GJJCMVCAKHEDNS-VXGTYFAISA-P Marvin 26.1 7 2026-09-18 +CPD-25573 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3n(cnc23)[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O13P -2 Marvin 26.1 7 2026-09-18 +CPD-25573 InChI InChI=1S/C17H26N5O13P/c23-1-5(24)13-10(27)9(26)11(28)16(35-13)21-14-7-15(19-3-18-14)22(4-20-7)17-12(29)8(25)6(34-17)2-33-36(30,31)32/h3-6,8-13,16-17,23-29H,1-2H2,(H,18,19,21)(H2,30,31,32)/p-2/t5-,6+,8+,9-,10-,11-,12+,13+,16-,17-/m0/s1 C17H24N5O13P -2 Marvin 26.1 7 2026-09-18 +CPD-25573 InChIKey TULJXKVAMXJXOY-BBFIELPJSA-L Marvin 26.1 7 2026-09-18 +CPD-25574 SMILE CC(C)CCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C24H38N7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25574 InChI InChI=1S/C24H39N7O7/c1-13(2)7-5-3-4-6-8-15(34)25-9-16(35)30-17-19(36)20(37)24(38-21(17)14(33)10-32)31-23-18-22(27-11-26-18)28-12-29-23/h11-14,17,19-21,24,32-33,36-37H,3-10H2,1-2H3,(H,25,34)(H,30,35)(H2,26,27,28,29,31)/p-1/t14?,17-,19-,20+,21+,24+/m1/s1 C24H38N7O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25574 InChIKey SMLXFJCTIQOKSN-RJGIDXRDSA-M Marvin 26.1 7 2026-09-18 +CPD-25575 SMILE CC(C)CCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C29H47N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25575 InChI InChI=1S/C29H49N7O7/c1-18(2)12-10-8-6-4-3-5-7-9-11-13-20(39)30-14-21(40)35-22-24(41)25(42)29(43-26(22)19(38)15-37)36-28-23-27(32-16-31-23)33-17-34-28/h16-19,22,24-26,29,37-38,41-42H,3-15H2,1-2H3,(H,30,39)(H,35,40)(H2,31,32,33,34,36)/p-2/t19?,22-,24-,25+,26+,29+/m1/s1 C29H47N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25575 InChIKey RYDOEXKSBCAASM-CEYFGJJOSA-L Marvin 26.1 7 2026-09-18 +CPD-25576 SMILE CC(C)CCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C27H43N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25576 InChI InChI=1S/C27H45N7O7/c1-16(2)10-8-6-4-3-5-7-9-11-18(37)28-12-19(38)33-20-22(39)23(40)27(41-24(20)17(36)13-35)34-26-21-25(30-14-29-21)31-15-32-26/h14-17,20,22-24,27,35-36,39-40H,3-13H2,1-2H3,(H,28,37)(H,33,38)(H2,29,30,31,32,34)/p-2/t17?,20-,22-,23+,24+,27+/m1/s1 C27H43N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25576 InChIKey VAHDPBOZOHVIHK-UOYPEZNLSA-L Marvin 26.1 7 2026-09-18 +CPD-25577 SMILE CC(C)CCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C25H39N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25577 InChI InChI=1S/C25H41N7O7/c1-14(2)8-6-4-3-5-7-9-16(35)26-10-17(36)31-18-20(37)21(38)25(39-22(18)15(34)11-33)32-24-19-23(28-12-27-19)29-13-30-24/h12-15,18,20-22,25,33-34,37-38H,3-11H2,1-2H3,(H,26,35)(H,31,36)(H2,27,28,29,30,32)/p-2/t15?,18-,20-,21+,22+,25+/m1/s1 C25H39N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25577 InChIKey WMCYXLGIOMBJSQ-IYMMEZCXSA-L Marvin 26.1 7 2026-09-18 +CPD-25578 SMILE CC(C)CCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C28H45N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25578 InChI InChI=1S/C28H47N7O7/c1-17(2)11-9-7-5-3-4-6-8-10-12-19(38)29-13-20(39)34-21-23(40)24(41)28(42-25(21)18(37)14-36)35-27-22-26(31-15-30-22)32-16-33-27/h15-18,21,23-25,28,36-37,40-41H,3-14H2,1-2H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/p-2/t18?,21-,23-,24+,25+,28+/m1/s1 C28H45N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25578 InChIKey OKYOJGLFUUWHCF-ASVFFNPCSA-L Marvin 26.1 7 2026-09-18 +CPD-25579 SMILE CC(C)CCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C26H41N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25579 InChI InChI=1S/C26H43N7O7/c1-15(2)9-7-5-3-4-6-8-10-17(36)27-11-18(37)32-19-21(38)22(39)26(40-23(19)16(35)12-34)33-25-20-24(29-13-28-20)30-14-31-25/h13-16,19,21-23,26,34-35,38-39H,3-12H2,1-2H3,(H,27,36)(H,32,37)(H2,28,29,30,31,33)/p-2/t16?,19-,21-,22+,23+,26+/m1/s1 C26H41N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25579 InChIKey TZARPSUQVILBKK-FAQQXWHOSA-L Marvin 26.1 7 2026-09-18 +CPD-25580 SMILE CC(C)CCCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C31H51N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25580 InChI InChI=1S/C31H53N7O7/c1-20(2)14-12-10-8-6-4-3-5-7-9-11-13-15-22(41)32-16-23(42)37-24-26(43)27(44)31(45-28(24)21(40)17-39)38-30-25-29(34-18-33-25)35-19-36-30/h18-21,24,26-28,31,39-40,43-44H,3-17H2,1-2H3,(H,32,41)(H,37,42)(H2,33,34,35,36,38)/p-2/t21?,24-,26-,27+,28+,31+/m1/s1 C31H51N7O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25580 InChIKey CTJGZJZCMJFVRH-CKTWVKKRSA-L Marvin 26.1 7 2026-09-18 +CPD-25581 SMILE CCC(C)(O)CCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C29H47N7O8 -2 Marvin 26.1 7 2026-09-18 +CPD-25581 InChI InChI=1S/C29H49N7O8/c1-3-29(2,43)13-11-9-7-5-4-6-8-10-12-19(39)30-14-20(40)35-21-23(41)24(42)28(44-25(21)18(38)15-37)36-27-22-26(32-16-31-22)33-17-34-27/h16-18,21,23-25,28,37-38,41-43H,3-15H2,1-2H3,(H,30,39)(H,35,40)(H2,31,32,33,34,36)/p-2/t18?,21-,23-,24+,25+,28+,29?/m1/s1 C29H47N7O8 -2 Marvin 26.1 7 2026-09-18 +CPD-25581 InChIKey FFUSGHGPWPDSNN-RNGSBXRZSA-L Marvin 26.1 7 2026-09-18 +CPD-25582 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3n(cnc23)[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C17H25N5O10 0 Marvin 26.1 7 2026-09-18 +CPD-25582 InChI InChI=1S/C17H25N5O10/c23-1-5(25)13-10(28)9(27)11(29)16(32-13)21-14-7-15(19-3-18-14)22(4-20-7)17-12(30)8(26)6(2-24)31-17/h3-6,8-13,16-17,23-30H,1-2H2,(H,18,19,21)/t5-,6+,8+,9-,10-,11-,12+,13+,16-,17-/m0/s1 C17H25N5O10 0 Marvin 26.1 7 2026-09-18 +CPD-25582 InChIKey CUMIVKORDLJILE-BBFIELPJSA-N Marvin 26.1 7 2026-09-18 +CPD-25583 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O C20H42N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25583 InChI InChI=1S/C20H39N3O13/c1-23-7-2-5(21)9(26)17(10(7)27)35-20-15(32)18(11(28)8(4-25)33-20)36-19-14(31)12(29)13(30)16(34-19)6(22)3-24/h5-20,23-32H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1 C20H42N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25583 InChIKey CNQSAAFHMXIHMM-RSBOJDKMSA-Q Marvin 26.1 7 2026-09-18 +CPD-25584 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C13H28N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25584 InChI InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3/p+2/t4-,5+,6-,7+,8-,9+,10+,11+,12-,13+/m1/s1 C13H28N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25584 InChIKey JYXZRDSLDACSBF-RSRPBCJYSA-P Marvin 26.1 7 2026-09-18 +CPD-25585 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C17H27N6O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25585 InChI InChI=1S/C17H28N6O15P2/c18-5(1-24)13-10(27)9(26)12(29)17(36-13)37-40(32,33)38-39(30,31)34-2-6-8(25)11(28)16(35-6)23-4-22-7-14(19)20-3-21-15(7)23/h3-6,8-13,16-17,24-29H,1-2,18H2,(H,30,31)(H,32,33)(H2,19,20,21)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H27N6O15P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25585 InChIKey UCNPILQNBBVHBD-VBSXVZLESA-M Marvin 26.1 7 2026-09-18 +CPD-25586 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C13H28N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25586 InChI InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3/p+2/t4-,5+,6-,7+,8-,9+,10+,11-,12-,13+/m1/s1 C13H28N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25586 InChIKey JYXZRDSLDACSBF-CEUUYEIXSA-P Marvin 26.1 7 2026-09-18 +CPD-25587 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O C20H42N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25587 InChI InChI=1S/C20H39N3O13/c1-23-7-2-5(21)9(26)17(10(7)27)35-20-15(32)18(11(28)8(4-25)33-20)36-19-14(31)12(29)13(30)16(34-19)6(22)3-24/h5-20,23-32H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20+/m1/s1 C20H42N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25587 InChIKey CNQSAAFHMXIHMM-IABAJTGTSA-Q Marvin 26.1 7 2026-09-18 +CPD-25588 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25588 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)7(17)11(6(3)16)22-12-10(20)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25588 InChIKey UMXWTYBXHADELM-KSROKMQYSA-P Marvin 26.1 7 2026-09-18 +CPD-25589 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C7H18N2O3 2 Marvin 26.1 7 2026-09-18 +CPD-25589 InChI InChI=1S/C7H16N2O3/c1-9-4-2-3(8)5(10)7(12)6(4)11/h3-7,9-12H,2,8H2,1H3/p+2/t3-,4+,5+,6-,7-/m1/s1 C7H18N2O3 2 Marvin 26.1 7 2026-09-18 +CPD-25589 InChIKey UVMKZRHHUOWSAC-VOQCIKJUSA-P Marvin 26.1 7 2026-09-18 +CPD-25590 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25590 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)7(17)11(6(3)16)22-12-10(20)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9+,10+,11-,12+/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 +CPD-25590 InChIKey UMXWTYBXHADELM-BAFSKJBISA-P Marvin 26.1 7 2026-09-18 +CPD-25594 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)CO)[C@@H](O)[C@H]1O C17H24N5O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25594 InChI InChI=1S/C17H25N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-4,6,8-13,16-17,23,25-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H24N5O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25594 InChIKey WCIFRPRZMWLHOV-YQFBQSRDSA-M Marvin 26.1 7 2026-09-18 +CPD-25595 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25595 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25595 InChIKey KMSFWBYFWSKGGR-VBSXVZLESA-M Marvin 26.1 7 2026-09-18 +CPD-25596 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-25596 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4-,5-,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-25596 InChIKey KMEJCSKJXSBBAN-IPQSZEQASA-L Marvin 26.1 7 2026-09-18 +CPD-25597 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-25597 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-25597 InChIKey LMTGTTLGDUACSJ-IPQSZEQASA-J Marvin 26.1 7 2026-09-18 +CPD-25598 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-25598 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4-,5-,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-25598 InChIKey SDADNVAZGVDAIM-ZMKYHYQQSA-L Marvin 26.1 7 2026-09-18 +CPD-25599 SMILE [NH3+]C(CO)C(O)C(O)C(O)C(O)C([O-])=O C7H15NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25599 InChI InChI=1S/C7H15NO7/c8-2(1-9)3(10)4(11)5(12)6(13)7(14)15/h2-6,9-13H,1,8H2,(H,14,15) C7H15NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25599 InChIKey VPLLYEXGSJYTJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-256 SMILE [O-]C(=O)c1ccccc1Cl C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-256 InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-256 InChIKey IKCLCGXPQILATA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25601 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-25601 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3-,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +CPD-25601 InChIKey SDADNVAZGVDAIM-ARESDKQHSA-L Marvin 26.1 7 2026-09-18 +CPD-25603 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25603 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9-,10+,11-,12+,13-,16-,17-/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 +CPD-25603 InChIKey KMSFWBYFWSKGGR-HCWKHVHDSA-M Marvin 26.1 7 2026-09-18 +CPD-25604 SMILE [NH3+][C@H](CO)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C19H40N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25604 InChI InChI=1S/C19H37N3O13/c20-4-1-5(21)9(26)16(8(4)25)34-19-14(31)17(10(27)7(3-24)32-19)35-18-13(30)11(28)12(29)15(33-18)6(22)2-23/h4-19,23-31H,1-3,20-22H2/p+3/t4-,5+,6-,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17+,18-,19+/m1/s1 C19H40N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25604 InChIKey ZUUBXCRWAPMEHE-LGWDZFHWSA-Q Marvin 26.1 7 2026-09-18 +CPD-25605 SMILE [NH3+][C@H](CO)[C@H]1OC2(O[C@H]3[C@@H](O2)[C@@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C19H38N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25605 InChI InChI=1S/C19H35N3O13/c20-4-1-5(21)9(26)14(8(4)25)32-18-16-15(10(27)7(3-24)31-18)34-19(35-16)17(30)12(29)11(28)13(33-19)6(22)2-23/h4-18,23-30H,1-3,20-22H2/p+3/t4-,5+,6-,7-,8+,9-,10+,11-,12+,13-,14-,15+,16+,17-,18+,19?/m1/s1 C19H38N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25605 InChIKey KVSOEYKMPUZSCL-SCOFNNMESA-Q Marvin 26.1 7 2026-09-18 +CPD-25607 SMILE C[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25607 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20?/m0/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +CPD-25607 InChIKey GRRNUXAQVGOGFE-SVNOMHMPSA-Q Marvin 26.1 7 2026-09-18 +CPD-25608 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25608 InChI InChI=1S/C34H35ClN2O11/c1-16(2)8-9-17-15-18(10-12-21(17)38)30(41)37-24-25(39)19-11-13-22(23(35)27(19)46-32(24)43)45-33-26(40)28(29(44-5)34(3,4)48-33)47-31(42)20-7-6-14-36-20/h6-8,10-15,26,28-29,33,36,38-40H,9H2,1-5H3,(H,37,41)/p-1/t26-,28+,29-,33-/m1/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25608 InChIKey PKUNXGQLUGXWJB-ZQZBKPNISA-M Marvin 26.1 7 2026-09-18 +CPD-25609 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-25609 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-18 +CPD-25609 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-18 +CPD-25610 SMILE NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25610 InChI InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-1 C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25610 InChIKey IUKNBHUPGHNINH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25612 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 +CPD-25612 InChI InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 +CPD-25612 InChIKey PVBGAGFRLSUWAK-CXTNQITHSA-M Marvin 26.1 7 2026-09-18 +CPD-25613 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3OC(=O)c3ccc(C)[nH]3)c(Cl)c2OC1=O C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25613 InChI InChI=1S/C34H35ClN2O11/c1-15(2)6-8-17-14-18(9-12-21(17)38)30(42)37-24-25(39)19-10-13-22(23(35)27(19)46-32(24)44)45-33-28(26(40)29(41)34(4,5)48-33)47-31(43)20-11-7-16(3)36-20/h6-7,9-14,26,28-29,33,36,38-41H,8H2,1-5H3,(H,37,42)/p-1/t26-,28+,29+,33+/m0/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25613 InChIKey REOCBGYLKWEBNJ-DBPUXHPHSA-M Marvin 26.1 7 2026-09-18 +CPD-25614 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](OC(=O)c4ccc(C)[nH]4)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25614 InChI InChI=1S/C34H35ClN2O11/c1-15(2)6-8-17-14-18(9-12-21(17)38)30(42)37-24-25(39)19-10-13-22(23(35)28(19)46-32(24)44)45-33-27(41)26(40)29(34(4,5)48-33)47-31(43)20-11-7-16(3)36-20/h6-7,9-14,26-27,29,33,36,38-41H,8H2,1-5H3,(H,37,42)/p-1/t26-,27+,29+,33+/m0/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25614 InChIKey MYVSUSHBUMLABM-ALEUWEQBSA-M Marvin 26.1 7 2026-09-18 +CPD-25615 SMILE CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25615 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-29(27(41)30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30+,34+/m0/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 +CPD-25615 InChIKey XLPWSBICWKRAJL-XGFBUNCHSA-M Marvin 26.1 7 2026-09-18 +CPD-25616 SMILE CON1C=C(C2=C([C@H]3[C@H](C)CCC[C@H]3[C@@H](O2)\C=C\C)C1=O)c1ccccc1 C23H27NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25616 InChI InChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3/b9-4+/t15-,17+,19+,20+/m1/s1 C23H27NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25616 InChIKey ORZSZSIBAZFLLT-NGNDUIQYSA-N Marvin 26.1 7 2026-09-18 +CPD-25617 SMILE C\C=C\[C@@H]1OC2=C([C@H]3[C@H](C)CCC[C@@H]13)C(=O)N([O-])C=C2c1ccccc1 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25617 InChI InChI=1S/C22H24NO3/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(26-18)17(13-23(25)22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3/q-1/b8-3+/t14-,16+,18+,19+/m1/s1 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25617 InChIKey FJMMZKQFUHYDPJ-XOUBBZGBSA-N Marvin 26.1 7 2026-09-18 +CPD-25618 SMILE C\C=C\[C@@H]1Oc2c(cnc(O)c2[C@H]2[C@H](C)CCC[C@@H]12)-c1ccccc1 C22H25NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25618 InChI InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m1/s1 C22H25NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25618 InChIKey ZBTREMSWPKVXFU-XOUBBZGBSA-N Marvin 26.1 7 2026-09-18 +CPD-25619 SMILE C\C=C\C=C\CCC[C@@H](C)C(O)c1c(O)ncc(-c2ccccc2)c1[O-] C22H26NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25619 InChI InChI=1S/C22H27NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16,20,24H,7,9,12H2,1-2H3,(H2,23,25,26)/p-1/b4-3+,6-5+/t16-,20?/m1/s1 C22H26NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25619 InChIKey DNOISWJNKBCDIP-FZXANCPKSA-M Marvin 26.1 7 2026-09-18 +CPD-25620 SMILE C\C=C\C=C\CCC[C@@H](C)C(=O)c1c(O)ncc(-c2ccccc2)c1O C22H25NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25620 InChI InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m1/s1 C22H25NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25620 InChIKey YJRUCHHILBSMDC-CJWQODIFSA-N Marvin 26.1 7 2026-09-18 +CPD-25621 SMILE C\C=C\C=C\CCC[C@@H](C)C(=O)C1=C(O)C(Cc2ccccc2)N=C1[O-] C22H26NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25621 InChI InChI=1S/C22H27NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(23-22(19)26)15-17-13-10-8-11-14-17/h3-6,8,10-11,13-14,16,18,25H,7,9,12,15H2,1-2H3,(H,23,26)/p-1/b4-3+,6-5+/t16-,18?/m1/s1 C22H26NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25621 InChIKey HHYRWQIYNYVVFQ-BDJWJVTGSA-M Marvin 26.1 7 2026-09-18 +CPD-25622 SMILE CCC(CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C21H22NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-25622 InChI InChI=1S/C21H22NO6/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22(28)21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24,26H,3,12H2,1-2H3/q-1/b9-4+,13-10+ C21H22NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-25622 InChIKey BIMLTJAPLUPLKW-HTKXOECOSA-N Marvin 26.1 7 2026-09-18 +CPD-25623 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C([O-])=O C22H35O19 -1 Marvin 26.1 7 2026-09-18 +CPD-25623 InChI InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19?,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-18 +CPD-25623 InChIKey DWUMRQPTCMDVJD-NREUCUKASA-M Marvin 26.1 7 2026-09-18 +CPD-25624 SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C15H26O13 0 Marvin 26.1 7 2026-09-18 +CPD-25624 InChI 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InChI=1S/C24H32N2O9/c1-6-15-21(35-18(28)10-12(2)3)14(5)34-24(32)19(13(4)33-23(15)31)26-22(30)16-8-7-9-17(20(16)29)25-11-27/h7-9,11-15,19,21,29H,6,10H2,1-5H3,(H,25,27)(H,26,30)/t13-,14+,15-,19+,21+/m1/s1 C24H32N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25656 InChIKey UYYBNWFGENCEMV-PLCCHYODSA-N Marvin 26.1 7 2026-09-18 +CPD-25657 SMILE CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H30N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25657 InChI InChI=1S/C23H30N2O9/c1-6-14-19(34-21(29)11(2)3)13(5)33-23(31)17(12(4)32-22(14)30)25-20(28)15-8-7-9-16(18(15)27)24-10-26/h7-14,17,19,27H,6H2,1-5H3,(H,24,26)(H,25,28)/t12-,13+,14-,17+,19+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25657 InChIKey PXBKZBZWFCFZDD-GEWQEOBGSA-N Marvin 26.1 7 2026-09-18 +CPD-25658 SMILE CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CC C23H30N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25658 InChI InChI=1S/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,14-,18+,20+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25658 InChIKey XGXWTVAUUWDQJF-OFTBXTHCSA-N Marvin 26.1 7 2026-09-18 +CPD-25659 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C26H36N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25659 InChI InChI=1S/C26H36N2O9/c1-13(2)10-11-18-22(37-24(32)14(3)4)16(6)36-26(34)20(15(5)35-25(18)33)28-23(31)17-8-7-9-19(21(17)30)27-12-29/h7-9,12-16,18,20,22,30H,10-11H2,1-6H3,(H,27,29)(H,28,31)/t15-,16+,18-,20+,22+/m1/s1 C26H36N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25659 InChIKey ZFUIXKUZSFLVKA-GNEWFCMESA-N Marvin 26.1 7 2026-09-18 +CPD-25660 SMILE CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C26H36N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25660 InChI InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 C26H36N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25660 InChIKey KZVGUKWFPHOOQA-PDPGNHKXSA-N Marvin 26.1 7 2026-09-18 +CPD-25661 SMILE CC[C@H](C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25661 InChI InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15-,16+,17-,19+,21-,23-/m0/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25661 InChIKey QPFFQZIETBZFRR-ZMAMPDHFSA-N Marvin 26.1 7 2026-09-18 +CPD-25662 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25662 InChI InChI=1S/C27H38N2O9/c1-14(2)10-11-19-24(38-21(31)12-15(3)4)17(6)37-27(35)22(16(5)36-26(19)34)29-25(33)18-8-7-9-20(23(18)32)28-13-30/h7-9,13-17,19,22,24,32H,10-12H2,1-6H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25662 InChIKey HLEQYMYKLIYQRC-GFRRLMGDSA-N Marvin 26.1 7 2026-09-18 +CPD-25663 SMILE CCCC[C@@H]1[C@@H](OC(=O)Cc2ccccc2)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H34N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25663 InChI InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)/t17-,18+,21-,24+,26+/m1/s1 C29H34N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25663 InChIKey NAEDADOYRYAJDM-IEWGJKFXSA-N Marvin 26.1 7 2026-09-18 +CPD-25664 SMILE CCC(C)CCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25664 InChI InChI=1S/C29H42N2O9/c1-7-16(3)11-9-13-21-25(40-27(35)17(4)8-2)19(6)39-29(37)23(18(5)38-28(21)36)31-26(34)20-12-10-14-22(24(20)33)30-15-32/h10,12,14-19,21,23,25,33H,7-9,11,13H2,1-6H3,(H,30,32)(H,31,34)/t16?,17-,18+,19-,21+,23-,25-/m0/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25664 InChIKey QYJNUSICZJHTEF-HROUBHCCSA-N Marvin 26.1 7 2026-09-18 +CPD-25665 SMILE CCC(C)CCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25665 InChI InChI=1S/C29H42N2O9/c1-7-17(4)10-8-12-21-26(40-23(33)14-16(2)3)19(6)39-29(37)24(18(5)38-28(21)36)31-27(35)20-11-9-13-22(25(20)34)30-15-32/h9,11,13,15-19,21,24,26,34H,7-8,10,12,14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25665 InChIKey YXZLZAVRRMHLGE-VTJCBYAASA-N Marvin 26.1 7 2026-09-18 +CPD-25666 SMILE CCCC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25666 InChI InChI=1S/C27H38N2O9/c1-6-7-9-19-24(38-21(31)13-12-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-10-8-11-20(23(18)32)28-14-30/h8,10-11,14-17,19,22,24,32H,6-7,9,12-13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25666 InChIKey NYXCKHTXGGQENJ-GFRRLMGDSA-N Marvin 26.1 7 2026-09-18 +CPD-25667 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25667 InChI InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25667 InChIKey WYUGOGXYPNANHL-SBOOETFBSA-N Marvin 26.1 7 2026-09-18 +CPD-25668 SMILE CCCC[C@@H]1[C@@H](OC(=O)CC(C)CCC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25668 InChI InChI=1S/C28H40N2O9/c1-6-8-11-20-25(39-22(32)14-16(3)10-7-2)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-9-13-21(24(19)33)29-15-31/h9,12-13,15-18,20,23,25,33H,6-8,10-11,14H2,1-5H3,(H,29,31)(H,30,34)/t16?,17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25668 InChIKey ZEXXMKULURKRLH-WJYIPEHTSA-N Marvin 26.1 7 2026-09-18 +CPD-25669 SMILE CCCC(C)CC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25669 InChI InChI=1S/C29H42N2O9/c1-7-9-17(4)14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-12-16(2)3)31-27(35)20-10-8-11-22(25(20)34)30-15-32/h8,10-11,15-19,21,24,26,34H,7,9,12-14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25669 InChIKey VTMILIGIOAKPON-VTJCBYAASA-N Marvin 26.1 7 2026-09-18 +CPD-25670 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25670 InChI InChI=1S/C29H42N2O9/c1-6-7-8-9-11-21-26(40-23(33)15-14-17(2)3)19(5)39-29(37)24(18(4)38-28(21)36)31-27(35)20-12-10-13-22(25(20)34)30-16-32/h10,12-13,16-19,21,24,26,34H,6-9,11,14-15H2,1-5H3,(H,30,32)(H,31,35)/t18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25670 InChIKey JRUNAPYTQMZOTG-PZWIKUPZSA-N Marvin 26.1 7 2026-09-18 +CPD-25671 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CCC(C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C30H44N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25671 InChI InChI=1S/C30H44N2O9/c1-6-8-9-10-12-22-27(41-24(34)16-15-18(3)7-2)20(5)40-30(38)25(19(4)39-29(22)37)32-28(36)21-13-11-14-23(26(21)35)31-17-33/h11,13-14,17-20,22,25,27,35H,6-10,12,15-16H2,1-5H3,(H,31,33)(H,32,36)/t18?,19-,20+,22-,25+,27+/m1/s1 C30H44N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25671 InChIKey YOGUJNXOXQVUPL-XYHUNJOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25672 SMILE CCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25672 InChI InChI=1S/C27H38N2O9/c1-6-8-9-11-19-23(38-25(33)15(3)7-2)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t15-,16+,17-,19+,21-,23-/m0/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25672 InChIKey CRIAYTZRPXXKCY-ZMAMPDHFSA-N Marvin 26.1 7 2026-09-18 +CPD-25673 SMILE CCCC[C@@H]1[C@@H](OC(C)=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H30N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25673 InChI InChI=1S/C23H30N2O9/c1-5-6-8-16-20(34-14(4)27)13(3)33-23(31)18(12(2)32-22(16)30)25-21(29)15-9-7-10-17(19(15)28)24-11-26/h7,9-13,16,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,16-,18+,20+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25673 InChIKey WICUSLJLUBAVJT-ZLFHITIASA-N Marvin 26.1 7 2026-09-18 +CPD-25674 SMILE CCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25674 InChI InChI=1S/C28H40N2O9/c1-7-8-9-11-20-24(39-26(34)16(4)15(2)3)18(6)38-28(36)22(17(5)37-27(20)35)30-25(33)19-12-10-13-21(23(19)32)29-14-31/h10,12-18,20,22,24,32H,7-9,11H2,1-6H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25674 InChIKey FKJLKGUXRIDXTL-UKHQZXFMSA-N Marvin 26.1 7 2026-09-18 +CPD-25675 SMILE CCCCCC[C@@H]1[C@@H](OC(C)=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C25H34N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25675 InChI InChI=1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1 C25H34N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25675 InChIKey JFLKVAOGXZTMRU-MGYRQHPQSA-N Marvin 26.1 7 2026-09-18 +CPD-25676 SMILE CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1C C22H28N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25676 InChI InChI=1S/C22H28N2O9/c1-10(2)20(28)33-18-11(3)21(29)31-12(4)16(22(30)32-13(18)5)24-19(27)14-7-6-8-15(17(14)26)23-9-25/h6-13,16,18,26H,1-5H3,(H,23,25)(H,24,27)/t11-,12-,13+,16+,18-/m1/s1 C22H28N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-25676 InChIKey WJILAMJSXMNDKI-YEWWMAIHSA-N Marvin 26.1 7 2026-09-18 +CPD-25677 SMILE CCCCCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H32N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25677 InChI InChI=1S/C23H32N2O8/c1-4-5-6-7-9-16-19(27)14(3)33-23(31)18(13(2)32-22(16)30)25-21(29)15-10-8-11-17(20(15)28)24-12-26/h8,10-14,16,18-19,27-28H,4-7,9H2,1-3H3,(H,24,26)(H,25,29)/t13-,14+,16-,18+,19+/m1/s1 C23H32N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25677 InChIKey GTUQGSSCDLWNEE-KZYWPTACSA-N Marvin 26.1 7 2026-09-18 +CPD-25678 SMILE CCC(C)CCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C24H34N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25678 InChI InChI=1S/C24H34N2O8/c1-5-13(2)8-6-10-17-20(28)15(4)34-24(32)19(14(3)33-23(17)31)26-22(30)16-9-7-11-18(21(16)29)25-12-27/h7,9,11-15,17,19-20,28-29H,5-6,8,10H2,1-4H3,(H,25,27)(H,26,30)/t13?,14-,15+,17-,19+,20+/m1/s1 C24H34N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25678 InChIKey OSEINYDTSOTOCB-FMAHVYICSA-N Marvin 26.1 7 2026-09-18 +CPD-25679 SMILE CCCCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25679 InChI InChI=1S/C22H30N2O8/c1-4-5-6-8-15-18(26)13(3)32-22(30)17(12(2)31-21(15)29)24-20(28)14-9-7-10-16(19(14)27)23-11-25/h7,9-13,15,17-18,26-27H,4-6,8H2,1-3H3,(H,23,25)(H,24,28)/t12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25679 InChIKey YRNJCJVWYIMZEE-ASZYTAPTSA-N Marvin 26.1 7 2026-09-18 +CPD-25680 SMILE CCC(C)C[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25680 InChI InChI=1S/C22H30N2O8/c1-5-11(2)9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-7-6-8-16(19(14)27)23-10-25/h6-8,10-13,15,17-18,26-27H,5,9H2,1-4H3,(H,23,25)(H,24,28)/t11?,12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25680 InChIKey UXCOEHGXGSWISO-QYZQHXPYSA-N Marvin 26.1 7 2026-09-18 +CPD-25681 SMILE CC(C)CC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25681 InChI InChI=1S/C22H30N2O8/c1-11(2)8-9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-6-5-7-16(19(14)27)23-10-25/h5-7,10-13,15,17-18,26-27H,8-9H2,1-4H3,(H,23,25)(H,24,28)/t12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25681 InChIKey KJGZFCSJCWHCFC-ASZYTAPTSA-N Marvin 26.1 7 2026-09-18 +CPD-25682 SMILE CC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C19H24N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25682 InChI InChI=1S/C19H24N2O8/c1-4-11-15(23)10(3)29-19(27)14(9(2)28-18(11)26)21-17(25)12-6-5-7-13(16(12)24)20-8-22/h5-11,14-15,23-24H,4H2,1-3H3,(H,20,22)(H,21,25)/t9-,10+,11-,14+,15+/m1/s1 C19H24N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25682 InChIKey LUUUIGNPOWYNDX-QPTZUFNXSA-N Marvin 26.1 7 2026-09-18 +CPD-25683 SMILE C[C@@H]1OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@H](C)[C@H]1O C18H22N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25683 InChI InChI=1S/C18H22N2O8/c1-8-14(22)10(3)28-18(26)13(9(2)27-17(8)25)20-16(24)11-5-4-6-12(15(11)23)19-7-21/h4-10,13-14,22-23H,1-3H3,(H,19,21)(H,20,24)/t8-,9-,10+,13+,14-/m1/s1 C18H22N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25683 InChIKey JRXRIJJCOQAFOC-ABPHAOMWSA-N Marvin 26.1 7 2026-09-18 +CPD-25684 SMILE CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@@H]1C C21H28N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25684 InChI InChI=1S/C21H28N2O8/c1-9(2)19(26)31-17-10(3)20(27)29-11(4)15(21(28)30-12(17)5)23-18(25)13-7-6-8-14(22)16(13)24/h6-12,15,17,24H,22H2,1-5H3,(H,23,25)/t10-,11-,12+,15+,17-/m1/s1 C21H28N2O8 0 Marvin 26.1 7 2026-09-18 +CPD-25684 InChIKey WHRRCTVCKVGFOK-IXNOIGBVSA-N Marvin 26.1 7 2026-09-18 +CPD-25685 SMILE Oc1c(cccc1C([O-])=O)[NH+]=C[O-] C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25685 InChI InChI=1S/C8H7NO4/c10-4-9-6-3-1-2-5(7(6)11)8(12)13/h1-4,11H,(H,9,10)(H,12,13)/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25685 InChIKey JKZOPKFAVINWRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25686 SMILE CCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-25686 InChI InChI=1S/C28H46N7O19P3S/c1-4-5-6-15(26(40)41)27(42)58-10-9-30-17(36)7-8-31-24(39)21(38)28(2,3)12-51-57(48,49)54-56(46,47)50-11-16-20(53-55(43,44)45)19(37)25(52-16)35-14-34-18-22(29)32-13-33-23(18)35/h13-16,19-21,25,37-38H,4-12H2,1-3H3,(H,30,36)(H,31,39)(H,40,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t15?,16-,19-,20-,21+,25-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-25686 InChIKey OSSGQGDHVMDIST-XGGCCDIMSA-H Marvin 26.1 7 2026-09-18 +CPD-25687 SMILE CCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-25687 InChI InChI=1S/C30H50N7O19P3S/c1-4-5-6-7-8-17(28(42)43)29(44)60-12-11-32-19(38)9-10-33-26(41)23(40)30(2,3)14-53-59(50,51)56-58(48,49)52-13-18-22(55-57(45,46)47)21(39)27(54-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,42,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/t17?,18-,21-,22-,23+,27-/m1/s1 C30H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-25687 InChIKey IYBMWUXSPSFNQT-PMDCUQHOSA-H Marvin 26.1 7 2026-09-18 +CPD-25688 SMILE CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-25688 InChI InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-25688 InChIKey MGWAVDBGNNKXQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25689 SMILE CC(C)COC(=O)c1ccccc1C([O-])=O C12H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25689 InChI InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/p-1 C12H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25689 InChIKey RZJSUWQGFCHNFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25690 SMILE Nc1ccc2Nc3ccccc3C(=O)c2c1 C13H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25690 InChI InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16) C13H10N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25690 InChIKey PIGCSKVALLVWKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25691 SMILE O=C1c2ccccc2Nc2ccccc12 C13H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-25691 InChI InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C13H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-25691 InChIKey FZEYVTFCMJSGMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25692 SMILE COC([O-])=N C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25692 InChI InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25692 InChIKey GTCAXTIRRLKXRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25694 SMILE CSc1nc2ccccc2s1 C8H7NS2 0 Marvin 26.1 7 2026-09-18 +CPD-25694 InChI InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C8H7NS2 0 Marvin 26.1 7 2026-09-18 +CPD-25694 InChIKey UTBVIMLZIRIFFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25695 SMILE C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C([O-])=O C30H47O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25695 InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/p-1/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 C30H47O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25695 InChIKey JXSVIVRDWWRQRT-UYDOISQJSA-M Marvin 26.1 7 2026-09-18 +CPD-25697 SMILE CCCCOC(=O)c1ccccc1C(=O)OCCCC C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-25697 InChI InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-25697 InChIKey DOIRQSBPFJWKBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25699 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C([O-])C(O)CCO C10H18NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-25699 InChI InChI=1S/C10H19NO7/c1-4-6(7(14)8(15)10(17)18-4)11-9(16)5(13)2-3-12/h4-8,10,12-15,17H,2-3H2,1H3,(H,11,16)/p-1/t4-,5?,6-,7+,8+,10+/m1/s1 C10H18NO7 -1 Marvin 26.1 7 2026-09-18 +CPD-25699 InChIKey VURGNIBIPWBMOT-OLXCVQKGSA-M Marvin 26.1 7 2026-09-18 +CPD-257 SMILE [O-]C(=O)c1ccc(cc1)S([O-])(=O)=O C7H4O5S -2 Marvin 26.1 7 2026-09-18 +CPD-257 InChI InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 C7H4O5S -2 Marvin 26.1 7 2026-09-18 +CPD-257 InChIKey HWAQOZGATRIYQG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25700 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C64H117N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD-25700 InChI InChI=1S/C64H121N2O20P/c1-5-9-13-17-21-23-27-31-33-37-47(68)41-53(72)65-57-61(84-55(74)43-49(70)39-35-29-25-19-15-11-7-3)59(76)51(45-67)82-63(57)81-46-52-60(77)62(85-56(75)44-50(71)40-36-30-26-20-16-12-8-4)58(64(83-52)86-87(78,79)80)66-54(73)42-48(69)38-34-32-28-24-22-18-14-10-6-2/h47-52,57-64,67-71,76-77H,5-46H2,1-4H3,(H,65,72)(H,66,73)(H2,78,79,80)/p-4/t47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 C64H117N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD-25700 InChIKey XBNPBAINBBCIST-DHTDKCAWSA-J Marvin 26.1 7 2026-09-18 +CPD-25702 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C32H59NO12P -3 Marvin 26.1 7 2026-09-18 +CPD-25702 InChI InChI=1S/C32H62NO12P/c1-3-5-7-9-11-12-14-16-17-19-24(35)21-27(37)33-29-31(30(39)26(23-34)43-32(29)45-46(40,41)42)44-28(38)22-25(36)20-18-15-13-10-8-6-4-2/h24-26,29-32,34-36,39H,3-23H2,1-2H3,(H,33,37)(H2,40,41,42)/p-3/t24-,25-,26-,29-,30-,31-,32-/m1/s1 C32H59NO12P -3 Marvin 26.1 7 2026-09-18 +CPD-25702 InChIKey QKKOEANRQFANJL-QVIWIENPSA-K Marvin 26.1 7 2026-09-18 +CPD-25703 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C41H69N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-25703 InChI InChI=1S/C41H73N3O20P2/c1-3-5-7-9-11-12-14-16-17-19-27(46)23-32(49)42-34-38(62-33(50)24-28(47)20-18-15-13-10-8-6-4-2)36(52)29(25-45)61-40(34)63-66(57,58)64-65(55,56)59-26-30-35(51)37(53)39(60-30)44-22-21-31(48)43-41(44)54/h21-22,27-30,34-40,45-47,51-53H,3-20,23-26H2,1-2H3,(H,42,49)(H,55,56)(H,57,58)(H,43,48,54)/p-4/t27-,28-,29-,30-,34-,35-,36-,37-,38-,39-,40-/m1/s1 C41H69N3O20P2 -4 Marvin 26.1 7 2026-09-18 +CPD-25703 InChIKey KHTVAWANHBKHIY-FIALKAOLSA-J Marvin 26.1 7 2026-09-18 +CPD-25704 SMILE CCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C27H45N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-25704 InChI InChI=1S/C27H47N3O18P2/c1-2-3-4-5-6-7-8-9-15(32)12-19(34)46-24-20(28)26(45-16(13-31)22(24)36)47-50(41,42)48-49(39,40)43-14-17-21(35)23(37)25(44-17)30-11-10-18(33)29-27(30)38/h10-11,15-17,20-26,31-32,35-37H,2-9,12-14,28H2,1H3,(H,39,40)(H,41,42)(H,29,33,38)/p-2/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 C27H45N3O18P2 -2 Marvin 26.1 7 2026-09-18 +CPD-25704 InChIKey OLDAHSDMOKQUMM-MCDYFTFASA-L Marvin 26.1 7 2026-09-18 +CPD-25705 SMILE CCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C29H45N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-25705 InChI InChI=1S/C29H49N3O19P2/c1-3-4-5-6-7-8-9-10-17(35)13-21(37)49-26-22(30-16(2)34)28(48-18(14-33)24(26)39)50-53(44,45)51-52(42,43)46-15-19-23(38)25(40)27(47-19)32-12-11-20(36)31-29(32)41/h11-12,17-19,22-28,33,35,38-40H,3-10,13-15H2,1-2H3,(H,30,34)(H,42,43)(H,44,45)(H,31,36,41)/p-4/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H45N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD-25705 InChIKey NPIASXJXGAZYKU-SSVOXRMNSA-J Marvin 26.1 7 2026-09-18 +CPD-25706 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C72H127N2O30P2 -7 Marvin 26.1 7 2026-09-18 +CPD-25706 InChI InChI=1S/C72H134N2O30P2/c1-5-9-13-17-21-23-27-31-33-37-49(76)41-57(82)73-61-67(100-59(84)43-51(78)39-35-29-25-19-15-11-7-3)64(87)55(98-70(61)104-106(93,94)95)47-96-69-62(74-58(83)42-50(77)38-34-32-28-24-22-18-14-10-6-2)68(101-60(85)44-52(79)40-36-30-26-20-16-12-8-4)66(103-105(90,91)92)56(99-69)48-97-72(71(88)89)45-53(80)63(86)65(102-72)54(81)46-75/h49-56,61-70,75-81,86-87H,5-48H2,1-4H3,(H,73,82)(H,74,83)(H,88,89)(H2,90,91,92)(H2,93,94,95)/p-7/t49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m1/s1 C72H127N2O30P2 -7 Marvin 26.1 7 2026-09-18 +CPD-25706 InChIKey WHOLWJWQRQFXBW-POCMSIGLSA-G Marvin 26.1 7 2026-09-18 +CPD-25707 SMILE O[C@H](CC=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25707 InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25707 InChIKey XJFSDAQUZXSRMY-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-25708 SMILE OCC[C@@H](O)C([O-])=O C4H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25708 InChI InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1 C4H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25708 InChIKey UFYGCFHQAXXBCF-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-25709 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCO C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-25709 InChI InChI=1S/C25H42N7O19P3S/c1-25(2,19(37)22(38)28-5-3-15(35)27-6-8-55-24(39)13(34)4-7-33)10-48-54(45,46)51-53(43,44)47-9-14-18(50-52(40,41)42)17(36)23(49-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33-34,36-37H,3-10H2,1-2H3,(H,27,35)(H,28,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD-25709 InChIKey FGOMUCHJEQZFTR-XGVFZYDCSA-I Marvin 26.1 7 2026-09-18 +CPD-25710 SMILE CN1C[C@@H]([C@@H](C([O-])=[NH+]c2ccccc2F)C1=O)c1cccc(c1)C(F)(F)F C19H16F4N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25710 InChI InChI=1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1 C19H16F4N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25710 InChIKey QQDYOLJZDUADHV-CJNGLKHVSA-N Marvin 26.1 7 2026-09-18 +CPD-25712 SMILE C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C40H64O12 0 Marvin 26.1 7 2026-09-18 +CPD-25712 InChI InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C40H64O12 0 Marvin 26.1 7 2026-09-18 +CPD-25712 InChIKey RMIXHJPMNBXMBU-QIIXEHPYSA-N Marvin 26.1 7 2026-09-18 +CPD-25713 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C41H66O12 0 Marvin 26.1 7 2026-09-18 +CPD-25713 InChI InChI=1S/C41H66O12/c1-9-29-21-33-13-17-36(52-33)27(7)40(44)48-23(3)19-31-11-15-34(50-31)25(5)38(42)46-22(2)18-30-10-14-35(49-30)26(6)39(43)47-24(4)20-32-12-16-37(51-32)28(8)41(45)53-29/h22-37H,9-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1 C41H66O12 0 Marvin 26.1 7 2026-09-18 +CPD-25713 InChIKey YPUPRVWRYDPGCW-IDBRQATOSA-N Marvin 26.1 7 2026-09-18 +CPD-25714 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C42H68O12 0 Marvin 26.1 7 2026-09-18 +CPD-25714 InChI InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m0/s1 C42H68O12 0 Marvin 26.1 7 2026-09-18 +CPD-25714 InChIKey ZBDGIMZKOJALMU-HXUSMMTHSA-N Marvin 26.1 7 2026-09-18 +CPD-25715 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C43H70O12 0 Marvin 26.1 7 2026-09-18 +CPD-25715 InChI InChI=1S/C43H70O12/c1-9-29-21-33-13-17-36(50-33)25(5)40(44)48-24(4)20-32-12-16-37(49-32)26(6)41(45)53-30(10-2)22-34-14-18-39(51-34)28(8)43(47)55-31(11-3)23-35-15-19-38(52-35)27(7)42(46)54-29/h24-39H,9-23H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-/m0/s1 C43H70O12 0 Marvin 26.1 7 2026-09-18 +CPD-25715 InChIKey DFQMKYUSAALDDY-MQEBUAKTSA-N Marvin 26.1 7 2026-09-18 +CPD-25716 SMILE CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C44H72O12 0 Marvin 26.1 7 2026-09-18 +CPD-25716 InChI InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40- C44H72O12 0 Marvin 26.1 7 2026-09-18 +CPD-25716 InChIKey NKNPHSJWQZXWIX-DCVDGXQQSA-N Marvin 26.1 7 2026-09-18 +CPD-25718 SMILE CC\C=C1/C[NH2+][C@@H](C1)C([O-])=O C8H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25718 InChI InChI=1S/C8H13NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h3,7,9H,2,4-5H2,1H3,(H,10,11)/b6-3-/t7-/m0/s1 C8H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25718 InChIKey GJKQIVNHGYNBIL-NFNQMPKISA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h7-8,10-11,13-14,16-17,21,23,26H,3-6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-,23+/m1/s1 C24H37NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25760 InChIKey GTCXYWWBJBSQCG-ULYQKICBSA-L Marvin 26.1 7 2026-09-18 +CPD-25761 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](C)C([O-])=O C21H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25761 InChI InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h10-11,19H,3-9,12-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/b11-10-/t19-/m0/s1 C21H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25761 InChIKey CHQZBIVWDKADIA-GDWUOILNSA-M Marvin 26.1 7 2026-09-18 +CPD-25762 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](C(C)C)C([O-])=O C23H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25762 InChI InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27)/p-1/b12-11-/t22-/m0/s1 C23H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25762 InChIKey LRQPUGFHAACUMH-GJCOWUBNSA-M Marvin 26.1 7 2026-09-18 +CPD-25763 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C24H46N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-25763 InChI InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27)/b10-9-/t21-/m0/s1 C24H46N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-25763 InChIKey YZYYKAWTXPUEGT-YUQDSPFASA-N Marvin 26.1 7 2026-09-18 +CPD-25764 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C22H44N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-25764 InChI InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 C22H44N4O3 0 Marvin 26.1 7 2026-09-18 +CPD-25764 InChIKey DENIQPHQUIGDJZ-IBGZPJMESA-N Marvin 26.1 7 2026-09-18 +CPD-25765 SMILE CCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C18H33NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-25765 InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/p-2 C18H33NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-25765 InChIKey KVTFEOAKFFQCCX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25766 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C22H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25766 InChI InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26)/p-1/t20-/m0/s1 C22H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25766 InChIKey UEWVQOCQZFYTBW-FQEVSTJZSA-M Marvin 26.1 7 2026-09-18 +CPD-25767 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](C(C)C)C([O-])=O C21H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25767 InChI InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)/p-1/t20-/m0/s1 C21H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25767 InChIKey OGLNTVZUARMGNY-FQEVSTJZSA-M Marvin 26.1 7 2026-09-18 +CPD-25768 SMILE [O-]C(=O)C1=C[NH+]=C([O-])[N-]C1=[NH2+] C5H4N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25768 InChI InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H4,6,7,8,9,10,11)/p-1 C5H4N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25768 InChIKey RKWDQQPSTWOIRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25769 SMILE [O-]C1=[NH+]C=C(C=O)C(=N)[N-]1 C5H4N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25769 InChI InChI=1S/C5H5N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1-2H,(H3,6,7,8,9,10)/p-1 C5H4N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25769 InChIKey MPSNHLSHQWSJPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25771 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C26H43N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25771 InChI InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 C26H43N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25771 InChIKey HDOXJFBYXTYRDH-PYLLGFJESA-M Marvin 26.1 7 2026-09-18 +CPD-25772 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C24H35N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25772 InChI InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-21(24(29)30)20-22(25)27/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3,(H2,25,27)(H,26,28)(H,29,30)/p-3/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C24H35N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25772 InChIKey DXPVRFUPSBCYHB-UPQKDGGNSA-K Marvin 26.1 7 2026-09-18 +CPD-25773 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C24H34NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25773 InChI InChI=1S/C24H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)/p-3/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C24H34NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25773 InChIKey VAYGDIFQLRQKDG-UPQKDGGNSA-K Marvin 26.1 7 2026-09-18 +CPD-25774 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C25H37N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25774 InChI InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/p-3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1 C25H37N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25774 InChIKey XNAYJICFDMIWEO-HUDVFFLJSA-K Marvin 26.1 7 2026-09-18 +CPD-25775 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C25H36NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25775 InChI InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/p-3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1 C25H36NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25775 InChIKey IQKGZNHDNWUCTC-HUDVFFLJSA-K Marvin 26.1 7 2026-09-18 +CPD-25777 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C26H38N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25777 InChI InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h6-7,9-10,12-13,15-16,21-22,24H,2-5,8,11,14,17-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 C26H38N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25777 InChIKey ABUCWBYLNFOFEI-UGLSNKNVSA-M Marvin 26.1 7 2026-09-18 +CPD-25778 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C26H43N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25778 InChI InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23,27H2,1H3,(H,28,29)(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 C26H43N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25778 InChIKey FZWVZFRYSZWJHL-UGLSNKNVSA-M Marvin 26.1 7 2026-09-18 +CPD-25779 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCSC)C([O-])=O C25H39NO3S -2 Marvin 26.1 7 2026-09-18 +CPD-25779 InChI InChI=1S/C25H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h7-8,10-11,13-14,16-17,23H,3-6,9,12,15,18-22H2,1-2H3,(H,26,27)(H,28,29)/p-2/b8-7-,11-10-,14-13-,17-16-/t23-/m0/s1 C25H39NO3S -2 Marvin 26.1 7 2026-09-18 +CPD-25779 InChIKey WZCXUDQEQOUFRB-CDBDZTKNSA-L Marvin 26.1 7 2026-09-18 +CPD-25780 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C29H39NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-25780 InChI InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-25780 InChIKey YHLNAFGXMQKMQX-CYPURTGSSA-L Marvin 26.1 7 2026-09-18 +CPD-25781 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CO)C([O-])=O C23H35NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25781 InChI InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C23H35NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25781 InChIKey FQUVPTVNRMUOPO-UPQKDGGNSA-L Marvin 26.1 7 2026-09-18 +CPD-25782 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C29H39NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25782 InChI InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,12-13,15-16,20-23,27,31H,2-5,8,11,14,17-19,24H2,1H3,(H,30,32)(H,33,34)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25782 InChIKey QUMCPEFSPGOHMM-CYPURTGSSA-L Marvin 26.1 7 2026-09-18 +CPD-25783 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C31H40N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-25783 InChI InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h6-7,9-10,12-13,15-16,19-22,25,29,32H,2-5,8,11,14,17-18,23-24H2,1H3,(H,33,34)(H,35,36)/p-2/b7-6-,10-9-,13-12-,16-15-/t29-/m0/s1 C31H40N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-25783 InChIKey NHJHKGJPVQFCSJ-ZUXYRNLBSA-L Marvin 26.1 7 2026-09-18 +CPD-25784 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C24H47NO4S -2 Marvin 26.1 7 2026-09-18 +CPD-25784 InChI InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)/p-2 C24H47NO4S -2 Marvin 26.1 7 2026-09-18 +CPD-25784 InChIKey SAIMYQVCHHQQMU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25785 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25785 InChI InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25785 InChIKey MZSJQKKCFOSWBW-VJIACCKLSA-K Marvin 26.1 7 2026-09-18 +CPD-25786 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C22H36NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25786 InChI InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H36NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25786 InChIKey XFBKKGFUMFHHHK-VJIACCKLSA-K Marvin 26.1 7 2026-09-18 +CPD-25787 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25787 InChI InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25787 InChIKey ZHVSXWCIYWYBQP-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 +CPD-25788 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C23H38NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25788 InChI InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H38NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25788 InChIKey UUFVSGRELDGPGL-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 +CPD-25789 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C24H40N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25789 InChI InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h9-10,19-20,22H,2-8,11-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/p-1/b10-9-/t22-/m0/s1 C24H40N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25789 InChIKey QJFAABXOMYWNGP-DYYZXQNHSA-M Marvin 26.1 7 2026-09-18 +CPD-25790 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C24H45N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25790 InChI InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/p-1/b10-9-/t22-/m0/s1 C24H45N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25790 InChIKey JJUHWJQHBPFMJW-DYYZXQNHSA-M Marvin 26.1 7 2026-09-18 +CPD-25791 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CCSC)C([O-])=O C23H42NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-25791 InChI InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/p-1/b11-10-/t21-/m0/s1 C23H42NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-25791 InChIKey ATFITIQQSWCPIQ-XPTLAUCJSA-M Marvin 26.1 7 2026-09-18 +CPD-25792 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C27H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25792 InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1 C27H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25792 InChIKey UWKNPULCJWBBDD-JRUKXMRZSA-M Marvin 26.1 7 2026-09-18 +CPD-25793 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C27H41NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25793 InChI InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/p-2/b10-9-/t25-/m0/s1 C27H41NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25793 InChIKey UOIBFJBJAWHQNM-JRUKXMRZSA-L Marvin 26.1 7 2026-09-18 +CPD-25794 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C22H39NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25794 InChI InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/p-2/b11-10-/t19-,21+/m1/s1 C22H39NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25794 InChIKey NEMXEZCVUJCXDQ-PCXBEVNGSA-L Marvin 26.1 7 2026-09-18 +CPD-25795 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CO)C([O-])=O C21H37NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25795 InChI InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-2/b10-9-/t19-/m0/s1 C21H37NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25795 InChIKey MBDKGXAMSZIDKF-VJIACCKLSA-L Marvin 26.1 7 2026-09-18 +CPD-25796 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C29H43N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25796 InChI InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/p-1/b10-9-/t27-/m0/s1 C29H43N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25796 InChIKey XAKJNQLDKZLAKM-ZDQMOETHSA-M Marvin 26.1 7 2026-09-18 +CPD-25797 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCS([O-])(=O)=O C20H37NO4S -2 Marvin 26.1 7 2026-09-18 +CPD-25797 InChI InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/p-2/b10-9- C20H37NO4S -2 Marvin 26.1 7 2026-09-18 +CPD-25797 InChIKey KOGRJTUIKPMZEJ-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 +CPD-25798 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C26H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25798 InChI InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/p-1/b10-9- C26H42NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25798 InChIKey QQBPLXNESPTPNU-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 +CPD-25799 SMILE CCCCCCCCCCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25799 InChI InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)/p-1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25799 InChIKey TWJJFOWLTIEYFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-258 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-258 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-258 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25800 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C20H37NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25800 InChI InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/p-2/t17-,19+/m1/s1 C20H37NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25800 InChIKey JOIXCEREMHWULC-MJGOQNOKSA-L Marvin 26.1 7 2026-09-18 +CPD-25801 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](C)C([O-])=O C19H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25801 InChI InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1 C19H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25801 InChIKey NRBFOSKZAWRBJI-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +CPD-25802 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C20H35N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25802 InChI InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/p-3/t17-/m0/s1 C20H35N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25802 InChIKey FTMCGBHTBKAWHW-KRWDZBQOSA-K Marvin 26.1 7 2026-09-18 +CPD-25803 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C20H34NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25803 InChI InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t17-/m0/s1 C20H34NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-25803 InChIKey ZYJZBFYRVKLOAA-KRWDZBQOSA-K Marvin 26.1 7 2026-09-18 +CPD-25804 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C21H37N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25804 InChI InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/p-3/t18-/m0/s1 C21H37N2O4 -3 Marvin 26.1 7 2026-09-18 +CPD-25804 InChIKey KCXYSRAVPMMHKU-SFHVURJKSA-K Marvin 26.1 7 2026-09-18 +CPD-25805 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C21H36NO5 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)/p-1/t19-/m0/s1 C21H38NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25810 InChIKey XOAIXMQPJQVGRV-IBGZPJMESA-M Marvin 26.1 7 2026-09-18 +CPD-25811 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C27H41N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25811 InChI InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)/p-1/t25-/m0/s1 C27H41N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25811 InChIKey YFPVRCYDDXYINM-VWLOTQADSA-M Marvin 26.1 7 2026-09-18 +CPD-25812 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C25H39NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-25812 InChI InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/p-2/t23-/m0/s1 C25H39NO4 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) C26H42N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25816 InChIKey AKQOZSXOPVLUHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25817 SMILE NC1=C2N=C(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C=NC2=NC(=[NH2+])N1 C23H22N7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25817 InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/p-1/t14?,16-/m0/s1 C23H22N7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25817 InChIKey OGSBUKJUDHAQEA-WMCAAGNKSA-M Marvin 26.1 7 2026-09-18 +CPD-25818 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25818 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25818 InChIKey CBOMORHDRONZRN-QLOYDKTKSA-M Marvin 26.1 7 2026-09-18 +CPD-25819 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=NCCO C22H36NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-25819 InChI InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1 C22H36NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-25819 InChIKey GKKWUSPPIQURFM-IGDGGSTLSA-M Marvin 26.1 7 2026-09-18 +CPD-25820 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O7 0 Marvin 26.1 7 2026-09-18 +CPD-25820 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,22+/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 +CPD-25820 InChIKey HJWDPZIOTMUWRW-CXZSOYKBSA-N Marvin 26.1 7 2026-09-18 +CPD-25821 SMILE CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC C28H56NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-25821 InChI InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-25821 InChIKey MLKLDGSYMHFAOC-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 +CPD-25822 SMILE Nc1cccc2ccccc12 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-25822 InChI InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-25822 InChIKey RUFPHBVGCFYCNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25825 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C(=O)C3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25825 InChI InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25825 InChIKey FRIRHJVKXFYECW-ZTERCDMUSA-M Marvin 26.1 7 2026-09-18 +CPD-25826 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25826 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25826 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-M Marvin 26.1 7 2026-09-18 +CPD-25827 SMILE CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C23H32O4 0 Marvin 26.1 7 2026-09-18 +CPD-25827 InChI InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 C23H32O4 0 Marvin 26.1 7 2026-09-18 +CPD-25827 InChIKey VPGRYOFKCNULNK-ACXQXYJUSA-N Marvin 26.1 7 2026-09-18 +CPD-25828 SMILE CCOC(=O)Cc1c[nH]c2ccccc12 C12H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25828 InChI InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 C12H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25828 InChIKey HUDBDWIQSIGUDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25829 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-25829 InChI InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-25829 InChIKey SPOIYSFQOFYOFZ-BRDORRHWSA-L Marvin 26.1 7 2026-09-18 +CPD-25830 SMILE OC1COC(O)CO1 C4H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-25830 InChI InChI=1S/C4H8O4/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 C4H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-25830 InChIKey ATFVTAOSZBVGHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25833 SMILE [O-]C=NCC([O-])=O C3H3NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-25833 InChI InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/p-2 C3H3NO3 -2 Marvin 26.1 7 2026-09-18 +CPD-25833 InChIKey UGJBHEZMOKVTIM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25835 SMILE [NH3+]CC[Se][Se]CC[NH3+] C4H14N2Se2 2 Marvin 26.1 7 2026-09-18 +CPD-25835 InChI InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 C4H14N2Se2 2 Marvin 26.1 7 2026-09-18 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InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 +CPD-25837 InChIKey HMXPOCDLAFAFNT-BHYUGXBJSA-L Marvin 26.1 7 2026-09-18 +CPD-25841 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25841 InChI InChI=1S/C20H25N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H7-,21,22,23,24,27,28,34,35,36,37,38,39)/q-1/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-25841 InChIKey JTVSODQRXUUPSP-INFSMZHSSA-L Marvin 26.1 7 2026-09-18 +CPD-25844 SMILE CC(O)C(C)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25844 InChI InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25844 InChIKey VEXDRERIMPLZLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25849 SMILE CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-25849 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-25849 InChIKey YNOXCRMFGMSKIJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-25851 SMILE CC(CCC([O-])=O)C([O-])=O C6H8O4 -2 Marvin 26.1 7 2026-09-18 +CPD-25851 InChI InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O4 -2 Marvin 26.1 7 2026-09-18 +CPD-25851 InChIKey AQYCMVICBNBXNA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-25853 SMILE [O-]C(=O)c1ccoc1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25853 InChI InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25853 InChIKey IHCCAYCGZOLTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25855 SMILE CCOC(=O)CC([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25855 InChI InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25855 InChIKey HGINADPHJQTSKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25857 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-25857 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-25857 InChIKey GHCZAUBVMUEKKP-XROMFQGDSA-L Marvin 26.1 7 2026-09-18 +CPD-25858 SMILE [NH3+]C(CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD-25858 InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) C4H9NO2S 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 +CPD-25867 InChIKey CPAGZVLINCPJEH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-25868 SMILE [NH3+][C@@H](Cc1ccc([O-])c(c1)[N+]([O-])=O)C([O-])=O C9H9N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25868 InChI InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/p-1/t6-/m0/s1 C9H9N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25868 InChIKey FBTSQILOGYXGMD-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD-25869 SMILE Cc1cccc(CC([O-])=O)c1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25869 InChI InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-25869 InChIKey GJMPSRSMBJLKKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25870 SMILE C\C=N\O C2H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-25870 InChI InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ C2H5NO 0 Marvin 26.1 7 2026-09-18 +CPD-25870 InChIKey FZENGILVLUJGJX-NSCUHMNNSA-N Marvin 26.1 7 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-25875 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-25875 InChIKey XUGISPSHIFXEHZ-VEVYEIKRSA-N Marvin 26.1 7 2026-09-18 +CPD-25876 SMILE OCC[NH2+]CCO C4H12NO2 1 Marvin 26.1 7 2026-09-18 +CPD-25876 InChI InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1 C4H12NO2 1 Marvin 26.1 7 2026-09-18 +CPD-25876 InChIKey ZBCBWPMODOFKDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25877 SMILE C[C@]1(O)CCOC(=O)C1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-25877 InChI InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 +CPD-25877 InChIKey JYVXNLLUYHCIIH-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-25878 SMILE CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25878 InChI InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25878 InChIKey VSNFQQXVMPSASB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-25879 SMILE CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25879 InChI InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25879 InChIKey IGQBPDJNUXPEMT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-25880 SMILE Cc1cnc(C)cn1 C6H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-25880 InChI InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 C6H8N2 0 Marvin 26.1 7 2026-09-18 +CPD-25880 InChIKey LCZUOKDVTBMCMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25881 SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-18 +CPD-25881 InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/p-3/t6-,7-,12-/m1/s1 C12H17N4O9S -3 Marvin 26.1 7 2026-09-18 +CPD-25885 InChIKey MOBOUQJWGBVNCR-NQYJQULFSA-K Marvin 26.1 7 2026-09-18 +CPD-25886 SMILE C[C@@H](N=C([O-])CC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@@]1(O)CN(C1=O)S([O-])(=O)=O C11H15N4O9S -3 Marvin 26.1 7 2026-09-18 +CPD-25886 InChI InChI=1S/C11H18N4O9S/c1-5(13-7(16)3-2-6(12)9(18)19)8(17)14-11(21)4-15(10(11)20)25(22,23)24/h5-6,21H,2-4,12H2,1H3,(H,13,16)(H,14,17)(H,18,19)(H,22,23,24)/p-3/t5-,6-,11-/m1/s1 C11H15N4O9S -3 Marvin 26.1 7 2026-09-18 +CPD-25886 InChIKey PTGVQCYXASEEBD-WHHMAUIRSA-K Marvin 26.1 7 2026-09-18 +CPD-25887 SMILE C[C@@H](N=C([O-])CC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H]1CN(C1=O)S([O-])(=O)=O C11H15N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD-25887 InChI InChI=1S/C11H18N4O8S/c1-5(13-8(16)3-2-6(12)11(19)20)9(17)14-7-4-15(10(7)18)24(21,22)23/h5-7H,2-4,12H2,1H3,(H,13,16)(H,14,17)(H,19,20)(H,21,22,23)/p-3/t5-,6-,7+/m1/s1 C11H15N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD-25887 InChIKey IXUFVXPIAKNPRR-QYNIQEEDSA-K Marvin 26.1 7 2026-09-18 +CPD-25889 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 +CPD-25889 InChI InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(26)31-32(27,28)29-3-7-10(24)11(25)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H,27,28)(H2,17,18,19)/p-1/t6-,7-,10-,11-,14-/m1/s1 C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 +CPD-25889 InChIKey KQRQKNUGLKGTSJ-CHGCBGDYSA-M Marvin 26.1 7 2026-09-18 +CPD-25890 SMILE N[C@@H](C[NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H21N7O8P 1 Marvin 26.1 7 2026-09-18 +CPD-25890 InChI InChI=1S/C13H20N7O8P/c14-1-5(15)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,21-22H,1-2,14-15H2,(H,24,25)(H2,16,17,18)/p+1/t5-,6+,8+,9+,12+/m0/s1 C13H21N7O8P 1 Marvin 26.1 7 2026-09-18 +CPD-25890 InChIKey RFSHDQKENCJCFS-MACXSXHHSA-O Marvin 26.1 7 2026-09-18 +CPD-25891 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])[C@H](CO)[NH+]=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)N=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-18 +CPD-25891 InChI InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q;+3/p-5/t19-,20-,21-,22-;/m0./s1 C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-18 +CPD-25891 InChIKey CDMOUODSXHSRTR-JZVQUOAUSA-I Marvin 26.1 7 2026-09-18 +CPD-25892 SMILE CO[C@@]1(CN(C1=O)S([O-])(=O)=O)N=C([O-])[C@H](C)N=C([O-])CC[C@@H]([NH3+])C([O-])=O C12H17N4O9S -3 Marvin 26.1 7 2026-09-18 +CPD-25892 InChI InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/p-3/t6-,7+,12+/m0/s1 C12H17N4O9S -3 Marvin 26.1 7 2026-09-18 +CPD-25892 InChIKey MOBOUQJWGBVNCR-QRPMWFLTSA-K Marvin 26.1 7 2026-09-18 +CPD-25893 SMILE CO[C@H]1C(O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(OC)c1)C([O-])=O C18H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25893 InChI InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(22)23)8-12(20)16(14)26-2/h3-7,12,14,16,19-20,24H,8-9H2,1-2H3,(H,22,23)/p-1/b6-4+/t12?,14-,16+,18-/m1/s1 C18H21O9 -1 Marvin 26.1 7 2026-09-18 +CPD-25893 InChIKey TVNORKKDOYEKFV-NULUHUEXSA-M Marvin 26.1 7 2026-09-18 +CPD-25898 SMILE NC1=CC(=O)C=C([O-])C1=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25898 InChI InChI=1S/C6H5NO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9H,7H2/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25898 InChIKey DMLGZFNQEJYMOM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25899 SMILE Nc1c(O)cccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O9P 0 Marvin 26.1 7 2026-09-18 +CPD-25899 InChI InChI=1S/C17H19N6O9P/c18-10-7(2-1-3-8(10)24)17(27)32-33(28,29)30-4-9-12(25)13(26)16(31-9)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,9,12-13,16,24-26H,4,18H2,(H,28,29)(H2,19,20,21)/t9-,12-,13-,16-/m1/s1 C17H19N6O9P 0 Marvin 26.1 7 2026-09-18 +CPD-25899 InChIKey OXKYRLPWERFKRY-RVXWVPLUSA-N Marvin 26.1 7 2026-09-18 +CPD-259 SMILE Nc1ccc(O)cc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-259 InChI InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-259 InChIKey PLIKAWJENQZMHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25900 SMILE Nc1cc(O)cc(O)c1O C6H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25900 InChI InChI=1S/C6H7NO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H,7H2 C6H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25900 InChIKey NJEFJNNVVQVGMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25901 SMILE Nc1cc(O)cc(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25901 InChI InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25901 InChIKey PDCMTKJRBAZZHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25904 SMILE OC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25904 InChI InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25904 InChIKey WNBVGSNESTZACV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +CPD-25905 SMILE [NH3+]C[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H25N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-25905 InChI InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1 C20H25N3O6 0 Marvin 26.1 7 2026-09-18 +CPD-25905 InChIKey QTARRKFUMCSVOF-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +CPD-25906 SMILE OC1C=CC=C(C1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25906 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25906 InChIKey INCSWYKICIYAHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25907 SMILE Oc1ccc2c(c1)oc1ccccc21 C12H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-25907 InChI InChI=1S/C12H8O2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H C12H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-25907 InChIKey GOQIZPVZGYUGIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25908 SMILE Oc1ccc(c(O)c1)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-25908 InChI InChI=1S/C12H10O4/c13-7-4-5-8(11(15)6-7)9-2-1-3-10(14)12(9)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-25908 InChIKey ICMQNPUWZFJIFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25909 SMILE O\C(=C/C=C/C(=O)c1ccc(O)cc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-25909 InChI InChI=1S/C12H10O6/c13-7-4-5-8(11(16)6-7)9(14)2-1-3-10(15)12(17)18/h1-6,13,15-16H,(H,17,18)/p-1/b2-1+,10-3- C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-25909 InChIKey WSENCOAHZQRCSS-BNHHILBFSA-M Marvin 26.1 7 2026-09-18 +CPD-25910 SMILE c1ccsc1 C4H4S 0 Marvin 26.1 7 2026-09-18 +CPD-25910 InChI InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H C4H4S 0 Marvin 26.1 7 2026-09-18 +CPD-25910 InChIKey YTPLMLYBLZKORZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25911 SMILE COC(=O)c1c(N=C([O-])c2c(F)c(F)c(F)c(F)c2F)sc2CCCCCc12 C18H13F5NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-25911 InChI InChI=1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)/p-1 C18H13F5NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-25911 InChIKey AVRWEULSKHQETA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25912 SMILE CCOC(=O)c1c(C)c(sc1N=C([O-])c1c(F)c(F)c(F)c(F)c1F)C(N)=O C16H10F5N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25912 InChI InChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25)/p-1 C16H10F5N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD-25912 InChIKey ANCBHJKEYPZCTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25913 SMILE CCc1c(C)sc(N=C([O-])c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC(C)C C18H15F5NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-25913 InChI InChI=1S/C18H16F5NO3S/c1-5-8-7(4)28-17(9(8)18(26)27-6(2)3)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h6H,5H2,1-4H3,(H,24,25)/p-1 C18H15F5NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-25913 InChIKey XNOKLPXZAUHFKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25916 SMILE OC(=NCCCC[C@@H](C=O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C20H21N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25916 InChI InChI=1S/C20H22N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,11-12,24-27H,1-2,5,10H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H21N2O7 -1 Marvin 26.1 7 2026-09-18 +CPD-25916 InChIKey XROVZKDXIQYDRZ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +CPD-25917 SMILE OC[C@H](CCCCN=C([O-])c1cccc(O)c1O)N=C(O)c1cccnc1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25917 InChI InChI=1S/C19H23N3O5/c23-12-14(22-18(26)13-5-4-9-20-11-13)6-1-2-10-21-19(27)15-7-3-8-16(24)17(15)25/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,27)(H,22,26)/p-1/t14-/m0/s1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25917 InChIKey XTWYBRSBORTKPF-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 +CPD-25918 SMILE OC[C@H](CCCCN=C(O)c1cccnc1)N=C([O-])c1cccnc1 C18H21N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25918 InChI InChI=1S/C18H22N4O3/c23-13-16(22-18(25)15-6-4-9-20-12-15)7-1-2-10-21-17(24)14-5-3-8-19-11-14/h3-6,8-9,11-12,16,23H,1-2,7,10,13H2,(H,21,24)(H,22,25)/p-1/t16-/m0/s1 C18H21N4O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25918 InChIKey REYFHXQKMLBRBN-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 +CPD-25919 SMILE OC[C@H](CCCCN=C(O)c1cccnc1)N=C([O-])c1cccc(O)c1O C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25919 InChI InChI=1S/C19H23N3O5/c23-12-14(22-19(27)15-7-3-8-16(24)17(15)25)6-1-2-10-21-18(26)13-5-4-9-20-11-13/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,26)(H,22,27)/p-1/t14-/m0/s1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25919 InChIKey JIOFFOHRDKKVHR-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 +CPD-25920 SMILE OC(=NCCCC[C@H]1COC([O-])=N1)c1cccnc1 C13H16N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25920 InChI InChI=1S/C13H17N3O3/c17-12(10-4-3-6-14-8-10)15-7-2-1-5-11-9-19-13(18)16-11/h3-4,6,8,11H,1-2,5,7,9H2,(H,15,17)(H,16,18)/p-1/t11-/m0/s1 C13H16N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-25920 InChIKey DEJXNEHSTOCMNC-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD-25922 SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25922 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-25922 InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25923 SMILE COc1ccc2C[C@H]3c4cc(OC)c(OC)cc4CC[N+]3(C)Cc2c1OC C22H28NO4 1 Marvin 26.1 7 2026-09-18 +CPD-25923 InChI InChI=1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23?/m0/s1 C22H28NO4 1 Marvin 26.1 7 2026-09-18 +CPD-25923 InChIKey BMQBFTBKHPYZFM-XNUZUHMRSA-N Marvin 26.1 7 2026-09-18 +CPD-25924 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C29H41N12O12S -9 Marvin 26.1 7 2026-09-18 +CPD-25924 InChI InChI=1S/C29H50N12O12S/c1-13(23(47)40-18(28(52)53)10-20(31)45)37-26(50)17(9-19(30)44)38-21(46)11-35-27(51)22(14(2)43)41-25(49)16(5-4-7-34-29(32)33)39-24(48)15(36-12-42)6-8-54-3/h12-18,22,43H,4-11H2,1-3H3,(H2,30,44)(H2,31,45)(H,35,51)(H,36,42)(H,37,50)(H,38,46)(H,39,48)(H,40,47)(H,41,49)(H,52,53)(H4,32,33,34)/p-9/t13-,14+,15-,16-,17-,18-,22-/m0/s1 C29H41N12O12S -9 Marvin 26.1 7 2026-09-18 +CPD-25924 InChIKey QWRZOVPAAPGQRM-JXQJAWPYSA-E Marvin 26.1 7 2026-09-18 +CPD-25925 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H54N17O18PS -8 Marvin 26.1 7 2026-09-18 +CPD-25925 InChI InChI=1S/C39H62N17O18PS/c1-16(32(64)54-21(10-24(41)60)38(69)74-75(70,71)72-12-22-28(62)29(63)37(73-22)56-14-49-27-30(42)47-13-48-31(27)56)51-35(67)20(9-23(40)59)52-25(61)11-46-36(68)26(17(2)58)55-34(66)19(5-4-7-45-39(43)44)53-33(65)18(50-15-57)6-8-76-3/h13-22,26,28-29,37,58,62-63H,4-12H2,1-3H3,(H2,40,59)(H2,41,60)(H,46,68)(H,50,57)(H,51,67)(H,52,61)(H,53,65)(H,54,64)(H,55,66)(H,70,71)(H2,42,47,48)(H4,43,44,45)/p-8/t16-,17+,18-,19-,20-,21-,22+,26-,28+,29+,37+/m0/s1 C39H54N17O18PS -8 Marvin 26.1 7 2026-09-18 +CPD-25925 InChIKey JIIVNUUEPKNHGW-IBVPZORMSA-F Marvin 26.1 7 2026-09-18 +CPD-25926 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=NC1CC([O-])=NC1=O C29H40N12O11S -8 Marvin 26.1 7 2026-09-18 +CPD-25926 InChI InChI=1S/C29H48N12O11S/c1-13(23(47)39-18-10-20(45)40-27(18)51)36-26(50)17(9-19(30)44)37-21(46)11-34-28(52)22(14(2)43)41-25(49)16(5-4-7-33-29(31)32)38-24(48)15(35-12-42)6-8-53-3/h12-18,22,43H,4-11H2,1-3H3,(H2,30,44)(H,34,52)(H,35,42)(H,36,50)(H,37,46)(H,38,48)(H,39,47)(H,41,49)(H4,31,32,33)(H,40,45,51)/p-8/t13-,14+,15-,16-,17-,18?,22-/m0/s1 C29H40N12O11S -8 Marvin 26.1 7 2026-09-18 +CPD-25926 InChIKey FNTAIRHWYIGLST-UCPFXJCYSA-F Marvin 26.1 7 2026-09-18 +CPD-25927 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=NC1CC(=O)N(C1=O)P([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H53N17O17PS -7 Marvin 26.1 7 2026-09-18 +CPD-25927 InChI InChI=1S/C39H60N17O17PS/c1-16(32(64)53-21-10-25(61)56(37(21)69)74(70,71)72-12-22-28(62)29(63)38(73-22)55-14-48-27-30(41)46-13-47-31(27)55)50-35(67)20(9-23(40)59)51-24(60)11-45-36(68)26(17(2)58)54-34(66)19(5-4-7-44-39(42)43)52-33(65)18(49-15-57)6-8-75-3/h13-22,26,28-29,38,58,62-63H,4-12H2,1-3H3,(H2,40,59)(H,45,68)(H,49,57)(H,50,67)(H,51,60)(H,52,65)(H,53,64)(H,54,66)(H,70,71)(H2,41,46,47)(H4,42,43,44)/p-7/t16-,17+,18-,19-,20-,21?,22+,26-,28+,29+,38+/m0/s1 C39H53N17O17PS -7 Marvin 26.1 7 2026-09-18 +CPD-25927 InChIKey ZZHOUBDMESIHBD-VOKCRYGESA-G Marvin 26.1 7 2026-09-18 +CPD-25928 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H53N17O18PS -9 Marvin 26.1 7 2026-09-18 +CPD-25928 InChI InChI=1S/C39H62N17O18PS/c1-16(32(65)53-21(10-25(61)62)36(69)55-75(71,72)73-12-22-28(63)29(64)38(74-22)56-14-48-27-30(41)46-13-47-31(27)56)50-35(68)20(9-23(40)59)51-24(60)11-45-37(70)26(17(2)58)54-34(67)19(5-4-7-44-39(42)43)52-33(66)18(49-15-57)6-8-76-3/h13-22,26,28-29,38,58,63-64H,4-12H2,1-3H3,(H2,40,59)(H,45,70)(H,49,57)(H,50,68)(H,51,60)(H,52,66)(H,53,65)(H,54,67)(H,61,62)(H2,41,46,47)(H4,42,43,44)(H2,55,69,71,72)/p-9/t16-,17+,18-,19-,20-,21-,22+,26-,28+,29+,38+/m0/s1 C39H53N17O18PS -9 Marvin 26.1 7 2026-09-18 +CPD-25928 InChIKey LFNBEKDDLUPSTD-KOKHJQGQSA-E Marvin 26.1 7 2026-09-18 +CPD-25929 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NP(=O)(OCC[C@H]([NH3+])C([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C43H61N18O20PS -8 Marvin 26.1 7 2026-09-18 +CPD-25929 InChI InChI=1S/C43H69N18O20PS/c1-18(55-38(73)23(11-26(45)64)56-27(65)13-50-40(75)29(19(2)63)59-37(72)22(5-4-8-49-43(47)48)57-36(71)21(54-17-62)7-10-83-3)35(70)58-24(12-28(66)67)39(74)60-82(78,79-9-6-20(44)42(76)77)80-14-25-31(68)32(69)41(81-25)61-16-53-30-33(46)51-15-52-34(30)61/h15-25,29,31-32,41,63,68-69H,4-14,44H2,1-3H3,(H2,45,64)(H,50,75)(H,54,62)(H,55,73)(H,56,65)(H,57,71)(H,58,70)(H,59,72)(H,66,67)(H,76,77)(H2,46,51,52)(H4,47,48,49)(H,60,74,78)/p-8/t18-,19+,20-,21-,22-,23-,24-,25+,29-,31+,32+,41+,82?/m0/s1 C43H61N18O20PS -8 Marvin 26.1 7 2026-09-18 +CPD-25929 InChIKey DGNUJEXEBFHTEJ-MFPFWJOFSA-F Marvin 26.1 7 2026-09-18 +CPD-25930 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(OCCC[NH3+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C17H28N8O9P 1 Marvin 26.1 7 2026-09-18 +CPD-25930 InChI InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/p+1/t8-,9+,12+,13+,17+,35?/m0/s1 C17H28N8O9P 1 Marvin 26.1 7 2026-09-18 +CPD-25930 InChIKey CBRVFFLBHDTTIM-AYDCQREWSA-O Marvin 26.1 7 2026-09-18 +CPD-25931 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=O C25H37N10O10S -7 Marvin 26.1 7 2026-09-18 +CPD-25931 InChI InChI=1S/C25H44N10O10S/c1-12(24(44)45)32-22(42)16(9-17(26)38)33-18(39)10-30-23(43)19(13(2)37)35-21(41)15(5-4-7-29-25(27)28)34-20(40)14(31-11-36)6-8-46-3/h11-16,19,37H,4-10H2,1-3H3,(H2,26,38)(H,30,43)(H,31,36)(H,32,42)(H,33,39)(H,34,40)(H,35,41)(H,44,45)(H4,27,28,29)/p-7/t12-,13+,14-,15-,16-,19-/m0/s1 C25H37N10O10S -7 Marvin 26.1 7 2026-09-18 +CPD-25931 InChIKey XEHOZBJNOYIPJU-AOWFHFJHSA-G Marvin 26.1 7 2026-09-18 +CPD-25932 SMILE [O-]C(=O)CCCCCCCC\C=C\C([O-])=O C12H18O4 -2 Marvin 26.1 7 2026-09-18 +CPD-25932 InChI InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7+ C12H18O4 -2 Marvin 26.1 7 2026-09-18 +CPD-25932 InChIKey MAZWDMBCPDUFDJ-VQHVLOKHSA-L Marvin 26.1 7 2026-09-18 +CPD-25934 SMILE OOC(CCCCCCCC([O-])=O)\C=C\C=O C12H19O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25934 InChI InChI=1S/C12H20O5/c13-10-6-8-11(17-16)7-4-2-1-3-5-9-12(14)15/h6,8,10-11,16H,1-5,7,9H2,(H,14,15)/p-1/b8-6+ C12H19O5 -1 Marvin 26.1 7 2026-09-18 +CPD-25934 InChIKey KVBXTYVVYKUGIO-SOFGYWHQSA-M Marvin 26.1 7 2026-09-18 +CPD-25935 SMILE [O-]C(=O)CCCCCCCC1OC1CC=O C12H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25935 InChI InChI=1S/C12H20O4/c13-9-8-11-10(16-11)6-4-2-1-3-5-7-12(14)15/h9-11H,1-8H2,(H,14,15)/p-1 C12H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25935 InChIKey AZDFNKCFWMIGBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25936 SMILE CC([O-])=NCCCOP(=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)N=C([O-])[C@@H]([NH3+])CC([O-])=O C19H28N8O10P -1 Marvin 26.1 7 2026-09-18 +CPD-25936 InChI InChI=1S/C19H29N8O10P/c1-9(28)22-3-2-4-35-38(34,26-18(33)10(20)5-12(29)30)36-6-11-14(31)15(32)19(37-11)27-8-25-13-16(21)23-7-24-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,22,28)(H,29,30)(H2,21,23,24)(H,26,33,34)/p-1/t10-,11+,14+,15+,19+,38?/m0/s1 C19H28N8O10P -1 Marvin 26.1 7 2026-09-18 +CPD-25936 InChIKey SRGGWDBELHSPRT-SKKKTQAZSA-M Marvin 26.1 7 2026-09-18 +CPD-25937 SMILE CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C C41H66O13 0 Marvin 26.1 7 2026-09-18 +CPD-25937 InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1 C41H66O13 0 Marvin 26.1 7 2026-09-18 +CPD-25937 InChIKey RFCWHQNNCOJYTR-IRCAEPKSSA-N Marvin 26.1 7 2026-09-18 +CPD-25938 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O6S -1 Marvin 26.1 7 2026-09-18 +CPD-25938 InChI InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/p-1/t15-,16+,17-,18-,19-,20-,21-/m0/s1 C21H31O6S -1 Marvin 26.1 7 2026-09-18 +CPD-25938 InChIKey OMOKWYAQVYBHMG-TVWVXWENSA-M Marvin 26.1 7 2026-09-18 +CPD-25939 SMILE [NH3+][C@@H](Cc1ccc(O)c(Br)c1)C([O-])=O C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 +CPD-25939 InChI InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 +CPD-25939 InChIKey HGWOSUKIFQMEIF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-25940 SMILE [NH3+][C@@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C9H10ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD-25940 InChI InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD-25940 InChIKey ACWBBAGYTKWBCD-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-25941 SMILE CC(=C)CCO C5H10O 0 Marvin 26.1 7 2026-09-18 +CPD-25941 InChI InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 C5H10O 0 Marvin 26.1 7 2026-09-18 +CPD-25941 InChIKey CPJRRXSHAYUTGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25942 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)(O)CCC3OC3(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25942 InChI InChI=1S/C27H33NO7/c1-25(2)20(35-25)13-15-26(3,31)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25942 InChIKey OKZFFGYDLFOKMX-RPJCIHFCSA-N Marvin 26.1 7 2026-09-18 +CPD-25943 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(\C)=C\CC3OC3(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25943 InChI InChI=1S/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21?,24-,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25943 InChIKey BJXAHPRMTWSZRG-MKGCGASNSA-N Marvin 26.1 7 2026-09-18 +CPD-25944 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)(O)CCC=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25944 InChI InChI=1S/C27H33NO6/c1-17(2)7-6-15-26(3,31)16-14-18-8-13-21-22(23(18)29)27(32,24(34-5)25(30)28-21)19-9-11-20(33-4)12-10-19/h7-14,16,24,29,31-32H,6,15H2,1-5H3,(H,28,30)/b16-14+/t24-,26?,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25944 InChIKey MVLMGUZQNIKFDI-VQVNFTCJSA-N Marvin 26.1 7 2026-09-18 +CPD-25945 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)=C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C22H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25945 InChI InChI=1S/C22H23NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5-12,20,24,26H,1H2,2-4H3,(H,23,25)/b6-5+/t20-,22+/m0/s1 C22H23NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25945 InChIKey QBZBACCGHXCJIP-KJXQILNXSA-N Marvin 26.1 7 2026-09-18 +CPD-25946 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(CC=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25946 InChI InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25946 InChIKey ZRZQXSGEIJXJEO-RBBKRZOGSA-N Marvin 26.1 7 2026-09-18 +CPD-25947 SMILE CO[C@H]1C([O-])=[NH+]c2cccc(O)c2[C@]1(O)c1ccc(OC)cc1 C17H17NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25947 InChI InChI=1S/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/t15-,17+/m0/s1 C17H17NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25947 InChIKey RKXDYKMWUHSLGF-DOTOQJQBSA-N Marvin 26.1 7 2026-09-18 +CPD-25948 SMILE CO[C@H]1C([O-])=[NH+]c2ccccc2[C@]1(O)c1ccc(OC)cc1 C17H17NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25948 InChI InChI=1S/C17H17NO4/c1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2/h3-10,15,20H,1-2H3,(H,18,19)/t15-,17+/m0/s1 C17H17NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25948 InChIKey VCKUOSKDXLTBDG-DOTOQJQBSA-N Marvin 26.1 7 2026-09-18 +CPD-25949 SMILE COc1ccc(cc1)[C@]1(O)[C@@H](O)C([O-])=[NH+]c2ccccc12 C16H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25949 InChI InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m0/s1 C16H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25949 InChIKey VJLVPUFVTPJHDI-GOEBONIOSA-N Marvin 26.1 7 2026-09-18 +CPD-25953 SMILE N1C=CC=CC=[NH+]1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +CPD-25953 InChI InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +CPD-25953 InChIKey LRANPJDWHYRCER-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25954 SMILE N1C=CC=C[NH+]=C1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +CPD-25954 InChI InChI=1S/C5H6N2/c1-2-4-7-5-6-3-1/h1-5H,(H,6,7)/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +CPD-25954 InChIKey JPPREFOETTUXDK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25955 SMILE N1C=CC=[NH+]C=C1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +CPD-25955 InChI InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-6H/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 +CPD-25955 InChIKey POXWDTQUDZUOGP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-25956 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O3)C(C)(C)O)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25956 InChI InChI=1S/C27H33NO7/c1-25(2,31)20-13-15-26(3,35-20)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25956 InChIKey UUEDXFOVEZEJLQ-RPJCIHFCSA-N Marvin 26.1 7 2026-09-18 +CPD-25957 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(C)(C)C(O)O3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25957 InChI InChI=1S/C27H33NO7/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30)/b13-12+/t22-,24?,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25957 InChIKey XEODWAJPLQOYPN-XARLSHHXSA-N Marvin 26.1 7 2026-09-18 +CPD-25958 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@]3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25958 InChI InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25958 InChIKey CVWJKBJRSZXDIW-WIAMJCSFSA-N Marvin 26.1 7 2026-09-18 +CPD-25960 SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-25960 InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-25960 InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25961 SMILE COc1ccc(cc1)[C@@]1(O)[C@@H](O)C([O-])=[NH+]c2ccccc12 C16H15NO4 0 Marvin 26.1 7 2026-09-18 +CPD-25961 InChI InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16-/m0/s1 C16H15NO4 0 Marvin 26.1 7 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CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25966 InChI InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26-,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 +CPD-25966 InChIKey CVWJKBJRSZXDIW-NURUMYOOSA-N Marvin 26.1 7 2026-09-18 +CPD-25969 SMILE CO[C@H]1C([O-])=[NH+]c2ccc3C=C[C@](C)(CCC=C(C)C)Oc3c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25969 InChI InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 +CPD-25969 InChIKey CPWPNTRWIIAFEG-DOEKTCAHSA-N Marvin 26.1 7 2026-09-18 +CPD-25970 SMILE CO[C@H]1C([O-])=[NH+]c2ccc3C=C[C@@](C)(CCC=C(C)C)Oc3c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 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InChIKey JGSQZCHIKVHDQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25975 SMILE CN1[C@@H](CCc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C18H18N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25975 InChI InChI=1S/C18H18N2O2/c1-20-16(12-11-13-7-3-2-4-8-13)17(21)19-15-10-6-5-9-14(15)18(20)22/h2-10,16H,11-12H2,1H3,(H,19,21)/t16-/m0/s1 C18H18N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-25975 InChIKey SOFQQKCHVVNLSC-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +CPD-25976 SMILE CN1C(CCc2ccccc2)=Nc2ccccc2C1=O C17H16N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25976 InChI InChI=1S/C17H16N2O/c1-19-16(12-11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17(19)20/h2-10H,11-12H2,1H3 C17H16N2O 0 Marvin 26.1 7 2026-09-18 +CPD-25976 InChIKey XUVVZSSPYULLJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-25977 SMILE OC(=O)C1=C[N-]c2ccccc2C1=O C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25977 InChI InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H2,11,12,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25977 InChIKey CVXCNANTLDZRHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25978 SMILE OC[C@H](O)C([O-])=O C3H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25978 InChI InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m0/s1 C3H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25978 InChIKey RBNPOMFGQQGHHO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-25979 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(Cl)cc12 C12H9ClNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25979 InChI InChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-4-3-7(13)5-10(8)14/h3-6H,2H2,1H3,(H,16,17)/p-1 C12H9ClNO3 -1 Marvin 26.1 7 2026-09-18 +CPD-25979 InChIKey QZUCTUIUIAGUSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-25980 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O)C(C)(C)O3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25980 InChI InChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 +CPD-25980 InChIKey UTNVYRJWGOKFBF-RPJCIHFCSA-N Marvin 26.1 7 2026-09-18 +CPD-25981 SMILE CCCCCCCC[C@@H]1N=C([O-])C[C@@H]1O C12H22NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25981 InChI InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-10-11(14)9-12(15)13-10/h10-11,14H,2-9H2,1H3,(H,13,15)/p-1/t10-,11-/m0/s1 C12H22NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25981 InChIKey HLYBPMLJKZRUIZ-QWRGUYRKSA-M Marvin 26.1 7 2026-09-18 +CPD-25982 SMILE CCCCCC\C=C/CC[C@@H]1N=C([O-])C[C@@H]1O C14H24NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25982 InChI InChI=1S/C14H25NO2/c1-2-3-4-5-6-7-8-9-10-12-13(16)11-14(17)15-12/h7-8,12-13,16H,2-6,9-11H2,1H3,(H,15,17)/p-1/b8-7-/t12-,13-/m0/s1 C14H24NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-25982 InChIKey ZIRPPNXTWNUKCW-YHQHFJRFSA-M Marvin 26.1 7 2026-09-18 +CPD-25983 SMILE CCCCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C14H29NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25983 InChI InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-10-12(15)13(16)11-14(17)18/h12-13,16H,2-11,15H2,1H3,(H,17,18)/t12-,13-/m0/s1 C14H29NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25983 InChIKey HPENPQAENXGZGR-STQMWFEESA-N Marvin 26.1 7 2026-09-18 +CPD-25984 SMILE [NH3+][C@@H](CCCCCCCCCCC=C)[C@@H](O)CC([O-])=O C16H31NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25984 InChI InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)13-16(19)20/h2,14-15,18H,1,3-13,17H2,(H,19,20)/t14-,15-/m0/s1 C16H31NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25984 InChIKey RBJSXXZNFQWYBV-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 +CPD-25985 SMILE CCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C12H25NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25985 InChI InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-8-10(13)11(14)9-12(15)16/h10-11,14H,2-9,13H2,1H3,(H,15,16)/t10-,11-/m0/s1 C12H25NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25985 InChIKey HEQCNSONTUMANF-QWRGUYRKSA-N Marvin 26.1 7 2026-09-18 +CPD-25986 SMILE CCCCCCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C16H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25986 InChI InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)13-16(19)20/h14-15,18H,2-13,17H2,1H3,(H,19,20)/t14-,15-/m0/s1 C16H33NO3 0 Marvin 26.1 7 2026-09-18 +CPD-25986 InChIKey XWKYBYBOBIGPCY-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 +CPD-25987 SMILE CCCCCCCCCCCCCC[C@H]([NH3+])C([O-])=O C16H33NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25987 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)/t15-/m0/s1 C16H33NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25987 InChIKey XELWBYCKQCNAGY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +CPD-25988 SMILE CCCCCCCCCCCC[C@H]([NH3+])C([O-])=O C14H29NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25988 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12,15H2,1H3,(H,16,17)/t13-/m0/s1 C14H29NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25988 InChIKey BVXKPGXJOLWHFI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +CPD-25989 SMILE CCCCCCCCCC[C@H]([NH3+])C([O-])=O C12H25NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25989 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1 C12H25NO2 0 Marvin 26.1 7 2026-09-18 +CPD-25989 InChIKey QUBNFZFTFXTLKH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +CPD-25991 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCNC(N)=[NH2+] C26H41N10O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-25991 InChI InChI=1S/C26H45N10O17P3S/c1-26(2,20(40)23(41)31-7-5-15(37)30-8-9-57-16(38)4-3-6-32-25(28)29)11-50-56(47,48)53-55(45,46)49-10-14-19(52-54(42,43)44)18(39)24(51-14)36-13-35-17-21(27)33-12-34-22(17)36/h12-14,18-20,24,39-40H,3-11H2,1-2H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,27,33,34)(H4,28,29,32)(H2,42,43,44)/p-4/t14-,18-,19-,20+,24-/m1/s1 C26H41N10O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-25991 InChIKey NTVQPFPOYQBNGP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 +CPD-25992 SMILE C[C@@H](CCC\C=C\CCCNC(N)=[NH2+])[C@@H]1OC(=O)\C(C)=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\[C@H]1C)OC(=O)CC([O-])=O C55H93N3O17 0 Marvin 26.1 7 2026-09-18 +CPD-25992 InChI InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15+,19-14+,32-17+,37-20+/t33-,34-,35-,36+,38-,39+,40+,41-,42-,43+,44-,45-,46-,47+,48-,51-,52-,55+/m0/s1 C55H93N3O17 0 Marvin 26.1 7 2026-09-18 +CPD-25992 InChIKey UVUPYXTUQSCQRV-DFIBHIQRSA-N Marvin 26.1 7 2026-09-18 +CPD-25994 SMILE Nc1ccccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-25994 InChI InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 +CPD-25994 InChIKey XZXXWUQOHYJTTC-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 +CPD-25995 SMILE O[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC([O-])=O)[C@H]1CCC([O-])=O C16H24O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25995 InChI InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/p-2/t11-,12-,13-,14+/m1/s1 C16H24O7 -2 Marvin 26.1 7 2026-09-18 +CPD-25995 InChIKey IGRHJCFWWOQYQE-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 +CPD-25996 SMILE CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-25996 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 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InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-26007 InChIKey NKXYOIJDQPQELO-GHWNLOBHSA-M Marvin 26.1 7 2026-09-18 +CPD-26008 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-26008 InChI InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-26008 InChIKey FPMFSFWYWZLDKP-DBVSHIMFSA-M Marvin 26.1 7 2026-09-18 +CPD-26009 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26009 InChI 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InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,15-17,19,21,23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26012 InChIKey CKYYSXHGVMGUHF-DZAYYQKZSA-M Marvin 26.1 7 2026-09-18 +CPD-26013 SMILE CC\C=C/CC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26013 InChI InChI=1S/C20H28O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,16-17,19,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t16-,17-,19-/m1/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26013 InChIKey MIQBRJSIFMYUMI-JDZYEVDGSA-M Marvin 26.1 7 2026-09-18 +CPD-26014 SMILE CC\C=C/CC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26014 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,16-17,19,23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t16-,17-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26014 InChIKey VKWJBMGPOJGGEH-CULIAQGUSA-M Marvin 26.1 7 2026-09-18 +CPD-26015 SMILE CC\C=C/C[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26015 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,15-19,21-23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t15-,16+,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26015 InChIKey CXVSNXXZVREAAY-ZZDNQNJUSA-M Marvin 26.1 7 2026-09-18 +CPD-26016 SMILE CC\C=C/CC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26016 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,16-19,22-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t16-,17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26016 InChIKey SFIPKPLIAIHFIN-SSOCHGBASA-M Marvin 26.1 7 2026-09-18 +CPD-26017 SMILE CC\C=C/CC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26017 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,16-19,22-23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t16-,17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-26017 InChIKey HXZFUJOKKDZZNP-OOBVXFMPSA-M Marvin 26.1 7 2026-09-18 +CPD-26018 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 +CPD-26018 InChI 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InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-294 InChIKey SOXXPQLIZIPMIZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +CPD-296 SMILE [O-]C(=O)CCCC[C@@H](S)CCS C8H15O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-296 InChI InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H15O2S2 -1 Marvin 26.1 7 2026-09-18 +CPD-296 InChIKey IZFHEQBZOYJLPK-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +CPD-2961 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 +CPD-2961 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 +CPD-2961 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-18 +CPD-298 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-298 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-298 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-2982 SMILE Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1 C15H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-2982 InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- C15H10O6 0 Marvin 26.1 7 2026-09-18 +CPD-2982 InChIKey WBEFUVAYFSOUEA-PQMHYQBVSA-N Marvin 26.1 7 2026-09-18 +CPD-299 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-299 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD-299 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD-3 SMILE O.O.O.O.[Mo] H2MoO4 0 Marvin 26.1 7 2026-09-18 +CPD-3 InChI InChI=1S/Mo.4H2O/h;4*1H2 H2MoO4 0 Marvin 26.1 7 2026-09-18 +CPD-3 InChIKey TVAATYMJWZHIQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-30 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-30 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-30 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-3001 SMILE Oc1cc2O\C(=C/c3cc(O)c(O)c(O)c3)C(=O)c2c(O)c1 C15H10O7 0 Marvin 26.1 7 2026-09-18 +CPD-3001 InChI InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- C15H10O7 0 Marvin 26.1 7 2026-09-18 +CPD-3001 InChIKey ACAAVKGSTVOIQB-BASWHVEKSA-N Marvin 26.1 7 2026-09-18 +CPD-301 SMILE OC(CCCCC([O-])=O)(CC([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-18 +CPD-301 InChI InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-18 +CPD-301 InChIKey YNPKOQYWJZNZGP-SECBINFHSA-K Marvin 26.1 7 2026-09-18 +CPD-302 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-302 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-302 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +CPD-3021 SMILE Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-3021 InChI InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-3021 InChIKey CRBYNQCDRNZCNX-DUXPYHPUSA-N Marvin 26.1 7 2026-09-18 +CPD-303 SMILE [NH3+]C1CCCCC1 C6H14N 1 Marvin 26.1 7 2026-09-18 +CPD-303 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C6H14N 1 Marvin 26.1 7 2026-09-18 +CPD-303 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-304 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-304 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-304 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +CPD-3041 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-3041 InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ C15H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-3041 InChIKey DXDRHHKMWQZJHT-FPYGCLRLSA-N Marvin 26.1 7 2026-09-18 +CPD-305 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-305 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-18 +CPD-305 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-306 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-306 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-306 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 +CPD-3061 SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-3061 InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-3061 InChIKey FURUXTVZLHCCNA-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-307 SMILE [NH3+][C@@H](CCC[NH2+]CCC([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-307 InChI InChI=1S/C8H16N2O4/c9-6(8(13)14)2-1-4-10-5-3-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 +CPD-307 InChIKey URXCSHLKVIJKBJ-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +CPD-308 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-308 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-308 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 +CPD-309 SMILE C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-309 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 +CPD-309 InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +CPD-31 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-31 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-31 InChIKey XFTRTWQBIOMVPK-RXMQYKEDSA-L Marvin 26.1 7 2026-09-18 +CPD-310 SMILE CC([NH2+]C(C)C([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-310 InChI InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-310 InChIKey FIOHTMQGSFVHEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-311 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-311 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-311 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-312 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-312 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-312 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +CPD-313 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 +CPD-313 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 +CPD-313 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-3141 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-3141 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-3141 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-315 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-18 +CPD-315 InChI InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H88CoN14O14P 0 Marvin 26.1 7 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InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +CPD-367 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +CPD-368 SMILE OC[C@@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-368 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +CPD-368 InChIKey CUOKHACJLGPRHD-YVZJFKFKSA-N Marvin 26.1 7 2026-09-18 +CPD-3681 SMILE CCCCC[NH3+] C5H14N 1 Marvin 26.1 7 2026-09-18 +CPD-3681 InChI InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1 C5H14N 1 Marvin 26.1 7 2026-09-18 +CPD-3681 InChIKey DPBLXKKOBLCELK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-3682 SMILE NCC[NH3+] C2H9N2 1 Marvin 26.1 7 2026-09-18 +CPD-3682 InChI InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1 C2H9N2 1 Marvin 26.1 7 2026-09-18 +CPD-3682 InChIKey PIICEJLVQHRZGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-3683 SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 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CCCCCCC([NH3+])C([O-])=O C8H17NO2 0 Marvin 26.1 7 2026-09-18 +CPD-3687 InChI InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) C8H17NO2 0 Marvin 26.1 7 2026-09-18 +CPD-3687 InChIKey AKVBCGQVQXPRLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-369 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-369 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-369 InChIKey FBPFZTCFMRRESA-UNTFVMJOSA-N Marvin 26.1 7 2026-09-18 +CPD-37 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-37 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +CPD-37 InChIKey IMUGYKFHMJLTOU-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 +CPD-370 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C8H13NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-370 InChI InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-2/t4-,5-,6-,7-/m1/s1 C8H13NO7 -2 Marvin 26.1 7 2026-09-18 +CPD-370 InChIKey LZKNVSNNPRQZJB-DBRKOABJSA-L Marvin 26.1 7 2026-09-18 +CPD-3703 SMILE CCOP(=O)(OCC)OCC C6H15O4P 0 Marvin 26.1 7 2026-09-18 +CPD-3703 InChI InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 C6H15O4P 0 Marvin 26.1 7 2026-09-18 +CPD-3703 InChIKey DQWPFSLDHJDLRL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-3705 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-3705 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-3705 InChIKey QDFHPFSBQFLLSW-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-3706 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-3706 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 +CPD-3706 InChIKey LNQVTSROQXJCDD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 +CPD-3707 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +CPD-3707 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 +CPD-3707 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD-3708 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-3708 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +CPD-3708 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +CPD-3709 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-3709 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-3709 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 +CPD-371 SMILE CCCCCCCC=O C8H16O 0 Marvin 26.1 7 2026-09-18 +CPD-371 InChI InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 C8H16O 0 Marvin 26.1 7 2026-09-18 +CPD-371 InChIKey NUJGJRNETVAIRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-3710 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +CPD-3710 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +CPD-3710 InChIKey YQUAKORMLHPSLZ-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD-3711 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +CPD-3711 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 +CPD-3711 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD-3713 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +CPD-3713 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +CPD-3713 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +CPD-372 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-372 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-372 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +CPD-3721 SMILE [NH3+]CCSP([O-])([O-])=O C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 +CPD-3721 InChI InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 +CPD-3721 InChIKey RZPNFYXFSHGGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-3722 SMILE [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +CPD-3722 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +CPD-3722 InChIKey BZQFBWGGLXLEPQ-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +CPD-3723 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +CPD-3723 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +CPD-3723 InChIKey HQIDPEYTETUCNF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD-3724 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +CPD-3724 InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +CPD-3724 InChIKey FOGRQMPFHUHIGU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 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InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +CPD-4187 InChIKey UCTLRSWJYQTBFZ-DDPQNLDTSA-N Marvin 26.1 7 2026-09-18 +CPD-419 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-18 +CPD-419 InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C23H45NO4 0 Marvin 26.1 7 2026-09-18 +CPD-419 InChIKey XOMRRQXKHMYMOC-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 +CPD-42 SMILE CC(CS[*])C([O-])=O C4H6O2S -1 Marvin 26.1 7 2026-09-18 +CPD-420 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-420 InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-420 InChIKey OTCCIMWXFLJLIA-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +CPD-4201 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-18 +CPD-4201 InChI InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-18 +CPD-4201 InChIKey OPLVZTYVQUWKHB-SDBHATRESA-L Marvin 26.1 7 2026-09-18 +CPD-4202 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O14P3 -2 Marvin 26.1 7 2026-09-18 +CPD-4202 InChI InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C15H22N5O14P3 -2 Marvin 26.1 7 2026-09-18 +CPD-4202 InChIKey AOFQQLZNDSBFLN-HNNGNKQASA-L Marvin 26.1 7 2026-09-18 +CPD-4203 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 +CPD-4203 InChI InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1 C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 +CPD-4203 InChIKey VXMXKDAHJURHEN-SDBHATRESA-M Marvin 26.1 7 2026-09-18 +CPD-4204 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-18 +CPD-4204 InChI InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-1/b8-2+/t9-,11-,12-,15-/m1/s1 C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-18 +CPD-4204 InChIKey MXFPFNSSZYNJGX-HNNGNKQASA-M Marvin 26.1 7 2026-09-18 +CPD-4205 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-4205 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD-4205 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-18 +CPD-4206 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 +CPD-4206 InChI InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 +CPD-4206 InChIKey IRILMCCKFANGJQ-HNNGNKQASA-L Marvin 26.1 7 2026-09-18 +CPD-4207 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-4207 InChI InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 C15H21N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-4207 InChIKey USVMJSALORZVDV-SDBHATRESA-N Marvin 26.1 7 2026-09-18 +CPD-4208 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4208 InChI InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4208 InChIKey GOSWTRUMMSCNCW-HNNGNKQASA-N Marvin 26.1 7 2026-09-18 +CPD-4209 SMILE CC(C)=CCNc1nc[nH]c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-18 +CPD-4209 InChI InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) C10H13N5 0 Marvin 26.1 7 2026-09-18 +CPD-4209 InChIKey HYVABZIGRDEKCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-421 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-421 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-421 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +CPD-4210 SMILE C\C(CO)=C/CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-18 +CPD-4210 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C10H13N5O 0 Marvin 26.1 7 2026-09-18 +CPD-4210 InChIKey UZKQTCBAMSWPJD-FARCUNLSSA-N Marvin 26.1 7 2026-09-18 +CPD-4211 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-4211 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-4211 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-422 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-422 InChI InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-422 InChIKey ZDSSCYCDBASEJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-4222 SMILE OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O C22H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-4222 InChI InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 +CPD-4222 InChIKey VGSYCWGXBYZLLE-QEEQPWONSA-N Marvin 26.1 7 2026-09-18 +CPD-4223 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O C25H23O13 -1 Marvin 26.1 7 2026-09-18 +CPD-4223 InChI InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 +CPD-4223 InChIKey ZHXRWFOBROFZAC-LVYGOKBNSA-M Marvin 26.1 7 2026-09-18 +CPD-423 SMILE OC(=[NH+]c1ccccc1C([O-])=O)c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-423 InChI InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) C14H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-423 InChIKey WXVLIIDDWFGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-424 SMILE CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-424 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-424 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD-4241 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-4241 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10+,13-,14-,15?,16-,17+,18+,19?/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-4241 InChIKey HIOAYNMZFIHQNS-GLLFFQQYSA-N Marvin 26.1 7 2026-09-18 +CPD-4242 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-4242 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14-,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-4242 InChIKey CJDRUOGAGYHKKD-SXKXKDIKSA-O Marvin 26.1 7 2026-09-18 +CPD-4243 SMILE C\C=C1\C[NH+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO C19H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-4243 InChI InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-4243 InChIKey VTVQHYQGTTVKDE-QDHOPYFXSA-O Marvin 26.1 7 2026-09-18 +CPD-425 SMILE OC(=NCC([O-])=O)c1ccccc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-425 InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-425 InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-426 SMILE [O-]C(=O)CNC([*])=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-4261 SMILE C[C@@]12CC[C@@H](CC1)C(C)(C)O2 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-4261 InChI 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InChI=1S/C20H16O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h4-8,20-21H,1-3H3 C20H16O8 0 Marvin 26.1 7 2026-09-18 +CPD-4591 InChIKey RSPJLZQIZABVSE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-4592 SMILE COc1cc2O[C@H]3OC=C[C@H]3c2c2OC(=O)C3=C(CCC3=O)c12 C17H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-4592 InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 C17H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-4592 InChIKey OQIQSTLJSLGHID-WNWIJWBNSA-N Marvin 26.1 7 2026-09-18 +CPD-46 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +CPD-46 InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3/t7-,9-/m0/s1 C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +CPD-46 InChIKey QSYCTARXWYLMOF-CBAPKCEASA-K Marvin 26.1 7 2026-09-18 +CPD-460 SMILE 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InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4603 InChIKey XEHLLUQVSRLWMH-HMXKMONRSA-N Marvin 26.1 7 2026-09-18 +CPD-4604 SMILE C(Nc1nc[nH]c2ncnc12)c1ccccc1 C12H11N5 0 Marvin 26.1 7 2026-09-18 +CPD-4604 InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C12H11N5 0 Marvin 26.1 7 2026-09-18 +CPD-4604 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-4607 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(NCc3ccccc3)c12 C18H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4607 InChI InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 C18H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4607 InChIKey MFMRRPHRZQYKIJ-YYZLIPTLSA-N Marvin 26.1 7 2026-09-18 +CPD-4608 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 C18H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4608 InChI InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 C18H21N5O5 0 Marvin 26.1 7 2026-09-18 +CPD-4608 InChIKey KRUUBWXADMDQSI-YYZLIPTLSA-N Marvin 26.1 7 2026-09-18 +CPD-4609 SMILE C(Nc1nc[nH]c2ncnc12)c1ccco1 C10H9N5O 0 Marvin 26.1 7 2026-09-18 +CPD-4609 InChI InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) C10H9N5O 0 Marvin 26.1 7 2026-09-18 +CPD-4609 InChIKey QANMHLXAZMSUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-461 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-461 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-461 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-18 +CPD-4610 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(NCc3ccco3)c12 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4610 InChI InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-15-10(21)14(18-6-19-15)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4610 InChIKey AXJIOWGMASZFOU-HMXKMONRSA-N Marvin 26.1 7 2026-09-18 +CPD-4611 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4611 InChI InChI=1S/C16H19N5O6/c22-5-9-11(23)12(24)13(25)16(27-9)21-7-20-10-14(18-6-19-15(10)21)17-4-8-2-1-3-26-8/h1-3,6-7,9,11-13,16,22-25H,4-5H2,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4611 InChIKey OYLTWZIEBYEQGY-HMXKMONRSA-N Marvin 26.1 7 2026-09-18 +CPD-4612 SMILE C\C(CO)=C\CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4612 InChI InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4612 InChIKey HTDHRCLVWUEXIS-SBQJELAYSA-N Marvin 26.1 7 2026-09-18 +CPD-4613 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4613 InChI InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4613 InChIKey VYRAJOITMBSQSE-GIHYWFGSSA-N Marvin 26.1 7 2026-09-18 +CPD-4614 SMILE C\C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4614 InChI InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4614 InChIKey UUPDCCPAOMDMPT-GIHYWFGSSA-N Marvin 26.1 7 2026-09-18 +CPD-4615 SMILE CC(CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4615 InChI InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4615 InChIKey WSELIHNWDGFXRQ-CLORPHGJSA-N Marvin 26.1 7 2026-09-18 +CPD-4616 SMILE C[C@H](CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4616 InChI InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8-,9+,11+,12-,13+,16-/m0/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4616 InChIKey DRPMMLWYLAPTPK-JSYMRTRDSA-N Marvin 26.1 7 2026-09-18 +CPD-4617 SMILE C[C@@H](CCNc1nc[nH]c2ncnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4617 InChI InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,11+,12-,13+,16-/m0/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4617 InChIKey QRZHDHJUYBONQQ-JSYMRTRDSA-N Marvin 26.1 7 2026-09-18 +CPD-4618 SMILE C\C(CO)=C/CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4618 InChI InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4618 InChIKey HTDHRCLVWUEXIS-GIHYWFGSSA-N Marvin 26.1 7 2026-09-18 +CPD-4619 SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4619 InChI InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4619 InChIKey VYRAJOITMBSQSE-SBQJELAYSA-N Marvin 26.1 7 2026-09-18 +CPD-4620 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1nc[nH]c2ncnc12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4620 InChI InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 +CPD-4620 InChIKey UUPDCCPAOMDMPT-MTQUCLQASA-N Marvin 26.1 7 2026-09-18 +CPD-4621 SMILE C[C@@H](CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H35N5O11 0 Marvin 26.1 7 2026-09-18 +CPD-4621 InChI InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9-,10+,11+,13+,14+,15-,16-,17+,18+,21-,22-/m0/s1 C22H35N5O11 0 Marvin 26.1 7 2026-09-18 +CPD-4621 InChIKey KDIRTCPHKDPWMQ-HOQAQFJJSA-N Marvin 26.1 7 2026-09-18 +CPD-4622 SMILE C\C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H33N5O11 0 Marvin 26.1 7 2026-09-18 +CPD-4622 InChI InChI=1S/C22H33N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h2,7-8,10-11,13-18,21-22,28-35H,3-6H2,1H3,(H,23,24,25)/b9-2+/t10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 C22H33N5O11 0 Marvin 26.1 7 2026-09-18 +CPD-4622 InChIKey DTPCZPXFOQSQNC-YDZGMUMUSA-N Marvin 26.1 7 2026-09-18 +CPD-463 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-463 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-463 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 +CPD-464 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-464 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40+/m0/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-464 InChIKey RVCNKTPCHZNAAO-IMSLGMFESA-K Marvin 26.1 7 2026-09-18 +CPD-465 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-465 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30+/m0/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-465 InChIKey ATZKAUGGNMSCCY-QLYDTTAWSA-K Marvin 26.1 7 2026-09-18 +CPD-466 SMILE C[C@@H](C[NH3+])C([O-])=O C4H9NO2 0 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2026-09-18 +CPD-4663 InChI InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-4663 InChIKey NJWPLFBOSCSZFA-QHSBEEBCSA-N Marvin 26.1 7 2026-09-18 +CPD-4664 SMILE C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-4664 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-4664 InChIKey YONHOSLUBQJXPR-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 +CPD-467 SMILE [NH3+][C@@H](CSCCS([O-])(=O)=O)C([O-])=O C5H10NO5S2 -1 Marvin 26.1 7 2026-09-18 +CPD-467 InChI InChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)/p-1/t4-/m0/s1 C5H10NO5S2 -1 Marvin 26.1 7 2026-09-18 +CPD-467 InChIKey BVNVKGQFBDNXFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +CPD-468 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-468 InChI 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26.1 7 2026-09-18 +CPD-4681 InChIKey OOFTUHVNEJLFSC-INAYLVPZSA-L Marvin 26.1 7 2026-09-18 +CPD-469 SMILE CC([O-])=N[C@@H](CCC=O)C([O-])=O C7H9NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-469 InChI InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-2/t6-/m0/s1 C7H9NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-469 InChIKey BCPSFKBPHHBDAI-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +CPD-47 SMILE Cc1cc(O)cc(O)c1C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-47 InChI InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-47 InChIKey AMKYESDOVDKZKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-470 SMILE [NH3+]CC[C@H]([NH3+])C([O-])=O C4H11N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-470 InChI InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1 C4H11N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-470 InChIKey OGNSCSPNOLGXSM-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +CPD-4702 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-4702 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-18 +CPD-4702 InChIKey JHIWIFRQJXLNEU-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 +CPD-4703 SMILE C[C@@H]1CCC=C(C)[C@@]11CC[C@@H](C1)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-4703 InChI InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-4703 InChIKey WEZDOYDDKIHCLM-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 +CPD-471 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-471 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-471 InChIKey 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InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-473 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-474 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +CPD-474 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +CPD-474 InChIKey CXQWRCVTCMQVQX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +CPD-4741 SMILE C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-4741 InChI InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-4741 InChIKey JPVDGXUSNAEUIC-JMSVASOKSA-N Marvin 26.1 7 2026-09-18 +CPD-4742 SMILE C[C@@H]1CC(=O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-4742 InChI InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13-,15+/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-4742 InChIKey RXSSJEZNYYKUBE-BHPKHCPMSA-N Marvin 26.1 7 2026-09-18 +CPD-4743 SMILE C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-4743 InChI InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-4743 InChIKey CEVNHRPKRNTGKO-ZSAUSMIDSA-N Marvin 26.1 7 2026-09-18 +CPD-4744 SMILE C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-4744 InChI InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 +CPD-4744 InChIKey YIGYYGXJIDAEOF-OJVARPOJSA-N Marvin 26.1 7 2026-09-18 +CPD-4745 SMILE C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C C14H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-4745 InChI InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 C14H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-4745 InChIKey XSCYYIVXGBKTOC-GZZJDILISA-N Marvin 26.1 7 2026-09-18 +CPD-4746 SMILE C[C@@H]1[C@@H](O)[C@H](O)C[C@H](CO)[C@]11CC[C@H](C1)C(C)=C C15H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-4746 InChI InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-4746 InChIKey NPIIWZCGVADPIE-OJVARPOJSA-N Marvin 26.1 7 2026-09-18 +CPD-4748 SMILE CC([NH3+])CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-4748 InChI InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-4748 InChIKey OQEBBZSWEGYTPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-475 SMILE C[C@@]12C[C@H](O)C[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD-475 InChI InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD-475 InChIKey SFGDEUSMQMGAFH-MJPABCAUSA-L Marvin 26.1 7 2026-09-18 +CPD-4750 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-4750 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-4750 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 +CPD-4751 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4751 InChI InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4751 InChIKey JQPDOKGAOXSRJD-SVEODPQUSA-N Marvin 26.1 7 2026-09-18 +CPD-4752 SMILE CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]22CC[C@@H]1C2 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4752 InChI InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4752 InChIKey MCRAOCBPZAIHJQ-QBYKVAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-4753 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4753 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4753 InChIKey XDSYKASBVOZOAG-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 +CPD-4754 SMILE CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(CC3=CC[C@@H]12)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4754 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-4754 InChIKey VCOVNILQQQZROK-PIKOESSRSA-N Marvin 26.1 7 2026-09-18 +CPD-476 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-476 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-476 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-477 SMILE C[C@@]12C[C@H](O)C[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 +CPD-477 InChI InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 +CPD-477 InChIKey DBFXNHHIIKEXPP-JOJUGDBLSA-L Marvin 26.1 7 2026-09-18 +CPD-478 SMILE [O-]C(=O)C1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-478 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-478 InChIKey DWAKNKKXGALPNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-479 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-18 +CPD-479 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-18 +CPD-479 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-48 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-48 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-48 InChIKey LKZIEAUIOCGXBY-FONMRSAGSA-M Marvin 26.1 7 2026-09-18 +CPD-480 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +CPD-480 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 +CPD-480 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-4801 SMILE OC1C(Oc2cc(O)c(O)c(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-18 +CPD-4801 InChI InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,14-20,22H C15H12O8 0 Marvin 26.1 7 2026-09-18 +CPD-4801 InChIKey ZNBDQMJXQLCTLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-481 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 +CPD-481 InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 +CPD-481 InChIKey JLVSPVFPBBFMBE-HXSWCURESA-O Marvin 26.1 7 2026-09-18 +CPD-482 SMILE C[C@@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD-482 InChI InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD-482 InChIKey HHDWSDSMWJQURA-GBNXXHSSSA-M Marvin 26.1 7 2026-09-18 +CPD-4821 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +CPD-4821 InChI InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 +CPD-4821 InChIKey SBUJHOSQTJFQJX-NOAMYHISSA-R Marvin 26.1 7 2026-09-18 +CPD-4822 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-18 +CPD-4822 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-18 +CPD-4822 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-18 +CPD-4823 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]1O C18H39N4O11 3 Marvin 26.1 7 2026-09-18 +CPD-4823 InChI InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O11 3 Marvin 26.1 7 2026-09-18 +CPD-4823 InChIKey WZDRWYJKESFZMB-FQSMHNGLSA-Q Marvin 26.1 7 2026-09-18 +CPD-4824 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +CPD-4824 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 +CPD-4824 InChIKey OHNBRQGGOHMIAP-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 +CPD-483 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 +CPD-483 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 +CPD-483 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-18 +CPD-484 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +CPD-484 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 +CPD-484 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-18 +CPD-4841 SMILE [O-]C(=O)c1cccc(n1)C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-4841 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-4841 InChIKey WJJMNDUMQPNECX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-485 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 +CPD-485 InChI InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 +CPD-485 InChIKey OXCQKAQOLIIWJO-URQYDQELSA-M Marvin 26.1 7 2026-09-18 +CPD-486 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O C17H18N6O8P -1 Marvin 26.1 7 2026-09-18 +CPD-486 InChI InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-1/t10-,12-,13-,16-/m1/s1 C17H18N6O8P -1 Marvin 26.1 7 2026-09-18 +CPD-486 InChIKey VRPRDYILQKJWNN-XNIJJKJLSA-M Marvin 26.1 7 2026-09-18 +CPD-4861 SMILE CC(C)\C=N/O C4H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-4861 InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3- C4H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-4861 InChIKey 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InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 +CPD-487 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD-488 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-488 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +CPD-488 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-18 +CPD-4884 SMILE CC1(C)Oc2ccc3[C@@H]4COc5cc(O)ccc5[C@@H]4Oc3c2C=C1 C20H18O4 0 Marvin 26.1 7 2026-09-18 +CPD-4884 InChI InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 C20H18O4 0 Marvin 26.1 7 2026-09-18 +CPD-4884 InChIKey LWTDZKXXJRRKDG-KXBFYZLASA-N Marvin 26.1 7 2026-09-18 +CPD-4885 SMILE 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InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-505 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-18 +CPD-506 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-506 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-506 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 +CPD-5061 SMILE [O-]C(=O)C(=O)CCCC(=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-5061 InChI InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)/p-2 C7H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-5061 InChIKey DYOMGPBEPIHZAA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-5062 SMILE [O-]C(=O)C1=CCC=C([NH2+]1)C([O-])=O C7H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-5062 InChI InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h2-3,8H,1H2,(H,9,10)(H,11,12)/p-1 C7H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-5062 InChIKey ASVRZUOBVUEPHE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-507 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-507 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +CPD-507 InChIKey ITPHOIFCAFNCLL-QRZGKKJRSA-L Marvin 26.1 7 2026-09-18 +CPD-51 SMILE CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-51 InChI InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-51 InChIKey XUBCLKHKJZCPFZ-UMKPQZCOSA-N Marvin 26.1 7 2026-09-18 +CPD-510 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 +CPD-510 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 +CPD-510 InChIKey AIQDYKMWENWVQJ-QIUUJYRFSA-K Marvin 26.1 7 2026-09-18 +CPD-511 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 +CPD-511 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 +CPD-511 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +CPD-512 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +CPD-512 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 +CPD-512 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 +CPD-513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)c1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-513 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19+,23+,24+,25-,29+/m0/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-513 InChIKey AAZZVFONLHYNDZ-UGDQNKSBSA-I Marvin 26.1 7 2026-09-18 +CPD-514 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-514 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-514 InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +CPD-5161 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C108H176N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5161 InChI InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/p-4/b72-37+,73-39+,74-41-,75-43-,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-59-,84-61-,85-63-/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106-,107-,108+/m1/s1 C108H176N2O27P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5161 InChIKey ZTJFEYPCTFISRM-VEZSZZSESA-J Marvin 26.1 7 2026-09-18 +CPD-5162 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C114H186N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5162 InChI InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/p-4/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112+,113-,114+/m1/s1 C114H186N2O32P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5162 InChIKey BKUXVZCTYBVOAV-WPBMQZSPSA-J Marvin 26.1 7 2026-09-18 +CPD-5163 SMILE C[C@H](CCOP([O-])(=O)OP([O-])(=O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C120H196N2O37P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5163 InChI 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C120H196N2O37P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5163 InChIKey ZPOXKQAYDHFPSN-XHVDLTGBSA-J Marvin 26.1 7 2026-09-18 +CPD-5164 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C126H206N2O42P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5164 InChI 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C144H236N2O57P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5167 InChIKey YRUUGXZUKTWFST-HPIDHRFDSA-J Marvin 26.1 7 2026-09-18 +CPD-5168 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C150H246N2O62P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5168 InChI 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C162H266N2O72P2 -4 Marvin 26.1 7 2026-09-18 +CPD-5170 InChIKey AALOZWVGCDVETJ-XUKIZSLSSA-J Marvin 26.1 7 2026-09-18 +CPD-518 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-18 +CPD-518 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-18 +CPD-518 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-18 +CPD-52 SMILE CCCC([C@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-52 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4?,5-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD-52 InChIKey LOLHYFQEDPGSHZ-AKGZTFGVSA-L Marvin 26.1 7 2026-09-18 +CPD-520 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 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InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H46O8 0 Marvin 26.1 7 2026-09-18 +CPD-5202 InChIKey IXQKXEUSCPEQRD-KQONOONZSA-N Marvin 26.1 7 2026-09-18 +CPD-5203 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H44O8 0 Marvin 26.1 7 2026-09-18 +CPD-5203 InChI InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19?,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H44O8 0 Marvin 26.1 7 2026-09-18 +CPD-5203 InChIKey NDYMQXYDSVBNLL-GPIPDBLZSA-N Marvin 26.1 7 2026-09-18 +CPD-5204 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C C32H48O9 0 Marvin 26.1 7 2026-09-18 +CPD-5204 InChI InChI=1S/C32H48O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,19-22,25,33,35-36,40H,10-16H2,1-8H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H48O9 0 Marvin 26.1 7 2026-09-18 +CPD-5204 InChIKey JQYBXGHAERAJMN-DKYZHUEVSA-N Marvin 26.1 7 2026-09-18 +CPD-5205 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-18 +CPD-5205 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 +CPD-5205 InChIKey QZJJDOYZVRUEDY-DKYZHUEVSA-N Marvin 26.1 7 2026-09-18 +CPD-521 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD-521 InChI 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Marvin 26.1 7 2026-09-18 +CPD-547 SMILE CC(O)(CC([O-])=O)CC([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-547 InChI InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-547 InChIKey NPOAOTPXWNWTSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-548 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 +CPD-548 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 +CPD-548 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +CPD-5481 SMILE [O-]C(Nc1ccnc(Cl)c1)=[NH+]c1ccccc1 C12H10ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-5481 InChI InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) C12H10ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-5481 InChIKey GPXLRLUVLMHHIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5482 SMILE COc1cc(NC([O-])=[NH+]c2ccccc2)ccn1 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-5482 InChI InChI=1S/C13H13N3O2/c1-18-12-9-11(7-8-14-12)16-13(17)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,14,15,16,17) C13H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-5482 InChIKey HATOTLUJWFPHHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5483 SMILE [O-]C(Nc1ccnc(Cl)c1)=[NH+]c1cccc(F)c1 C12H9ClFN3O 0 Marvin 26.1 7 2026-09-18 +CPD-5483 InChI InChI=1S/C12H9ClFN3O/c13-11-7-10(4-5-15-11)17-12(18)16-9-3-1-2-8(14)6-9/h1-7H,(H2,15,16,17,18) C12H9ClFN3O 0 Marvin 26.1 7 2026-09-18 +CPD-5483 InChIKey CBUADMXRPOWERQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5484 SMILE CC(CC=C(C)C)c1ncnc2[nH]cnc12 C12H16N4 0 Marvin 26.1 7 2026-09-18 +CPD-5484 InChI InChI=1S/C12H16N4/c1-8(2)4-5-9(3)10-11-12(15-6-13-10)16-7-14-11/h4,6-7,9H,5H2,1-3H3,(H,13,14,15,16) C12H16N4 0 Marvin 26.1 7 2026-09-18 +CPD-5484 InChIKey ARJBIAHZHYEFJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-549 SMILE 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InChI=1S/C33H40O21/c1-9-19(38)23(42)27(46)32(49-9)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)25(44)21(40)17(53-33)8-48-31-26(45)24(43)20(39)16(7-34)52-31/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 C33H40O21 0 Marvin 26.1 7 2026-09-18 +CPD-5522 InChIKey UVTUVMGAQABOCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-553 SMILE OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-553 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 +CPD-553 InChIKey ZKSZEJFBGODIJW-GMDXDWKASA-N Marvin 26.1 7 2026-09-18 +CPD-554 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1=O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-554 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-554 InChIKey BGLNPJARTQOCKR-OXXAVVHVSA-I Marvin 26.1 7 2026-09-18 +CPD-5541 SMILE FS(=O)(=O)Cc1ccccc1 C7H7FO2S 0 Marvin 26.1 7 2026-09-18 +CPD-5541 InChI InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 C7H7FO2S 0 Marvin 26.1 7 2026-09-18 +CPD-5541 InChIKey YBYRMVIVWMBXKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5542 SMILE C=Cc1ccncc1 C7H7N 0 Marvin 26.1 7 2026-09-18 +CPD-5542 InChI InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2 C7H7N 0 Marvin 26.1 7 2026-09-18 +CPD-5542 InChIKey KFDVPJUYSDEJTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-556 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H56O6 0 Marvin 26.1 7 2026-09-18 +CPD-556 InChI InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1 C33H56O6 0 Marvin 26.1 7 2026-09-18 +CPD-556 InChIKey FSMCJUNYLQOAIM-UQBZCTSOSA-N Marvin 26.1 7 2026-09-18 +CPD-5561 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O5 0 Marvin 26.1 7 2026-09-18 +CPD-5561 InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1 C24H36O5 0 Marvin 26.1 7 2026-09-18 +CPD-5561 InChIKey PCZOHLXUXFIOCF-KVVRZSONSA-N Marvin 26.1 7 2026-09-18 +CPD-557 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H34N9O14P2 1 Marvin 26.1 7 2026-09-18 +CPD-558 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-558 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-558 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 +CPD-5581 SMILE [O-]C1=NS(=O)(=O)c2ccccc12 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 +CPD-5581 InChI 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O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-56 InChI InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-56 InChIKey RTWVXIIKUFSDJB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-560 SMILE CSC[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O4S 0 Marvin 26.1 7 2026-09-18 +CPD-560 InChI InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 C6H12O4S 0 Marvin 26.1 7 2026-09-18 +CPD-560 InChIKey OLVVOVIFTBSBBH-JDJSBBGDSA-N Marvin 26.1 7 2026-09-18 +CPD-5601 SMILE C[NH2+]CCO C3H10NO 1 Marvin 26.1 7 2026-09-18 +CPD-5601 InChI InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-18 +CPD-5601 InChIKey OPKOKAMJFNKNAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-5602 SMILE C[NH+](C)CCO C4H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-5602 InChI InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-18 +CPD-5602 InChIKey UEEJHVSXFDXPFK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-562 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-562 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-562 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 +CPD-5621 SMILE CC(=O)C[N+](C)(C)C C6H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-5621 InChI InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1 C6H14NO 1 Marvin 26.1 7 2026-09-18 +CPD-5621 InChIKey LFWNPKYGVKNNAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-563 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C10H21NO6P 0 Marvin 26.1 7 2026-09-18 +CPD-564 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-18 +CPD-564 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-18 +CPD-564 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 +CPD-5661 InChIKey NBZANZVJRKXVBH-NHWXEJKLSA-N Marvin 26.1 7 2026-09-18 +CPD-5662 SMILE [O-]C(=O)CCCCCC1[NH+]=C([O-])NC1CS C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-5662 InChI InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/p-1 C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD-5662 InChIKey ZARFDBYKHCOTRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-567 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-567 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-567 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD-568 SMILE CC(O)=NCCC[NH2+]CCCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 +CPD-568 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 +CPD-568 InChIKey MQTAVJHICJWXBR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-5682 SMILE OC(CC([O-])=O)C=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-5682 InChI InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-5682 InChIKey QWHDXIUUXWGQME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-5683 SMILE [O-]C(=O)CCCCCC1SCC([O-])=N1 C9H13NO3S -2 Marvin 26.1 7 2026-09-18 +CPD-5683 InChI InChI=1S/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)/p-2 C9H13NO3S -2 Marvin 26.1 7 2026-09-18 +CPD-5683 InChIKey CSOJYIADHHNGRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-569 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-569 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-18 +CPD-569 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-57 SMILE CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-57 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +CPD-57 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 +CPD-5702 SMILE COc1ccc(cc1OC)C(O)CO C10H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-5702 InChI InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 C10H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-5702 InChIKey KFMXFWBXSCYUCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-571 SMILE OCCNC(=O)CCCCCCCCCCCC[*] C15H30NO2 0 Marvin 26.1 7 2026-09-18 +CPD-5721 SMILE SC1=NC(=[NH2+])Nc2[n-][c-]nc12 C5H4N5S -1 Marvin 26.1 7 2026-09-18 +CPD-5721 InChI InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h(H3-,6,7,8,9,10,11)/q-2/p+1 C5H4N5S -1 Marvin 26.1 7 2026-09-18 +CPD-5721 InChIKey DQYLUXSLBKMGQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-5722 SMILE Nc1nc([S-])[nH]c2ncnc12 C5H4N5S -1 Marvin 26.1 7 2026-09-18 +CPD-5722 InChI InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)/p-1 C5H4N5S -1 Marvin 26.1 7 2026-09-18 +CPD-5722 InChIKey LQJZZLRZEPKRRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-5723 SMILE CSc1nc(N)c2ncnc2[nH]1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 +CPD-5723 InChI InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5S 0 Marvin 26.1 7 2026-09-18 +CPD-5723 InChIKey FXGXEFXCWDTSQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5724 SMILE CSC1=NC(=[NH2+])[N-]c2[nH]cnc12 C6H7N5S 0 Marvin 26.1 7 2026-09-18 +CPD-5724 InChI InChI=1S/C6H6N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H2-,7,8,9,10,11)/q-1/p+1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 +CPD-5724 InChIKey GAJGYRNREAFAEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-5727 SMILE NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC([*])=O)C([O-])=O)C([O-])=O C25H26N8O8 -1 Marvin 26.1 7 2026-09-18 +CPD-573 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-573 InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/t6-/m1/s1 C7H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-573 InChIKey KWIXGIMKELMNGH-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +CPD-574 SMILE [O-]C(=N)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H16N3O2S -1 Marvin 26.1 7 2026-09-18 +CPD-574 InChI InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/p-1/t6-,7-,9-/m0/s1 C10H16N3O2S -1 Marvin 26.1 7 2026-09-18 +CPD-574 InChIKey XFLVBMBRLSCJAI-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 +CPD-5741 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-5741 InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C23H22O6 0 Marvin 26.1 7 2026-09-18 +CPD-5741 InChIKey JUVIOZPCNVVQFO-HBGVWJBISA-N Marvin 26.1 7 2026-09-18 +CPD-5742 SMILE CCC1(CCC(C)C)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5742 InChI InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5742 InChIKey VIROVYVQCGLCII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-5743 SMILE [O-]\C(=C/C(=O)c1cccs1)C(F)(F)F C8H4F3O2S -1 Marvin 26.1 7 2026-09-18 +CPD-5743 InChI InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,13H/p-1/b7-4- C8H4F3O2S -1 Marvin 26.1 7 2026-09-18 +CPD-5743 InChIKey UGHMGUXSEYFBLC-DAXSKMNVSA-M Marvin 26.1 7 2026-09-18 +CPD-5744 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-5744 InChI InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 +CPD-5744 InChIKey UIFFUZWRFRDZJC-SBOOETFBSA-N Marvin 26.1 7 2026-09-18 +CPD-575 SMILE [O-]C(=O)C1CCCCC1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 +CPD-575 InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 +CPD-575 InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-576 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-5761 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O C12H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-5761 InChI InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 C12H22O2 0 Marvin 26.1 7 2026-09-18 +CPD-5761 InChIKey XHXUANMFYXWVNG-ADEWGFFLSA-N Marvin 26.1 7 2026-09-18 +CPD-577 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-577 InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-577 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD-578 SMILE [O-]C(=[NH2+])NC([O-])=O C2H3N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-578 InChI InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1 C2H3N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-578 InChIKey AVWRKZWQTYIKIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-5781 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C32H37O20 -1 Marvin 26.1 7 2026-09-18 +CPD-5781 InChI InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1 C32H37O20 -1 Marvin 26.1 7 2026-09-18 +CPD-5781 InChIKey RLTNQOUWXZXZCS-VMMUDTPISA-M Marvin 26.1 7 2026-09-18 +CPD-579 SMILE CN=C([O-])CCC(=O)C([O-])=O C6H7NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-579 InChI InChI=1S/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-2 C6H7NO4 -2 Marvin 26.1 7 2026-09-18 +CPD-579 InChIKey MOIJYNHJLPUMNX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-58 SMILE [NH3+]CC(O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +CPD-58 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +CPD-58 InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-580 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-580 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-580 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-5802 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-18 +CPD-5802 InChI InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67+,68-,69-,70-,71?,72-,73+,74-/m1/s1 C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-18 +CPD-5802 InChIKey VALAJJHDWQFMQN-ZSZZJKOGSA-I Marvin 26.1 7 2026-09-18 +CPD-5804 SMILE Nc1ccc(cc1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD-5804 InChI InChI=1S/C13H17NO7/c14-7-3-1-6(2-4-7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 C13H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD-5804 InChIKey DZWLQKNUQNGEPR-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 +CPD-581 SMILE CN(C)C=O C3H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-581 InChI InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-18 +CPD-581 InChIKey ZMXDDKWLCZADIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-582 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 +CPD-582 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 +CPD-582 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-18 +CPD-5821 SMILE O[C@]1(NC([O-])=NC1=[NH+]C([O-])=N)C([O-])=O C5H4N4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-5821 InChI InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-2/t5-/m0/s1 C5H4N4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-5821 InChIKey WHKYNCPIXMNTRQ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +CPD-583 SMILE [O-]C=N[C@@H](CC([O-])=O)C([O-])=O C5H4NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-583 InChI InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/t3-/m0/s1 C5H4NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-583 InChIKey MQUUQXIFCBBFDP-VKHMYHEASA-K Marvin 26.1 7 2026-09-18 +CPD-584 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-584 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 +CPD-584 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-5845 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C=O)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-5845 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-5845 InChIKey HCOOTBJPHHNRCV-AQTSNUJDSA-N Marvin 26.1 7 2026-09-18 +CPD-5846 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5846 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5846 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-18 +CPD-5847 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-5847 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-5847 InChIKey DWEXIFLNCXYYAA-AQTSNUJDSA-N Marvin 26.1 7 2026-09-18 +CPD-586 SMILE CCCCC(O)=N C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-586 InChI InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) C5H11NO 0 Marvin 26.1 7 2026-09-18 +CPD-586 InChIKey IPWFJLQDVFKJDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5861 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-5861 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-5861 InChIKey PMMURAAUARKVCB-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 +CPD-587 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-587 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD-587 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +CPD-5881 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-5881 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +CPD-5881 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-18 +CPD-59 SMILE CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-59 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-59 InChIKey UKAYSZOBJMGOTG-NVZNDERGSA-M Marvin 26.1 7 2026-09-18 +CPD-590 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-590 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-590 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +CPD-591 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-591 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-591 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-592 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-592 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-592 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5921 SMILE O[C@H](Cc1ccccc1)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5921 InChI InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5921 InChIKey VOXXWSYKYCBWHO-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +CPD-5922 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-5922 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-5922 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 +CPD-5923 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 +CPD-5923 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 +CPD-5923 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +CPD-593 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-18 +CPD-593 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-18 +CPD-593 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-594 SMILE NC(=[NH2+])NCCC([O-])=O C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-594 InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C4H9N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-594 InChIKey KMXXSJLYVJEBHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-5941 SMILE CC\C=C/C[C@@H]1[C@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5941 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m0/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5941 InChIKey ZNJFBWYDHIGLCU-RWCMCFKCSA-M Marvin 26.1 7 2026-09-18 +CPD-5943 SMILE CC\C=C/C[C@H]1[C@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5943 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-5943 InChIKey ZNJFBWYDHIGLCU-CMIOBCHKSA-M Marvin 26.1 7 2026-09-18 +CPD-5944 SMILE Cc1ccc2ccccc2n1 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-5944 InChI InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 C10H9N 0 Marvin 26.1 7 2026-09-18 +CPD-5944 InChIKey SMUQFGGVLNAIOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-595 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-18 +CPD-595 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-18 +CPD-595 InChIKey HGMDNMBBCKDWTQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-596 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C8H19N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-596 InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-18 +CPD-596 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-18 +CPD-5961 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-5961 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 +CPD-5961 InChIKey AURFZBICLPNKBZ-GRWISUQFSA-N Marvin 26.1 7 2026-09-18 +CPD-5962 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-5962 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-5962 InChIKey XMRPGKVKISIQBV-XWOJZHJZSA-N Marvin 26.1 7 2026-09-18 +CPD-597 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-18 +CPD-597 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-18 +CPD-597 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-598 SMILE [NH3+]C(NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-598 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9) C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +CPD-598 InChIKey VTFWFHCECSOPSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-599 SMILE NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-599 InChI InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD-599 InChIKey VVHOUVWJCQOYGG-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-6 SMILE [*]S[Fe]1(S[*])S[Fe](S[*])(S[*])S1 Fe2S6 0 Marvin 26.1 7 2026-09-18 +CPD-60 SMILE [O-]C1=NC=[NH+]C1 C3H4N2O 0 Marvin 26.1 7 2026-09-18 +CPD-60 InChI InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-18 +CPD-60 InChIKey CAAMSDWKXXPUJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-600 SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-600 InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +CPD-600 InChIKey ADZLWSMFHHHOBV-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +CPD-6001 SMILE OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-6001 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +CPD-6001 InChIKey HMFHBZSHGGEWLO-FCAWWPLPSA-N Marvin 26.1 7 2026-09-18 +CPD-601 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 +CPD-601 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 +CPD-601 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-18 +CPD-602 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 +CPD-602 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 +CPD-602 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +CPD-6021 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C12H24O11 0 Marvin 26.1 7 2026-09-18 +CPD-6021 InChI InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 C12H24O11 0 Marvin 26.1 7 2026-09-18 +CPD-6021 InChIKey SERLAGPUMNYUCK-DCUALPFSSA-N Marvin 26.1 7 2026-09-18 +CPD-603 SMILE [NH3+][C@@H](CC#N)C([O-])=O C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-603 InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-603 InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD-6041 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6041 InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6041 InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 +CPD-605 SMILE Cc1cc2nc3nc(O)nc([O-])c3nc2cc1C C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-605 InChI InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/p-1 C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-605 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-606 SMILE OC[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-606 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6-,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD-606 InChIKey HHPOUCCVONEPRK-JBSYKWBFSA-K Marvin 26.1 7 2026-09-18 +CPD-6061 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 +CPD-6061 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 +CPD-6061 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +CPD-607 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +CPD-607 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 +CPD-607 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +CPD-608 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-6082 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 +CPD-6082 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +CPD-6082 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-609 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 +CPD-609 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 +CPD-609 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-18 +CPD-61 SMILE C[C@H](C([O-])=O)C(C)(O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-61 InChI InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/p-2/t3-,6+/m1/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-61 InChIKey WTIIULQJLZEHGZ-CVYQJGLWSA-L Marvin 26.1 7 2026-09-18 +CPD-610 SMILE [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 O9P3 -3 Marvin 26.1 7 2026-09-18 +CPD-610 InChI InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 O9P3 -3 Marvin 26.1 7 2026-09-18 +CPD-610 InChIKey AZSFNUJOCKMOGB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-611 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 +CPD-611 InChI InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-2 C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 +CPD-611 InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-612 SMILE CC(=O)CC(=O)C([O-])=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-612 InChI InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD-612 InChIKey UNRQTHVKJQUDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-6121 SMILE [NH3+]CCC[NH2+]CCCC=O C7H18N2O 2 Marvin 26.1 7 2026-09-18 +CPD-6121 InChI InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2 C7H18N2O 2 Marvin 26.1 7 2026-09-18 +CPD-6121 InChIKey JNZUMEMWAPJNLC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-6122 SMILE C1CC2NCCC[NH+]2C1 C7H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-6122 InChI InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2/p+1 C7H15N2 1 Marvin 26.1 7 2026-09-18 +CPD-6122 InChIKey IHGJZNUBLMAEGL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-6123 SMILE [NH3+]CCC[N+]1=CCCC1 C7H16N2 2 Marvin 26.1 7 2026-09-18 +CPD-6123 InChI InChI=1S/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1/p+1 C7H16N2 2 Marvin 26.1 7 2026-09-18 +CPD-6123 InChIKey IWGWVCORJJKREY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-6124 SMILE C1CC=NC1 C4H7N 0 Marvin 26.1 7 2026-09-18 +CPD-6124 InChI InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 C4H7N 0 Marvin 26.1 7 2026-09-18 +CPD-6124 InChIKey ZVJHJDDKYZXRJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-613 SMILE O\C(=C/C=C/C(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-613 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4+,11-8- C12H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-613 InChIKey RDRDHXDYMGUCKE-KXBBGWRGSA-M Marvin 26.1 7 2026-09-18 +CPD-614 SMILE ClCBr CH2BrCl 0 Marvin 26.1 7 2026-09-18 +CPD-614 InChI InChI=1S/CH2BrCl/c2-1-3/h1H2 CH2BrCl 0 Marvin 26.1 7 2026-09-18 +CPD-614 InChIKey JPOXNPPZZKNXOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6141 SMILE C[NH2+]CCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6141 InChI InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6141 InChIKey VDIPNVCWMXZNFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6142 SMILE C[NH+](C)CCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6142 InChI InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6142 InChIKey JMOXSQYGVIXBBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-615 SMILE [O-]C(=O)c1ccc(Cl)cc1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-615 InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 +CPD-615 InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-616 SMILE Cc1cc(O)cc(O)c1O C7H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-616 InChI InChI=1S/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-616 InChIKey GIGNQZIJYUEWTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6161 SMILE Oc1ccccc1CNC1=C2NCN=C2[N-]C=N1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 +CPD-6161 InChI InChI=1S/C12H12N5O/c18-9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 +CPD-6161 InChIKey NZFGQEUYYQSTMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6162 SMILE Oc1ccc(CNC2=C3NCN=C3[N-]C=N2)cc1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 +CPD-6162 InChI InChI=1S/C12H12N5O/c18-9-3-1-8(2-4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 +CPD-6162 InChIKey PXFPWSPOVGIEJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-617 SMILE CC(=O)CC(=O)CC(=O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-617 InChI InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1 C7H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-617 InChIKey VAKFRAZWNDUNDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-618 SMILE CC(O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-618 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-618 InChIKey HHKPKXCSHMJWCF-WVBDSBKLSA-K Marvin 26.1 7 2026-09-18 +CPD-6181 SMILE C[N+](C)(C)CCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6181 InChI InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6181 InChIKey ACZVSMNFVFBOTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6182 SMILE CC([O-])=N[C@H]1[C@H]2O[C@@](C[C@@H]1O)(O[C@@H]2[C@H](O)CO)C([O-])=O C11H15NO8 -2 Marvin 26.1 7 2026-09-18 +CPD-6182 InChI InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H15NO8 -2 Marvin 26.1 7 2026-09-18 +CPD-6182 InChIKey NCMJSVDTRDLWJE-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 +CPD-62 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +CPD-62 InChI InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 +CPD-62 InChIKey ULPVJDOMCRTJSN-RVXWVPLUSA-N Marvin 26.1 7 2026-09-18 +CPD-620 SMILE CCC(O)(CC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-620 InChI InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-620 InChIKey YVYGHRNLPUMVBU-ZCFIWIBFSA-L Marvin 26.1 7 2026-09-18 +CPD-6201 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6201 InChI InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6201 InChIKey JZBLVVPDEDCVQA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 +CPD-6202 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6202 InChI InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6202 InChIKey UAKKWAVFAPTAOA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 +CPD-6203 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)COC2=O C20H25O6 -1 Marvin 26.1 7 2026-09-18 +CPD-6203 InChI InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12-,13+,14+,17-,18+,19-,20-/m0/s1 C20H25O6 -1 Marvin 26.1 7 2026-09-18 +CPD-6203 InChIKey GAQSCLQIDHHPEE-BGACTFDASA-M Marvin 26.1 7 2026-09-18 +CPD-621 SMILE OC(C([O-])=O)C(=O)CCC([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-621 InChI InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-621 InChIKey DVIFFQAOYQDXGL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-622 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-622 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +CPD-622 InChIKey YNOXCRMFGMSKIJ-NFNCENRGSA-K Marvin 26.1 7 2026-09-18 +CPD-6221 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C([O-])=O)C(=C)C4)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 +CPD-6221 InChI InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 +CPD-6221 InChIKey UYRCHWLYXIQJKK-HMRRIYTKSA-K Marvin 26.1 7 2026-09-18 +CPD-6222 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@H](CC[C@H]3[C@@]2(C[C@H](O)[C@@H]1O)C([O-])=O)C(=C)C4)C([O-])=O C20H23O8 -3 Marvin 26.1 7 2026-09-18 +CPD-6222 InChI InChI=1S/C20H26O8/c1-8-5-19-6-9(8)3-4-11(19)20(17(27)28)7-10(21)14(22)18(2,16(25)26)13(20)12(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/p-3/t9-,10-,11+,12+,13+,14-,18-,19-,20+/m0/s1 C20H23O8 -3 Marvin 26.1 7 2026-09-18 +CPD-6222 InChIKey FQTLNSKVFLETSS-CSOCUSCISA-K Marvin 26.1 7 2026-09-18 +CPD-6223 SMILE C[C@]1(C[C@@H](O)C[C@]2([C@@H]3CC[C@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 +CPD-6223 InChI InChI=1S/C20H26O7/c1-9-5-19-6-10(9)3-4-12(19)20(17(26)27)8-11(21)7-18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11+,12+,13+,14+,18+,19-,20+/m0/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 +CPD-6223 InChIKey FDSHYIREUMEWEX-UZMKBTEQSA-K Marvin 26.1 7 2026-09-18 +CPD-6224 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@H](O)[C@@H]1O)OC2=O)C(=C)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +CPD-6224 InChI 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SGZFJWQQBHYNNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6364 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-6364 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-6364 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6365 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 +CPD-6365 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-18 +CPD-6365 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6366 SMILE COc1ccc2N(O)C(=O)C(O)Oc2c1 C9H9NO5 0 Marvin 26.1 7 2026-09-18 +CPD-6366 InChI InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 C9H9NO5 0 Marvin 26.1 7 2026-09-18 +CPD-6366 InChIKey GDNZNIJPBQATCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6367 SMILE OC1Oc2cc(O)ccc2N(O)C1=O C8H7NO5 0 Marvin 26.1 7 2026-09-18 +CPD-6367 InChI InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H C8H7NO5 0 Marvin 26.1 7 2026-09-18 +CPD-6367 InChIKey OUEXBJICCHIILG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-637 SMILE Cc1cccc(O)c1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-637 InChI InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-637 InChIKey HCJMNOSIAGSZBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-638 SMILE C[C@@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O5 -1 Marvin 26.1 7 2026-09-18 +CPD-638 InChI InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17-,18+,19-,20-/m0/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 +CPD-638 InChIKey KSBJAONOPKRVRR-LTTRRGSQSA-M Marvin 26.1 7 2026-09-18 +CPD-639 SMILE CC(O)C[N+](C)(C)C C6H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-639 InChI InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C6H16NO 1 Marvin 26.1 7 2026-09-18 +CPD-639 InChIKey JPKKMFOXWKNEEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-640 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-640 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-640 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +CPD-6401 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 +CPD-6401 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 +CPD-6401 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +CPD-6402 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 +CPD-6402 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 +CPD-6402 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +CPD-6403 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S2 -3 Marvin 26.1 7 2026-09-18 +CPD-6403 InChI InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S2 -3 Marvin 26.1 7 2026-09-18 +CPD-6403 InChIKey BGNRTMCCDBRFLL-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +CPD-6404 SMILE COc1ccc2[NH+]=C([O-])C(O)Oc2c1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD-6404 InChI InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) C9H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD-6404 InChIKey NDEPTLCFICMYLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6405 SMILE [O-]C1=[NH+]c2ccccc2OC1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6405 InChI InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) C8H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-6405 InChIKey QRCGFTXRXYMJOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-641 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD-641 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD-641 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 +CPD-642 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 +CPD-642 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 +CPD-642 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-18 +CPD-6421 SMILE COC(=O)\C=C\c1ccccc1 C10H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-6421 InChI InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ C10H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-6421 InChIKey CCRCUPLGCSFEDV-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +CPD-643 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 +CPD-643 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 +CPD-643 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-18 +CPD-644 SMILE [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-644 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +CPD-644 InChIKey VHVGNTVUSQUXPS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 +CPD-6441 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-6441 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-6441 InChIKey QPJVMBTYPHYUOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6442 SMILE COC(=O)c1ccccc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-6442 InChI InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-6442 InChIKey OSWPMRLSEDHDFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6443 SMILE O=C(OCc1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-6443 InChI InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 C14H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-6443 InChIKey SESFRYSPDFLNCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-645 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +CPD-645 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +CPD-645 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-18 +CPD-647 SMILE OC(C(=O)c1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-647 InChI InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C14H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-647 InChIKey ISAOCJYIOMOJEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-648 SMILE O[C@H](C#N)c1ccc(O)cc1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-648 InChI InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-648 InChIKey HOOOPXDSCKBLFG-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +CPD-6481 SMILE COc1cc(CC=C)ccc1O C10H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-6481 InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 C10H12O2 0 Marvin 26.1 7 2026-09-18 +CPD-6481 InChIKey RRAFCDWBNXTKKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6482 SMILE COc1ccc(CC=C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-6482 InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-6482 InChIKey ZYEMGPIYFIJGTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6483 SMILE Oc1ccc(CC=C)cc1 C9H10O 0 Marvin 26.1 7 2026-09-18 +CPD-6483 InChI InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 C9H10O 0 Marvin 26.1 7 2026-09-18 +CPD-6483 InChIKey RGIBXDHONMXTLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6484 SMILE COc1ccc(CC=C)cc1 C10H12O 0 Marvin 26.1 7 2026-09-18 +CPD-6484 InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 C10H12O 0 Marvin 26.1 7 2026-09-18 +CPD-6484 InChIKey ZFMSMUAANRJZFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6485 SMILE CC(=O)C(O)CO C4H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-6485 InChI InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3 C4H8O3 0 Marvin 26.1 7 2026-09-18 +CPD-6485 InChIKey SEYLPRWNVFCVRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-649 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-649 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-18 +CPD-649 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 +CPD-65 SMILE N#CSCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-18 +CPD-65 InChI InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-18 +CPD-65 InChIKey ABNDFSOIUFLJAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-650 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-650 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-650 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 +CPD-6501 SMILE CC(=O)OCc1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-6501 InChI InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 +CPD-6501 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-651 SMILE CC(=O)[C@]12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 +CPD-651 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44+/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 +CPD-651 InChIKey IOBDBIPWYQGVMM-OQIQSJIMSA-G Marvin 26.1 7 2026-09-18 +CPD-653 SMILE 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InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2 C14H17NO9 0 Marvin 26.1 7 2026-09-18 +CPD-6563 InChIKey OUSLYTBGQGKTME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-657 SMILE NC#N CH2N2 0 Marvin 26.1 7 2026-09-18 +CPD-657 InChI InChI=1S/CH2N2/c2-1-3/h2H2 CH2N2 0 Marvin 26.1 7 2026-09-18 +CPD-657 InChIKey XZMCDFZZKTWFGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-658 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-658 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD-658 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 +CPD-659 SMILE [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-659 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-659 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-18 +CPD-66 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-66 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-18 +CPD-66 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-660 SMILE O[C@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-660 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-660 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +CPD-6601 SMILE CC(C)C[C@@H](N=C([O-])CN=C([O-])C(C)(C)N=C([O-])[C@@H](N=C([O-])C(C)(C)N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])[C@@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCN1C(=O)C(C)(C)N=C(C)[O-])C(C)C)C([O-])=NC(C)(C)C(=O)N1CCC[C@H]1C(C)[NH2+][C@H](C(C)C)C([O-])=NC(C)(C)C([O-])=NC(C)(C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@H](CO)Cc1ccccc1 C93H135N22O24 -19 Marvin 26.1 7 2026-09-18 +CPD-6601 InChI 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COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O C21H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-6602 InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- C21H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-6602 InChIKey ZIUSSTSXXLLKKK-KOBPDPAPSA-N Marvin 26.1 7 2026-09-18 +CPD-661 SMILE [O-]C(=O)C#C C3HO2 -1 Marvin 26.1 7 2026-09-18 +CPD-661 InChI InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1 C3HO2 -1 Marvin 26.1 7 2026-09-18 +CPD-661 InChIKey UORVCLMRJXCDCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-662 SMILE CC(=O)[C@]12N\C(=C/C3=[NH+]C(CC4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 +CPD-662 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44?,45+/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 +CPD-662 InChIKey OUPXZNRNMLYOGK-YMEZBZPWSA-G Marvin 26.1 7 2026-09-18 +CPD-6622 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O C27H30O11 0 Marvin 26.1 7 2026-09-18 +CPD-6622 InChI InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3/b7-3+,8-4+,17-13-/t23-,24-,25+,26-,27-/m1/s1 C27H30O11 0 Marvin 26.1 7 2026-09-18 +CPD-6622 InChIKey SHKKKJAZAXOQJJ-LVCGPBKYSA-N Marvin 26.1 7 2026-09-18 +CPD-6623 SMILE 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InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-6742 InChIKey MRVYFOANPDTYBY-XCMZKKERSA-F Marvin 26.1 7 2026-09-18 +CPD-6743 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-6743 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-6743 InChIKey MRVYFOANPDTYBY-FTYOSCRSSA-F Marvin 26.1 7 2026-09-18 +CPD-6744 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-6744 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-6744 InChIKey GKDKOMAJZATYAY-UOTPTPDRSA-H Marvin 26.1 7 2026-09-18 +CPD-6745 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-6745 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5-,6+ C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-6745 InChIKey GKDKOMAJZATYAY-QWBQGLJISA-H Marvin 26.1 7 2026-09-18 +CPD-6746 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-6746 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6+ C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-6746 InChIKey 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InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43?,44+/m1/s1 C44H47N4O16 -7 Marvin 26.1 7 2026-09-18 +CPD-675 InChIKey SOHWQLUTRKYCGZ-YBYDRZSWSA-G Marvin 26.1 7 2026-09-18 +CPD-676 SMILE Oc1ccc(\C=C\C([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-676 InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-676 InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 +CPD-6761 SMILE O\C(=C\C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-6761 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+ C5H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-6761 InChIKey VHTQQDXPNUTMNB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +CPD-677 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-677 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD-677 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD-678 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-18 +CPD-678 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-18 +CPD-678 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-6781 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-6781 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 +CPD-6781 InChIKey MRVYFOANPDTYBY-JIGFOQOZSA-F Marvin 26.1 7 2026-09-18 +CPD-6782 SMILE O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-6782 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 +CPD-6782 InChIKey GKDKOMAJZATYAY-PTQMNWPWSA-H Marvin 26.1 7 2026-09-18 +CPD-6783 SMILE O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-6783 InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4-,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD-6783 InChIKey PUVHMWJJTITUGO-PTQMNWPWSA-J Marvin 26.1 7 2026-09-18 +CPD-679 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49N4O16 -7 Marvin 26.1 7 2026-09-18 +CPD-679 InChI InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C44H49N4O16 -7 Marvin 26.1 7 2026-09-18 +CPD-679 InChIKey KIAIWUYRVXWYAI-VFRONJJUSA-G Marvin 26.1 7 2026-09-18 +CPD-68 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-68 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-68 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-680 SMILE [NH3+][C@@H](CC(Cl)=C)C([O-])=O C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-680 InChI InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 +CPD-680 InChIKey WLZNZXQYFWOBGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-6801 SMILE CC(=O)CC1=CC(=O)c2c(C)cc([O-])cc2O1 C13H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-6801 InChI InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3/p-1 C13H11O4 -1 Marvin 26.1 7 2026-09-18 +CPD-6801 InChIKey JHELBXAAAYUKCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-681 SMILE ClCCl CH2Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-681 InChI InChI=1S/CH2Cl2/c2-1-3/h1H2 CH2Cl2 0 Marvin 26.1 7 2026-09-18 +CPD-681 InChIKey YMWUJEATGCHHMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-682 SMILE CC(C)[C@@]12C[C@@H]1[C@](C)(O)CC2 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-682 InChI InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-682 InChIKey KXSDPILWMGFJMM-OPRDCNLKSA-N Marvin 26.1 7 2026-09-18 +CPD-683 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +CPD-683 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 +CPD-683 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-18 +CPD-684 SMILE C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-684 InChI InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+ C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-684 InChIKey ZJMVJDFTNPZVMB-QOCMWZQCSA-N Marvin 26.1 7 2026-09-18 +CPD-685 SMILE CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-685 InChI InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 +CPD-685 InChIKey IAIHUHQCLTYTSF-QXFUBDJGSA-N Marvin 26.1 7 2026-09-18 +CPD-686 SMILE CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 +CPD-686 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 +CPD-686 InChIKey IGCZFSMEIXUSJY-FKUSVXTQSA-G Marvin 26.1 7 2026-09-18 +CPD-6862 SMILE CC1=CC(O)=CC(=O)O1 C6H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-6862 InChI InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 +CPD-6862 InChIKey NSYSSMYQPLSPOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-687 SMILE C\C1=C2\N[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 +CPD-687 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 +CPD-687 InChIKey ALLJLLMNGBKZLT-BRPYDKQXSA-I Marvin 26.1 7 2026-09-18 +CPD-688 SMILE C\C1=C2\N[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 +CPD-688 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 +CPD-688 InChIKey BYLRAQWTUVCQLV-BRPYDKQXSA-I Marvin 26.1 7 2026-09-18 +CPD-6881 SMILE Oc1cc(O)c(C(=O)c2ccccc2)c(O)c1 C13H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-6881 InChI InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H C13H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-6881 InChIKey CPEXFJVZFNYXGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6882 SMILE Oc1cccc2C(=O)c3c(O)cc([O-])cc3Oc12 C13H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6882 InChI InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H/p-1 C13H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6882 InChIKey XESIWQIMUSNPRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-6883 SMILE Oc1ccc2Oc3cc([O-])cc(O)c3C(=O)c2c1 C13H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6883 InChI InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H/p-1 C13H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6883 InChIKey JJUNZBRHHGLJQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-6884 SMILE Oc1cc2C(=O)c3c(O)cc([O-])cc3Oc2cc1[O-] C13H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6884 InChI InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H/p-2 C13H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6884 InChIKey ZHTQCPCDXKMMLU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-6885 SMILE Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1 C13H8O6 0 Marvin 26.1 7 2026-09-18 +CPD-6885 InChI InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H C13H8O6 0 Marvin 26.1 7 2026-09-18 +CPD-6885 InChIKey MPXAWSABMVLIBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6886 SMILE Oc1cc([O-])cc2Oc3c(O)c([O-])ccc3C(=O)c12 C13H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6886 InChI InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H/p-2 C13H6O6 -2 Marvin 26.1 7 2026-09-18 +CPD-6886 InChIKey CCEBJWKUMKKCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-689 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 +CPD-689 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 +CPD-689 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +CPD-69 SMILE [O-]C#N CNO -1 Marvin 26.1 7 2026-09-18 +CPD-69 InChI InChI=1S/CHNO/c2-1-3/h3H/p-1 CNO -1 Marvin 26.1 7 2026-09-18 +CPD-69 InChIKey XLJMAIOERFSOGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-690 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 +CPD-690 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 +CPD-690 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 +CPD-6901 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-6901 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-6901 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-18 +CPD-691 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 +CPD-691 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 +CPD-691 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 +CPD-692 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-692 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-692 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 +CPD-693 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-693 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 +CPD-693 InChIKey JLIDBLDQVAYHNE-YKALOCIXSA-M Marvin 26.1 7 2026-09-18 +CPD-694 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 +CPD-694 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 +CPD-694 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 +CPD-6941 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 +CPD-6941 InChI InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 +CPD-6941 InChIKey UDPGUMQDCGORJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-6942 SMILE NC(=[NH2+])NCCCCC([O-])=O C6H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-6942 InChI InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C6H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-6942 InChIKey UKUBCVAQGIZRHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6943 SMILE NC(=[NH2+])NCCCCCC([O-])=O C7H15N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-6943 InChI InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10) C7H15N3O2 0 Marvin 26.1 7 2026-09-18 +CPD-6943 InChIKey NSDYIDKTTPXCRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6944 SMILE NC(=[NH2+])NOCCC([O-])=N C4H10N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-6944 InChI InChI=1S/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8) C4H10N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-6944 InChIKey YIKFZYLCEQFNSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6945 SMILE NC(=[NH2+])NCCCCC(O)=N C6H15N4O 1 Marvin 26.1 7 2026-09-18 +CPD-6945 InChI InChI=1S/C6H14N4O/c7-5(11)3-1-2-4-10-6(8)9/h1-4H2,(H2,7,11)(H4,8,9,10)/p+1 C6H15N4O 1 Marvin 26.1 7 2026-09-18 +CPD-6945 InChIKey SXCPWPDVSBBIAL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-6947 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C30H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-6947 InChI InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C30H44O2 0 Marvin 26.1 7 2026-09-18 +CPD-6947 InChIKey UDYIPZFWVJJQJF-KQPZCCJBSA-N Marvin 26.1 7 2026-09-18 +CPD-6948 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-6948 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-6948 InChIKey JFSHUTJDVKUMTJ-QHPUVITPSA-N Marvin 26.1 7 2026-09-18 +CPD-6949 SMILE C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-6949 InChI InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-6949 InChIKey XWMMEBCFHUKHEX-ZJJHUPNDSA-N Marvin 26.1 7 2026-09-18 +CPD-695 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD-695 InChI InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD-695 InChIKey CZEMYYICWZPENF-VOLTXKGXSA-L Marvin 26.1 7 2026-09-18 +CPD-6950 SMILE C[C@H]1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC=C1C C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-6950 InChI 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CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-697 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 +CPD-697 InChIKey IXVMHGVQKLDRKH-KNBKMWSGSA-N Marvin 26.1 7 2026-09-18 +CPD-6970 SMILE CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-6970 InChI InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-18 +CPD-6970 InChIKey RMOGWMIKYWRTKW-UONOGXRCSA-N Marvin 26.1 7 2026-09-18 +CPD-6971 SMILE C[C@@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O4 -1 Marvin 26.1 7 2026-09-18 +CPD-6971 InChI InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14-,15-,18+,19-,20+/m1/s1 C20H25O4 -1 Marvin 26.1 7 2026-09-18 +CPD-6971 InChIKey MXCOJKLBLFWFNI-IATJTFMBSA-M Marvin 26.1 7 2026-09-18 +CPD-6972 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-6972 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-6972 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-18 +CPD-6974 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5 C20H25O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6974 InChI InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18+,19-,20+/m1/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6974 InChIKey QYXZQZMPZUEEML-SHJCSGKRSA-M Marvin 26.1 7 2026-09-18 +CPD-6975 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6975 InChI InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6975 InChIKey SEEGHKWOBVVBTQ-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 +CPD-6976 SMILE Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C([O-])=O)cc1 C18H15O6 -1 Marvin 26.1 7 2026-09-18 +CPD-6976 InChI 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InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-6996 InChIKey UABMFOBSIHSWFQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-6997 SMILE OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-6997 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-18 +CPD-6997 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-6998 SMILE Oc1ccc(cc1)C1=COc2cc([O-])c(O)cc2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6998 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 +CPD-6998 InChIKey GYLUFQJZYAJQDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe] Fe4S4 0 Marvin 26.1 7 2026-09-18 +CPD-7 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2 Fe4S4 0 Marvin 26.1 7 2026-09-18 +CPD-7 InChIKey PTTXNOSMDBWCQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-70 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)C(O)[C@@H](O)C[*])[C@H](O)[C@H](O)COP([O-])([O-])=O C18H36NO22P3 -3 Marvin 26.1 7 2026-09-18 +CPD-700 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 +CPD-700 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +CPD-700 InChIKey ZEPNVCGPJXYABB-LOIOQLKMSA-N Marvin 26.1 7 2026-09-18 +CPD-7000 SMILE CC(C)C=O C4H8O 0 Marvin 26.1 7 2026-09-18 +CPD-7000 InChI InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-18 +CPD-7000 InChIKey AMIMRNSIRUDHCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7002 SMILE C[C@@H](CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)CC\C=C(/C)CCC=C(C)C C20H35O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-7002 InChI InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+/t19-/m1/s1 C20H35O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-7002 InChIKey YJGANOFPASCZBK-WCNZLWBOSA-K Marvin 26.1 7 2026-09-18 +CPD-7003 SMILE C[C@H](CCC[C@H](C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H37O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-7003 InChI InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H37O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-7003 InChIKey VZBGWADXUJSBTI-PYDDKJGSSA-K Marvin 26.1 7 2026-09-18 +CPD-7004 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H71MgN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-7004 InChI InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,26,28-30,33,37,41,51,57,61H,1,14-17,19,21-25,27H2,2-12H3;/q;+2/p+1/b32-20+,34-26+,42-28-,43-29-,47-30-,52-50-;/t33-,37+,41+,51?;/m1./s1 C55H71MgN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-7004 InChIKey NZQNKVRPFQWCAF-UPOLZRBWSA-O Marvin 26.1 7 2026-09-18 +CPD-7005 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H69MgN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-7005 InChI InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51,57,61H,1,14-17,19,21,23-25,27H2,2-12H3;/q;+2/p+1/b32-20+,33-22+,34-26+,42-28-,43-29-,47-30-,52-50-;/t37-,41-,51?;/m0./s1 C55H69MgN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-7005 InChIKey DEUDRJWHLUJFMK-GKQRUGJESA-O Marvin 26.1 7 2026-09-18 +CPD-7006 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H73MgN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-7006 InChI InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,26,28-30,32-33,37,41,51,57,61H,1,14-17,19-25,27H2,2-12H3;/q;+2/p+1/b34-26+,42-28-,43-29-,47-30-,52-50-;/t32-,33-,37+,41+,51?;/m1./s1 C55H73MgN4O5 3 Marvin 26.1 7 2026-09-18 +CPD-7006 InChIKey HKFQBKGKPQYTLF-JLPYUTONSA-O Marvin 26.1 7 2026-09-18 +CPD-701 SMILE Cc1ccc(cc1)[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-701 InChI InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD-701 InChIKey ZPTVNYMJQHSSEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7010 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C21H30NO12 1 Marvin 26.1 7 2026-09-18 +CPD-7013 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C)[C@@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H64MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-7014 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H31MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-7015 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(CO):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-7016 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 +CPD-7016 InChI 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-1 Marvin 26.1 7 2026-09-18 +CPD-7062 InChI InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-/t16-,20-,31+/m0/s1 C35H33N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-7062 InChIKey PROPHBCDMQAJMH-HSJXTSEBSA-M Marvin 26.1 7 2026-09-18 +CPD-7063 SMILE CCc1c(C)c(C=O)[nH]c1\C=C1/NC2=C(C1C)C(=O)C(C(=O)OC)=C2C1=[NH+]\C(=C/C2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H38N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-7063 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,17-18,21,23,36,38H,2,8,10-11H2,1,3-7H3,(H,39,44)(H,41,42)/b22-12-,24-13-/t17-,18?,21-,23?/m0/s1 C35H38N4O7 0 Marvin 26.1 7 2026-09-18 +CPD-7063 InChIKey PJGBYPQHPQSRCX-ZTDHCWFWSA-N Marvin 26.1 7 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C27H34O14 0 Marvin 26.1 7 2026-09-18 +CPD-7067 InChI InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1 C27H34O14 0 Marvin 26.1 7 2026-09-18 +CPD-7067 InChIKey CWBZAESOUBENAP-IKACCGSXSA-N Marvin 26.1 7 2026-09-18 +CPD-7069 SMILE COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1O C28H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-7069 InChI InChI=1S/C28H36O15/c1-11-21(33)23(35)25(37)27(41-11)40-10-19-22(34)24(36)26(38)28(43-19)42-13-8-16(31)20(17(32)9-13)14(29)5-3-12-4-6-18(39-2)15(30)7-12/h4,6-9,11,19,21-28,30-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H36O15 0 Marvin 26.1 7 2026-09-18 +CPD-7069 InChIKey RLZYBHOBTOBLGG-PJOVQGMDSA-N Marvin 26.1 7 2026-09-18 +CPD-707 SMILE 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COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 C28H34O15 0 Marvin 26.1 7 2026-09-18 +CPD-7074 InChI InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26?,27+,28+/m0/s1 C28H34O15 0 Marvin 26.1 7 2026-09-18 +CPD-7074 InChIKey ARGKVCXINMKCAZ-VMUFPGRYSA-N Marvin 26.1 7 2026-09-18 +CPD-7075 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C28H34O15 0 Marvin 26.1 7 2026-09-18 +CPD-7075 InChI InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H34O15 0 Marvin 26.1 7 2026-09-18 +CPD-7075 InChIKey QUQPHWDTPGMPEX-QJBIFVCTSA-N Marvin 26.1 7 2026-09-18 +CPD-7076 SMILE CCC(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7076 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7076 InChIKey WLAMNBDJUVNPJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7077 SMILE C\C=C(/C)C([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7077 InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ C5H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7077 InChIKey UIERETOOQGIECD-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +CPD-7078 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-7078 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9-,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD-7078 InChIKey JAGVZTPGBCMIPN-HVMPVDAASA-L Marvin 26.1 7 2026-09-18 +CPD-7079 SMILE COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-7079 InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-7079 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 +CPD-708 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-708 InChI InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-708 InChIKey CPQUIAPJXYFMHN-PODYLUTMSA-N Marvin 26.1 7 2026-09-18 +CPD-7080 SMILE COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-7080 InChI InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-18 +CPD-7080 InChIKey HMUJXQRRKBLVOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7081 SMILE CC[C@H]1C[C@]1(N=C(O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(C)=C C20H29NO2 0 Marvin 26.1 7 2026-09-18 +CPD-7081 InChI InChI=1S/C20H29NO2/c1-5-13-9-16-15(7-8-18(16)22)17(10-13)19(23)21-20(12(3)4)11-14(20)6-2/h10,13-16H,3,5-9,11H2,1-2,4H3,(H,21,23)/t13-,14+,15+,16+,20+/m1/s1 C20H29NO2 0 Marvin 26.1 7 2026-09-18 +CPD-7081 InChIKey YKXGLBBFZOVSBK-HYUNPYRHSA-N Marvin 26.1 7 2026-09-18 +CPD-7082 SMILE N#[CH]~[K+] CHKN 1 Marvin 26.1 7 2026-09-18 +CPD-7084 SMILE [S-]C(=[NH2+])Nc1ccccc1 C7H8N2S 0 Marvin 26.1 7 2026-09-18 +CPD-7084 InChI InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) C7H8N2S 0 Marvin 26.1 7 2026-09-18 +CPD-7084 InChIKey FULZLIGZKMKICU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7087 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-18 +CPD-7087 InChI InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 C15H12O8 0 Marvin 26.1 7 2026-09-18 +CPD-7087 InChIKey KJXSIXMJHKAJOD-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 +CPD-7088 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O8 0 Marvin 26.1 7 2026-09-18 +CPD-7088 InChI InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 C15H14O8 0 Marvin 26.1 7 2026-09-18 +CPD-7088 InChIKey ZEACOKJOQLAYTD-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +CPD-709 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-709 InChI InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 +CPD-709 InChIKey DDJMOMHMVFXEQF-JBQSTXLYSA-N Marvin 26.1 7 2026-09-18 +CPD-7090 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-7090 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 +CPD-7090 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7092 SMILE C[C@]12C3C(OC1=O)C=C1C[C@@](C)(CCC1[C@@]3(C)CCC2=O)C=C C20H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-7092 InChI InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13?,14?,16?,18-,19-,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 +CPD-7092 InChIKey MPHXYQVSOFGNEN-QCZCYNOHSA-N Marvin 26.1 7 2026-09-18 +CPD-7093 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-7093 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-7093 InChIKey QOWLIQGNZBOQNG-JECYIRHJSA-N Marvin 26.1 7 2026-09-18 +CPD-7094 SMILE C[C@H]1C2CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]3(C)[C@@H]2C(=O)C=C1C=C C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-7094 InChI InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13?,15-,16-,17+,20-/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-7094 InChIKey XVEOIKIXOSKAFL-HLVXAQHSSA-N Marvin 26.1 7 2026-09-18 +CPD-7096 SMILE Oc1ccc(cc1)-c1ccc2c([O-])cc(O)cc2[o+]1 C15H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-7096 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18) C15H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-7096 InChIKey ZKMZBAABQFUXFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7097 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-7097 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-7097 InChIKey XDSYKASBVOZOAG-JYBIWHBTSA-N Marvin 26.1 7 2026-09-18 +CPD-7099 SMILE C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC([O-])=NC(=O)C1 C15H22NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-7099 InChI InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/p-1/t8-,9-,11-,12+/m0/s1 C15H22NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-7099 InChIKey YPHMISFOHDHNIV-FSZOTQKASA-M Marvin 26.1 7 2026-09-18 +CPD-71 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-71 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-71 InChIKey MNYDLIUNNOCPHG-FJWDCHQMSA-I Marvin 26.1 7 2026-09-18 +CPD-710 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O 0 Marvin 26.1 7 2026-09-18 +CPD-710 InChI InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 +CPD-710 InChIKey ARYTXMNEANMLMU-ATEDBJNTSA-N Marvin 26.1 7 2026-09-18 +CPD-7100 SMILE CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-7100 InChI InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-7100 InChIKey HIIZAGQWABAMRR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-7101 SMILE Cc1c(CC([O-])=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 +CPD-7101 InChI InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/p-1/t20-/m1/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 +CPD-7108 InChIKey DRSITEVYZGOOQG-HXUWFJFHSA-M Marvin 26.1 7 2026-09-18 +CPD-7109 SMILE CC(C)CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-7109 InChI InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-7109 InChIKey LWLGKGHHVBVDKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-711 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-711 InChI InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-711 InChIKey XOCKKQKIUYNBRG-XYCVKZCMSA-N Marvin 26.1 7 2026-09-18 +CPD-7110 SMILE CC(C)CC(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7110 InChI InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7110 InChIKey LSDULPZJLTZEFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7111 SMILE CC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C25H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7111 InChI InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1 C25H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7111 InChIKey UNCDMWKTFLUPHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7113 SMILE CCCCC\C=C/C\C=C/C(O)C(O)CCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7113 InChI 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Marvin 26.1 7 2026-09-18 +CPD-7157 SMILE COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-7157 InChI InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C19H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-7157 InChIKey JKUJKKGMOZDDJV-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-18 +CPD-7158 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O4 0 Marvin 26.1 7 2026-09-18 +CPD-7158 InChI InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H82O4 0 Marvin 26.1 7 2026-09-18 +CPD-7158 InChIKey ALAJATOGWWBPQT-NSCWJZNLSA-N Marvin 26.1 7 2026-09-18 +CPD-716 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-18 +CPD-716 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-18 +CPD-716 InChIKey SBSXXCCMIWEPEE-GZKYLSGOSA-N Marvin 26.1 7 2026-09-18 +CPD-7162 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 +CPD-7162 InChI 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31 -1 Marvin 26.1 7 2026-09-18 +CPD-7189 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7189 InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7189 InChIKey RZPAXNJLEKLXNO-QUOSNDFLSA-N Marvin 26.1 7 2026-09-18 +CPD-719 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-18 +CPD-719 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-18 +CPD-719 InChIKey SBSXXCCMIWEPEE-SELDZKRUSA-N Marvin 26.1 7 2026-09-18 +CPD-7190 SMILE CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-7190 InChI InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-7190 InChIKey YCZQDKIUGZGCAN-REJZWNMHSA-N Marvin 26.1 7 2026-09-18 +CPD-7191 SMILE C\C=C(\C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-7191 InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3/b20-7-/t19-,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-7191 InChIKey IYBGBNAVLWUPQU-YFTYSLQTSA-N Marvin 26.1 7 2026-09-18 +CPD-7192 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-7192 InChI InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-7192 InChIKey IPYACDRNRIVGLI-DNFOGROMSA-N Marvin 26.1 7 2026-09-18 +CPD-7193 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 +CPD-7193 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 +CPD-7193 InChIKey QYIXCDOBOSTCEI-FBVYSKEZSA-N Marvin 26.1 7 2026-09-18 +CPD-7196 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-7196 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD-7196 InChIKey SZCBXWMUOPQSOX-NLNQYMAJSA-N Marvin 26.1 7 2026-09-18 +CPD-7197 SMILE C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C C27H36O3 0 Marvin 26.1 7 2026-09-18 +CPD-7197 InChI 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CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-18 +CPD-720 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 +CPD-720 InChIKey WPHVOXMMNSLJSF-DAWJDVIISA-N Marvin 26.1 7 2026-09-18 +CPD-7200 SMILE CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C13H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-7200 InChI InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1 C13H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-7200 InChIKey HFRZSVYKDDZRQY-MVIFTORASA-N Marvin 26.1 7 2026-09-18 +CPD-7201 SMILE CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C13H20O3 0 Marvin 26.1 7 2026-09-18 +CPD-7201 InChI InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1 C13H20O3 0 Marvin 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SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H40O 0 Marvin 26.1 7 2026-09-18 +CPD-7206 InChI InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H40O 0 Marvin 26.1 7 2026-09-18 +CPD-7206 InChIKey DFMMVLFMMAQXHZ-DOKBYWHISA-N Marvin 26.1 7 2026-09-18 +CPD-7207 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=O C17H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-7207 InChI InChI=1S/C17H20O2/c1-15(10-6-11-17(3)14-19)8-4-5-9-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-9+,17-11+ C17H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-7207 InChIKey OATKIQKYFYPALV-LIIBWLHSSA-N Marvin 26.1 7 2026-09-18 +CPD-721 SMILE COc1cc(cc(O)c1O)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-721 InChI InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 +CPD-721 InChIKey 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InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7221 InChIKey XEMIVMKTVGRFTD-REDSNERGSA-I Marvin 26.1 7 2026-09-18 +CPD-7222 SMILE CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7222 InChI 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InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/p-3/t7-/m0/s1 C9H14N2O7P -3 Marvin 26.1 7 2026-09-18 +CPD-7225 InChIKey KUGZSRGMHASJIM-ZETCQYMHSA-K Marvin 26.1 7 2026-09-18 +CPD-7227 SMILE OC(CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD-7227 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9?/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD-7227 InChIKey CUZKLRTTYZOCSD-JVIMKECRSA-L Marvin 26.1 7 2026-09-18 +CPD-7228 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD-7228 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD-7228 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 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InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-7230 InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-18 +CPD-7231 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-7231 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-7231 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 +CPD-7233 SMILE CC(=O)Cc1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-18 +CPD-7233 InChI InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O 0 Marvin 26.1 7 2026-09-18 +CPD-7233 InChIKey QCCDLTOVEPVEJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7234 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 +CPD-7234 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 +CPD-7234 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-18 +CPD-7235 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-7235 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 +CPD-7235 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-M Marvin 26.1 7 2026-09-18 +CPD-7236 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7236 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7236 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-18 +CPD-7237 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-7237 InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 +CPD-7237 InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N Marvin 26.1 7 2026-09-18 +CPD-7238 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-7238 InChI InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-7238 InChIKey APYVEUGLZHAHDJ-TVRYRFOISA-N Marvin 26.1 7 2026-09-18 +CPD-7239 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7239 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7239 InChIKey IOWMKBFJCNLRTC-XWXSNNQWSA-N Marvin 26.1 7 2026-09-18 +CPD-724 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-18 +CPD-724 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-18 +CPD-724 InChIKey CVXIEYXJQSRIAC-KLUYZAHOSA-N Marvin 26.1 7 2026-09-18 +CPD-7240 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7240 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7240 InChIKey IOWMKBFJCNLRTC-RNCHBCSGSA-N Marvin 26.1 7 2026-09-18 +CPD-7242 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7242 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7242 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 +CPD-7243 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7243 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7243 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-18 +CPD-7244 SMILE [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-7244 InChI InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 +CPD-7244 InChIKey UMYDVEVERVKIFT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-7245 SMILE [O-]C(=O)C1CC(=NC2=C1c1[nH]c(cc1C(=O)C2=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-7245 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h2-3,15H,1H2,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 +CPD-7245 InChIKey OXKICPFMIQVYCB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-7246 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-7246 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +CPD-7246 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-18 +CPD-7247 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-7247 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-7247 InChIKey OVBOQVAIYMSUDT-HRYGCDPOSA-N Marvin 26.1 7 2026-09-18 +CPD-7248 SMILE CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-7248 InChI InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C19H30O4 0 Marvin 26.1 7 2026-09-18 +CPD-7248 InChIKey VMEGFMNVSYVVOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7249 SMILE CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O C19H32O4 0 Marvin 26.1 7 2026-09-18 +CPD-7249 InChI InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C19H32O4 0 Marvin 26.1 7 2026-09-18 +CPD-7249 InChIKey FZPHMACGWIAGFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-725 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-725 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD-725 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 +CPD-7250 SMILE [O-]S(=O)C[C@H]([NH2+][*])C([*])=O C3H5NO3S 0 Marvin 26.1 7 2026-09-18 +CPD-7251 SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 +CPD-7252 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-7252 InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 +CPD-7252 InChIKey SQFSKOYWJBQGKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7257 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 +CPD-7257 InChI 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7 2026-09-18 +CPD-7279 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-7279 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD-7279 InChIKey ZTALKMXOHWQNIA-TVBSHJCBSA-N Marvin 26.1 7 2026-09-18 +CPD-728 SMILE CC\C=C/C[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-728 InChI InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-728 InChIKey YZBZORUZOSCZRN-DCUPSMFCSA-M Marvin 26.1 7 2026-09-18 +CPD-7280 SMILE C\C(CC=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]12OC1C[C@H](O)CC2(C)C C25H34O3 0 Marvin 26.1 7 2026-09-18 +CPD-7280 InChI 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InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-7287 InChIKey FYHRJWMENCALJY-YSQMORBQSA-N Marvin 26.1 7 2026-09-18 +CPD-7289 SMILE O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-7289 InChI InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 +CPD-7289 InChIKey QPIOQLJXMZWNFJ-LJASKYJCSA-L Marvin 26.1 7 2026-09-18 +CPD-729 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD-729 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 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CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H50N2O 0 Marvin 26.1 7 2026-09-18 +CPD-7323 InChI InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H50N2O 0 Marvin 26.1 7 2026-09-18 +CPD-7323 InChIKey VRHMBACMYZITGD-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 +CPD-734 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-734 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 +CPD-734 InChIKey ZNJFBWYDHIGLCU-HWKXXFMVSA-M Marvin 26.1 7 2026-09-18 +CPD-7366 SMILE Cc1ccc(O)c(N)c1 C7H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-7366 InChI InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 C7H9NO 0 Marvin 26.1 7 2026-09-18 +CPD-7366 InChIKey ZMXYNJXDULEQCK-UHFFFAOYSA-N 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Marvin 26.1 7 2026-09-18 +CPD-7556 InChIKey CZSSHKCZSDDOAH-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 +CPD-7557 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-7557 InChI InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-7557 InChIKey SVAPNGMAOHQQFJ-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 +CPD-7558 SMILE C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-7558 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-7558 InChIKey PIUSZJFEZXYOAT-QTVXIADOSA-N Marvin 26.1 7 2026-09-18 +CPD-7559 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12)C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7559 InChI InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 C15H23O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7559 InChIKey JYGAZEJXUVDYHI-DGTMBMJNSA-M Marvin 26.1 7 2026-09-18 +CPD-7560 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)(OO)C=C12)C([O-])=O C15H23O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7560 InChI InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/p-1/t9-,10-,11+,12+,15?/m1/s1 C15H23O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7560 InChIKey WCRHLQJCUOBAKM-QASSWSFNSA-M Marvin 26.1 7 2026-09-18 +CPD-7561 SMILE C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 C15H22O5 0 Marvin 26.1 7 2026-09-18 +CPD-7561 InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1 C15H22O5 0 Marvin 26.1 7 2026-09-18 +CPD-7561 InChIKey BLUAFEHZUWYNDE-DCJAHCNHSA-N Marvin 26.1 7 2026-09-18 +CPD-7564 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 +CPD-7564 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 +CPD-7564 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +CPD-7590 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 +CPD-7590 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 +CPD-7590 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-18 +CPD-7591 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)[C@@H]2\C=C3/[NH+]=C(C=C4NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-18 +CPD-7591 InChI InChI=1S/C42H54N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-14,16,19-24,28,30,45H,3-12,15,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b25-13?,27-14?,32-16-;/t19-,20?,21?,22-,23+,24+,28?,30-,41-,42-;/m0./s1 C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-18 +CPD-7591 InChIKey IKLJISDWJAQYEG-YIMHMQNZSA-H Marvin 26.1 7 2026-09-18 +CPD-7592 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 +CPD-7592 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20?,21-,22-,23+,24+,28?,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 +CPD-7592 InChIKey IEHAGFYMCUVQAF-VVFRLTQYSA-G Marvin 26.1 7 2026-09-18 +CPD-7598 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-18 +CPD-7598 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C22H37NO2 0 Marvin 26.1 7 2026-09-18 +CPD-7598 InChIKey LGEQQWMQCRIYKG-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 +CPD-76 SMILE CC(C)=CCC\C(CC([O-])=O)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-76 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13-/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-76 InChIKey BVEJAKPMABGOEE-XMLXCZKLSA-H Marvin 26.1 7 2026-09-18 +CPD-7600 SMILE C\C=C/C=O C4H6O 0 Marvin 26.1 7 2026-09-18 +CPD-7600 InChI InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- C4H6O 0 Marvin 26.1 7 2026-09-18 +CPD-7600 InChIKey MLUCVPSAIODCQM-IHWYPQMZSA-N Marvin 26.1 7 2026-09-18 +CPD-7601 SMILE C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-7601 InChI InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t4-,5+,7+,8+,11+/m0/s1 C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 +CPD-7601 InChIKey ICOBJZVHJXQHFU-LJRSMJOYSA-J Marvin 26.1 7 2026-09-18 +CPD-7602 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C16H17N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-7602 InChI InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1 C16H17N3O7 0 Marvin 26.1 7 2026-09-18 +CPD-7602 InChIKey HJMIIBXYFPJZBP-XQQFMLRXSA-N Marvin 26.1 7 2026-09-18 +CPD-7606 SMILE CC(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C13H17N5O12P2 -2 Marvin 26.1 7 2026-09-18 +CPD-7606 InChI InChI=1S/C13H19N5O12P2/c1-5(13(21)22)29-32(25,26)30-31(23,24)27-2-6-8(19)9(20)12(28-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O12P2 -2 Marvin 26.1 7 2026-09-18 +CPD-7606 InChIKey GNHJZURRZMWLRO-NRJACJQQSA-L Marvin 26.1 7 2026-09-18 +CPD-7607 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +CPD-7607 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +CPD-7607 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 +CPD-7608 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)C2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-7608 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-7608 InChIKey NTWLPZMPTFQYQI-PXOHOISBSA-N Marvin 26.1 7 2026-09-18 +CPD-7609 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-7609 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20?,21?,22?,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-7609 InChIKey ZEGUWBQDYDXBNS-CVPOBCMLSA-N Marvin 26.1 7 2026-09-18 +CPD-761 SMILE [O-]C(=O)CC1OC(=O)C=C1C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-761 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 +CPD-761 InChIKey QPUXSMUBBURPLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-7610 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)C2C1 C30H50O3 0 Marvin 26.1 7 2026-09-18 +CPD-7610 InChI InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20?,21?,22?,23-,24+,26+,27-,28+,29+,30+/m0/s1 C30H50O3 0 Marvin 26.1 7 2026-09-18 +CPD-7610 InChIKey YOQAQNKGFOLRGT-FNBSVUNXSA-N Marvin 26.1 7 2026-09-18 +CPD-7612 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 +CPD-7612 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 +CPD-7612 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-18 +CPD-7613 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 +CPD-7613 InChI InChI=1S/C34H43N6O21P/c1-14(29(50)36-19(32(53)54)4-7-24(44)35-18(5-8-25(45)46)31(52)37-20(33(55)56)6-9-26(47)48)61-62(58,59)60-13-23(43)27(49)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)51/h2-3,10-11,14,18-20,22-23,27,42-43,49H,4-9,12-13H2,1H3,(H,35,44)(H,36,50)(H,37,52)(H,45,46)(H,47,48)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,51,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 +CPD-7613 InChIKey INRWYVKPDWNECI-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 +CPD-7614 SMILE O=Cc1cccc2ccccc12 C11H8O 0 Marvin 26.1 7 2026-09-18 +CPD-7614 InChI InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H C11H8O 0 Marvin 26.1 7 2026-09-18 +CPD-7614 InChIKey SQAINHDHICKHLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7615 SMILE [O-]C(=O)c1cccc2ccccc12 C11H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7615 InChI InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1 C11H7O2 -1 Marvin 26.1 7 2026-09-18 +CPD-7615 InChIKey LNETULKMXZVUST-UHFFFAOYSA-M 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InChI InChI=1S/C14H18N2O2/c15-6-5-11-1-3-13(4-2-11)17-9-12-7-14(8-16)18-10-12/h1-4,7,10H,5-6,8-9,15-16H2/p+2 C14H20N2O2 2 Marvin 26.1 7 2026-09-18 +CPD-7645 InChIKey LTQYLODCHJEYLN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-7646 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)cc2)co1 C19H25N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-7646 InChI InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/t17-/m0/s1 C19H25N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-7646 InChIKey NYIWEBCNBZGUSO-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +CPD-7647 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)cc2)co1 C24H30N4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-7647 InChI InChI=1S/C24H32N4O8/c25-12-18-11-16(14-36-18)13-35-17-3-1-15(2-4-17)9-10-27-21(29)8-6-20(24(33)34)28-22(30)7-5-19(26)23(31)32/h1-4,11,14,19-20H,5-10,12-13,25-26H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2/t19-,20-/m0/s1 C24H30N4O8 -2 Marvin 26.1 7 2026-09-18 +CPD-7647 InChIKey CSWHGZBGPFXBAH-PMACEKPBSA-L Marvin 26.1 7 2026-09-18 +CPD-7648 SMILE CON CH5NO 0 Marvin 26.1 7 2026-09-18 +CPD-7648 InChI InChI=1S/CH5NO/c1-3-2/h2H2,1H3 CH5NO 0 Marvin 26.1 7 2026-09-18 +CPD-7648 InChIKey GMPKIPWJBDOURN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7649 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +CPD-7649 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 +CPD-7649 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7650 SMILE COc1cc(CC[NH3+])ccc1O C9H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-7650 InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-7650 InChIKey DIVQKHQLANKJQO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7651 SMILE COc1cc(CC([O-])=O)ccc1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7651 InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 +CPD-7651 InChIKey QRMZSPFSDQBLIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7652 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-7652 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-18 +CPD-7652 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 +CPD-7654 SMILE Nc1ccccc1C(=O)CC[NH3+] C9H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-7654 InChI InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2/p+1 C9H13N2O 1 Marvin 26.1 7 2026-09-18 +CPD-7654 InChIKey QLPVTIQQFGWSQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7655 SMILE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-7655 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-7655 InChIKey HEGSGKPQLMEBJL-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 +CPD-7656 SMILE C[NH+](CCCOc1ccc(Cl)cc1Cl)CC#C C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 +CPD-7656 InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 +CPD-7656 InChIKey BTFHLQRNAMSNLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7657 SMILE CC(C)([NH3+])Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 +CPD-7657 InChI InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-18 +CPD-7657 InChIKey DHHVAGZRUROJKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7658 SMILE C[C@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 +CPD-7658 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C9H14N 1 Marvin 26.1 7 2026-09-18 +CPD-7658 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +CPD-7659 SMILE C[C@@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 +CPD-7659 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m1/s1 C9H14N 1 Marvin 26.1 7 2026-09-18 +CPD-7659 InChIKey KWTSXDURSIMDCE-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 +CPD-7661 SMILE CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-7661 InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 C18H22O4 0 Marvin 26.1 7 2026-09-18 +CPD-7661 InChIKey HCZKYJDFEPMADG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7662 SMILE CCN(CC)C(=O)C(=C/c1cc(O)c([O-])c(c1)[N+]([O-])=O)\C#N C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-7662 InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5- C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 +CPD-7662 InChIKey JRURYQJSLYLRLN-YHYXMXQVSA-M Marvin 26.1 7 2026-09-18 +CPD-7663 SMILE CC(=O)C(=Cc1cc(O)c([O-])c(c1)[N+]([O-])=O)C(C)=O C12H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-7663 InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3/p-1 C12H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD-7663 InChIKey UPMRZALMHVUCIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7664 SMILE Cc1ccc(cc1)C(=O)c1cc(O)c([O-])c(c1)[N+]([O-])=O C14H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-7664 InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C14H10NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-7664 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-7665 SMILE COc1ccc(CC[NH3+])cc1O C9H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-7665 InChI InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 +CPD-7665 InChIKey WJXQFVMTIGJBFX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7666 SMILE [NH3+]CCc1cc(O)c(O)cc1O C8H12NO3 1 Marvin 26.1 7 2026-09-18 +CPD-7666 InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2/p+1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +CPD-7666 InChIKey DIVDFFZHCJEHGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7667 SMILE [NH3+]Cc1ccc(O)c(O)c1 C7H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD-7667 InChI InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2/p+1 C7H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD-7667 InChIKey YFMPSMITLLBENU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7668 SMILE NC1=CC(=NC(=[NH2+])N1O)N1CCCCC1 C9H16N5O 1 Marvin 26.1 7 2026-09-18 +CPD-7668 InChI InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/p+1 C9H16N5O 1 Marvin 26.1 7 2026-09-18 +CPD-7668 InChIKey ZIMGGGWCDYVHOY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-7669 SMILE CC([O-])=[NH+]c1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-7669 InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD-7669 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7670 SMILE CSC C2H6S 0 Marvin 26.1 7 2026-09-18 +CPD-7670 InChI InChI=1S/C2H6S/c1-3-2/h1-2H3 C2H6S 0 Marvin 26.1 7 2026-09-18 +CPD-7670 InChIKey QMMFVYPAHWMCMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7671 SMILE CS CH4S 0 Marvin 26.1 7 2026-09-18 +CPD-7671 InChI InChI=1S/CH4S/c1-2/h2H,1H3 CH4S 0 Marvin 26.1 7 2026-09-18 +CPD-7671 InChIKey LSDPWZHWYPCBBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7672 SMILE CSCCC([O-])=O C4H7O2S -1 Marvin 26.1 7 2026-09-18 +CPD-7672 InChI InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2S -1 Marvin 26.1 7 2026-09-18 +CPD-7672 InChIKey CAOMCZAIALVUPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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1 Marvin 26.1 7 2026-09-18 +CPD-7679 InChIKey QEMXHQIAXOOASZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7682 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-7682 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-7682 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +CPD-7684 SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc(cc1)[N+]([O-])=O C12H20N4O3 2 Marvin 26.1 7 2026-09-18 +CPD-7684 InChI InChI=1S/C12H18N4O3/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19/h4-7,11H,1-3,8,13-14H2,(H,15,17)/p+2/t11-/m0/s1 C12H20N4O3 2 Marvin 26.1 7 2026-09-18 +CPD-7684 InChIKey VUUNELJIFNFWJC-NSHDSACASA-P Marvin 26.1 7 2026-09-18 +CPD-7688 SMILE [NH3+]C([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-7688 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4?/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-7688 InChIKey LKZIEAUIOCGXBY-DPAZEOEGSA-M Marvin 26.1 7 2026-09-18 +CPD-7689 SMILE [NH3+]C(O)CCC[C@@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-7689 InChI InChI=1S/C6H14N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5?/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 +CPD-7689 InChIKey BFNDLDRNJFLIKE-CNZKWPKMSA-O Marvin 26.1 7 2026-09-18 +CPD-7690 SMILE [NH3+][C@@H](CCC(O)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-7690 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5+/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD-7690 InChIKey JHMRHRMTDUWTBU-LJJLCWGRSA-N Marvin 26.1 7 2026-09-18 +CPD-7692 SMILE CC([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-7692 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD-7692 InChIKey HQMLIDZJXVVKCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-7695 SMILE 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Marvin 26.1 7 2026-09-18 +CPD-8269 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,14-12-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-18 +CPD-8269 InChIKey WLAJOQDBQVGQMM-JTIFTRAISA-L Marvin 26.1 7 2026-09-18 +CPD-827 SMILE OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-827 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-827 InChIKey UCYNJPYWOSFBAT-CVYQJGLWSA-M Marvin 26.1 7 2026-09-18 +CPD-8270 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H69O8P -2 Marvin 26.1 7 2026-09-18 +CPD-8270 InChI 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26.1 7 2026-09-18 +CPD-8272 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 +CPD-8272 InChIKey ISQZDMYWHAMARJ-GXCBCVOFSA-L Marvin 26.1 7 2026-09-18 +CPD-8273 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C39H65O8P -2 Marvin 26.1 7 2026-09-18 +CPD-8273 InChI InChI=1S/C39H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H65O8P -2 Marvin 26.1 7 2026-09-18 +CPD-8273 InChIKey AQTVREATJUABJU-IOXPMDAXSA-L Marvin 26.1 7 2026-09-18 +CPD-8274 SMILE 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26.1 7 2026-09-18 +CPD-8317 InChIKey WJVJJQWZSIYMIV-RQOIEFAZSA-N Marvin 26.1 7 2026-09-18 +CPD-8318 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H80O10 0 Marvin 26.1 7 2026-09-18 +CPD-8318 InChI InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39,42-46,49-51H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3/b8-6-,14-12-,20-18- C45H80O10 0 Marvin 26.1 7 2026-09-18 +CPD-8318 InChIKey UHPLILYACSUFNX-HLMRNWPHSA-N Marvin 26.1 7 2026-09-18 +CPD-8319 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H78O10 0 Marvin 26.1 7 2026-09-18 +CPD-8319 InChI InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39,42-46,49-51H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 C45H78O10 0 Marvin 26.1 7 2026-09-18 +CPD-8319 InChIKey PFWZPGMLARSXSL-HJXQFYLASA-N Marvin 26.1 7 2026-09-18 +CPD-8320 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8320 InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H80O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8320 InChIKey PDLAMJKMOKWLAJ-KTBSNPQYSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H76O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8322 InChIKey UHAJRYVOXHROHT-ZGIJJHGGSA-M Marvin 26.1 7 2026-09-18 +CPD-8323 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H74O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8323 InChI InChI=1S/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38-43,46-50H,3-4,6,8-10,12,15,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,16-14-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H74O13P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H82O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8325 InChIKey KZVRAFHIKMDULK-HAVSRZFESA-M Marvin 26.1 7 2026-09-18 +CPD-8326 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H80O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8326 InChI InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H80O13P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8328 InChIKey JTPRPYYVVJBCFF-KCTNQGFXSA-M Marvin 26.1 7 2026-09-18 +CPD-8329 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H78O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8329 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8329 InChIKey GOWNAKLKHNFBLL-WLDHIASMSA-M Marvin 26.1 7 2026-09-18 +CPD-8330 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H76O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8330 InChI InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40-45,48-52H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H76O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8330 InChIKey WMMFFYJKTYDOCO-NENLYGQWSA-M Marvin 26.1 7 2026-09-18 +CPD-8331 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H74O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8331 InChI InChI=1S/C45H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40-45,48-52H,3-4,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H74O13P -1 Marvin 26.1 7 2026-09-18 +CPD-8331 InChIKey JZZCDELPKAXQMT-SVVSVYSXSA-M Marvin 26.1 7 2026-09-18 +CPD-8332 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8332 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8332 InChIKey OIWCYIUQAVBPGV-DAQGAKHBSA-M Marvin 26.1 7 2026-09-18 +CPD-8333 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8333 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8333 InChIKey ZGNVQERQNSXHHO-AOGDOVIASA-M Marvin 26.1 7 2026-09-18 +CPD-8334 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H71NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8334 InChI InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,18-17-/t36-,37+/m1/s1 C40H71NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8334 InChIKey GRXQVLCZJYBDDD-HPYWTVDESA-M Marvin 26.1 7 2026-09-18 +CPD-8335 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H69NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8335 InChI InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37H,3-4,6,8-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,16-14-,18-17-/t36-,37+/m1/s1 C40H69NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8335 InChIKey URKRITHOCAKBEW-QUQIOBLVSA-M Marvin 26.1 7 2026-09-18 +CPD-8336 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H79NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8336 InChI InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b20-18-/t38-,39+/m1/s1 C42H79NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8336 InChIKey AJFWREUFUPEYII-PAHWMLEVSA-M Marvin 26.1 7 2026-09-18 +CPD-8337 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8337 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8337 InChIKey AGTPCXBHIGMTEU-NREGDSCDSA-M Marvin 26.1 7 2026-09-18 +CPD-8338 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8338 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8338 InChIKey MWONMGIZXLAUBR-QUBHBNJHSA-M Marvin 26.1 7 2026-09-18 +CPD-8339 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8339 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39H,3-5,7,9-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,14-12-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8339 InChIKey FJJVJFAWOZTCBP-XCOFVSEPSA-M Marvin 26.1 7 2026-09-18 +CPD-8340 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8340 InChI InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39H,3-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8340 InChIKey ZTNFQEXYTMNFHG-SOFXVBFTSA-M Marvin 26.1 7 2026-09-18 +CPD-8341 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H71NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8341 InChI InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H71NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8341 InChIKey BUZGPRVYXXZJOM-LCWFRSHRSA-M Marvin 26.1 7 2026-09-18 +CPD-8342 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H69NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8342 InChI InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H69NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8342 InChIKey MIZPDGHDRVZLTB-AIDFJJIJSA-M Marvin 26.1 7 2026-09-18 +CPD-8343 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8343 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 C24H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8343 InChIKey ASWBNKHCZGQVJV-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 +CPD-8344 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8344 InChI InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 C24H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8344 InChIKey LFUDDCMNKWEORN-ZXEGGCGDSA-N Marvin 26.1 7 2026-09-18 +CPD-8345 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8345 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8345 InChIKey IHNKQIMGVNPMTC-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 +CPD-8346 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8346 InChI InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 C26H52NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8346 InChIKey YAMUFBLWGFFICM-PTGWMXDISA-N Marvin 26.1 7 2026-09-18 +CPD-8347 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8347 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 C26H50NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8347 InChIKey SPJFYYJXNPEZDW-FTJOPAKQSA-N Marvin 26.1 7 2026-09-18 +CPD-8348 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8348 InChI InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 C26H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8348 InChIKey WKQNRCYKYCKESD-YVHLTTHBSA-N Marvin 26.1 7 2026-09-18 +CPD-8353 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8353 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8353 InChIKey YVYMBNSKXOXSKW-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 +CPD-8354 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8354 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8354 InChIKey DSOWUEHXZJUNID-WHXUGTBJSA-N Marvin 26.1 7 2026-09-18 +CPD-8355 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8355 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8355 InChIKey PYVRVRFVLRNJLY-MZMPXXGTSA-N Marvin 26.1 7 2026-09-18 +CPD-8356 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8356 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8356 InChIKey DBHKHNGBVGWQJE-USWSLJGRSA-N Marvin 26.1 7 2026-09-18 +CPD-8357 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD-8357 InChI 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InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41H,3-5,7,9-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-/t41-/m1/s1 C43H80NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8385 InChIKey ORRMWFBUBWOGBF-QBXFUDBTSA-N Marvin 26.1 7 2026-09-18 +CPD-8386 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8386 InChI InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,41H,3-5,7,9-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8386 InChIKey YOMRACGWJSDOIN-ZJCFFPDTSA-N Marvin 26.1 7 2026-09-18 +CPD-8387 SMILE 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InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b14-12-,23-18-/t43-/m1/s1 C45H86NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8390 InChIKey UKSDTIJAYBAFLE-JGIACTMPSA-N Marvin 26.1 7 2026-09-18 +CPD-8391 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H84NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8391 InChI InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43H,3-5,7,9-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,23-18-/t43-/m1/s1 C45H84NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8391 InChIKey YPNBTCGXMZRYQA-VFTHXXHWSA-N Marvin 26.1 7 2026-09-18 +CPD-8392 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H90NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8392 InChI InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,45H,3-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,25-18-/t45-/m1/s1 C47H90NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8392 InChIKey QYPGZEKPAXTRRT-KLGOHHKGSA-N Marvin 26.1 7 2026-09-18 +CPD-8393 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H88NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8393 InChI InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,45H,3-5,7,9-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,25-18-/t45-/m1/s1 C47H88NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8393 InChIKey DRPHJUQOHGTYDX-STJFKRLNSA-N Marvin 26.1 7 2026-09-18 +CPD-8394 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H88NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8394 InChI InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45H,3-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,19-17-,25-18-/t45-/m1/s1 C47H88NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8394 InChIKey BCNDGUIVFJJLQK-PTCCBAGUSA-N Marvin 26.1 7 2026-09-18 +CPD-8395 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H86NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8395 InChI InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,45H,3-5,7,9-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,19-17-,25-18-/t45-/m1/s1 C47H86NO8P 0 Marvin 26.1 7 2026-09-18 +CPD-8395 InChIKey ZSZUMTHLGQVSNA-SBQDDQETSA-N Marvin 26.1 7 2026-09-18 +CPD-8396 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H83NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8396 InChI InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b21-18-/t40-,41+/m1/s1 C44H83NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8396 InChIKey OBVIJGGEHHPAMK-KQAFZYEMSA-M Marvin 26.1 7 2026-09-18 +CPD-8397 SMILE 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InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,21-18-/t40-,41+/m1/s1 C44H79NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8398 InChIKey YADPLOXKGSZJMY-BGFRNLFWSA-M Marvin 26.1 7 2026-09-18 +CPD-8399 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H79NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8399 InChI InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41H,3-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H79NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8399 InChIKey FCLNGSFLMPNUCH-UCOHOOIHSA-M Marvin 26.1 7 2026-09-18 +CPD-8400 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8400 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41H,3-5,7,9-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8400 InChIKey QREHMAHNWVVNGX-LTOHLDJJSA-M Marvin 26.1 7 2026-09-18 +CPD-8401 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8401 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41H,3-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8401 InChIKey NNYPFOOHJLLINH-VVYHXBNCSA-M Marvin 26.1 7 2026-09-18 +CPD-8402 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8402 InChI InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H75NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8402 InChIKey QVNDUFCXLAYJIL-SDOLKURPSA-M Marvin 26.1 7 2026-09-18 +CPD-8403 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8403 InChI InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H73NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8403 InChIKey NGXDZRGVXNXWSW-XZLNVBFJSA-M Marvin 26.1 7 2026-09-18 +CPD-8404 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C46H87NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8404 InChI InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b23-18-/t42-,43+/m1/s1 C46H87NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8404 InChIKey KFQGFVMICAOVBD-HOFUCYGESA-M Marvin 26.1 7 2026-09-18 +CPD-8405 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C46H85NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8405 InChI InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,42-43H,3-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b14-12-,23-18-/t42-,43+/m1/s1 C46H85NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8405 InChIKey SQHCYMMQODRUKO-RLOSBBMUSA-M Marvin 26.1 7 2026-09-18 +CPD-8406 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C46H83NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8406 InChI InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,42-43H,3-5,7,9-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,23-18-/t42-,43+/m1/s1 C46H83NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8406 InChIKey QTDUQVOOXVVTTB-PFVLMJSVSA-M Marvin 26.1 7 2026-09-18 +CPD-8407 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C46H81NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8407 InChI InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,19-17-,23-18-/t42-,43+/m1/s1 C46H81NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8407 InChIKey FNWGIGDCUCAAAJ-BQGXLUQKSA-M Marvin 26.1 7 2026-09-18 +CPD-8408 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C48H91NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8408 InChI InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h18,25,44-45H,3-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b25-18-/t44-,45+/m1/s1 C48H91NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8408 InChIKey GXJDSBDSGLNXDP-PWKMXXSKSA-M Marvin 26.1 7 2026-09-18 +CPD-8409 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H89NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8409 InChI InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,44-45H,3-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,25-18-/t44-,45+/m1/s1 C48H89NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8409 InChIKey GTPJWZAJNFLGQE-FIDPFJKPSA-M Marvin 26.1 7 2026-09-18 +CPD-841 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1NC([*])=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 +CPD-8410 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C48H87NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8410 InChI InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,44-45H,3-5,7,9-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,25-18-/t44-,45+/m1/s1 C48H87NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8410 InChIKey SQVLTCNSUAJVHJ-UNOXLLTHSA-M Marvin 26.1 7 2026-09-18 +CPD-8411 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H87NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8411 InChI InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,44-45H,3-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,19-17-,25-18-/t44-,45+/m1/s1 C48H87NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8411 InChIKey SSONGDJPEYFYCL-MWHGRDARSA-M Marvin 26.1 7 2026-09-18 +CPD-8412 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C50H93NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8412 InChI InChI=1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,46-47H,3-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b14-12-,27-18-/t46-,47+/m1/s1 C50H93NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8412 InChIKey AVAZXVGXHIJYLL-UELXFMLQSA-M Marvin 26.1 7 2026-09-18 +CPD-8413 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C50H91NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8413 InChI InChI=1S/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,46-47H,3-5,7,9-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b8-6-,14-12-,27-18-/t46-,47+/m1/s1 C50H91NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8413 InChIKey FPFDKLNCDGPEJK-PCNRASAISA-M Marvin 26.1 7 2026-09-18 +CPD-8414 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H84O10 0 Marvin 26.1 7 2026-09-18 +CPD-8414 InChI InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-17,19-20,22-39H2,1-2H3/b8-6-,14-12-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H84O10 0 Marvin 26.1 7 2026-09-18 +CPD-8414 InChIKey STRLTNHXYYRBAL-GEWSOVSMSA-N Marvin 26.1 7 2026-09-18 +CPD-8415 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H84O10 0 Marvin 26.1 7 2026-09-18 +CPD-8415 InChI InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41,44-48,51-53H,3-11,13,15-16,20,22-39H2,1-2H3/b14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H84O10 0 Marvin 26.1 7 2026-09-18 +CPD-8415 InChIKey STYROSBXCMJWTP-WHMCBPJOSA-N Marvin 26.1 7 2026-09-18 +CPD-8416 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H82O10 0 Marvin 26.1 7 2026-09-18 +CPD-8416 InChI InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H82O10 0 Marvin 26.1 7 2026-09-18 +CPD-8416 InChIKey RFISTGNMPQFAGY-KKKXAECXSA-N Marvin 26.1 7 2026-09-18 +CPD-8417 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H82O10 0 Marvin 26.1 7 2026-09-18 +CPD-8417 InChI InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41,44-48,51-53H,3-10,15-16,20,22-39H2,1-2H3/b13-11-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H82O10 0 Marvin 26.1 7 2026-09-18 +CPD-8417 InChIKey KBFFMOUGPCKKNN-SGRNSSRJSA-N 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InChI=1S/C28H47N5O18/c1-8(37)30-11(25(29)46)4-15(40)33-26-16(31-9(2)38)19(42)23(13(6-35)47-26)50-27-17(32-10(3)39)20(43)24(14(7-36)49-27)51-28-22(45)21(44)18(41)12(5-34)48-28/h11-14,16-24,26-28,34-36,41-45H,4-7H2,1-3H3,(H2,29,46)(H,30,37)(H,31,38)(H,32,39)(H,33,40)/p-5/t11-,12+,13+,14+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26?,27-,28-/m0/s1 C28H42N5O18 -5 Marvin 26.1 7 2026-09-18 +CPD-8582 InChIKey LUNCCTMWZWBSKQ-QHFAZAOBSA-I Marvin 26.1 7 2026-09-18 +CPD-8583 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H36NO3 1 Marvin 26.1 7 2026-09-18 +CPD-8586 SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*] C5H7O9P2 -2 Marvin 26.1 7 2026-09-18 +CPD-8592 SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +CPD-8594 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +CPD-8595 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-8609 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 +CPD-8609 InChIKey OGQJUYXFIOFTMA-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 +CPD-861 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2CC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O C16H23N5O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD-861 InChI InChI=1S/C16H26N5O16P3/c17-14-9-15(19-4-18-14)21(5-20-9)16-13(36-38(26,27)28)12(25)8(35-16)3-34-40(31,32)37-39(29,30)33-2-6-1-7(22)11(24)10(6)23/h4-8,10-13,16,22-25H,1-3H2,(H,29,30)(H,31,32)(H2,17,18,19)(H2,26,27,28)/p-3/t6-,7?,8-,10-,11+,12-,13-,16-/m1/s1 C16H23N5O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD-861 InChIKey RCBVLCGGOOAHQO-JEVGYPOASA-K Marvin 26.1 7 2026-09-18 +CPD-8610 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H50O 0 Marvin 26.1 7 2026-09-18 +CPD-8610 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 +CPD-8610 InChIKey FYHRVINOXYETMN-QGBOJXOESA-N Marvin 26.1 7 2026-09-18 +CPD-8611 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-8611 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 +CPD-8611 InChIKey UVSRXDFMOZKKGE-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 +CPD-8612 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-8612 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-8612 InChIKey WWTBBRMTEFBUND-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 +CPD-8613 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-8613 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-8613 InChIKey GLCDBDRQLZKKOJ-LJAIZBFVSA-M Marvin 26.1 7 2026-09-18 +CPD-8614 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-8614 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +CPD-8614 InChIKey SDZUXFFGOQZLPK-SINUOACOSA-N Marvin 26.1 7 2026-09-18 +CPD-8617 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C28H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-8617 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-8617 InChIKey UPEGTKGKNWDIAN-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 +CPD-8618 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-8618 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 +CPD-8618 InChIKey MHYWFGFPMGLYBL-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 +CPD-8619 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-8619 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 +CPD-8619 InChIKey RODBXVVNKJCWQR-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 +CPD-862 SMILE CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-862 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 +CPD-862 InChIKey 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Marvin 26.1 7 2026-09-18 +CPD-8704 InChI InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,44-45H,3-5,7,9-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,19-17-,25-18-/t44-,45+/m1/s1 C48H85NO10P -1 Marvin 26.1 7 2026-09-18 +CPD-8704 InChIKey ZILMAWPPCBPEPO-ODPNAUHCSA-M Marvin 26.1 7 2026-09-18 +CPD-8705 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@](C)(CO)CCC[C@]23C)=C1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-8705 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18?,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-8705 InChIKey CYOURYOZWLIJFB-UMQXSMKFSA-N Marvin 26.1 7 2026-09-18 +CPD-8706 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@@](C)(CCC[C@]23C)C(O)O)=C1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-8706 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-18,21-22H,5,7-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-8706 InChIKey MXMMKTLARUKBFV-RMGPQRKISA-N Marvin 26.1 7 2026-09-18 +CPD-8707 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@@](C)(CCC[C@]23C)C=O)=C1 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-8707 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18?,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-8707 InChIKey QAOPEXQKBQUUSQ-UMQXSMKFSA-N Marvin 26.1 7 2026-09-18 +CPD-8708 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8708 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8708 InChIKey RWWVEQKPFPXLGL-RMGPQRKISA-M Marvin 26.1 7 2026-09-18 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2026-09-18 +CPD-8711 InChIKey JPCTZWFFRZZTMM-UMQXSMKFSA-N Marvin 26.1 7 2026-09-18 +CPD-8712 SMILE CC(C)=C1CC[C@H]2C(CCC3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8712 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8712 InChIKey KGMSWPSAVZAMKR-RMGPQRKISA-M Marvin 26.1 7 2026-09-18 +CPD-8714 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-8714 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3/t18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-8714 InChIKey PMRGRURZTGRVDP-SLFFLAALSA-N Marvin 26.1 7 2026-09-18 +CPD-8715 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(O)O)[C@@H]1CC2 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-8715 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17-18,21-22H,5-11H2,1-4H3/t17-,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-8715 InChIKey HTUXDQHGRVMWAC-MISYRCLQSA-N Marvin 26.1 7 2026-09-18 +CPD-8716 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-8716 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-8716 InChIKey MDWQSNIQXHNTCK-SLFFLAALSA-N Marvin 26.1 7 2026-09-18 +CPD-8717 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8717 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8717 InChIKey MLBYBBUZURKHAW-MISYRCLQSA-M Marvin 26.1 7 2026-09-18 +CPD-8718 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 +CPD-8718 InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 +CPD-8718 InChIKey RCINICONZNJXQF-MZXODVADSA-N Marvin 26.1 7 2026-09-18 +CPD-8719 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-8719 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-8719 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-18 +CPD-8720 SMILE O\C(=C\C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-8720 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 +CPD-8720 InChIKey JBEBGTMCZIGUTK-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 +CPD-8721 SMILE CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1 C20H30 0 Marvin 26.1 7 2026-09-18 +CPD-8721 InChI InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 C20H30 0 Marvin 26.1 7 2026-09-18 +CPD-8721 InChIKey QUUCYKKMFLJLFS-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 +CPD-8722 SMILE CC(C)c1ccc2c(CCC3[C@](C)(CO)CCC[C@]23C)c1 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-8722 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18?,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +CPD-8722 InChIKey WSKGRAGZAQRSED-NRRUETGQSA-N Marvin 26.1 7 2026-09-18 +CPD-8723 SMILE CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)C(O)O)c1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-8723 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 +CPD-8723 InChIKey VAXDGLVOSGCOMC-IPNZSQQUSA-N Marvin 26.1 7 2026-09-18 +CPD-8724 SMILE CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)C=O)c1 C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-8724 InChI InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18?,19-,20+/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-18 +CPD-8724 InChIKey YCLCHPWRGSDZKL-NRRUETGQSA-N Marvin 26.1 7 2026-09-18 +CPD-8725 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8725 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 +CPD-8725 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-18 +CPD-8726 SMILE C[C@@]1(CC[C@H]2C(C1)=CCC1[C@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-8726 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17?,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-8726 InChIKey DUEINKIQNGZKPL-KEGXSBDUSA-N Marvin 26.1 7 2026-09-18 +CPD-8727 SMILE C[C@@]1(CC[C@H]2C(C1)=CCC1[C@@](C)(CCC[C@]21C)C(O)O)C=C C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-8727 InChI InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16?,18-,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-8727 InChIKey UKPKCEDWXTYXKB-AEOXZHQRSA-N Marvin 26.1 7 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InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 C24H38O19 0 Marvin 26.1 7 2026-09-18 +CPD-8939 InChIKey MJQHZNBUODTQTK-WKGBVCLCSA-N Marvin 26.1 7 2026-09-18 +CPD-8941 SMILE O\C(\C=C\c1ccccc1)=N/CCc1ccc(O)cc1 C17H17NO2 0 Marvin 26.1 7 2026-09-18 +CPD-8941 InChI InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ C17H17NO2 0 Marvin 26.1 7 2026-09-18 +CPD-8941 InChIKey KGOYCHSKGXJDND-DHZHZOJOSA-N Marvin 26.1 7 2026-09-18 +CPD-8942 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)cc(OC)c1O C19H20NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-8942 InChI InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/p-1/b8-5+ C19H20NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-8942 InChIKey IEDBNTAKVGBZEP-VMPITWQZSA-M Marvin 26.1 7 2026-09-18 +CPD-8943 SMILE Oc1ccc(CC\N=C(/[O-])\C=C\c2ccc(O)cc2)cc1 C17H16NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-8943 InChI InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/p-1/b10-5+ C17H16NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-8943 InChIKey RXGUTQNKCXHALN-BJMVGYQFSA-M Marvin 26.1 7 2026-09-18 +CPD-8947 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 C27H24O18 0 Marvin 26.1 7 2026-09-18 +CPD-8947 InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 C27H24O18 0 Marvin 26.1 7 2026-09-18 +CPD-8947 InChIKey LLENXGNWVNSBQG-VFTFQOQOSA-N Marvin 26.1 7 2026-09-18 +CPD-8948 SMILE O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O C13H16O10 0 Marvin 26.1 7 2026-09-18 +CPD-8948 InChI InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1 C13H16O10 0 Marvin 26.1 7 2026-09-18 +CPD-8948 InChIKey VGVDLJNNDOFWKT-JEUROIALSA-N Marvin 26.1 7 2026-09-18 +CPD-8949 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 +CPD-8949 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 +CPD-8949 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-18 +CPD-8950 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@H]4[C@H](OC(=O)c5cc(O)c([O-])c(O)c5)O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@@H]4OC(=O)c4cc(O)c(O)c(O)c4)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +CPD-8950 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 +CPD-8950 InChIKey DPFDPBNAIOIBJC-YLVKXZTISA-L Marvin 26.1 7 2026-09-18 +CPD-8951 SMILE CS([O-])(=O)=O.CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C26H50N6O11S -2 Marvin 26.1 7 2026-09-18 +CPD-8951 InChI InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)/p-2 C26H50N6O11S -2 Marvin 26.1 7 2026-09-18 +CPD-8951 InChIKey IDDIJAWJANBQLJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-8952 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 +CPD-8952 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)40(76-44(68)16-5-24(53)35(62)25(54)6-16)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 +CPD-8952 InChIKey UZGMNWZQVBQIPC-YHNAUUMRSA-M Marvin 26.1 7 2026-09-18 +CPD-8953 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 +CPD-8953 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 +CPD-8953 InChIKey STYWZBSDQCXNQL-YHNAUUMRSA-M Marvin 26.1 7 2026-09-18 +CPD-8954 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 +CPD-8954 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 +CPD-8954 InChIKey ZYDLAYCPLOHXHH-YHNAUUMRSA-M Marvin 26.1 7 2026-09-18 +CPD-8955 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C55H39O34 -1 Marvin 26.1 7 2026-09-18 +CPD-8955 InChI InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-51(78)19-7-29(62)41(71)30(63)8-19)46(87-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/p-1/t37-,45-,46+,47-,55+/m1/s1 C55H39O34 -1 Marvin 26.1 7 2026-09-18 +CPD-8955 InChIKey CWFXJAOBRIWZTE-YIVDHKKMSA-M Marvin 26.1 7 2026-09-18 +CPD-8956 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C55H39O34 -1 Marvin 26.1 7 2026-09-18 +CPD-8956 InChI 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CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-90 InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 +CPD-90 InChIKey MQYXUWHLBZFQQO-QGTGJCAVSA-N Marvin 26.1 7 2026-09-18 +CPD-9000 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9000 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9000 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +CPD-9001 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-18 +CPD-9001 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-18 +CPD-9001 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 +CPD-9002 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9002 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9002 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 +CPD-9004 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-9004 InChI InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9-,10-,11-/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 +CPD-9004 InChIKey MRAAUGYJHQVNBA-KXIMMUTBSA-N Marvin 26.1 7 2026-09-18 +CPD-9005 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD-9005 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD-9005 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD-9006 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-9006 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-9006 InChIKey XMRKUJJDDKYUHV-DFSVIBJJSA-N Marvin 26.1 7 2026-09-18 +CPD-9007 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 +CPD-9007 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 +CPD-9007 InChIKey NPSPRYXPOGPCPM-TYASJMOZSA-L Marvin 26.1 7 2026-09-18 +CPD-9009 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9009 InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9009 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-901 SMILE [Hg+].CC([O-])=O.[c]1ccccc1 C8H8HgO2 0 Marvin 26.1 7 2026-09-18 +CPD-901 InChI InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 C8H8HgO2 0 Marvin 26.1 7 2026-09-18 +CPD-901 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9010 SMILE [F-].[Na+].OP([O-])([O-])=O FHNaO4P -2 Marvin 26.1 7 2026-09-18 +CPD-9010 InChI InChI=1S/FH.Na.H3O4P/c;;1-5(2,3)4/h1H;;(H3,1,2,3,4)/q;+1;/p-3 FHNaO4P -2 Marvin 26.1 7 2026-09-18 +CPD-9010 InChIKey CKVCFYYFFUHCDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-9011 SMILE [NH3+]CCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C2C(N1)C([O-])=NCC2O C19H34N8O8 0 Marvin 26.1 7 2026-09-18 +CPD-9011 InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7?,8?,9-,11?,12?,13-,14+,15+,17-/m1/s1 C19H34N8O8 0 Marvin 26.1 7 2026-09-18 +CPD-9011 InChIKey NRAUADCLPJTGSF-VOEMPMTGSA-N Marvin 26.1 7 2026-09-18 +CPD-9012 SMILE CC([O-])=NC(CCC[NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C2C(N1)C([O-])=NCC2O C21H34N8O9 -2 Marvin 26.1 7 2026-09-18 +CPD-9012 InChI InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p-2/t9?,10?,11-,13?,14?,15-,16+,17+,19-/m1/s1 C21H34N8O9 -2 Marvin 26.1 7 2026-09-18 +CPD-9012 InChIKey KNRGVMKMLCZEDK-RFCOGPCLSA-L Marvin 26.1 7 2026-09-18 +CPD-9013 SMILE CC(NC=[NH2+])C([O-])=O C4H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-9013 InChI InChI=1S/C4H8N2O2/c1-3(4(7)8)6-2-5/h2-3H,1H3,(H2,5,6)(H,7,8) C4H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD-9013 InChIKey PYVSCWXYQWXOMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9014 SMILE COC(=O)CNC[NH3+] C4H11N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-9014 InChI InChI=1S/C4H10N2O2/c1-8-4(7)2-6-3-5/h6H,2-3,5H2,1H3/p+1 C4H11N2O2 1 Marvin 26.1 7 2026-09-18 +CPD-9014 InChIKey JUQBPTASTJGCOF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-9015 SMILE Oc1nc(O)c2N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2n1 C19H20N6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-9015 InChI InChI=1S/C19H22N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,11-12,20,22H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29,32)/p-2/t11-,12-/m0/s1 C19H20N6O7 -2 Marvin 26.1 7 2026-09-18 +CPD-9015 InChIKey PYMHUTZITGQKAY-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 +CPD-9016 SMILE Oc1[nH+]cnc2[nH]c([O-])nc12 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-9016 InChI InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +CPD-9016 InChIKey BYUOBSUZYQAFJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9017 SMILE [O-]c1nc2cncnc2[nH]1 C5H3N4O -1 Marvin 26.1 7 2026-09-18 +CPD-9017 InChI InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)/p-1 C5H3N4O -1 Marvin 26.1 7 2026-09-18 +CPD-9017 InChIKey YPDSIEMYVQERLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9018 SMILE OC1=C2N3CN(CC3CNC2=CC(=[NH2+])N1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C21H23N6O6 -1 Marvin 26.1 7 2026-09-18 +CPD-9018 InChI InChI=1S/C21H24N6O6/c22-16-7-15-18(20(31)25-16)27-10-26(9-13(27)8-23-15)12-3-1-11(2-4-12)19(30)24-14(21(32)33)5-6-17(28)29/h1-4,7,13-14,23H,5-6,8-10H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,31)/p-1 C21H23N6O6 -1 Marvin 26.1 7 2026-09-18 +CPD-9018 InChIKey UNLXWTBROHQLDM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9019 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C([O-])=O C15H16N6O3 0 Marvin 26.1 7 2026-09-18 +CPD-9019 InChI InChI=1S/C15H16N6O3/c16-15-18-12-11(13(22)19-15)21-7-20(6-10(21)5-17-12)9-3-1-8(2-4-9)14(23)24/h1-4,10H,5-7H2,(H,23,24)(H4,16,17,18,19,22)/t10-/m1/s1 C15H16N6O3 0 Marvin 26.1 7 2026-09-18 +CPD-9019 InChIKey KUVCSZHOXGXQDI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +CPD-9020 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C([O-])=O)C[NH2+]2 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 +CPD-9020 InChI InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H5,15,17,19,20,21,22,23)/t9-/m0/s1 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 +CPD-9020 InChIKey OYKYVPYFECPRGH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-9021 SMILE OC1=NC(=[NH2+])[N-]C2=C1NC(CNc1ccc(cc1)C(=O)NC(CCC([O-])=NC(CCC([O-])=NC(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-9021 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD-9021 InChIKey LMIDSNLFLDLMPK-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD-9023 SMILE Oc1ncc2ncnc2[nH]1 C5H4N4O 0 Marvin 26.1 7 2026-09-18 +CPD-9023 InChI InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-18 +CPD-9023 InChIKey CRIZPXKICGBNKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9024 SMILE Oc1ncnc2n[nH]cc12 C5H4N4O 0 Marvin 26.1 7 2026-09-18 +CPD-9024 InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-18 +CPD-9024 InChIKey OFCNXPDARWKPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9025 SMILE CN1C([O-])=Nc2[nH]cnc2C1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9025 InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9025 InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9026 SMILE Cc1[nH+]cc(C=O)c(C([O-])=O)c1[O-] C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9026 InChI InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9026 InChIKey JTWNWNJMNSJYDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9028 SMILE Cc1ncc2C(=O)OCc2c1O C8H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-9028 InChI InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD-9028 InChIKey PPAXBSPBIWBREI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9029 SMILE CCCCCC([O-])=NC1CCOC1=O C10H16NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9029 InChI InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/p-1 C10H16NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9029 InChIKey ZJFKKPDLNLCPNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9030 SMILE Cc1ccc(cn1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-9030 InChI InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD-9030 InChIKey RZOKQIPOABEQAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9035 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-9035 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD-9035 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-18 +CPD-9037 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-9037 InChI InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-18 +CPD-9037 InChIKey JEWJRMKHSMTXPP-WZHZPDAFSA-L Marvin 26.1 7 2026-09-18 +CPD-9038 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 +CPD-9038 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 +CPD-9038 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-18 +CPD-9039 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c(\C=C1/N2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9039 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b29-14-,30-16?,31-15-;/t23-,24-,41+,42+;/m1./s1 C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9039 InChIKey XIDWUOYCKZHTBQ-CJSSNSMFSA-G Marvin 26.1 7 2026-09-18 +CPD-904 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-904 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-904 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-9040 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +CPD-9040 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 +CPD-9040 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-18 +CPD-9041 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(Cc5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)[C@@]12N3)c(CCC([O-])=O)c5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +CPD-9041 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h17,20,24,45,48H,5-16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,24-,41-,42+,43+,44+;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +CPD-9041 InChIKey BLPXKNMLQPIKAF-CDNVWSQKSA-H Marvin 26.1 7 2026-09-18 +CPD-9042 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-9042 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 +CPD-9042 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-18 +CPD-9043 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9043 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9043 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-18 +CPD-9044 SMILE [Co++].CC12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9044 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9044 InChIKey JFTMRHZJHXWJIQ-KKDNDJEHSA-G Marvin 26.1 7 2026-09-18 +CPD-9045 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)\C(C)=C3/N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 +CPD-9045 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 +CPD-9045 InChIKey VRQQVVAJGCEBJL-KULNHNNRSA-H Marvin 26.1 7 2026-09-18 +CPD-9046 SMILE S(Sc1ccncc1)c1ccncc1 C10H8N2S2 0 Marvin 26.1 7 2026-09-18 +CPD-9046 InChI InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H C10H8N2S2 0 Marvin 26.1 7 2026-09-18 +CPD-9046 InChIKey UHBAPGWWRFVTFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9047 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4NC(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)=[NH+]5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +CPD-9047 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,39,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21-,39?,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 +CPD-9047 InChIKey DFKNELCGWHQBIH-FXQXZVRQSA-H Marvin 26.1 7 2026-09-18 +CPD-9048 SMILE [Co++].CC1C2=NC(C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 +CPD-9048 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 +CPD-9048 InChIKey PMPVQIRORLICIO-LBSHSCIKSA-H Marvin 26.1 7 2026-09-18 +CPD-9049 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 +CPD-9049 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 +CPD-9049 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-18 +CPD-9051 SMILE [NH3+][C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H15NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-9051 InChI InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/t3-,4+,5+,6+/m0/s1 C6H15NO8P -1 Marvin 26.1 7 2026-09-18 +CPD-9051 InChIKey LBNVXZROMBUNNQ-SLPGGIOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9052 SMILE O=CCCCC=O C5H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-9052 InChI InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 C5H8O2 0 Marvin 26.1 7 2026-09-18 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CC1=C2[N]3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)[O-])[C@]2(C)[N]4->[Co+]35<-[N]3=C(/C=C6\[N]~5=C1[C@@H](CCC(N)=O)C6(C)C)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)/C3=C(\C)C=4[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O C45H64CoN10O8 0 Marvin 26.1 7 2026-09-18 +CPD-9084 SMILE CC(C)C[C@@H](NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C23H31N3O10P -3 Marvin 26.1 7 2026-09-18 +CPD-9084 InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-3/t12-,16+,17-,18-,19+,20+,23-/m0/s1 C23H31N3O10P -3 Marvin 26.1 7 2026-09-18 +CPD-9084 InChIKey ZPHBZEQOLSRPAK-SHERONPGSA-K Marvin 26.1 7 2026-09-18 +CPD-9087 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-9087 InChI InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ C20H34O 0 Marvin 26.1 7 2026-09-18 +CPD-9087 InChIKey OJISWRZIEWCUBN-QIRCYJPOSA-N Marvin 26.1 7 2026-09-18 +CPD-9088 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-9089 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H72MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-9090 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H74MgN4O6 0 Marvin 26.1 7 2026-09-18 +CPD-9091 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H73MgN4O6 -1 Marvin 26.1 7 2026-09-18 +CPD-9092 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C49H57MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-9093 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C48H55MgN4O4 0 Marvin 26.1 7 2026-09-18 +CPD-9094 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C49H55MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-9095 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C=C):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(=O)OC)C2=O C50H55MgN4O5 0 Marvin 26.1 7 2026-09-18 +CPD-9096 SMILE CCC1C(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O C55H76N4O6 0 Marvin 26.1 7 2026-09-18 +CPD-9096 InChI InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34?,35+,39?,40+,51?/m1/s1 C55H76N4O6 0 Marvin 26.1 7 2026-09-18 +CPD-9096 InChIKey KWOZSBGNAHVCKG-DNVABSISSA-N Marvin 26.1 7 2026-09-18 +CPD-9097 SMILE 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AVKUERGKIZMTKX-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 +CPD-9196 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])COc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9196 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9196 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 +CPD-9197 SMILE c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1 C24H16N2 0 Marvin 26.1 7 2026-09-18 +CPD-9197 InChI InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H C24H16N2 0 Marvin 26.1 7 2026-09-18 +CPD-9197 InChIKey DHDHJYNTEFLIHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9203 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 +CPD-9203 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 +CPD-9203 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O Marvin 26.1 7 2026-09-18 +CPD-9207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H]([NH3+])c1ccccc1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-9207 InChI InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18-,19-,23-,24-,25+,29-/m1/s1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 +CPD-9207 InChIKey SUUAAMNYLVZHRN-JOQFVOQGSA-J Marvin 26.1 7 2026-09-18 +CPD-9208 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1C2SCC(=C)C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +CPD-9208 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9-10,12H,1-5,15H2,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,10?,12?/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +CPD-9208 InChIKey BWZHRGCVOALLHA-QDEBGFIHSA-L Marvin 26.1 7 2026-09-18 +CPD-921 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 +CPD-921 InChI InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-3/t6-,7-,8-/m0/s1 C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 +CPD-921 InChIKey BNRXZEPOHPEEAS-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 +CPD-9210 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-18 +CPD-9210 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 +CPD-9210 InChIKey ZGVSETXHNHBTRK-NPQOSWHTSA-O Marvin 26.1 7 2026-09-18 +CPD-9211 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-18 +CPD-9211 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 +CPD-9211 InChIKey ZGVSETXHNHBTRK-UDJLNJFBSA-O Marvin 26.1 7 2026-09-18 +CPD-9212 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C39H64NO11 1 Marvin 26.1 7 2026-09-18 +CPD-9212 InChI InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 C39H64NO11 1 Marvin 26.1 7 2026-09-18 +CPD-9212 InChIKey OCVQAFQRXHOFMV-IEGURRFDSA-O Marvin 26.1 7 2026-09-18 +CPD-9213 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-18 +CPD-9213 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-18 +CPD-9213 InChIKey IDGKMGZVTKHZDA-XTTMRYAPSA-O Marvin 26.1 7 2026-09-18 +CPD-9214 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO14 1 Marvin 26.1 7 2026-09-18 +CPD-9214 InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO14 1 Marvin 26.1 7 2026-09-18 +CPD-9214 InChIKey TYNQWWGVEGFKRU-AJDPQWBVSA-O Marvin 26.1 7 2026-09-18 +CPD-9215 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C39H64NO10 1 Marvin 26.1 7 2026-09-18 +CPD-9215 InChI InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/p+1/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1 C39H64NO10 1 Marvin 26.1 7 2026-09-18 +CPD-9215 InChIKey ZLSYCIYRYZUJCZ-MTXMLOAPSA-O Marvin 26.1 7 2026-09-18 +CPD-9216 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-18 +CPD-9216 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-18 +CPD-9216 InChIKey IDGKMGZVTKHZDA-OSCYGWHCSA-O Marvin 26.1 7 2026-09-18 +CPD-9217 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 +CPD-9217 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 +CPD-9217 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-18 +CPD-9218 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 +CPD-9218 InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-3/t9?,10-,11+,14-/m1/s1 C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 +CPD-9218 InChIKey FPPNZSSZRUTDAP-UWFZAAFLSA-K Marvin 26.1 7 2026-09-18 +CPD-9219 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(c3ccccc3)S([O-])(=O)=O)C(=O)N2[C@H]1C([O-])=O C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-9219 InChI InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-3/t9-,10?,11+,14-/m1/s1 C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-9219 InChIKey JETQIUPBHQNHNZ-OAYJICASSA-K Marvin 26.1 7 2026-09-18 +CPD-922 SMILE O1c2ccccc2Oc2ccccc12 C12H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-922 InChI InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8O2 0 Marvin 26.1 7 2026-09-18 +CPD-922 InChIKey NFBOHOGPQUYFRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9220 SMILE COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-9220 InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-2/t11-,12+,15-/m1/s1 C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 +CPD-9220 InChIKey RJQXTJLFIWVMTO-TYNCELHUSA-L Marvin 26.1 7 2026-09-18 +CPD-9222 SMILE CC(Oc1ccccc1)C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9222 InChI InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-2/t9?,11-,12+,15-/m1/s1 C17H18N2O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9222 InChIKey NONJJLVGHLVQQM-JHXYUMNGSA-L Marvin 26.1 7 2026-09-18 +CPD-9223 SMILE CCC(OC1:C:C:C:C:C:1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]~[K+] C18H21KN2O5S 0 Marvin 26.1 7 2026-09-18 +CPD-9224 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1 C19H17N3O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9224 InChI InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-2/t13-,14+,17-/m1/s1 C19H17N3O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9224 InChIKey UWYHMGVUTGAWSP-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 +CPD-9225 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9225 InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-2/t13-,14+,17-/m1/s1 C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9225 InChIKey LQOLIRLGBULYKD-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 +CPD-9226 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9226 InChI InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17+/m1/s1 C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 +CPD-9226 InChIKey YFAGHNZHGGCZAX-KEYYUXOJSA-L Marvin 26.1 7 2026-09-18 +CPD-9227 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-9227 InChI InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD-9227 InChIKey ZAIPMKNFIOOWCQ-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +CPD-9228 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-9228 InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p-1/t15-,18-/m1/s1 C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 +CPD-9228 InChIKey CZTQZXZIADLWOZ-CRAIPNDOSA-M Marvin 26.1 7 2026-09-18 +CPD-9229 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9229 InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-2/t12-,15-/m1/s1 C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9229 InChIKey XIURVHNZVLADCM-IUODEOHRSA-L Marvin 26.1 7 2026-09-18 +CPD-923 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-923 InChI InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H C12H10O4 0 Marvin 26.1 7 2026-09-18 +CPD-923 InChIKey XEAZDMSYJLCYDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9230 SMILE [O-]C(Cc1cccs1)=NC1C2SCC(\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)=C(N2C1=O)C([O-])=O C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9230 InChI InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-2/b4-3+ C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9230 InChIKey LHNIIDJCEODSHA-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +CPD-9231 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=[NH2+])=C(N2C1=O)C([O-])=O C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 +CPD-9231 InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 +CPD-9231 InChIKey ZSKVGTPCRGIANV-ZXFLCMHBSA-N Marvin 26.1 7 2026-09-18 +CPD-9232 SMILE CO\N=C(\C(\[O-])=N\[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)/C1=CSC(=[NH2+])N1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 +CPD-9232 InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9+/t10-,14-/m1/s1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 +CPD-9232 InChIKey GPRBEKHLDVQUJE-VINNURBNSA-M Marvin 26.1 7 2026-09-18 +CPD-9233 SMILE CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-9233 InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-3/t14-,16+/m1/s1 C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 +CPD-9233 InChIKey WZOZEZRFJCJXNZ-ZBFHGGJFSA-K Marvin 26.1 7 2026-09-18 +CPD-9234 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)=C(N2C1=O)C([O-])=O C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9234 InChI InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-2/b4-3+/t17-,20-/m1/s1 C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9234 InChIKey LHNIIDJCEODSHA-OQRUQETBSA-L Marvin 26.1 7 2026-09-18 +CPD-9235 SMILE C[C@H]1[C@H](\N=C(/[O-])\C(=N/OC(C)(C)C([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9235 InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD-9235 InChIKey WZPBZJONDBGPKJ-VEHQQRBSSA-L Marvin 26.1 7 2026-09-18 +CPD-9236 SMILE CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@H]1C([O-])=O C8H9INO3S -1 Marvin 26.1 7 2026-09-18 +CPD-9236 InChI InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H9INO3S -1 Marvin 26.1 7 2026-09-18 +CPD-9236 InChIKey XWDSFLSFDJZQTM-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 +CPD-924 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-924 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD-924 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-18 +CPD-9240 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-9240 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 +CPD-9240 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-18 +CPD-9245 SMILE CCCCCC\C=C/CCCCCCCC([O-])=O C16H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9245 InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7- C16H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9245 InChIKey SECPZKHBENQXJG-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 +CPD-9247 SMILE CCCCCC\C=C/CCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9247 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7- C18H33O2 -1 Marvin 26.1 7 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InChI=1S/C9H15N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3/q-2/p+2 C9H17N5OS 0 Marvin 26.1 7 2026-09-18 +CPD-9345 InChIKey JGFIMEJGZDHLGI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-9346 SMILE CN1C([O-])=NC([O-])=NC1=O C4H3N3O3 -2 Marvin 26.1 7 2026-09-18 +CPD-9346 InChI InChI=1S/C4H5N3O3/c1-7-3(9)5-2(8)6-4(7)10/h1H3,(H2,5,6,8,9,10)/p-2 C4H3N3O3 -2 Marvin 26.1 7 2026-09-18 +CPD-9346 InChIKey JKFBDXNBNZXCCV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9355 SMILE CC[NH+]=C1NC(N=C(Cl)[N-]1)=[NH+]CC C7H13ClN5 1 Marvin 26.1 7 2026-09-18 +CPD-9355 InChI InChI=1S/C7H11ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H-,9,10,11,12,13)/q-1/p+2 C7H13ClN5 1 Marvin 26.1 7 2026-09-18 +CPD-9355 InChIKey CCGQCYFGSYSRJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD-9356 SMILE ClC1=NC(=[NH2+])NC(=[NH2+])[N-]1 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 +CPD-9356 InChI InChI=1S/C3H3ClN5/c4-1-7-2(5)9-3(6)8-1/h(H3-,5,6,7,8,9)/q-1/p+2 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 +CPD-9356 InChIKey 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InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9369 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +CPD-9370 SMILE CC(C)C1CC\C(C)=C\CCC(=C)\C=C\1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-9370 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+ C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-9370 InChIKey GAIBLDCXCZKKJE-YZJXYJLZSA-N Marvin 26.1 7 2026-09-18 +CPD-9371 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9371 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9371 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 +CPD-9372 SMILE CC(C)N=C(O)CC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-9372 InChI 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QPMCUNAXNMSGTK-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +CPD-9376 SMILE [O-]C(=O)[C@@H]1CC[C@@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9376 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5+/m1/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9376 InChIKey RJPDELAUUYAFTQ-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +CPD-9377 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9377 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 +CPD-9377 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-9378 SMILE CC(C)N(C(=O)CCl)c1ccccc1 C11H14ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-9378 InChI InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 C11H14ClNO 0 Marvin 26.1 7 2026-09-18 +CPD-9378 InChIKey MFOUDYKPLGXPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9379 SMILE CCC[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-18 +CPD-9379 InChI InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 +CPD-9379 InChIKey WGYKZJWCGVVSQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-9382 SMILE [NH3+]C(CO)CO C3H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD-9382 InChI InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1 C3H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD-9382 InChIKey KJJPLEZQSCZCKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-9383 SMILE COC(=O)C[NH3+] C3H8NO2 1 Marvin 26.1 7 2026-09-18 +CPD-9383 InChI InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3/p+1 C3H8NO2 1 Marvin 26.1 7 2026-09-18 +CPD-9383 InChIKey KQSSATDQUYCRGS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-9384 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-9384 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD-9384 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD-9385 SMILE [NH3+][C@@H](CCC(=O)Nc1ccc(cc1)[N+]([O-])=O)C([O-])=O C11H13N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-9385 InChI InChI=1S/C11H13N3O5/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1 C11H13N3O5 0 Marvin 26.1 7 2026-09-18 +CPD-9385 InChIKey WMZTYIRRBCGARG-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD-9386 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)C=O C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-9386 InChI InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +CPD-9386 InChIKey UEHGPSGGFKLPTD-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 +CPD-9387 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-9387 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD-9387 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-18 +CPD-9388 SMILE C[C@@H]1O[C@H](O)[C@@H](O)C[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9388 InChI InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9388 InChIKey KYPWIZMAJMNPMJ-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +CPD-9391 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9391 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9391 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-18 +CPD-9392 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9392 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9392 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 +CPD-9394 SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9394 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9394 InChIKey GNTQICZXQYZQNE-HSUXUTPPSA-N Marvin 26.1 7 2026-09-18 +CPD-9395 SMILE C[C@@H](O)[C@@H](O)C[C@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9395 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9395 InChIKey GNTQICZXQYZQNE-SRQIZXRXSA-N Marvin 26.1 7 2026-09-18 +CPD-9396 SMILE C[C@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9396 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9396 InChIKey GNTQICZXQYZQNE-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +CPD-9397 SMILE C[C@@H](O)[C@@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C C8H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-9397 InChI InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-9397 InChIKey GBHWSZVYPRVYEL-PVFLNQBWSA-N Marvin 26.1 7 2026-09-18 +CPD-9398 SMILE C[C@H](O)[C@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C C8H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-9398 InChI InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5+,6+,7+,8+/m0/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 +CPD-9398 InChIKey GBHWSZVYPRVYEL-SLBCVNJHSA-N Marvin 26.1 7 2026-09-18 +CPD-9399 SMILE C[C@@H](O)[C@@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9399 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +CPD-9399 InChIKey GNTQICZXQYZQNE-PBXRRBTRSA-N Marvin 26.1 7 2026-09-18 +CPD-94 SMILE COc1cc(CCCO)ccc1O C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-94 InChI InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 +CPD-94 InChIKey MWOMNLDJNQWJMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9400 SMILE [NH3+][C@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9400 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9400 InChIKey OYIFNHCXNCRBQI-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 +CPD-9401 SMILE [O-]C(=O)CC[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9401 InChI InChI=1S/C8H13NO4/c10-7(11)4-2-5-1-3-6(9-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9401 InChIKey ZASXUESHZGBSOD-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 +CPD-9402 SMILE [O-]C(=O)C[C@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9402 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5+/m1/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9402 InChIKey LIZWYFXJOOUDNV-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +CPD-9403 SMILE [O-]C(=O)C[C@H]1CC[C@@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9403 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9403 InChIKey LIZWYFXJOOUDNV-RFZPGFLSSA-M Marvin 26.1 7 2026-09-18 +CPD-9405 SMILE [O-]C(=O)CC[NH2+]CC([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9405 InChI InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9405 InChIKey GAUBNQMYYJLWNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9406 SMILE CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9406 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9406 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-18 +CPD-9407 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9407 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9407 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-18 +CPD-9408 SMILE C\C(=C/C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9408 InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9408 InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 +CPD-9409 SMILE C[C@H]([C@H](O)C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9409 InChI InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t12-,13-,16+,17-,18-,19+,23-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9409 InChIKey OTENCPQKSBPYCM-GQCNFOOOSA-H Marvin 26.1 7 2026-09-18 +CPD-941 SMILE CCC(C)C(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 +CPD-941 InChI InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 +CPD-941 InChIKey UFNCWFSSEGPJNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9410 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-9410 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 +CPD-9410 InChIKey HRYLQFBHBWLLLL-AHNJNIBGSA-N Marvin 26.1 7 2026-09-18 +CPD-9411 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-9411 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-9411 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 +CPD-9412 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-9412 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-9412 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 +CPD-9413 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9413 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9413 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-18 +CPD-9414 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9414 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9414 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-H Marvin 26.1 7 2026-09-18 +CPD-9415 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD-9415 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD-9415 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-18 +CPD-9416 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD-9416 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD-9416 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-18 +CPD-9417 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-9417 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD-9417 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-18 +CPD-9418 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-9418 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 +CPD-9418 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-18 +CPD-942 SMILE c1ccc2c(c1)sc1ccccc21 C12H8S 0 Marvin 26.1 7 2026-09-18 +CPD-942 InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8S 0 Marvin 26.1 7 2026-09-18 +CPD-942 InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9421 SMILE C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +CPD-9421 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 +CPD-9421 InChIKey NUZLRKBHOBPTQV-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 +CPD-9422 SMILE CCCC(=O)CCCC=O C8H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-9422 InChI InChI=1S/C8H14O2/c1-2-5-8(10)6-3-4-7-9/h7H,2-6H2,1H3 C8H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-9422 InChIKey NKKMPIXWEPUSCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9423 SMILE CCCC(=O)CCCC[NH3+] C8H18NO 1 Marvin 26.1 7 2026-09-18 +CPD-9423 InChI InChI=1S/C8H17NO/c1-2-5-8(10)6-3-4-7-9/h2-7,9H2,1H3/p+1 C8H18NO 1 Marvin 26.1 7 2026-09-18 +CPD-9423 InChIKey UYCHPUIDXXFEKR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-9424 SMILE CCCC1=NCCCC1 C8H15N 0 Marvin 26.1 7 2026-09-18 +CPD-9424 InChI InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 C8H15N 0 Marvin 26.1 7 2026-09-18 +CPD-9424 InChIKey PQSOVRNZJIENNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9425 SMILE CCCC1CCCC[NH2+]1 C8H18N 1 Marvin 26.1 7 2026-09-18 +CPD-9425 InChI InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1 C8H18N 1 Marvin 26.1 7 2026-09-18 +CPD-9425 InChIKey NDNUANOUGZGEPO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD-9426 SMILE CCC[C@@H]1CCCC[NH+]1C C9H20N 1 Marvin 26.1 7 2026-09-18 +CPD-9426 InChI InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1 C9H20N 1 Marvin 26.1 7 2026-09-18 +CPD-9426 InChIKey CUBHREGSQFAWDJ-SECBINFHSA-O Marvin 26.1 7 2026-09-18 +CPD-9429 SMILE CCCOP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H20N5O7P 0 Marvin 26.1 7 2026-09-18 +CPD-9429 InChI InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 C13H20N5O7P 0 Marvin 26.1 7 2026-09-18 +CPD-9429 InChIKey XAMXMSZRQHPMRX-QYVSTXNMSA-N Marvin 26.1 7 2026-09-18 +CPD-943 SMILE O=S1c2ccccc2-c2ccccc12 C12H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-943 InChI InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H C12H8OS 0 Marvin 26.1 7 2026-09-18 +CPD-943 InChIKey NGDPCAMPVQYGCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9430 SMILE CCCC(=O)OP([O-])(=O)OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H20N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-9430 InChI InChI=1S/C14H20N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H2,15,16,17)/t7?,10-,11-,14?/m1/s1 C14H20N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD-9430 InChIKey HXYASMGHIVHQEN-MEKHUTDWSA-N Marvin 26.1 7 2026-09-18 +CPD-9432 SMILE OC[C@H]1OCC(=O)C(O)=C1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-9432 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-9432 InChIKey XUKJGZOHRVCEJL-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-9433 SMILE OC[C@@H]1CC(=O)C(O)=CO1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-9433 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-9433 InChIKey ZXCYXCIWKAILMP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD-9435 SMILE OCC1(O)OCC=CC1=O C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-9435 InChI InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD-9435 InChIKey FUJVJJBVXLPRQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9436 SMILE CC(=C)C=C C5H8 0 Marvin 26.1 7 2026-09-18 +CPD-9436 InChI InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C5H8 0 Marvin 26.1 7 2026-09-18 +CPD-9436 InChIKey RRHGJUQNOFWUDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9437 SMILE [O-]C(=O)CC[C@@H](C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9437 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1 C6H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9437 InChIKey NMUKFRCHLYPKSR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-9438 SMILE OC[C@H](CCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9438 InChI InChI=1S/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9438 InChIKey XPQIPNORJZZYPV-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +CPD-9439 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)C(O)O[C@@H]4COS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](O)[C@H]1O C24H36O39S6 -6 Marvin 26.1 7 2026-09-18 +CPD-9439 InChI InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C24H36O39S6 -6 Marvin 26.1 7 2026-09-18 +CPD-9439 InChIKey CFLYIPGVTFOQCI-SDNHUNQPSA-H Marvin 26.1 7 2026-09-18 +CPD-944 SMILE O=S1(=O)c2ccccc2-c2ccccc12 C12H8O2S 0 Marvin 26.1 7 2026-09-18 +CPD-944 InChI InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H C12H8O2S 0 Marvin 26.1 7 2026-09-18 +CPD-944 InChIKey IKJFYINYNJYDTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9440 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +CPD-9440 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 +CPD-9440 InChIKey LPEPZZAVFJPLNZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +CPD-9441 SMILE CC(C)=CC[C@H](Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C C25H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-9441 InChI InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 C25H28O6 0 Marvin 26.1 7 2026-09-18 +CPD-9441 InChIKey XRYVAQQLDYTHCL-CMJOXMDJSA-N Marvin 26.1 7 2026-09-18 +CPD-9442 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-9442 InChI InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 +CPD-9442 InChIKey VBOYLFNGTSLAAZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +CPD-9443 SMILE CC(C)=CCC(COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9443 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9443 InChIKey LHLLBECTIHFNGQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD-9444 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9444 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9444 InChIKey VWFJDQUYCIWHTN-PVMFERMNSA-K Marvin 26.1 7 2026-09-18 +CPD-9445 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9445 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9445 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 +CPD-9446 SMILE OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-9446 InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD-9446 InChIKey MPCAJMNYNOGXPB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 +CPD-9449 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9449 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD-9449 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-18 +CPD-945 SMILE Oc1ccccc1-c1ccccc1S([O-])=O C12H9O3S -1 Marvin 26.1 7 2026-09-18 +CPD-945 InChI InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1 C12H9O3S -1 Marvin 26.1 7 2026-09-18 +CPD-945 InChIKey HPKSNFTYZHYEKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9451 SMILE CC(C)C(=C\C([O-])=O)\C([O-])=O C7H8O4 -2 Marvin 26.1 7 2026-09-18 +CPD-9451 InChI InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C7H8O4 -2 Marvin 26.1 7 2026-09-18 +CPD-9451 InChIKey NJMGRJLQRLFQQX-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 +CPD-9452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9452 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9452 InChIKey FSCYHDCTHRVSKN-UNOAJODNSA-K Marvin 26.1 7 2026-09-18 +CPD-9453 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9453 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9453 InChIKey IVLBHBFTRNVIAP-HUIBRQQWSA-K Marvin 26.1 7 2026-09-18 +CPD-9454 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9454 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9454 InChIKey IKKLDISSULFFQO-MXWMMQQISA-K Marvin 26.1 7 2026-09-18 +CPD-9455 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9455 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9455 InChIKey LSJLEXWXRKTZAJ-KQKACQDCSA-K Marvin 26.1 7 2026-09-18 +CPD-9456 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9456 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9456 InChIKey NGFSMHKFTZROKJ-SLKMIFNPSA-K Marvin 26.1 7 2026-09-18 +CPD-9457 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9457 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9457 InChIKey JMVSBFJBMXQNJW-PSTDWBAXSA-K Marvin 26.1 7 2026-09-18 +CPD-9459 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9459 InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9459 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-18 +CPD-946 SMILE Oc1ccccc1-c1ccccc1 C12H10O 0 Marvin 26.1 7 2026-09-18 +CPD-946 InChI InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H C12H10O 0 Marvin 26.1 7 2026-09-18 +CPD-946 InChIKey LLEMOWNGBBNAJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9460 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H54O9 -2 Marvin 26.1 7 2026-09-18 +CPD-9460 InChI InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/p-2/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 C36H54O9 -2 Marvin 26.1 7 2026-09-18 +CPD-9460 InChIKey IUCHKMAZAWJNBJ-RCYXVVTDSA-L Marvin 26.1 7 2026-09-18 +CPD-9461 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C42H64O14 -2 Marvin 26.1 7 2026-09-18 +CPD-9461 InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 C42H64O14 -2 Marvin 26.1 7 2026-09-18 +CPD-9461 InChIKey BQPYEFAVIPEQIK-AGCVEWRESA-L Marvin 26.1 7 2026-09-18 +CPD-9462 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C42H65O14 -1 Marvin 26.1 7 2026-09-18 +CPD-9462 InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/p-1/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 C42H65O14 -1 Marvin 26.1 7 2026-09-18 +CPD-9462 InChIKey YOSRLTNUOCHBEA-SGVKAIFKSA-M Marvin 26.1 7 2026-09-18 +CPD-9464 SMILE 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InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-34(57)35(65-39-32(55)30(53)28(51)23(19-49)62-39)36(37(67-41)38(58)59)66-40-33(56)31(54)29(52)24(20-50)63-40/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/p-2/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 C48H74O19 -2 Marvin 26.1 7 2026-09-18 +CPD-9469 InChIKey IKLJZXPOWHPNML-WCRAFUTRSA-L Marvin 26.1 7 2026-09-18 +CPD-9470 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)C5CC[C@@]34C)C2C1)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9470 InChI InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/p-1/t20?,21?,22?,23-,26-,27-,28+,29+,30-/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9470 InChIKey QMHCWDVPABYZMC-NJMHOMCLSA-M Marvin 26.1 7 2026-09-18 +CPD-9472 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CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9481 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9481 InChIKey PGOYMURMZNDHNS-MYPRUECHSA-M Marvin 26.1 7 2026-09-18 +CPD-9482 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1 C30H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-9482 InChI InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-18 +CPD-9482 InChIKey FNRBOAGVUNHDIL-LMZUXBMISA-N Marvin 26.1 7 2026-09-18 +CPD-9483 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C([O-])=O C30H44O6 -2 Marvin 26.1 7 2026-09-18 +CPD-9483 InChI InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 C30H44O6 -2 Marvin 26.1 7 2026-09-18 +CPD-9483 InChIKey IDGXIXSKISLYAC-WNTKNEGGSA-L Marvin 26.1 7 2026-09-18 +CPD-9484 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O9 -1 Marvin 26.1 7 2026-09-18 +CPD-9484 InChI InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/p-1/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 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InChI=1S/C21H26N2O10/c24-9-14-17(28)18(29)19(30)20(33-14)23-8-10(11-3-1-2-4-13(11)23)7-15(25)22-12(21(31)32)5-6-16(26)27/h1-4,8,12,14,17-20,24,28-30H,5-7,9H2,(H,22,25)(H,26,27)(H,31,32)/p-3/t12-,14+,17+,18-,19+,20+/m0/s1 C21H23N2O10 -3 Marvin 26.1 7 2026-09-18 +CPD-9573 InChIKey PPKYVFHFFAMMLR-NDXMBDNFSA-K Marvin 26.1 7 2026-09-18 +CPD-9577 SMILE CC(C)[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H16N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-9577 InChI InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/t14-/m0/s1 C15H16N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-9577 InChIKey AZEGJHGXTSUPPG-AWEZNQCLSA-L Marvin 26.1 7 2026-09-18 +CPD-9582 SMILE [O-]C(Cc1c[nH]c2ccccc12)=N[C@@H](Cc1ccccc1)C([O-])=O C19H16N2O3 -2 Marvin 26.1 7 2026-09-18 +CPD-9582 InChI InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/p-2/t17-/m0/s1 C19H16N2O3 -2 Marvin 26.1 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C27H28O15 -2 Marvin 26.1 7 2026-09-18 +CPD-9587 InChI InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/p-2/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +CPD-9587 InChIKey IUYFTHKQEWZTHY-QMVGNYJJSA-L Marvin 26.1 7 2026-09-18 +CPD-9588 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H26O14 -2 Marvin 26.1 7 2026-09-18 +CPD-9588 InChI InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/p-2/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m1/s1 C27H26O14 -2 Marvin 26.1 7 2026-09-18 +CPD-9588 InChIKey GKLSYIMLZDYQBJ-LRRIKIGNSA-L Marvin 26.1 7 2026-09-18 +CPD-9592 SMILE 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26.1 7 2026-09-18 +CPD-9611 InChI InChI=1S/C47H64O3/c1-10-34(2)19-13-20-35(3)21-14-22-36(4)23-15-24-37(5)25-16-26-38(6)27-17-28-39(7)29-18-30-40(8)33-44(48)45-41(9)46(49)42-31-11-12-32-43(42)47(45)50/h11-12,19,21,23,25,27,29,31-33H,10,13-18,20,22,24,26,28,30H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-33+ C47H64O3 0 Marvin 26.1 7 2026-09-18 +CPD-9611 InChIKey YWMLSCOVGHJYHM-ILMHSFRGSA-N Marvin 26.1 7 2026-09-18 +CPD-9612 SMILE CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O C39H66O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-9612 InChI InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 C39H66O2S2 0 Marvin 26.1 7 2026-09-18 +CPD-9612 InChIKey GHRWXPXOBGRSHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9613 SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C58H89NO3 0 Marvin 26.1 7 2026-09-18 +CPD-9613 InChI InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H89NO3 0 Marvin 26.1 7 2026-09-18 +CPD-9613 InChIKey WDVDSFZLRFLVJT-AVRCVIBKSA-N Marvin 26.1 7 2026-09-18 +CPD-9615 SMILE COc1cc2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c(OC)c1O C17H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-9615 InChI InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 +CPD-9615 InChIKey BHXGNEJDWATDFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9616 SMILE COc1cc2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2cc1OC C17H14O6 0 Marvin 26.1 7 2026-09-18 +CPD-9616 InChI 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InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/p-1/t9-,11-,12+,13-,14+,16?/m1/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-18 +CPD-9642 InChIKey DNQQEEOKVVSMQI-WWSROUDQSA-M Marvin 26.1 7 2026-09-18 +CPD-9646 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +CPD-9646 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 +CPD-9646 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-18 +CPD-9647 SMILE 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C2H3Cl3O 0 Marvin 26.1 7 2026-09-18 +CPD-9673 InChI InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 C2H3Cl3O 0 Marvin 26.1 7 2026-09-18 +CPD-9673 InChIKey KPWDGTGXUYRARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9674 SMILE [O-]C(=O)C(Cl)Cl C2HCl2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9674 InChI InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C2HCl2O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9674 InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9675 SMILE [O-]C(=O)C(Cl)(Cl)Cl C2Cl3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9675 InChI InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1 C2Cl3O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9675 InChIKey YNJBWRMUSHSURL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9676 SMILE OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O C8H13Cl3O6 0 Marvin 26.1 7 2026-09-18 +CPD-9676 InChI InChI=1S/C8H13Cl3O6/c9-8(10,11)2-16-7-6(15)5(14)4(13)3(1-12)17-7/h3-7,12-15H,1-2H2/t3-,4-,5+,6-,7-/m1/s1 C8H13Cl3O6 0 Marvin 26.1 7 2026-09-18 +CPD-9676 InChIKey JMIZQJXRDKPSKP-XUUWZHRGSA-N 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InChIKey KAZTVTFKDLJVBH-RXHUWYBMSA-N Marvin 26.1 7 2026-09-18 +CPD-9695 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc(O[C@@H]3O[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C30H36O16 0 Marvin 26.1 7 2026-09-18 +CPD-9695 InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1 C30H36O16 0 Marvin 26.1 7 2026-09-18 +CPD-9695 InChIKey OBZQFWQGMXWKEI-FNVGUSKRSA-N Marvin 26.1 7 2026-09-18 +CPD-9698 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9698 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9698 InChIKey JHEDABDMLBOYRG-LLWSESFUSA-K Marvin 26.1 7 2026-09-18 +CPD-9699 SMILE [NH3+]C(CC1CC1=C)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-9699 InChI InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10) C7H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD-9699 InChIKey OOJZCXFXPZGUBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9700 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC1CC1=C)C([O-])=O)C([O-])=O C12H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9700 InChI InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t7?,8-,9-/m0/s1 C12H16N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9700 InChIKey UYDZYCPIQSRXKU-NPPUSCPJSA-L Marvin 26.1 7 2026-09-18 +CPD-9701 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9701 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9701 InChIKey JHEDABDMLBOYRG-FQTMVLHBSA-K Marvin 26.1 7 2026-09-18 +CPD-9710 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc2OCOc2cc1OC C18H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-9710 InChI InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 C18H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD-9710 InChIKey GYUPEJCNVAKZSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9711 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO C23H24O7 0 Marvin 26.1 7 2026-09-18 +CPD-9711 InChI InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-22,24-25H,1,7,9-10H2,2-3H3/t16-,20-,21+,22+/m1/s1 C23H24O7 0 Marvin 26.1 7 2026-09-18 +CPD-9711 InChIKey MMPZIMLLXOEISC-XXMUNEJQSA-N Marvin 26.1 7 2026-09-18 +CPD-9716 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc(OC)c(OC)cc1OC C19H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-9716 InChI InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 C19H17O7 -1 Marvin 26.1 7 2026-09-18 +CPD-9716 InChIKey HCBHUSZRPOFQMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9717 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C44H66O4 0 Marvin 26.1 7 2026-09-18 +CPD-9717 InChI InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ C44H66O4 0 Marvin 26.1 7 2026-09-18 +CPD-9717 InChIKey DBESHHFMIFSNRV-RJYQSXAYSA-N Marvin 26.1 7 2026-09-18 +CPD-9718 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C46H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-9718 InChI InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2 0 Marvin 26.1 7 2026-09-18 +CPD-9718 InChIKey RAKQPZMEYJZGPI-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 +CPD-9719 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C61H88O2 0 Marvin 26.1 7 2026-09-18 +CPD-9719 InChI InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H88O2 0 Marvin 26.1 7 2026-09-18 +CPD-9719 InChIKey OCQQATZYCNAKQB-UQUNHUMXSA-N Marvin 26.1 7 2026-09-18 +CPD-9720 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C56H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-9720 InChI InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-9720 InChIKey WCRXHNIUHQUASO-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 +CPD-9721 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C76H112O2 0 Marvin 26.1 7 2026-09-18 +CPD-9721 InChI InChI=1S/C76H112O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ C76H112O2 0 Marvin 26.1 7 2026-09-18 +CPD-9721 InChIKey PZCKKEDSUIYKTM-HWRCDASFSA-N Marvin 26.1 7 2026-09-18 +CPD-9722 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C71H104O2 0 Marvin 26.1 7 2026-09-18 +CPD-9722 InChI InChI=1S/C71H104O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ C71H104O2 0 Marvin 26.1 7 2026-09-18 +CPD-9722 InChIKey JRQRCGAQNZQEJS-WPPIEQSHSA-N Marvin 26.1 7 2026-09-18 +CPD-9723 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C66H96O2 0 Marvin 26.1 7 2026-09-18 +CPD-9723 InChI InChI=1S/C66H96O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H96O2 0 Marvin 26.1 7 2026-09-18 +CPD-9723 InChIKey YYDMANIEKFAEJC-RYZSZPJESA-N Marvin 26.1 7 2026-09-18 +CPD-9724 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C41H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-9724 InChI InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H56O2 0 Marvin 26.1 7 2026-09-18 +CPD-9724 InChIKey PFRQBZFETXBLTP-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 +CPD-9725 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C36H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-9725 InChI InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+ C36H48O2 0 Marvin 26.1 7 2026-09-18 +CPD-9725 InChIKey HYPYXGZDOYTYDR-HAJWAVTHSA-N Marvin 26.1 7 2026-09-18 +CPD-9726 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-9726 InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ C31H40O2 0 Marvin 26.1 7 2026-09-18 +CPD-9726 InChIKey DKHGMERMDICWDU-GHDNBGIDSA-N Marvin 26.1 7 2026-09-18 +CPD-9727 SMILE OCCCC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9727 InChI InChI=1S/C5H8O4/c6-3-1-2-4(7)5(8)9/h6H,1-3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9727 InChIKey MMTYWJNSFWVPPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9728 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-9728 InChI InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H72O2 0 Marvin 26.1 7 2026-09-18 +CPD-9728 InChIKey LXKDFTDVRVLXFY-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 +CPD-9729 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C26H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-9729 InChI InChI=1S/C26H32O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)25(27)23-14-6-7-15-24(23)26(22)28/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C26H32O2 0 Marvin 26.1 7 2026-09-18 +CPD-9729 InChIKey RCQDLJXVQRWEON-YEFHWUCQSA-N Marvin 26.1 7 2026-09-18 +CPD-9730 SMILE CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C21H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-9730 InChI InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+ C21H24O2 0 Marvin 26.1 7 2026-09-18 +CPD-9730 InChIKey PTWSIIUEOFZCHW-NTCAYCPXSA-N Marvin 26.1 7 2026-09-18 +CPD-9731 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C45H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-9731 InChI InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ C45H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-9731 InChIKey GJIGVPBRJFOUGD-SSQLMYNASA-N Marvin 26.1 7 2026-09-18 +CPD-9732 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-9732 InChI InChI=1S/C40H54O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H54O2 0 Marvin 26.1 7 2026-09-18 +CPD-9732 InChIKey PZQIKROWSQGHQV-ROTSUDQPSA-N Marvin 26.1 7 2026-09-18 +CPD-9733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C55H78O2 0 Marvin 26.1 7 2026-09-18 +CPD-9733 InChI InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H78O2 0 Marvin 26.1 7 2026-09-18 +CPD-9733 InChIKey MZHQKWYODJVUBB-RNFPTGGASA-N Marvin 26.1 7 2026-09-18 +CPD-9734 SMILE [O-]C(=O)C(=O)C=C=C C5H3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9734 InChI InChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h3H,1H2,(H,7,8)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9734 InChIKey BHAKTUBFIPSXEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9735 SMILE [O-]C(=O)C(=O)C1CC1=C C6H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9735 InChI InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)/p-1 C6H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9735 InChIKey IZYQYTLECIJWMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9736 SMILE OC(CC([O-])=O)(C1CC1=C)C([O-])=O C8H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9736 InChI InChI=1S/C8H10O5/c1-4-2-5(4)8(13,7(11)12)3-6(9)10/h5,13H,1-3H2,(H,9,10)(H,11,12)/p-2 C8H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9736 InChIKey HVURSLAWIDCRKB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9737 SMILE OC(C(C1CC1=C)C([O-])=O)C([O-])=O C8H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9737 InChI InChI=1S/C8H10O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-6,9H,1-2H2,(H,10,11)(H,12,13)/p-2 C8H8O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9737 InChIKey HEWAJTLQEJUAGF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9738 SMILE [O-]C(=O)C(C1CC1=C)C(=O)C([O-])=O C8H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9738 InChI InChI=1S/C8H8O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-5H,1-2H2,(H,10,11)(H,12,13)/p-2 C8H6O5 -2 Marvin 26.1 7 2026-09-18 +CPD-9738 InChIKey CZHVVOQJNLDEEU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9739 SMILE [O-]C(=O)C(=O)CC1CC1=C C7H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9739 InChI InChI=1S/C7H8O3/c1-4-2-5(4)3-6(8)7(9)10/h5H,1-3H2,(H,9,10)/p-1 C7H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9739 InChIKey IKTGVEIOCJLOFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9741 SMILE CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3C(CC=C(C)C)C(C)=CCC3(C)C(=O)c12 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9741 InChI InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/p-1 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9741 InChIKey FMJIKKXSIVRJGO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9742 SMILE CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)c12 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9742 InChI InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/p-1 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9742 InChIKey BSQZWSGAKJSBOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9743 SMILE CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3CC=C(CCC=C(C)C)CC3(C)C(=O)c12 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9743 InChI InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/p-1 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9743 InChIKey YCZAHJSVHOSXPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9744 SMILE CC(C)c1c(O)c([O-])c(C=O)c2C(=O)C3CC=C(C)C(CC=C(C)C)C3(C)C(=O)c12 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9744 InChI InChI=1S/C25H30O5/c1-12(2)7-9-16-14(5)8-10-17-22(28)19-15(11-26)21(27)23(29)18(13(3)4)20(19)24(30)25(16,17)6/h7-8,11,13,16-17,27,29H,9-10H2,1-6H3/p-1 C25H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9744 InChIKey PHFQEHPMSYAMIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9745 SMILE COc1c([O-])c(C=O)c2C(=O)C3C(CC=C(C)C)C(C)=CCC3(C)C(=O)c2c1C(C)C C26H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9745 InChI InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/p-1 C26H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9745 InChIKey JIBJRIUIIPXXGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9746 SMILE COc1c([O-])c(C=O)c2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)c2c1C(C)C C26H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9746 InChI InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 C26H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9746 InChIKey FGQZFAWOAMMXKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9747 SMILE COc1c([O-])c(C=O)c2C(=O)C3CC=C(CCC=C(C)C)CC3(C)C(=O)c2c1C(C)C C26H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9747 InChI InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-18-23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(30)26(18,5)12-16/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 C26H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD-9747 InChIKey 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Marvin 26.1 7 2026-09-18 +CPD-9750 InChIKey NHXUWASKMTXOKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9752 SMILE CC(C)c1cc(O)c(C)c2cc(O)c(C)cc12 C15H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-9752 InChI InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3 C15H18O2 0 Marvin 26.1 7 2026-09-18 +CPD-9752 InChIKey OKOXDXHTJZNGOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9754 SMILE CC(C)C1=CC(=O)C(C)(O)c2cc(O)c(C)cc12 C15H18O3 0 Marvin 26.1 7 2026-09-18 +CPD-9754 InChI InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3 C15H18O3 0 Marvin 26.1 7 2026-09-18 +CPD-9754 InChIKey JLCJSBOHWRDWQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9755 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-9755 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD-9755 InChIKey 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C41H62O 0 Marvin 26.1 7 2026-09-18 +CPD-9853 InChI InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 +CPD-9853 InChIKey CEOQUICSVHNIPJ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-18 +CPD-9854 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C41H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-9854 InChI InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+ C41H62O2 0 Marvin 26.1 7 2026-09-18 +CPD-9854 InChIKey OOYKEXOZUBWOSX-NFDZFSPWSA-N Marvin 26.1 7 2026-09-18 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C43H66O4 0 Marvin 26.1 7 2026-09-18 +CPD-9861 InChIKey OHBHBMXNJCUMCR-DKCCAHEHSA-N Marvin 26.1 7 2026-09-18 +CPD-9862 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C56H86O 0 Marvin 26.1 7 2026-09-18 +CPD-9862 InChI InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C56H86O 0 Marvin 26.1 7 2026-09-18 +CPD-9862 InChIKey ITHUBQNZOUHCMG-GBBROCKZSA-N Marvin 26.1 7 2026-09-18 +CPD-9863 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C51H78O 0 Marvin 26.1 7 2026-09-18 +CPD-9863 InChI InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C51H78O 0 Marvin 26.1 7 2026-09-18 +CPD-9863 InChIKey MQWDEJWAPBLVSY-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 +CPD-9864 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C57H85O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9864 InChI InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ C57H85O3 -1 Marvin 26.1 7 2026-09-18 +CPD-9864 InChIKey CMPNJZREBHCPHN-LTNIBBDRSA-M Marvin 26.1 7 2026-09-18 +CPD-9865 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O2 0 Marvin 26.1 7 2026-09-18 +CPD-9865 InChI InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C57H88O2 0 Marvin 26.1 7 2026-09-18 +CPD-9865 InChIKey FYLLWSGFAAQKHU-GBBROCKZSA-N Marvin 26.1 7 2026-09-18 +CPD-9866 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-9866 InChI InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C52H80O2 0 Marvin 26.1 7 2026-09-18 +CPD-9866 InChIKey XRYXRAOXVPWHHK-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 +CPD-9867 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C56H86O2 0 Marvin 26.1 7 2026-09-18 +CPD-9867 InChI InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ C56H86O2 0 Marvin 26.1 7 2026-09-18 +CPD-9867 InChIKey CAUJTFNFOAMXRT-XRBHBMLSSA-N Marvin 26.1 7 2026-09-18 +CPD-9868 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C51H78O2 0 Marvin 26.1 7 2026-09-18 +CPD-9868 InChI InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ C51H78O2 0 Marvin 26.1 7 2026-09-18 +CPD-9868 InChIKey PKYZMVIVZPJXFM-XBVQZQHUSA-N Marvin 26.1 7 2026-09-18 +CPD-9869 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O3 0 Marvin 26.1 7 2026-09-18 +CPD-9869 InChI InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H88O3 0 Marvin 26.1 7 2026-09-18 +CPD-9869 InChIKey LIOKNOIJMJKVCG-RDSVHMIISA-N Marvin 26.1 7 2026-09-18 +CPD-9870 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O3 0 Marvin 26.1 7 2026-09-18 +CPD-9870 InChI InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O3 0 Marvin 26.1 7 2026-09-18 +CPD-9870 InChIKey SKAOREKNLOKWTC-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 +CPD-9871 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O3 0 Marvin 26.1 7 2026-09-18 +CPD-9871 InChI InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H90O3 0 Marvin 26.1 7 2026-09-18 +CPD-9871 InChIKey XCOXSBLQZPFVGK-RGIWONJESA-N Marvin 26.1 7 2026-09-18 +CPD-9872 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O3 0 Marvin 26.1 7 2026-09-18 +CPD-9872 InChI InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O3 0 Marvin 26.1 7 2026-09-18 +CPD-9872 InChIKey GLNRSJSLTUCXTP-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +CPD-9873 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O4 0 Marvin 26.1 7 2026-09-18 +CPD-9873 InChI InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H90O4 0 Marvin 26.1 7 2026-09-18 +CPD-9873 InChIKey VLMQNHNMQVLPQI-AVRCVIBKSA-N Marvin 26.1 7 2026-09-18 +CPD-9875 SMILE COc1cc(\C=C\COC(C)=O)ccc1O C12H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-9875 InChI InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+ C12H14O4 0 Marvin 26.1 7 2026-09-18 +CPD-9875 InChIKey XLZFUNZRKIQHOL-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +CPD-9889 SMILE COc1cc(OC)c(C(=O)\C=C\c2ccccc2)c(OC)c1OC C19H20O5 0 Marvin 26.1 7 2026-09-18 +CPD-9889 InChI InChI=1S/C19H20O5/c1-21-15-12-16(22-2)18(23-3)19(24-4)17(15)14(20)11-10-13-8-6-5-7-9-13/h5-12H,1-4H3/b11-10+ C19H20O5 0 Marvin 26.1 7 2026-09-18 +CPD-9889 InChIKey FFFNVXJUSGYQSV-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 +CPD-9890 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C/CCCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9890 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/p-1/b24-22-/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9890 InChIKey DPSVAJOUDJRIIM-DJUMRUNUSA-M Marvin 26.1 7 2026-09-18 +CPD-9891 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C\CCCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9891 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/p-1/b24-22+/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-18 +CPD-9891 InChIKey DPSVAJOUDJRIIM-SRVFJMMHSA-M Marvin 26.1 7 2026-09-18 +CPD-9892 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C C33H66 0 Marvin 26.1 7 2026-09-18 +CPD-9892 InChI InChI=1S/C33H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-33H2,2H3 C33H66 0 Marvin 26.1 7 2026-09-18 +CPD-9892 InChIKey DRJAAODMPBOZLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9893 SMILE COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 C21H16NO5 1 Marvin 26.1 7 2026-09-18 +CPD-9893 InChI InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C21H16NO5 1 Marvin 26.1 7 2026-09-18 +CPD-9893 InChIKey RNSBFHHWMMKJAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD-9894 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C47H69O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9894 InChI InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ C47H69O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9894 InChIKey ZTGCMYPRIIAXFD-LHSBZCSKSA-M Marvin 26.1 7 2026-09-18 +CPD-9895 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C57H85O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9895 InChI InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+ C57H85O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9895 InChIKey HGWUGDIATLOPBN-BHZQGFRMSA-M Marvin 26.1 7 2026-09-18 +CPD-9896 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C52H77O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9896 InChI InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+ C52H77O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9896 InChIKey FMSCZYMOUYOENK-OPSRSWOASA-M Marvin 26.1 7 2026-09-18 +CPD-9897 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C58H87O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9897 InChI InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C58H87O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9897 InChIKey WCQCNOIKXGNDLX-RDSVHMIISA-M Marvin 26.1 7 2026-09-18 +CPD-9898 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C53H79O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9898 InChI InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C53H79O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9898 InChIKey FDPPBYXDOXRDHA-JSGWLJPKSA-M Marvin 26.1 7 2026-09-18 +CPD-9899 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C48H71O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9899 InChI InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C48H71O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9899 InChIKey DZWHYPVPTJPQQX-MYCGWMCTSA-M Marvin 26.1 7 2026-09-18 +CPD-9903 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C42H61O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9903 InChI InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ C42H61O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9903 InChIKey LIEYLSGXGOXYTD-CTBYCIIYSA-M Marvin 26.1 7 2026-09-18 +CPD-9904 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C43H63O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9904 InChI InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C43H63O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9904 InChIKey KYBJQEICWVEWIL-TUUMQRACSA-M Marvin 26.1 7 2026-09-18 +CPD-9905 SMILE C[C@]12C3C(OC1=O)C=C1C[C@@](C)(CCC1[C@@]3(C)CCC2O)C=C C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-9905 InChI InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13?,14?,15?,16?,18-,19-,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 +CPD-9905 InChIKey SPZLJXUKZRAIQP-ISYXSIGESA-N Marvin 26.1 7 2026-09-18 +CPD-9906 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-18 +CPD-9906 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-18 +CPD-9906 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-18 +CPD-9907 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-9907 InChI InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-9907 InChIKey GNNRCBBKCVNPSC-VDWQKOAOSA-N Marvin 26.1 7 2026-09-18 +CPD-9908 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-18 +CPD-9908 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-18 +CPD-9908 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-18 +CPD-9910 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-18 +CPD-9910 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-18 +CPD-9910 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-18 +CPD-9911 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-18 +CPD-9911 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-18 +CPD-9911 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-18 +CPD-9912 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 +CPD-9912 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 +CPD-9912 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-18 +CPD-9913 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9913 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9913 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-18 +CPD-9914 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-9914 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 +CPD-9914 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9915 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H50O7 0 Marvin 26.1 7 2026-09-18 +CPD-9915 InChI InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C36H50O7 0 Marvin 26.1 7 2026-09-18 +CPD-9915 InChIKey ZBQZCMIYCTXPBB-GQBMLQGDSA-N Marvin 26.1 7 2026-09-18 +CPD-9916 SMILE CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O C51H78O8 0 Marvin 26.1 7 2026-09-18 +CPD-9916 InChI InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C51H78O8 0 Marvin 26.1 7 2026-09-18 +CPD-9916 InChIKey PDOUICUKTQRPHO-MENSNCDRSA-N Marvin 26.1 7 2026-09-18 +CPD-9917 SMILE CC[C@H](C)CCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9917 InChI InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD-9917 InChIKey XKLJLHAPJBUBNL-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 +CPD-9918 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CC1CCCCC1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-9918 InChI InChI=1S/C30H50N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,38,40-41H,3-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD-9918 InChIKey CHIWZWSEMXNANT-LNSOOWQSSA-I Marvin 26.1 7 2026-09-18 +CPD-9919 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-9919 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-9919 InChIKey NIRMOOCHGJGPKG-RKOGWWSCSA-N Marvin 26.1 7 2026-09-18 +CPD-9920 SMILE C[C@@]1(CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-9920 InChI InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16-17,21H,1,7-8,10-13H2,2-5H3/t14-,16+,17-,19-,20-/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +CPD-9920 InChIKey HPFBDDHVNYWUGF-MFMLGXQFSA-N Marvin 26.1 7 2026-09-18 +CPD-9921 SMILE CC(C)C1=CC[C@@H]2C(CC[C@@H]3C(C)(C)CCC[C@@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-9921 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD-9921 InChIKey ASPVQUYRFYUDSC-GGPKGHCWSA-N Marvin 26.1 7 2026-09-18 +CPD-9923 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-9923 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 +CPD-9923 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-18 +CPD-9924 SMILE O[C@@H]1[C@H](CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-18 +CPD-9924 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t9-,11+,12+/m0/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-18 +CPD-9924 InChIKey JKJGLRGLOMRXFN-MVWJERBFSA-K Marvin 26.1 7 2026-09-18 +CPD-9925 SMILE 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C16H17K3O7PS 1 Marvin 26.1 7 2026-09-18 +CPD-9926 InChIKey DRADVLDMPYYQDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9927 SMILE [K+].[K+].[K+].CCCc1ccc(cc1)-c1ccc(CCCC(P(O)([O-])=O)S([O-])(=O)=O)cc1 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-18 +CPD-9927 InChI InChI=1S/C19H25O6PS.3K/c1-2-4-15-7-11-17(12-8-15)18-13-9-16(10-14-18)5-3-6-19(26(20,21)22)27(23,24)25;;;/h7-14,19H,2-6H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;3*+1/p-2 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-18 +CPD-9927 InChIKey FZZSEWIFTHAVJY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9928 SMILE [K+].[K+].[K+].OP([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)S([O-])(=O)=O C16H17K3O6PS 1 Marvin 26.1 7 2026-09-18 +CPD-9928 InChI InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-2 C16H17K3O6PS 1 Marvin 26.1 7 2026-09-18 +CPD-9928 InChIKey LBNUOQAEVSXSSE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD-9929 SMILE 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InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H84O4 0 Marvin 26.1 7 2026-09-18 +CPD-9957 InChIKey NPCOQXAVBJJZBQ-WJNLUYJISA-N Marvin 26.1 7 2026-09-18 +CPD-9958 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C59H92O4 0 Marvin 26.1 7 2026-09-18 +CPD-9958 InChI InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H92O4 0 Marvin 26.1 7 2026-09-18 +CPD-9958 InChIKey QNTNKSLOFHEFPK-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 +CPD-9959 SMILE C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-9959 InChI InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 +CPD-9959 InChIKey CYLSPJUZBPWJGC-ITDIGPHOSA-N Marvin 26.1 7 2026-09-18 +CPD-9960 SMILE C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-9960 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-9960 InChIKey ZRRTYQUKAJCICD-AVNXNWIJSA-N Marvin 26.1 7 2026-09-18 +CPD-9961 SMILE C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-9961 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 +CPD-9961 InChIKey ZRRTYQUKAJCICD-APAOZMKASA-N Marvin 26.1 7 2026-09-18 +CPD-9962 SMILE C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-9962 InChI InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 +CPD-9962 InChIKey SHUZZAXJEJPUGA-CCUNJIBTSA-N Marvin 26.1 7 2026-09-18 +CPD-9965 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-9965 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD-9965 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 +CPD-9967 SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H81NO3 0 Marvin 26.1 7 2026-09-18 +CPD-9967 InChI InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H81NO3 0 Marvin 26.1 7 2026-09-18 +CPD-9967 InChIKey GCQAFBRARRTBAO-NSCWJZNLSA-N Marvin 26.1 7 2026-09-18 +CPD-9968 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C60H86O2 0 Marvin 26.1 7 2026-09-18 +CPD-9968 InChI InChI=1S/C60H86O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H86O2 0 Marvin 26.1 7 2026-09-18 +CPD-9968 InChIKey SPQBMHDFIQQHCM-ALCXCGRTSA-N Marvin 26.1 7 2026-09-18 +CPD-9969 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C65H94O2 0 Marvin 26.1 7 2026-09-18 +CPD-9969 InChI InChI=1S/C65H94O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H94O2 0 Marvin 26.1 7 2026-09-18 +CPD-9969 InChIKey ADMOTUBJWLTYAX-SOKMHQJSSA-N Marvin 26.1 7 2026-09-18 +CPD-9970 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C70H102O2 0 Marvin 26.1 7 2026-09-18 +CPD-9970 InChI InChI=1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H102O2 0 Marvin 26.1 7 2026-09-18 +CPD-9970 InChIKey VVEVMVLAURRPOG-RVHIBIGXSA-N Marvin 26.1 7 2026-09-18 +CPD-9971 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C75H110O2 0 Marvin 26.1 7 2026-09-18 +CPD-9971 InChI InChI=1S/C75H110O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H110O2 0 Marvin 26.1 7 2026-09-18 +CPD-9971 InChIKey JKTUYRFJNJLIJW-ZNWIKROFSA-N Marvin 26.1 7 2026-09-18 +CPD-9972 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9972 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD-9972 InChIKey DZNALTJEOIIEJL-IBZXXNHPSA-K Marvin 26.1 7 2026-09-18 +CPD-9973 SMILE [NH3+]CCCC[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O 3 Marvin 26.1 7 2026-09-18 +CPD-9974 SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C10H25N3O3 2 Marvin 26.1 7 2026-09-18 +CPD-9974 InChI InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/t8-,9+/m1/s1 C10H25N3O3 2 Marvin 26.1 7 2026-09-18 +CPD-9974 InChIKey BZUIJMCJNWUGKQ-BDAKNGLRSA-P Marvin 26.1 7 2026-09-18 +CPD-9976 SMILE C\C(CC\C=C(/C)C=O)=C/CO C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-9976 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-9976 InChIKey FRKZCCBKUZTFCA-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +CPD-9977 SMILE C\C(CO)=C/CC\C(C)=C\C=O C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-9977 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 +CPD-9977 InChIKey WTWGQWLNUNSMGM-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +CPD-9978 SMILE C\C(CC\C=C(/C)C=O)=C/C=O C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-9978 InChI InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C10H14O2 0 Marvin 26.1 7 2026-09-18 +CPD-9978 InChIKey GRHWFPUCRVCMRY-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 +CPD-9980 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9980 InChI InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD-9980 InChIKey DKGYTSKPMLWLEI-FIZOKRMRSA-M Marvin 26.1 7 2026-09-18 +CPD-9981 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-18 +CPD-9981 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-18 +CPD-9981 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-18 +CPD-9983 SMILE OC(=NCC([O-])=O)c1cccc(O)c1O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-9983 InChI InChI=1S/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 +CPD-9983 InChIKey QEQVYIIYYNYLHC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9984 SMILE C[C@H]1OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1N=C([O-])CN=C(O)c1cccc(O)c1O C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 +CPD-9984 InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/p-5/t16-,17-,18-,28+,29+,30+/m1/s1 C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 +CPD-9984 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-I Marvin 26.1 7 2026-09-18 +CPD-9985 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 +CPD-9985 InChI InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p-1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 +CPD-9985 InChIKey GKIMOVAPSAVJHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9986 SMILE OC(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C22H24N3O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9986 InChI InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-5 C22H24N3O16 -5 Marvin 26.1 7 2026-09-18 +CPD-9986 InChIKey JIVPNYWQBCSFIL-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD-9987 SMILE CC1OC(=NC1C(=O)N(CCCCN=C(O)c1cccc(O)c1O)CCCN=C(O)c1cccc([O-])c1O)c1cccc(O)c1O C32H35N4O10 -1 Marvin 26.1 7 2026-09-18 +CPD-9987 InChI InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/p-1 C32H35N4O10 -1 Marvin 26.1 7 2026-09-18 +CPD-9987 InChIKey BWPMKVHHFNGYEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD-9989 SMILE C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc1cnc[nH]1)c1cccc(O)c1O C16H18N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-9989 InChI InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 C16H18N4O5 0 Marvin 26.1 7 2026-09-18 +CPD-9989 InChIKey FCWIGDCVHNNXFS-RNCFNFMXSA-N Marvin 26.1 7 2026-09-18 +CPD-9990 SMILE ON(CCc1cnc[nH]1)C(=O)[C@@H]1CSC(=N1)c1cccc(O)c1O C15H16N4O4S 0 Marvin 26.1 7 2026-09-18 +CPD-9990 InChI 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Marvin 26.1 7 2026-09-18 +CPD0-1040 InChIKey VJNXUFOTKNTNPG-IOSLPCCCSA-N Marvin 26.1 7 2026-09-18 +CPD0-1041 SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1041 InChI InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1041 InChIKey OGHAROSJZRTIOK-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD0-1042 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O C11H14N4O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1042 InChI InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1 C11H14N4O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1042 InChIKey WJNGQIYEQLPJMN-IOSLPCCCSA-N Marvin 26.1 7 2026-09-18 +CPD0-1043 SMILE CN1C(=N)Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1043 InChI InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1043 InChIKey UTAIYTHAJQNQDW-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD0-1045 SMILE OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C1=NN=C2C1=NC=NC2=O C10H10N4O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1045 InChI InChI=1S/C10H10N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2/t3-,7-,8-,9+/m0/s1 C10H10N4O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1045 InChIKey GBQYHSLLQWEICU-ROUYLAABSA-N Marvin 26.1 7 2026-09-18 +CPD0-1048 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1048 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1048 InChIKey HEGSGKPQLMEBJL-RGDJUOJXSA-N Marvin 26.1 7 2026-09-18 +CPD0-1049 SMILE CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C20H38O11 0 Marvin 26.1 7 2026-09-18 +CPD0-1049 InChI InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-16(26)14(24)13(23)12(30-19)10-29-20-17(27)15(25)18(31-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m1/s1 C20H38O11 0 Marvin 26.1 7 2026-09-18 +CPD0-1049 InChIKey LLLQOXKKJGDQQF-YHHCQQKOSA-N Marvin 26.1 7 2026-09-18 +CPD0-1050 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1050 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1050 InChIKey HEGSGKPQLMEBJL-DGTMBMJNSA-N Marvin 26.1 7 2026-09-18 +CPD0-1051 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1051 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1051 InChIKey HEGSGKPQLMEBJL-HTOAHKCRSA-N Marvin 26.1 7 2026-09-18 +CPD0-1052 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C16H30NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1052 InChI InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/p-1/t12-,13-,14-,15-,16+/m1/s1 C16H30NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1052 InChIKey JXLKQDFJNOXCNT-QCODTGAPSA-M Marvin 26.1 7 2026-09-18 +CPD0-1053 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1F C15H20FN2O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1053 InChI InChI=1S/C15H23FN2O16P2/c16-8-10(23)14(32-12(8)5(20)3-19)33-36(28,29)34-35(26,27)30-4-6-9(22)11(24)13(31-6)18-2-1-7(21)17-15(18)25/h1-2,5-6,8-14,19-20,22-24H,3-4H2,(H,26,27)(H,28,29)(H,17,21,25)/p-3/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H20FN2O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1053 InChIKey ZZBVKPVPFCBGHX-NQQHDEILSA-K Marvin 26.1 7 2026-09-18 +CPD0-1054 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1054 InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/p-3/t4-,6-,7-,10-/m1/s1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1054 InChIKey PVKSNHVPLWYQGJ-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +CPD0-1055 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1055 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H7-,11,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1055 InChIKey WONWDFVMLOQMGR-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 +CPD0-1057 SMILE [NH3+][C@H]1CS[C@@H](CCCCC([O-])=O)[C@H]1[NH3+] C9H19N2O2S 1 Marvin 26.1 7 2026-09-18 +CPD0-1057 InChI InChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/p+1/t6-,7-,9-/m0/s1 C9H19N2O2S 1 Marvin 26.1 7 2026-09-18 +CPD0-1057 InChIKey JKNCSZDPWAVQAI-ZKWXMUAHSA-O Marvin 26.1 7 2026-09-18 +CPD0-1059 SMILE C[NH2+][C@@H](C(C)C)C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1059 InChI InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1059 InChIKey AKCRVYNORCOYQT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +CPD0-1061 SMILE Cc1cc(C)c(C(=O)C=O)c(C)c1 C11H12O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1061 InChI InChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)5-7)10(13)6-12/h4-6H,1-3H3 C11H12O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1061 InChIKey LZNXUVPRAIQAKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1063 SMILE OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-18 +CPD0-1063 InChI InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 +CPD0-1063 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-18 +CPD0-1065 SMILE [NH3+]CCCCC[NH2+]CCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 +CPD0-1065 InChI InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 +CPD0-1065 InChIKey QZBYOYPROVGOGE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +CPD0-1068 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1068 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1068 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1074 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1074 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1074 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1075 SMILE CCP(O)([O-])=O C2H6O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1075 InChI InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)/p-1 C2H6O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1075 InChIKey GATNOFPXSDHULC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1076 SMILE CCCP(O)([O-])=O C3H8O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1076 InChI InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-1 C3H8O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1076 InChIKey NSETWVJZUWGCKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1077 SMILE [NH3+]CCCP(O)([O-])=O C3H10NO3P 0 Marvin 26.1 7 2026-09-18 +CPD0-1077 InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7) C3H10NO3P 0 Marvin 26.1 7 2026-09-18 +CPD0-1077 InChIKey GSZQTIFGANBTNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1078 SMILE OP([O-])(=O)c1ccccc1 C6H6O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1078 InChI InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-1 C6H6O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-1078 InChIKey QLZHNIAADXEJJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1080 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N7O20 -8 Marvin 26.1 7 2026-09-18 +CPD0-1080 InChI InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-8/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 C37H51N7O20 -8 Marvin 26.1 7 2026-09-18 +CPD0-1080 InChIKey UPFMKPIBAIPLHT-XECZBHTRSA-F Marvin 26.1 7 2026-09-18 +CPD0-1081 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C19H27N2O12 -3 Marvin 26.1 7 2026-09-18 +CPD0-1081 InChI InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1 C19H27N2O12 -3 Marvin 26.1 7 2026-09-18 +CPD0-1081 InChIKey MWWQKONGFKUAEK-STFZFCBQSA-K Marvin 26.1 7 2026-09-18 +CPD0-1082 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +CPD0-1082 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4/t8-,9+,10+,11-,12+/m0/s1 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +CPD0-1082 InChIKey VFGFFQOPKZHQLZ-MTVMDMGHSA-J Marvin 26.1 7 2026-09-18 +CPD0-1083 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1083 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1083 InChIKey RGHNJXZEOKUKBD-RSJOWCBRSA-M Marvin 26.1 7 2026-09-18 +CPD0-1084 SMILE CC([NH3+])C([O-])=NC(CCC([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +CPD0-1084 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +CPD0-1084 InChIKey VFGFFQOPKZHQLZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD0-1085 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 +CPD0-1085 InChI InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-5/t9-,10+,11+,12+,13-,14+/m0/s1 C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 +CPD0-1085 InChIKey RALYHMDCAUUMJL-BPKMXRTBSA-I Marvin 26.1 7 2026-09-18 +CPD0-1086 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CCC([O-])=N)[C@@H](O)[C@H]1O C16H24N7O8P 0 Marvin 26.1 7 2026-09-18 +CPD0-1086 InChI InChI=1S/C16H24N7O8P/c17-7(1-2-10(18)25)8(24)4-32(28,29)30-3-9-12(26)13(27)16(31-9)23-6-22-11-14(19)20-5-21-15(11)23/h5-7,9,12-13,16,26-27H,1-4,17H2,(H2,18,25)(H,28,29)(H2,19,20,21)/t7-,9+,12+,13+,16+/m0/s1 C16H24N7O8P 0 Marvin 26.1 7 2026-09-18 +CPD0-1086 InChIKey CJELOTFKVVIGSB-SWHQBSNRSA-N Marvin 26.1 7 2026-09-18 +CPD0-1088 SMILE C[C@H](CCC([O-])=NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C32H57N2O7S -1 Marvin 26.1 7 2026-09-18 +CPD0-1088 InChI InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p-1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 C32H57N2O7S -1 Marvin 26.1 7 2026-09-18 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C205H342N2O122P4 -14 Marvin 26.1 7 2026-09-18 +CPD0-1101 InChIKey NEIQYSKPBDQVES-AAOPLQNHSA-A Marvin 26.1 7 2026-09-18 +CPD0-1102 SMILE ON=C([O-])COP([O-])([O-])=O C2H3NO6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1102 InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/p-3 C2H3NO6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1102 InChIKey BAXHHWZKQZIJID-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1103 SMILE [O-]C(=O)C1[NH2+]CC=C1 C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1103 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1103 InChIKey OMGHIGVFLOPEHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1104 SMILE [O-]C(=O)C1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1104 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1104 InChIKey IADUEWIQBXOCDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1105 SMILE [O-]C(=O)C[n+]1ccccc1 C7H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1105 InChI 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Marvin 26.1 7 2026-09-18 +CPD0-1112 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1112 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1112 InChIKey SHZGCJCMOBCMKK-YJRYQGEOSA-N Marvin 26.1 7 2026-09-18 +CPD0-1113 SMILE C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6O4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1113 InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1 C3H6O4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1113 InChIKey YMDXZJFXQJVXBF-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +CPD0-1114 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO C6H14O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1114 InChI InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1 C6H14O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1114 InChIKey SKCKOFZKJLZSFA-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +CPD0-1115 SMILE OC[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1115 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InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-1162 InChIKey JVEFYXPCQBMMAA-ZMLWRGBOSA-I Marvin 26.1 7 2026-09-18 +CPD0-1163 SMILE CCCCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-1163 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-1163 InChIKey KJJPUIFALMAQPF-SUAKZGBESA-I Marvin 26.1 7 2026-09-18 +CPD0-1171 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCCCC[C@@H](NC(=O)[C@@H]([*])[NH2+][*])C([O-])=O)C([O-])=O C42H66N9O22 -1 Marvin 26.1 7 2026-09-18 +CPD0-1174 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O23P -3 Marvin 26.1 7 2026-09-18 +CPD0-1175 SMILE CC(=O)N[C@H]1[C@H]([*])O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO5 0 Marvin 26.1 7 2026-09-18 +CPD0-1176 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C36H57N7O18 -1 Marvin 26.1 7 2026-09-18 +CPD0-1181 SMILE C[C@@H](NC(=O)[C@H](CCCC(NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O C36H56N10O17 -2 Marvin 26.1 7 2026-09-18 +CPD0-1182 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O C18H29N5O9 -1 Marvin 26.1 7 2026-09-18 +CPD0-1183 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O C18H29N5O9 -1 Marvin 26.1 7 2026-09-18 +CPD0-1184 SMILE C[C@H]([NH2+][*])C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O C15H24N4O8 -1 Marvin 26.1 7 2026-09-18 +CPD0-1185 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C71H107N13O40 -4 Marvin 26.1 7 2026-09-18 +CPD0-1186 SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +CPD0-1186 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +CPD0-1186 InChIKey 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InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-1189 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-18 +CPD0-1192 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C32H52N4O21 0 Marvin 26.1 7 2026-09-18 +CPD0-1193 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C30H51N4O20 1 Marvin 26.1 7 2026-09-18 +CPD0-1194 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1194 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7+,10+/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1194 InChIKey ZKHQWZAMYRWXGA-KMPDEGCQSA-K Marvin 26.1 7 2026-09-18 +CPD0-1197 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1197 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1197 InChIKey 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InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2 C8H10NO5P -2 Marvin 26.1 7 2026-09-18 +CPD0-1221 InChIKey RBCOYOYDYNXAFA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1222 SMILE CC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C22H28N6O14P2 0 Marvin 26.1 7 2026-09-18 +CPD0-1222 InChI InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H28N6O14P2 0 Marvin 26.1 7 2026-09-18 +CPD0-1222 InChIKey KPVQNXLUPNWQHM-RBEMOOQDSA-N Marvin 26.1 7 2026-09-18 +CPD0-1223 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(=O)C=O)[C@@H](O)[C@H]1O C22H26N6O15P2 0 Marvin 26.1 7 2026-09-18 +CPD0-1223 InChI InChI=1S/C22H26N6O15P2/c23-19-14-20(25-8-24-19)28(9-26-14)22-18(34)16(32)13(42-22)7-40-45(37,38)43-44(35,36)39-6-12-15(31)17(33)21(41-12)27-3-1-2-10(4-27)11(30)5-29/h1-5,8-9,12-13,15-18,21-22,31-34H,6-7H2,(H3-,23,24,25,35,36,37,38)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H26N6O15P2 0 Marvin 26.1 7 2026-09-18 +CPD0-1223 InChIKey JZLSMILGWQIPMM-RBEMOOQDSA-N Marvin 26.1 7 2026-09-18 +CPD0-1224 SMILE [NH3+][C@@H](CC(=O)CCl)C([O-])=O C5H8ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD0-1224 InChI InChI=1S/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/t4-/m0/s1 C5H8ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD0-1224 InChIKey RAAUBRQLKXXMQK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +CPD0-1227 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1227 InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1227 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1228 SMILE CC1=CCC(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O C14H15BN2O3S 0 Marvin 26.1 7 2026-09-18 +CPD0-1228 InChI InChI=1S/C14H15BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-8,10,13,18H,9H2,1H3 C14H15BN2O3S 0 Marvin 26.1 7 2026-09-18 +CPD0-1228 InChIKey GHCXTOLLVHJKBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1229 SMILE [F-].[F-].[F-].[Al+3] AlF3 0 Marvin 26.1 7 2026-09-18 +CPD0-1229 InChI InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 AlF3 0 Marvin 26.1 7 2026-09-18 +CPD0-1229 InChIKey KLZUFWVZNOTSEM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1230 SMILE [F-]~[Be+2]~[F-] BeF2 0 Marvin 26.1 7 2026-09-18 +CPD0-1231 SMILE [O-]C(=O)CCC(S)C([O-])=O C5H6O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-1231 InChI InChI=1S/C5H8O4S/c6-4(7)2-1-3(10)5(8)9/h3,10H,1-2H2,(H,6,7)(H,8,9)/p-2 C5H6O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-1231 InChIKey HWPIVZNZHAFMNA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1232 SMILE CN(C)C(C)=O C4H9NO 0 Marvin 26.1 7 2026-09-18 +CPD0-1232 InChI InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 C4H9NO 0 Marvin 26.1 7 2026-09-18 +CPD0-1232 InChIKey FXHOOIRPVKKKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1233 SMILE COc1nc(C\C=C(/C)C\C=C\C(\C)=C\[C@@H](C)[C@@H](O)C(\C)=C\C)c(C)c(O)c1OC C25H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-1233 InChI InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1 C25H37NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-1233 InChIKey BBLGCDSLCDDALX-LKGBESRRSA-N Marvin 26.1 7 2026-09-18 +CPD0-1234 SMILE CC[C@H](C)[C@H]([NH3+])c1nn[n-]n1 C6H13N5 0 Marvin 26.1 7 2026-09-18 +CPD0-1234 InChI InChI=1S/C6H12N5/c1-3-4(2)5(7)6-8-10-11-9-6/h4-5H,3,7H2,1-2H3/q-1/p+1/t4-,5-/m0/s1 C6H13N5 0 Marvin 26.1 7 2026-09-18 +CPD0-1234 InChIKey WJHSGYXZILXRLX-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 +CPD0-1235 SMILE OC[C@H]1OC(O)[C@H](N=C([O-])CI)[C@@H](O)[C@@H]1O C8H13INO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1235 InChI InChI=1S/C8H14INO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/p-1/t3-,5-,6-,7-,8?/m1/s1 C8H13INO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1235 InChIKey FAQNRQQRXPAZHI-ZQLGFOCFSA-M Marvin 26.1 7 2026-09-18 +CPD0-1236 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=O C8H11N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1236 InChI InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/p-1/b3-2+/t5-/m0/s1 C8H11N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1236 InChIKey IXTGTEFAVXEHRV-HRJJCQLASA-M Marvin 26.1 7 2026-09-18 +CPD0-1237 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=O)C([O-])=O C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1237 InChI InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1237 InChIKey FYPSRFSOOLJBNE-QPHDTYRISA-L Marvin 26.1 7 2026-09-18 +CPD0-1239 SMILE [NH3+]CC(C[NH3+])CF C4H13FN2 2 Marvin 26.1 7 2026-09-18 +CPD0-1239 InChI InChI=1S/C4H11FN2/c5-1-4(2-6)3-7/h4H,1-3,6-7H2/p+2 C4H13FN2 2 Marvin 26.1 7 2026-09-18 +CPD0-1239 InChIKey MLGYPSMVMFEFLH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1240 SMILE [NH3+]CCCC([NH3+])(CF)C([O-])=O C6H14FN2O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1240 InChI InChI=1S/C6H13FN2O2/c7-4-6(9,5(10)11)2-1-3-8/h1-4,8-9H2,(H,10,11)/p+1 C6H14FN2O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1240 InChIKey PYSFCFGTQFSVRE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1242 SMILE C\C(C=C)=C/[C@@]1(C)SC([O-])=C(C)C1=O C11H13O2S -1 Marvin 26.1 7 2026-09-18 +CPD0-1242 InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/p-1/b7-6+/t11-/m1/s1 C11H13O2S -1 Marvin 26.1 7 2026-09-18 +CPD0-1242 InChIKey HGCGJTZCWZFGBT-XUIVZRPNSA-M Marvin 26.1 7 2026-09-18 +CPD0-1244 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C([O-])=N C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1244 InChI InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/p-1/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1 C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1244 InChIKey XKTFQMCPGMTBMD-YCSHSZEBSA-M Marvin 26.1 7 2026-09-18 +CPD0-1245 SMILE CP([O-])(=O)C(O)CC([NH3+])C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +CPD0-1245 InChI InChI=1S/C5H12NO5P/c1-12(10,11)4(7)2-3(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)(H,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 +CPD0-1245 InChIKey ZFYMZQBTTYLNFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1246 SMILE CP([O-])(=O)C1CCCC([NH3+])(C1)C([O-])=O C8H15NO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1246 InChI InChI=1S/C8H16NO4P/c1-14(12,13)6-3-2-4-8(9,5-6)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15NO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1246 InChIKey ZAIBDODFHKWMIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1248 SMILE CC([NH3+])(CCP(C)([O-])=O)C([O-])=O C6H13NO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1248 InChI InChI=1S/C6H14NO4P/c1-6(7,5(8)9)3-4-12(2,10)11/h3-4,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 C6H13NO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1248 InChIKey BGDOUYCSLAVFRE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1249 SMILE CC(CC([NH3+])C([O-])=O)P(C)([O-])=O C6H13NO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1249 InChI InChI=1S/C6H14NO4P/c1-4(12(2,10)11)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 C6H13NO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1249 InChIKey LLSWVOXJHFIPIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1250 SMILE [O-][N+](=O)c1ccc(Cl)c2nonc12 C6H2ClN3O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1250 InChI InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H C6H2ClN3O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1250 InChIKey IGHBXJSNZCFXNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1251 SMILE [O-]C(=O)c1ccc(NCCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C15H15N6O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1251 InChI InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)/p-1 C15H15N6O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1251 InChIKey KCMJLKPNBXLNNJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1252 SMILE [O-]C(=O)c1ccc(SCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H12N5O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1252 InChI InChI=1S/C14H13N5O3S/c15-14-18-11-10(12(20)19-14)17-8(5-16-11)6-23-9-3-1-7(2-4-9)13(21)22/h1-4H,5-6H2,(H,21,22)(H4,15,16,18,19,20)/p-1 C14H12N5O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1252 InChIKey DVFLJCBBQOODBA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1253 SMILE [O-]C(=O)c1ccc(C[NH+]=C2CNC3=C(N2)C([O-])=NC(=[NH2+])N3)cc1 C14H14N6O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1253 InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)16-5-7-1-3-8(4-2-7)13(22)23/h1-4H,5-6H2,(H,16,18)(H,22,23)(H4,15,17,19,20,21) C14H14N6O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1253 InChIKey HYJDIDXPICCBQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1255 SMILE CN(CC1C[NH2+]C2=C(N1)C(O)=NC(=[NH2+])[N-]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1255 InChI InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H7,21,22,24,25,26,28,29,30,31,32,33)/p-1/t11?,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1255 InChIKey CORXPNDTXDOITL-YUZLPWPTSA-M Marvin 26.1 7 2026-09-18 +CPD0-1256 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]([CoH4-3]O)\C1=C(C)/C1=N/C(=C\C3=NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)OC1[C@H](CO)O[C@@H](C1O)n1c[nH]c2cc(C)c(C)cc12 C62H94CoN13O15P -3 Marvin 26.1 7 2026-09-18 +CPD0-1258 SMILE [NH3+]CC(O)C[NH3+] C3H12N2O 2 Marvin 26.1 7 2026-09-18 +CPD0-1258 InChI InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2/p+2 C3H12N2O 2 Marvin 26.1 7 2026-09-18 +CPD0-1258 InChIKey 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26.1 7 2026-09-18 +CPD0-1271 SMILE [O-]C(=O)C1=CC(=O)C=C([N-]1)C([O-])=O C7H2NO5 -3 Marvin 26.1 7 2026-09-18 +CPD0-1271 InChI InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H3,8,9,10,11,12,13)/p-3 C7H2NO5 -3 Marvin 26.1 7 2026-09-18 +CPD0-1271 InChIKey TZNYIXANSXYEBC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1272 SMILE [O-]C(=O)C1=CC(=O)C=C(O1)C([O-])=O C7H2O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1272 InChI InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C7H2O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1272 InChIKey PBAYDYUZOSNJGU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1274 SMILE Oc1cc(O)cc(c1)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1274 InChI InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1274 InChIKey UYEMGAFJOZZIFP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1276 SMILE [NH3+][C@@]1(CCC[C@H](C1)C([O-])=O)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1276 InChI InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t5-,8-/m1/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1276 InChIKey FOJYRYZUTAPBAJ-SVGQVSJJSA-M Marvin 26.1 7 2026-09-18 +CPD0-1277 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD0-1277 InChI InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p-6/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 +CPD0-1277 InChIKey WQVJHHACXVLGBL-GOVYWFKWSA-H Marvin 26.1 7 2026-09-18 +CPD0-1280 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)C(OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD0-1280 InChI 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Marvin 26.1 7 2026-09-18 +CPD0-1288 InChI InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)/p-1 C9H6NO4S -1 Marvin 26.1 7 2026-09-18 +CPD0-1288 InChIKey LGDFHDKSYGVKDC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1293 SMILE CC(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1293 InChI InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9-/m1/s1 C9H18O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1293 InChIKey UOEFDXYUEPHESS-QMGXLNLGSA-N Marvin 26.1 7 2026-09-18 +CPD0-1294 SMILE CC1(CCSC2C=CC3OC3C2O)N=N1 C10H14N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1294 InChI InChI=1S/C10H14N2O2S/c1-10(11-12-10)4-5-15-7-3-2-6-9(14-6)8(7)13/h2-3,6-9,13H,4-5H2,1H3 C10H14N2O2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1294 InChIKey YQXRPUYJCCCKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1296 SMILE CCN=C=NCCC[NH+](C)C C8H18N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1296 InChI 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InChI=1S/C12H17BrN2O13P2/c13-3-6(16)4-25-29(21,22)28-30(23,24)26-5-7-9(18)10(19)11(27-7)15-2-1-8(17)14-12(15)20/h1-2,7,9-11,18-19H,3-5H2,(H,21,22)(H,23,24)(H,14,17,20)/p-3/t7-,9-,10-,11-/m1/s1 C12H14BrN2O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1314 InChIKey KUNNVLZBOWEQIC-QCNRFFRDSA-K Marvin 26.1 7 2026-09-18 +CPD0-1315 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OCC(=O)CCl)N1C=CC([O-])=NC1=O C12H14ClN2O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1315 InChI InChI=1S/C12H17ClN2O13P2/c13-3-6(16)4-25-29(21,22)28-30(23,24)26-5-7-9(18)10(19)11(27-7)15-2-1-8(17)14-12(15)20/h1-2,7,9-11,18-19H,3-5H2,(H,21,22)(H,23,24)(H,14,17,20)/p-3/t7-,9-,10-,11-/m1/s1 C12H14ClN2O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1315 InChIKey RTOKQNPULGAVTE-QCNRFFRDSA-K Marvin 26.1 7 2026-09-18 +CPD0-1316 SMILE OCC(=O)[C@@H](O)[C@H](O)CF C5H9FO4 0 Marvin 26.1 7 2026-09-18 +CPD0-1316 InChI InChI=1S/C5H9FO4/c6-1-3(8)5(10)4(9)2-7/h3,5,7-8,10H,1-2H2/t3-,5+/m1/s1 C5H9FO4 0 Marvin 26.1 7 2026-09-18 +CPD0-1316 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InChI=1S/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H10IN2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1321 InChIKey NEMNIUYGXIQPPK-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +CPD0-1322 SMILE [NH3+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H13N3O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1322 InChI InChI=1S/C9H13N3O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3,10H2,(H,11,13,16)/t4-,6-,7-,8-/m1/s1 C9H13N3O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1322 InChIKey DJYTWLADTBMTBF-XVFCMESISA-N Marvin 26.1 7 2026-09-18 +CPD0-1323 SMILE [O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 C16H12NO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1323 InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C16H12NO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1323 InChIKey FWEOQOXTVHGIFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1324 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)Oc1ccccc1)N1C=CC([O-])=NC1=O C15H15N2O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1324 InChI InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/p-3/t10-,12-,13-,14-/m1/s1 C15H15N2O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1324 InChIKey ZHUWBKDWWGKIEN-FMKGYKFTSA-K Marvin 26.1 7 2026-09-18 +CPD0-1325 SMILE COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C10H13N2O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1325 InChI InChI=1S/C10H16N2O12P2/c1-21-25(17,18)24-26(19,20)22-4-5-7(14)8(15)9(23-5)12-3-2-6(13)11-10(12)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H,19,20)(H,11,13,16)/p-3/t5-,7-,8-,9-/m1/s1 C10H13N2O12P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1325 InChIKey QEXWQSCECHIMQL-ZOQUXTDFSA-K Marvin 26.1 7 2026-09-18 +CPD0-1326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)Oc1ccc(NC(=O)CBr)cc1)N1C=CC([O-])=NC1=O C17H17BrN3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1326 InChI InChI=1S/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)34-35(27,28)31-8-11-14(24)15(25)16(32-11)21-6-5-12(22)20-17(21)26/h1-6,11,14-16,24-25H,7-8H2,(H,19,23)(H,27,28)(H,29,30)(H,20,22,26)/p-3/t11-,14-,15-,16-/m1/s1 C17H17BrN3O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1326 InChIKey RQKFRKXXIQLRRR-RAEVTNRLSA-K Marvin 26.1 7 2026-09-18 +CPD0-1327 SMILE Oc1ncc(F)c(O)n1 C4H3FN2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1327 InChI InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) C4H3FN2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1327 InChIKey GHASVSINZRGABV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1328 SMILE CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O)[C@H]1N=C(C)[O-] C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 +CPD0-1328 InChI InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-5/t8-,9+,11+,12+,14+,15+,16+,20-/m0/s1 C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 +CPD0-1328 InChIKey BIKQFKLJXJNHSA-WBSVRSHBSA-I Marvin 26.1 7 2026-09-18 +CPD0-1329 SMILE CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O)[C@H]1N=C(C)[O-] C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 +CPD0-1329 InChI InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-5/t8-,9-,11+,12+,14+,15+,16+,20+/m0/s1 C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 +CPD0-1329 InChIKey BIKQFKLJXJNHSA-YOHKQWGNSA-I Marvin 26.1 7 2026-09-18 +CPD0-1330 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C19H25N3O15P -7 Marvin 26.1 7 2026-09-18 +CPD0-1330 InChI InChI=1S/C19H32N3O15P/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)35-15-13(21-9(3)24)19(37-38(32,33)34)36-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)(H2,32,33,34)/p-7/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1 C19H25N3O15P -7 Marvin 26.1 7 2026-09-18 +CPD0-1330 InChIKey SDYMUBKMNQXUQU-ZUYCGGNHSA-G Marvin 26.1 7 2026-09-18 +CPD0-1331 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H38N5O23P2 -7 Marvin 26.1 7 2026-09-18 +CPD0-1331 InChI InChI=1S/C28H45N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h10-11,13-15,18-22,25,27,34,39-41H,4-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-7/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H38N5O23P2 -7 Marvin 26.1 7 2026-09-18 +CPD0-1331 InChIKey IJISLPJICCLYTM-HPUCEMLMSA-G Marvin 26.1 7 2026-09-18 +CPD0-1333 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H57N9O28P2 -10 Marvin 26.1 7 2026-09-18 +CPD0-1333 InChI InChI=1S/C41H67N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h15-18,20-24,27-31,36,40,51,55-57H,6-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-10/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H57N9O28P2 -10 Marvin 26.1 7 2026-09-18 +CPD0-1333 InChIKey CICTVXAJVKVKJA-MCZXNMLPSA-D Marvin 26.1 7 2026-09-18 +CPD0-1335 SMILE [NH3+][C@@H](CF)C([O-])=O C3H6FNO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1335 InChI InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6FNO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1335 InChIKey UYTSRQMXRROFPU-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CPD0-1336 SMILE N[C@@H](C#N)C([O-])=O C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1336 InChI InChI=1S/C3H4N2O2/c4-1-2(5)3(6)7/h2H,5H2,(H,6,7)/p-1/t2-/m0/s1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1336 InChIKey RQMFZXWHCJWDQQ-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD0-1337 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H29N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1337 InChI InChI=1S/C20H33N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h7,9-10,12-17,19,24,27-29H,3-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-4/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H29N3O19P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1337 InChIKey XWNXAZKOWITICB-MQTLHLSBSA-J Marvin 26.1 7 2026-09-18 +CPD0-1338 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD0-1338 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19+/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD0-1338 InChIKey NQBRVZNDBBMBLJ-DAUPKUNTSA-I Marvin 26.1 7 2026-09-18 +CPD0-1342 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(S)C([O-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-1342 InChI InChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h2,4-5,7,12-13,17H,1,3H2,(H,10,14,15)/p-1/t4-,5+,7+/m0/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-1342 InChIKey NYTIUBZWEKOZRY-HBPOCXIASA-M Marvin 26.1 7 2026-09-18 +CPD0-1343 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(Br)C(=N)N=C1[O-] C9H10BrN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1343 InChI InChI=1S/C9H15BrN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10BrN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1343 InChIKey UYPHYZSNRPGPAN-RRKCRQDMSA-I Marvin 26.1 7 2026-09-18 +CPD0-1344 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(I)C(=N)N=C1[O-] C9H10IN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1344 InChI InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10IN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1344 InChIKey OOMLBPVHGFQCCL-RRKCRQDMSA-I Marvin 26.1 7 2026-09-18 +CPD0-1345 SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1345 InChI InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/p-4/t6-,7+,8+/m0/s1 C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1345 InChIKey RQKDPSTWKKMBPM-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +CPD0-1346 SMILE OCC1=CN([C@@H]2C[C@H](O)[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1346 InChI InChI=1S/C10H17N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-5/t6-,7-,8-/m0/s1 C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1346 InChIKey RLHFVRMIEVOHOR-FXQIFTODSA-I Marvin 26.1 7 2026-09-18 +CPD0-1348 SMILE C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/CC(OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C([O-])=O)C#N C28H42NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1348 InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/p-1/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1 C28H42NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1348 InChIKey OJCKRNPLOZHAOU-PJMPHYLXSA-M Marvin 26.1 7 2026-09-18 +CPD0-1349 SMILE O=C1CCCCC1=O C6H8O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1349 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 C6H8O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1349 InChIKey OILAIQUEIWYQPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1351 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N C4H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1351 InChI InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1 C4H10N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1351 InChIKey PZUOEYPTQJILHP-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +CPD0-1352 SMILE CC1=C(CCOP([O-])(=O)OP([O-])([O-])=O)SC(=S)N1CC1=CN=C(C)[N-]C1=[NH2+] C12H15N4O7P2S2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1352 InChI InChI=1S/C12H17N4O7P2S2/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)27-12(26)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/q-1/p-2 C12H15N4O7P2S2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1352 InChIKey HUXCHYHJSNHENY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1353 SMILE [O-]C(=O)C(=O)CF C3H2FO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1353 InChI InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 C3H2FO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1353 InChIKey CXABZTLXNODUTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1354 SMILE CC1C(CCOP([O-])(=O)OP([O-])([O-])=O)SCN1CC1=CN=C(C)[N-]C1=[NH2+] C12H19N4O7P2S -3 Marvin 26.1 7 2026-09-18 +CPD0-1354 InChI InChI=1S/C12H21N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/q-1/p-2 C12H19N4O7P2S -3 Marvin 26.1 7 2026-09-18 +CPD0-1354 InChIKey QBNDOQKNLPSBQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1355 SMILE [Cl-].[Cl-].[Cd++] CdCl2 0 Marvin 26.1 7 2026-09-18 +CPD0-1355 InChI InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 CdCl2 0 Marvin 26.1 7 2026-09-18 +CPD0-1355 InChIKey YKYOUMDCQGMQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSP([O-])(=O)OP(O)([O-])=O C15H26O6P2S -2 Marvin 26.1 7 2026-09-18 +CPD0-1356 InChI InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-2/b14-9+,15-11+ C15H26O6P2S -2 Marvin 26.1 7 2026-09-18 +CPD0-1356 InChIKey MYMLCRQRXFRQGP-YFVJMOTDSA-L Marvin 26.1 7 2026-09-18 +CPD0-1357 SMILE CC[C@H](C)C(I)C([O-])=NS(=O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H23IN6O10PS -1 Marvin 26.1 7 2026-09-18 +CPD0-1357 InChI InChI=1S/C16H24IN6O10PS/c1-3-7(2)9(17)15(26)22-35(29,30)33-34(27,28)31-4-8-11(24)12(25)16(32-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4H2,1-2H3,(H,22,26)(H,27,28)(H2,18,19,20)/p-1/t7-,8+,9?,11+,12+,16+/m0/s1 C16H23IN6O10PS -1 Marvin 26.1 7 2026-09-18 +CPD0-1357 InChIKey AZQGEOLIUFVSCV-AESUEXMWSA-M Marvin 26.1 7 2026-09-18 +CPD0-1358 SMILE CCCCC[C@H](CC([O-])=NO)C([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1358 InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/p-2/t14-,15+,17+/m1/s1 C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1358 InChIKey XJLATMLVMSFZBN-VYDXJSESSA-L Marvin 26.1 7 2026-09-18 +CPD0-1359 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])OCc1ccccc1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD0-1359 InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p-2/t17-,18-/m0/s1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 +CPD0-1359 InChIKey PGGUOGKHUUUWAF-ROUUACIJSA-L Marvin 26.1 7 2026-09-18 +CPD0-1360 SMILE Oc1ccc(Oc2c(I)cc(CC([O-])=O)cc2I)cc1 C14H9I2O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1360 InChI InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)/p-1 C14H9I2O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1360 InChIKey KKJBNMLZBHFYAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1363 SMILE [O-]C(CI)=NCCNc1cccc2c(cccc12)S([O-])(=O)=O C14H13IN2O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-1363 InChI InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)/p-2 C14H13IN2O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-1363 InChIKey ZMERMCRYYFRELX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1364 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(C=O)=C2)[C@@H](O)[C@H]1O C21H26N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-1364 InChI InChI=1S/C21H28N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1,3-5,8-9,11-12,14-17,20-21,29-32H,2,6-7H2,(H,33,34)(H,35,36)(H2,22,23,24)/p-2/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 C21H26N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-1364 InChIKey NRKZYQNTPCVMPW-PLEFRAQWSA-L Marvin 26.1 7 2026-09-18 +CPD0-1366 SMILE CC1=C(SCCO1)C([O-])=[NH+]c1ccccc1 C12H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1366 InChI InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1366 InChIKey GYSSRZJIHXQEHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1367 SMILE CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O C16H16O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1367 InChI InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 C16H16O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1367 InChIKey ABSPRNADVQNDOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1370 SMILE O[C@@H]1C[C@H](O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-1370 InChI InChI=1S/C7H13O9P/c8-3-1-4(7(10)11)16-5(6(3)9)2-15-17(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,4+,5-,6+/m1/s1 C7H10O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-1370 InChIKey ICIUJGMQSZZMJS-MOJAZDJTSA-K Marvin 26.1 7 2026-09-18 +CPD0-1372 SMILE OC(O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CP(O)([O-])=O)O1 C7H14O8P -1 Marvin 26.1 7 2026-09-18 +CPD0-1372 InChI InChI=1S/C7H15O8P/c8-3-1-4(7(10)11)15-5(6(3)9)2-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+/m1/s1 C7H14O8P -1 Marvin 26.1 7 2026-09-18 +CPD0-1372 InChIKey RFDYJBWISAWOLP-MOJAZDJTSA-M Marvin 26.1 7 2026-09-18 +CPD0-1373 SMILE O[C@@H]1C[C@@H](O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-1373 InChI InChI=1S/C7H13O9P/c8-3-1-4(7(10)11)16-5(6(3)9)2-15-17(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,4-,5-,6+/m1/s1 C7H10O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-1373 InChIKey ICIUJGMQSZZMJS-KAZBKCHUSA-K Marvin 26.1 7 2026-09-18 +CPD0-1374 SMILE CO[C@@]1(C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1)C([O-])=O C8H12O10P -3 Marvin 26.1 7 2026-09-18 +CPD0-1374 InChI InChI=1S/C8H15O10P/c1-16-8(7(11)12)2-4(9)6(10)5(18-8)3-17-19(13,14)15/h4-6,9-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15)/p-3/t4-,5-,6+,8-/m1/s1 C8H12O10P -3 Marvin 26.1 7 2026-09-18 +CPD0-1374 InChIKey CCWGGDIDQPGNLT-MNCSTQPFSA-K Marvin 26.1 7 2026-09-18 +CPD0-1375 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSC(CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O C18H34N7O3S 3 Marvin 26.1 7 2026-09-18 +CPD0-1375 InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/p+3/t11?,12-,14-,15-,18-/m1/s1 C18H34N7O3S 3 Marvin 26.1 7 2026-09-18 +CPD0-1375 InChIKey YETXSQDQSWLLJR-JJPFLPBXSA-Q Marvin 26.1 7 2026-09-18 +CPD0-1376 SMILE C1CCC(CC1)[NH2+]C1CCCCC1 C12H24N 1 Marvin 26.1 7 2026-09-18 +CPD0-1376 InChI InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1 C12H24N 1 Marvin 26.1 7 2026-09-18 +CPD0-1376 InChIKey XBPCUCUWBYBCDP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1377 SMILE [NH3+]C(CO)C([O-])=N C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1377 InChI InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1377 InChIKey MGOGKPMIZGEGOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1378 SMILE [NH3+]C(CO)C([O-])=NO C3H8N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1378 InChI InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7) C3H8N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1378 InChIKey LELJBJGDDGUFRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1379 SMILE COC(=O)C([NH3+])CO C4H10NO3 1 Marvin 26.1 7 2026-09-18 +CPD0-1379 InChI InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/p+1 C4H10NO3 1 Marvin 26.1 7 2026-09-18 +CPD0-1379 InChIKey ANSUDRATXSJBLY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1380 SMILE [O-]C(=O)C[NH2+]Cc1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1380 InChI InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) C9H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1380 InChIKey KGSVNOLLROCJQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1385 SMILE [O-][Cl+3]([O-])([O-])[O-] ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1385 InChI InChI=1S/ClO4/c2-1(3,4)5/q-1 ClO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1385 InChIKey XBGLOGRBHFDNJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1386 SMILE [NH3+][C@@H](CC([O-])=NS)C([O-])=O C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1386 InChI InChI=1S/C4H8N2O3S/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1386 InChIKey XIQSDJATPSOWKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +CPD0-1388 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1F)N1C=CC(=N)N=C1[O-] C9H10FN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1388 InChI InChI=1S/C9H15FN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10FN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1388 InChIKey YKEIUAOIVAXJRI-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +CPD0-1390 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1Cl)N1C=CC(=N)N=C1[O-] C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1390 InChI InChI=1S/C9H15ClN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1390 InChIKey ZKKUGXSIMCFICF-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +CPD0-1391 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1N=[N+]=[N-])N1C=CC(=N)N=C1[O-] C9H10N6O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1391 InChI InChI=1S/C9H15N6O13P3/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,16H,3H2,(H,21,22)(H,23,24)(H2,10,12,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N6O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1391 InChIKey HWSNFUNJICGTGY-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +CPD0-1392 SMILE [NH3]~[Pt+2](~[NH3])([Cl])[Cl] Cl2N2Pt 2 Marvin 26.1 7 2026-09-18 +CPD0-1393 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H](C1ON=[N+]=[N-])N1C=CC([O-])=NC1=O C9H9N5O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1393 InChI InChI=1S/C9H13N5O12P2/c10-12-13-25-7-6(16)4(3-23-28(21,22)26-27(18,19)20)24-8(7)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,16H,3H2,(H,21,22)(H,11,15,17)(H2,18,19,20)/p-4/t4-,6-,7?,8-/m1/s1 C9H9N5O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1393 InChIKey XGNQBLVRLRDTNR-WDGWZIQESA-J Marvin 26.1 7 2026-09-18 +CPD0-1394 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H](C1Cl)N1C=CC([O-])=NC1=O C9H9ClN2O11P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1394 InChI InChI=1S/C9H13ClN2O11P2/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,19,20)(H,11,13,15)(H2,16,17,18)/p-4/t4-,6?,7-,8-/m1/s1 C9H9ClN2O11P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1394 InChIKey WGHTVAKXVHPEEP-RNMRRNDGSA-J Marvin 26.1 7 2026-09-18 +CPD0-1395 SMILE [O-]ON=O NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1395 InChI InChI=1S/HNO3/c2-1-4-3/h3H/p-1 NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1395 InChIKey CMFNMSMUKZHDEY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1396 SMILE C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H19N5O3S 2 Marvin 26.1 7 2026-09-18 +CPD0-1396 InChI InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/p+1/t6-,8-,9-,12-/m1/s1 C12H19N5O3S 2 Marvin 26.1 7 2026-09-18 +CPD0-1396 InChIKey DVNIRPKXKMIDQU-WOUKDFQISA-O Marvin 26.1 7 2026-09-18 +CPD0-1397 SMILE CCC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] C6H16N8 2 Marvin 26.1 7 2026-09-18 +CPD0-1397 InChI InChI=1S/C6H14N8/c1-2-4(12-14-6(9)10)3-11-13-5(7)8/h3H,2H2,1H3,(H4,7,8,13)(H4,9,10,14)/p+2 C6H16N8 2 Marvin 26.1 7 2026-09-18 +CPD0-1397 InChIKey DDNVYHHARMNUBE-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1398 SMILE CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] C5H14N8 2 Marvin 26.1 7 2026-09-18 +CPD0-1398 InChI InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2 C5H14N8 2 Marvin 26.1 7 2026-09-18 +CPD0-1398 InChIKey MXWHMTNPTTVWDM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1399 SMILE [BH3-]C#N CH3BN -1 Marvin 26.1 7 2026-09-18 +CPD0-1399 InChI InChI=1S/CH3BN/c2-1-3/h2H3/q-1 CH3BN -1 Marvin 26.1 7 2026-09-18 +CPD0-1399 InChIKey IUDSCMPRPHGDII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1400 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O C10H16N6O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1400 InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/p+2/t4-,6-,7-,10-/m1/s1 C10H16N6O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1400 InChIKey GVSGUDGNTHCZHI-KQYNXXCUSA-P Marvin 26.1 7 2026-09-18 +CPD0-1401 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CN=[N+](N)N)[C@@H](O)[C@H]1O C10H17N9O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1401 InChI InChI=1S/C10H16N9O3/c11-8-5-9(15-2-14-8)18(3-16-5)10-7(21)6(20)4(22-10)1-17-19(12)13/h2-4,6-7,10,20-21H,1H2,(H2,11,14,15)(H4,12,13,17)/q+1/p+1/t4-,6-,7-,10-/m1/s1 C10H17N9O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1401 InChIKey HFDJSLZFBJFTNG-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 +CPD0-1402 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O C13H23N7O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1402 InChI InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/p+2/t7-,9-,10-,13-/m1/s1 C13H23N7O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1402 InChIKey MSHFOWYMHIZSJV-QYVSTXNMSA-P Marvin 26.1 7 2026-09-18 +CPD0-1403 SMILE C[NH2+]CCC[NH2+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C14H25N7O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1403 InChI InChI=1S/C14H23N7O3/c1-16-3-2-4-17-5-8-10(22)11(23)14(24-8)21-7-20-9-12(15)18-6-19-13(9)21/h6-8,10-11,14,16-17,22-23H,2-5H2,1H3,(H2,15,18,19)/p+2/t8-,10-,11-,14-/m1/s1 C14H25N7O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1403 InChIKey FRPWQMPGADKOIA-IDTAVKCVSA-P Marvin 26.1 7 2026-09-18 +CPD0-1404 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CC([NH3+])CC[NH3+])[C@@H](O)[C@H]1O C13H23N7O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1404 InChI InChI=1S/C13H21N7O3/c14-2-1-6(15)3-7-9(21)10(22)13(23-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,14-15H2,(H2,16,17,18)/p+2/t6?,7-,9-,10-,13-/m1/s1 C13H23N7O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1404 InChIKey QVALTNMXXFDWHK-ZRURSIFKSA-P Marvin 26.1 7 2026-09-18 +CPD0-1405 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CC(CCO)C([O-])=N)[C@@H](O)[C@H]1O C14H20N6O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1405 InChI InChI=1S/C14H20N6O5/c15-11-8-13(18-4-17-11)20(5-19-8)14-10(23)9(22)7(25-14)3-6(1-2-21)12(16)24/h4-7,9-10,14,21-23H,1-3H2,(H2,16,24)(H2,15,17,18)/t6?,7-,9-,10-,14-/m1/s1 C14H20N6O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1405 InChIKey HWPDSCXCCGYODM-JBJVTEQASA-N Marvin 26.1 7 2026-09-18 +CPD0-1406 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CC([NH3+])CCC[NH3+])[C@@H](O)[C@H]1O C14H26N7O3 3 Marvin 26.1 7 2026-09-18 +CPD0-1406 InChI InChI=1S/C14H23N7O3/c15-3-1-2-7(16)4-8-10(22)11(23)14(24-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,1-4,15-16H2,(H2,17,18,19)/p+3/t7?,8-,10-,11-,14-/m1/s1 C14H26N7O3 3 Marvin 26.1 7 2026-09-18 +CPD0-1406 InChIKey IRPVYKULMDQOJU-HVMNINKTSA-Q Marvin 26.1 7 2026-09-18 +CPD0-1407 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(C(=O)c3ccncc3)C(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C27H29N8O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-1407 InChI InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 C27H29N8O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-1407 InChIKey FPZCWRGJBUDVSB-HZLQZMKMSA-J Marvin 26.1 7 2026-09-18 +CPD0-1408 SMILE Cc1cnc(C)c(O)c1C=O C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1408 InChI InChI=1S/C8H9NO2/c1-5-3-9-6(2)8(11)7(5)4-10/h3-4,11H,1-2H3 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1408 InChIKey SOYIPVHKLPDELX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1410 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OP(O)([O-])=O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +CPD0-1410 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(31-38(25,26)32-35(17,18)19)6(16)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 +CPD0-1410 InChIKey BFGUPYYILAUGHN-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 +CPD0-1413 SMILE Oc1ccc2C[C@@H]3C4CCCC[C@]4(CC[NH+]3CC=C)c2c1 C19H26NO 1 Marvin 26.1 7 2026-09-18 +CPD0-1413 InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/p+1/t16?,18-,19-/m1/s1 C19H26NO 1 Marvin 26.1 7 2026-09-18 +CPD0-1413 InChIKey OZYUPQUCAUTOBP-VOBHOPKGSA-O Marvin 26.1 7 2026-09-18 +CPD0-1414 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H24N2O8 0 Marvin 26.1 7 2026-09-18 +CPD0-1414 InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C22H24N2O8 0 Marvin 26.1 7 2026-09-18 +CPD0-1414 InChIKey OFVLGDICTFRJMM-WESIUVDSSA-N Marvin 26.1 7 2026-09-18 +CPD0-1415 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1415 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H7-,11,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1415 InChIKey UIYMHAGRWZNKIE-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 +CPD0-1421 SMILE [K+].OP([O-])([O-])=O HKO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1421 InChI InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-2 HKO4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1421 InChIKey GNSKLFRGEWLPPA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C35H67O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1422 InChI InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 C35H67O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1422 InChIKey PORPENFLTBBHSG-MGBGTMOVSA-L Marvin 26.1 7 2026-09-18 +CPD0-1423 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C39H75O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1423 InChI InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 C39H75O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1423 InChIKey YFWHNAWEOZTIPI-DIPNUNPCSA-L Marvin 26.1 7 2026-09-18 +CPD0-1424 SMILE CCCCCCCCC\C=C\CCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCC\C=C\CCCCCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1424 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37H,3-18,23-36H2,1-2H3,(H2,42,43,44)/p-2/b21-19+,22-20+/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1424 InChIKey NKGVZHFDOQKUSP-YAHHAKGKSA-L Marvin 26.1 7 2026-09-18 +CPD0-1425 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C31H59O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1425 InChI InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 C31H59O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1425 InChIKey OZSITQMWYBNPMW-GDLZYMKVSA-L Marvin 26.1 7 2026-09-18 +CPD0-1426 SMILE CC1=NC=C(C[n+]2cccc(CCOP([O-])([O-])=O)c2C)C(=[NH2+])[N-]1 C14H18N4O4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1426 InChI InChI=1S/C14H19N4O4P/c1-10-12(5-7-22-23(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H3-,15,16,17,19,20,21)/p-1 C14H18N4O4P -1 Marvin 26.1 7 2026-09-18 +CPD0-1426 InChIKey NEWJDFMMVWTGEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1427 SMILE [NH3+]C(C(O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-18 +CPD0-1427 InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2 C4H8NO7P -2 Marvin 26.1 7 2026-09-18 +CPD0-1427 InChIKey FKHAKIJOKDGEII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1428 SMILE [NH3+][C@H](CO)Cc1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD0-1428 InChI InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/t9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +CPD0-1428 InChIKey STVVMTBJNDTZBF-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +CPD0-1430 SMILE NC(=[NH2+])Cc1ccccc1 C8H11N2 1 Marvin 26.1 7 2026-09-18 +CPD0-1430 InChI InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)/p+1 C8H11N2 1 Marvin 26.1 7 2026-09-18 +CPD0-1430 InChIKey JTNCEQNHURODLX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1431 SMILE NC(=[NH2+])NCc1ccccc1 C8H12N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1431 InChI InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)/p+1 C8H12N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1431 InChIKey ABSNGNUGFQIDDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1432 SMILE [NH2+]=C(NCc1ccccc1)c1ccccc1 C14H15N2 1 Marvin 26.1 7 2026-09-18 +CPD0-1432 InChI InChI=1S/C14H14N2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16)/p+1 C14H15N2 1 Marvin 26.1 7 2026-09-18 +CPD0-1432 InChIKey QZARWWZWTPDHPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1433 SMILE [O-]C(=[NH2+])NS(=O)(=O)N(c1nccs1)c1ccccc1 C10H10N4O3S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1433 InChI InChI=1S/C10H10N4O3S2/c11-9(15)13-19(16,17)14(10-12-6-7-18-10)8-4-2-1-3-5-8/h1-7H,(H3,11,13,15) C10H10N4O3S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1433 InChIKey DPOBGYSDRWVKOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1436 SMILE CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C([O-])=O C26H33O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1436 InChI InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 C26H33O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1436 InChIKey NGGMYCMLYOUNGM-CSDLUJIJSA-M Marvin 26.1 7 2026-09-18 +CPD0-1437 SMILE O.O.[U++] O2U 2 Marvin 26.1 7 2026-09-18 +CPD0-1437 InChI InChI=1S/2H2O.U/h2*1H2;/q;;+2 O2U 2 Marvin 26.1 7 2026-09-18 +CPD0-1437 InChIKey YYWDJZYYQUDQSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1438 SMILE [O-]P([O-])(=O)NP([O-])(=O)NP([O-])([O-])=O H2N2O8P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1438 InChI InChI=1S/H7N2O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h(H7,1,2,3,4,5,6,7,8,9,10)/p-5 H2N2O8P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-1438 InChIKey JCALBVZBIRXHMQ-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD0-1440 SMILE [NH3+]C1(CCCC(C1)C([O-])=O)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1440 InChI InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1440 InChIKey FOJYRYZUTAPBAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1442 SMILE COC(=O)[C@H](CCCC[NH3+])N=C(C)[O-] C9H18N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1442 InChI InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1 C9H18N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1442 InChIKey HHOLXTXLQMKUGJ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD0-1445 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1445 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1445 InChIKey VYZAGTDAHUIRQA-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +CPD0-1449 SMILE CC(C)(OO)c1ccccc1 C9H12O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1449 InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1449 InChIKey YQHLDYVWEZKEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1454 SMILE [NH3+][C@@H](CN=C([O-])CP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 +CPD0-1454 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-7-4(8)2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 +CPD0-1454 InChIKey APNRRABVQKGHJL-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +CPD0-1455 SMILE CCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C16H26N3O6S -3 Marvin 26.1 7 2026-09-18 +CPD0-1455 InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-3/t11-,12-/m0/s1 C16H26N3O6S -3 Marvin 26.1 7 2026-09-18 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7 2026-09-18 +CPD0-1458 SMILE OCCCOP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-18 +CPD0-1458 InChI InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-18 +CPD0-1458 InChIKey HYCSHFLKPSMPGO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1459 SMILE OCC(O)CCP(O)([O-])=O C4H10O5P -1 Marvin 26.1 7 2026-09-18 +CPD0-1459 InChI InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/p-1 C4H10O5P -1 Marvin 26.1 7 2026-09-18 +CPD0-1459 InChIKey ZUCRMPBYWBAFDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1461 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O C17H17FN5O7S 1 Marvin 26.1 7 2026-09-18 +CPD0-1461 InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/p+1/t10-,12-,13-,16-/m1/s1 C17H17FN5O7S 1 Marvin 26.1 7 2026-09-18 +CPD0-1461 InChIKey AQZGKOBMIMVGMG-XNIJJKJLSA-O Marvin 26.1 7 2026-09-18 +CPD0-1464 SMILE COC1=C(OC)C(=O)C(C)=CC1=O C9H10O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1464 InChI InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 C9H10O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1464 InChIKey UIXPTCZPFCVOQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1465 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCOP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1465 InChI InChI=1S/C11H18N5O14P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-26-32(22,23)30-33(24,25)28-4-27-31(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1465 InChIKey VEALUEQCXCEZHU-IOSLPCCCSA-K Marvin 26.1 7 2026-09-18 +CPD0-1467 SMILE [NH3+]C1CC(=CC=C1)C([O-])=O C7H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1467 InChI InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10) C7H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1467 InChIKey KFNRJXCQEJIBER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1468 SMILE OC1CC(OC1COP([O-])([O-])=O)n1cnc2c(O)nc(O)nc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1468 InChI InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/p-2 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1468 InChIKey RTWWRSBEQVIVBY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1470 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1470 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1470 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1471 SMILE [O-]C1=NC(=[NH2+])Nc2ncc(C=O)nc12 C7H5N5O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1471 InChI InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14) C7H5N5O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1471 InChIKey LLJAQDVNMGLRBD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1472 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C24H29N9O8 -2 Marvin 26.1 7 2026-09-18 +CPD0-1472 InChI InChI=1S/C24H31N9O8/c25-16(34)7-5-14(21(38)31-15(23(40)41)6-8-17(35)36)30-20(37)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)22(39)33-24(26)32-19/h1-4,13-15,27,29H,5-10H2,(H2,25,34)(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H4,26,28,32,33,39)/p-2/t13-,14-,15-/m0/s1 C24H29N9O8 -2 Marvin 26.1 7 2026-09-18 +CPD0-1472 InChIKey QYAKHYSHSGPDEY-KKUMJFAQSA-L Marvin 26.1 7 2026-09-18 +CPD0-1473 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCc2cnc3NC(=[NH2+])N=C([O-])c3n2)cc1)C([O-])=O)C([O-])=O)C([O-])=O C29H27N9O12 -6 Marvin 26.1 7 2026-09-18 +CPD0-1473 InChI InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/p-6/t16-,17-,18-/m0/s1 C29H27N9O12 -6 Marvin 26.1 7 2026-09-18 +CPD0-1473 InChIKey WOLQREOUPKZMEX-BZSNNMDCSA-H Marvin 26.1 7 2026-09-18 +CPD0-1474 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C25H29N8O9 -3 Marvin 26.1 7 2026-09-18 +CPD0-1474 InChI InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)23(40)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(38)29-15(6-8-17(34)35)22(39)30-16(24(41)42)7-9-18(36)37/h2-5,14-16H,6-11H2,1H3,(H10,26,27,28,29,30,31,32,34,35,36,37,38,39,40,41,42)/p-3/t14-,15-,16-/m0/s1 C25H29N8O9 -3 Marvin 26.1 7 2026-09-18 +CPD0-1474 InChIKey QFYRYODIRCNZAW-JYJNAYRXSA-K Marvin 26.1 7 2026-09-18 +CPD0-1475 SMILE CC(N)(Cl)C([O-])=O C3H5ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1475 InChI InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C3H5ClNO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1475 InChIKey YIQPUJZXAGQSKG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CPD0-1476 SMILE OC(O)C(Cl)(Cl)Cl C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1476 InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1476 InChIKey RNFNDJAIBTYOQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1477 SMILE COc1cc(ccc1N)-c1ccc(N)c(OC)c1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1477 InChI InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1477 InChIKey JRBJSXQPQWSCCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1480 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=NO C11H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1480 InChI InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1 C11H13N3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1480 InChIKey LBMAEBPZXXNKMZ-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +CPD0-1481 SMILE C[C@@H](CC[C@@H]1C=C[C@H](C)C=C1)C([O-])=O C12H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1481 InChI InChI=1S/C12H18O2/c1-9-3-6-11(7-4-9)8-5-10(2)12(13)14/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,13,14)/p-1/t9-,10-,11+/m0/s1 C12H17O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1481 InChIKey YOFBYQCJXFYVCS-GARJFASQSA-M Marvin 26.1 7 2026-09-18 +CPD0-1482 SMILE CC[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H26N6O5S 2 Marvin 26.1 7 2026-09-18 +CPD0-1482 InChI InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/p+2/t8-,9+,11+,12+,15+,28?/m0/s1 C16H26N6O5S 2 Marvin 26.1 7 2026-09-18 +CPD0-1482 InChIKey UBQZUBPODLPCFG-PIBDHAAFSA-P Marvin 26.1 7 2026-09-18 +CPD0-1483 SMILE CC(=O)C(=N)CCCCCC([O-])=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1483 InChI InChI=1S/C9H15NO3/c1-7(11)8(10)5-3-2-4-6-9(12)13/h10H,2-6H2,1H3,(H,12,13)/p-1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1483 InChIKey SPEOMSNDOPIARV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1484 SMILE C[S+](CCC(O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H22N5O6S 1 Marvin 26.1 7 2026-09-18 +CPD0-1484 InChI InChI=1S/C15H21N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-8,10-11,14,21-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1 C15H22N5O6S 1 Marvin 26.1 7 2026-09-18 +CPD0-1484 InChIKey GELKSNHUZCIFIM-YDBXVIPQSA-O Marvin 26.1 7 2026-09-18 +CPD0-1485 SMILE CC(=O)C(=O)CCCCCC([O-])=O C9H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1485 InChI InChI=1S/C9H14O4/c1-7(10)8(11)5-3-2-4-6-9(12)13/h2-6H2,1H3,(H,12,13)/p-1 C9H13O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1485 InChIKey LUCODFUPVSYZRC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1486 SMILE OC(CNc1ccccc1C([O-])=O)C(O)C(O)COP([O-])([O-])=O C12H15NO9P -3 Marvin 26.1 7 2026-09-18 +CPD0-1486 InChI InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3 C12H15NO9P -3 Marvin 26.1 7 2026-09-18 +CPD0-1486 InChIKey AULMJMUNCOBRHC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1487 SMILE Nc1ccc(F)cc1C([O-])=O C7H5FNO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1487 InChI InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1 C7H5FNO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1487 InChIKey FPQMGQZTBWIHDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1488 SMILE Cc1ccc(N)c(c1)C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1488 InChI InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1488 InChIKey NBUUUJWWOARGNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1489 SMILE Cc1ccc(C([O-])=O)c(N)c1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1489 InChI InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1489 InChIKey RPGKFFKUTVJVPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1490 SMILE Cc1cccc(C([O-])=O)c1N C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1490 InChI InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1490 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1491 SMILE [NH2+]=C1NNC=N1 C2H5N4 1 Marvin 26.1 7 2026-09-18 +CPD0-1491 InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/p+1 C2H5N4 1 Marvin 26.1 7 2026-09-18 +CPD0-1491 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1492 SMILE NC(=O)c1ncn(n1)C1OC(COP([O-])([O-])=O)C(O)C1O C8H11N4O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1492 InChI InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2 C8H11N4O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-1492 InChIKey SDWIOXKHTFOULX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1493 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=[NH+]C2=C([O-])NC(=[NH2+])C=C12 C11H14N4O8P -1 Marvin 26.1 7 2026-09-18 +CPD0-1493 InChI InChI=1S/C11H15N4O8P/c12-6-1-4-7(10(18)14-6)13-3-15(4)11-9(17)8(16)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,16-17H,2H2,(H3,12,14,18)(H2,19,20,21)/p-1/t5-,8-,9-,11-/m1/s1 C11H14N4O8P -1 Marvin 26.1 7 2026-09-18 +CPD0-1493 InChIKey SMOXFGDCBYPWTB-MGUDNFKCSA-M Marvin 26.1 7 2026-09-18 +CPD0-1496 SMILE O=[As][O-]~[Na+] AsNaO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1498 SMILE NNC(CCCC([NH3+])C([O-])=O)C([O-])=O C7H14N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1498 InChI InChI=1S/C7H15N3O4/c8-4(6(11)12)2-1-3-5(10-9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/p-1 C7H14N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1498 InChIKey JYSXYTKSKLJMIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1499 SMILE [NH3+]C(CCCC(NO)C([O-])=O)C([O-])=O C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1499 InChI InChI=1S/C7H14N2O5/c8-4(6(10)11)2-1-3-5(9-14)7(12)13/h4-5,9,14H,1-3,8H2,(H,10,11)(H,12,13)/p-1 C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1499 InChIKey YCDSWADGJKMVHC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1500 SMILE [NH3+]C(CC(=C)CC([NH3+])C([O-])=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1500 InChI InChI=1S/C8H14N2O4/c1-4(2-5(9)7(11)12)3-6(10)8(13)14/h5-6H,1-3,9-10H2,(H,11,12)(H,13,14) C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1500 InChIKey XHOSYVGVHNEHGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1501 SMILE [NH3+][C@@H](CC[C@@H](F)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1501 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1501 InChIKey ZQKLVBKCIIPVLC-MROZADKFSA-N Marvin 26.1 7 2026-09-18 +CPD0-1502 SMILE [NH3+][C@@H](CC[C@@H](Cl)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13ClN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1502 InChI InChI=1S/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1 C7H13ClN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1502 InChIKey UZCHFKQDEKHHGI-MROZADKFSA-N Marvin 26.1 7 2026-09-18 +CPD0-1506 SMILE OC(O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C7H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD0-1506 InChI InChI=1S/C7H12O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,7-8,10-11,14-15H,1H2,(H,12,13)/p-1/t2-,4-,5+/m1/s1 C7H11O8 -1 Marvin 26.1 7 2026-09-18 +CPD0-1506 InChIKey USHNLTGMTNFRGE-GMSGWIQWSA-M Marvin 26.1 7 2026-09-18 +CPD0-1507 SMILE COCC([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-1507 InChI InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-1507 InChIKey KNTFCRCCPLEUQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1508 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(I)C([O-])=NC1=O C9H9IN2O8P -3 Marvin 26.1 7 2026-09-18 +CPD0-1508 InChI InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9IN2O8P -3 Marvin 26.1 7 2026-09-18 +CPD0-1508 InChIKey WXFYBFRZROJDLL-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +CPD0-1512 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1512 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-/m1/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1512 InChIKey NELQYZRSPDCGRQ-DBRKOABJSA-M Marvin 26.1 7 2026-09-18 +CPD0-1520 SMILE C[C@@H](O[C@@H]1[C@@H]([NH3+])C(O)O[C@H](CO)[C@H]1O)C([O-])=O C9H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD0-1520 InChI InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 C9H17NO7 0 Marvin 26.1 7 2026-09-18 +CPD0-1520 InChIKey MSFSPUZXLOGKHJ-PGYHGBPZSA-N Marvin 26.1 7 2026-09-18 +CPD0-1524 SMILE [O-]C(=O)C(=O)CC1(CCS(=O)CC1)C([O-])=O C9H10O6S -2 Marvin 26.1 7 2026-09-18 +CPD0-1524 InChI InChI=1S/C9H12O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1-5H2,(H,11,12)(H,13,14)/p-2 C9H10O6S -2 Marvin 26.1 7 2026-09-18 +CPD0-1524 InChIKey HAMRDPXCYXXHDV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1525 SMILE [O-]C(=O)C(=O)CC1(CCS(=O)C=C1)C([O-])=O C9H8O6S -2 Marvin 26.1 7 2026-09-18 +CPD0-1525 InChI InChI=1S/C9H10O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1,3H,2,4-5H2,(H,11,12)(H,13,14)/p-2 C9H8O6S -2 Marvin 26.1 7 2026-09-18 +CPD0-1525 InChIKey CASDQHBWCWAVHW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1530 SMILE [NH3+][C@@H](CC[C@@H](F)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1530 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1530 InChIKey ZQKLVBKCIIPVLC-WISUUJSJSA-N Marvin 26.1 7 2026-09-18 +CPD0-1532 SMILE [NH3+][C@@H](CC[C@H](F)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1532 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1532 InChIKey ZQKLVBKCIIPVLC-VAYJURFESA-N Marvin 26.1 7 2026-09-18 +CPD0-1533 SMILE [NH3+][C@@H](CC[C@H](F)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1533 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5-/m0/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1533 InChIKey ZQKLVBKCIIPVLC-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +CPD0-1535 SMILE [NH3+][C@@H](CCC(O)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1535 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5-/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1535 InChIKey JHMRHRMTDUWTBU-DSDZBIDZSA-N Marvin 26.1 7 2026-09-18 +CPD0-1536 SMILE [NH3+][C@@H](CC[C@H](O)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1536 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1536 InChIKey JHMRHRMTDUWTBU-VAYJURFESA-N Marvin 26.1 7 2026-09-18 +CPD0-1537 SMILE [NH3+][C@@H](CCC[C@]1(C[NH2+]1)C([O-])=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1537 InChI InChI=1S/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/t5-,8-/m0/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1537 InChIKey PZLRXNWCQLUSBF-XNCJUZBTSA-N Marvin 26.1 7 2026-09-18 +CPD0-1540 SMILE NS(=O)(=O)CC([NH3+])C([O-])=O C3H8N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1540 InChI InChI=1S/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9) C3H8N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1540 InChIKey WDOCIKSRUBWQFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1541 SMILE [NH3+]C(CC(=O)C=[N+]=N)C([O-])=O C5H8N3O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1541 InChI InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4,7H,1,6H2/p+1 C5H8N3O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1541 InChIKey DJBUTWZIMBKSOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1544 SMILE Cc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1544 InChI InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1544 InChIKey KBOZNJNHBBROHM-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 +CPD0-1545 SMILE CC(O)C1C2SC(C[NH3+])=C(N2C1=O)C([O-])=O C9H12N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1545 InChI InChI=1S/C9H12N2O4S/c1-3(12)5-7(13)11-6(9(14)15)4(2-10)16-8(5)11/h3,5,8,12H,2,10H2,1H3,(H,14,15) C9H12N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1545 InChIKey RXCNILVLOHRALM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1546 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])CCc3ccc(O)c(I)c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C25H23IN3O6S -3 Marvin 26.1 7 2026-09-18 +CPD0-1546 InChI InChI=1S/C25H26IN3O6S/c1-25(2)20(24(34)35)29-22(33)19(23(29)36-25)28-21(32)18(14-6-4-3-5-7-14)27-17(31)11-9-13-8-10-16(30)15(26)12-13/h3-8,10,12,18-20,23,30H,9,11H2,1-2H3,(H,27,31)(H,28,32)(H,34,35)/p-3/t18-,19-,20+,23-/m1/s1 C25H23IN3O6S -3 Marvin 26.1 7 2026-09-18 +CPD0-1546 InChIKey HCASKMUQEBNHRJ-ISHFTEKXSA-K Marvin 26.1 7 2026-09-18 +CPD0-1551 SMILE OCC(O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1551 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C3H6O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1551 InChIKey MNQZXJOMYWMBOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1552 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1552 InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-3/t16-,19-,20-,23-/m1/s1 C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-1552 InChIKey AWJJLYZBWRIBCZ-UGTJMOTHSA-K Marvin 26.1 7 2026-09-18 +CPD0-1554 SMILE CCCC=C(OP([O-])([O-])=O)C([O-])=O C6H8O6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1554 InChI InChI=1S/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3 C6H8O6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1554 InChIKey LBHRVXNJFHUZKK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1555 SMILE C\C=C(/OP([O-])([O-])=O)C([O-])=O C4H4O6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1555 InChI InChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/p-3/b3-2- C4H4O6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1555 InChIKey FGYIHYXZLMDROB-IHWYPQMZSA-K Marvin 26.1 7 2026-09-18 +CPD0-1557 SMILE [NH3+]C(CC1C=CCC=C1)C([O-])=O C9H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1557 InChI InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2-5,7-8H,1,6,10H2,(H,11,12) C9H13NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1557 InChIKey IZKPUUZAGQLNCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1558 SMILE [NH3+]C(Cc1cccs1)C([O-])=O C7H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1558 InChI InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) C7H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1558 InChIKey WTOFYLAWDLQMBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1561 SMILE [NH3+]C(C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +CPD0-1561 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +CPD0-1561 InChIKey ZKZBPNGNEQAJSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1562 SMILE [NH3+]C(C[Se][Se]CC([NH3+])C([O-])=O)C([O-])=O C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 +CPD0-1562 InChI InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 +CPD0-1562 InChIKey JULROCUWKLNBSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1563 SMILE [NH3+][C@H](CCSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1563 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1563 InChIKey ILRYLPWNYFXEMH-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 +CPD0-1564 SMILE [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1564 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1564 InChIKey LEVWYRKDKASIDU-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +CPD0-1565 SMILE [NH3+][C@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1565 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1565 InChIKey GHBAYRBVXCRIHT-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD0-1566 SMILE [NH3+][C@H](CSc1ccccc1)C([O-])=O C9H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1566 InChI InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1566 InChIKey XYUBQWNJDIAEES-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1567 SMILE CCCCSC[C@@H]([NH3+])C([O-])=O C7H15NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1567 InChI InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1 C7H15NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1567 InChIKey FFGXHYXBEDRCNM-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 +CPD0-1568 SMILE CCCSC[C@@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1568 InChI InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1568 InChIKey WAAGBMYUYFBZIW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD0-1570 SMILE CSC[C@@H]([NH3+])C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1570 InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1570 InChIKey IDIDJDIHTAOVLG-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +CPD0-1571 SMILE [O-]C(=O)C1CSCN1 C4H6NO2S -1 Marvin 26.1 7 2026-09-18 +CPD0-1571 InChI InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1 C4H6NO2S -1 Marvin 26.1 7 2026-09-18 +CPD0-1571 InChIKey DZLNHFMRPBPULJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1572 SMILE [O-]C(=O)C1CCCO1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1572 InChI InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1572 InChIKey UJJLJRQIPMGXEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1574 SMILE OC([NH2+][C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)N(Cc1ccc2[N-]C(=[NH2+])N=C(O)c2c1)C=O C22H22N5O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1574 InChI InChI=1S/C22H23N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17,19,24,31H,7-8,10H2,(H5,23,25,26,29,30,32,33,34)/p-1/t17-,19?/m0/s1 C22H22N5O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1574 InChIKey QRMXUDWMTXXTDW-KKFHFHRHSA-M Marvin 26.1 7 2026-09-18 +CPD0-1575 SMILE OC1C(O)C(OC1OP([O-])([O-])=O)N=C([O-])CSCC(=O)N(Cc1ccc2[N-]C(=[NH2+])N=C(O)c2c1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C29H28N6O15PS -5 Marvin 26.1 7 2026-09-18 +CPD0-1575 InChI InChI=1S/C29H33N6O15PS/c30-29-32-17-6-1-13(9-16(17)25(43)34-29)10-35(15-4-2-14(3-5-15)24(42)31-18(27(44)45)7-8-21(38)39)20(37)12-52-11-19(36)33-26-22(40)23(41)28(49-26)50-51(46,47)48/h1-6,9,18,22-23,26,28,40-41H,7-8,10-12H2,(H9,30,31,32,33,34,36,38,39,42,43,44,45,46,47,48)/p-5 C29H28N6O15PS -5 Marvin 26.1 7 2026-09-18 +CPD0-1575 InChIKey DQYGICPSAKSQBO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 +CPD0-1576 SMILE OC1=NC(=[NH2+])[N-]c2ccc(CN(C(=O)CBr)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc12 C23H20BrN5O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1576 InChI InChI=1S/C23H22BrN5O7/c24-10-18(30)29(11-12-1-6-16-15(9-12)21(34)28-23(25)27-16)14-4-2-13(3-5-14)20(33)26-17(22(35)36)7-8-19(31)32/h1-6,9,17H,7-8,10-11H2,(H6,25,26,27,28,31,32,33,34,35,36)/p-2/t17-/m0/s1 C23H20BrN5O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1576 InChIKey JZKNAGDBABGPFX-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 +CPD0-1577 SMILE CC(C)(S)C([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1577 InChI InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1577 InChIKey VVNCNSJFMMFHPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1578 SMILE CC([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD0-1578 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD0-1578 InChIKey HQMLIDZJXVVKCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1581 SMILE COc1cc(CC2=CNC(=[NH2+])NC2=[NH2+])cc(OC)c1OC C14H20N4O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1581 InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+2 C14H20N4O3 2 Marvin 26.1 7 2026-09-18 +CPD0-1581 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1583 SMILE CCC1=NC(=[NH2+])NC(N)=C1c1ccc(Cl)cc1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 +CPD0-1583 InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/p+1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 +CPD0-1583 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1584 SMILE CCC1=C(OCCCOc2ccccc2C2CCC(CC2)C(C)=O)C(=[NH2+])NC(=[NH2+])[N-]1 C23H33N4O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1584 InChI InChI=1S/C23H31N4O3/c1-3-19-21(22(24)27-23(25)26-19)30-14-6-13-29-20-8-5-4-7-18(20)17-11-9-16(10-12-17)15(2)28/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H3-,24,25,26,27)/q-1/p+2 C23H33N4O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1584 InChIKey DESAGNDBMHYXNI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1585 SMILE CCC1=C(OCCCOc2ccccc2C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C16H20F3N4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1585 InChI InChI=1S/C16H18F3N4O2/c1-2-11-13(14(20)23-15(21)22-11)25-9-5-8-24-12-7-4-3-6-10(12)16(17,18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H3-,20,21,22,23)/q-1/p+2 C16H20F3N4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1585 InChIKey ISUUQQQLYZSJFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1586 SMILE CC1=C(OCCCOc2cccc(c2)[N+]([O-])=O)C(=[NH2+])NC(=[NH2+])[N-]1 C14H18N5O4 1 Marvin 26.1 7 2026-09-18 +CPD0-1586 InChI InChI=1S/C14H16N5O4/c1-9-12(13(15)18-14(16)17-9)23-7-3-6-22-11-5-2-4-10(8-11)19(20)21/h2,4-5,8H,3,6-7H2,1H3,(H3-,15,16,17,18)/q-1/p+2 C14H18N5O4 1 Marvin 26.1 7 2026-09-18 +CPD0-1586 InChIKey IMHKFDRHDXIUCC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1587 SMILE CC1=C(OCCCOc2ccccc2C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1587 InChI InChI=1S/C15H16F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H3-,19,20,21,22)/q-1/p+2 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1587 InChIKey YWDYSWKQVIMGNP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1588 SMILE CC1=C(OCCCOc2cccc(c2)C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1588 InChI InChI=1S/C15H16F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-7-3-6-23-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3,(H3-,19,20,21,22)/q-1/p+2 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1588 InChIKey KGTADABFXMOQPN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1589 SMILE [Cl-]~[Ca+2]~[Cl-] CaCl2 0 Marvin 26.1 7 2026-09-18 +CPD0-1590 SMILE CCCCc1ccc(cc1)N1C(=[NH2+])NC(=[NH2+])NC1(C)C C15H25N5 2 Marvin 26.1 7 2026-09-18 +CPD0-1590 InChI InChI=1S/C15H23N5/c1-4-5-6-11-7-9-12(10-8-11)20-14(17)18-13(16)19-15(20,2)3/h7-10H,4-6H2,1-3H3,(H4,16,17,18,19)/p+2 C15H25N5 2 Marvin 26.1 7 2026-09-18 +CPD0-1590 InChIKey PCJOVXVEEYNISX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1591 SMILE COc1ccc(CC2=CNC(=[NH2+])NC2=[NH2+])cc1OCc1ccccc1 C19H22N4O2 2 Marvin 26.1 7 2026-09-18 +CPD0-1591 InChI InChI=1S/C19H20N4O2/c1-24-16-8-7-14(9-15-11-22-19(21)23-18(15)20)10-17(16)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)/p+2 C19H22N4O2 2 Marvin 26.1 7 2026-09-18 +CPD0-1591 InChIKey XARRNBRDTOCYPU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1592 SMILE [Cl-]~[Ba+2]~[Cl-] BaCl2 0 Marvin 26.1 7 2026-09-18 +CPD0-1594 SMILE CCC1=C(OCCCOc2ccc(cc2C(F)(F)F)S(N)(=O)=O)C(=[NH2+])NC(=[NH2+])[N-]1 C16H21F3N5O4S 1 Marvin 26.1 7 2026-09-18 +CPD0-1594 InChI InChI=1S/C16H19F3N5O4S/c1-2-11-13(14(20)24-15(21)23-11)28-7-3-6-27-12-5-4-9(29(22,25)26)8-10(12)16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H5-,20,21,22,23,24,25,26)/q-1/p+2 C16H21F3N5O4S 1 Marvin 26.1 7 2026-09-18 +CPD0-1594 InChIKey MGLQKAAKFUZPSB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1596 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C([O-])=O)C[NH2+]2 C15H16N6O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1596 InChI InChI=1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-4,7,9,18H,5-6H2,(H5,16,17,19,20,23,24,25)/t9-/m1/s1 C15H16N6O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1596 InChIKey BEIOHVFQKLHQJZ-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +CPD0-1598 SMILE C\C=C\C=C\C(\O)=N\[C@@H](CC([O-])=N[C@@H](C(C)C)C(=O)[C-]1[C@H](C)C([O-])=NC1=O)c1ccccc1 C25H28N3O5 -3 Marvin 26.1 7 2026-09-18 +CPD0-1598 InChI InChI=1S/C25H30N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/q-1/p-2/b6-5+,13-8+/t16-,18-,22-/m0/s1 C25H28N3O5 -3 Marvin 26.1 7 2026-09-18 +CPD0-1598 InChIKey VUIVUAZKFICHKO-HYMRDQRJSA-L Marvin 26.1 7 2026-09-18 +CPD0-1601 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1N=CC([O-])=NC1=O C8H9N3O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1601 InChI InChI=1S/C8H13N3O12P2/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(22-7)2-21-25(19,20)23-24(16,17)18/h1,3,5-7,13-14H,2H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C8H9N3O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-1601 InChIKey KVJXZDYOBONHQV-SHUUEZRQSA-J Marvin 26.1 7 2026-09-18 +CPD0-1604 SMILE CCOC(=O)C(O)C#C C6H8O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1604 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)9-4-2/h1,5,7H,4H2,2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1604 InChIKey GDWLVFKOPXSIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1605 SMILE Cc1ncc(CO)c(C)c1O C8H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1605 InChI InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3 C8H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1605 InChIKey KKOWAYISKWGDBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1606 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1606 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1606 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-18 +CPD0-1607 SMILE CC(C)SC1OC(COC(C)=O)C(O)C(O)C1O C11H20O6S 0 Marvin 26.1 7 2026-09-18 +CPD0-1607 InChI InChI=1S/C11H20O6S/c1-5(2)18-11-10(15)9(14)8(13)7(17-11)4-16-6(3)12/h5,7-11,13-15H,4H2,1-3H3 C11H20O6S 0 Marvin 26.1 7 2026-09-18 +CPD0-1607 InChIKey FFDHEYRMBJMAPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1608 SMILE [Mn++].[O-]S([O-])(=O)=O MnO4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1608 InChI InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 MnO4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1608 InChIKey SQQMAOCOWKFBNP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1609 SMILE [O-][n+]1cccc2ccc3cccnc3c12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD0-1609 InChI InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H C12H8N2O 0 Marvin 26.1 7 2026-09-18 +CPD0-1609 InChIKey OFEFUDKSXOZQFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1610 SMILE N#[CH]~[Na+] CHNNa 1 Marvin 26.1 7 2026-09-18 +CPD0-1612 SMILE O[C@@H](C[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1612 InChI InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1 C6H8O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1612 InChIKey WZLURCXZSPTANB-YVZJFKFKSA-L Marvin 26.1 7 2026-09-18 +CPD0-1613 SMILE ON=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H7NO7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1613 InChI InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-2/t1-,2-,3+/m0/s1 C5H7NO7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1613 InChIKey DMGBHBFPSRKPBV-XZIMBLGRSA-L Marvin 26.1 7 2026-09-18 +CPD0-1614 SMILE CC([NH3+])(CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1614 InChI InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1614 InChIKey CWAYDJFPMMUKOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1615 SMILE [NH3+]C(CP(O)([O-])=O)C([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +CPD0-1615 InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 +CPD0-1615 InChIKey LBTABPSJONFLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1616 SMILE [O-]C(=O)C1[NH2+]C1C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1616 InChI InChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1616 InChIKey IFCCPDAHQDGHMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1617 SMILE OP([O-])(=O)CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO8P -4 Marvin 26.1 7 2026-09-18 +CPD0-1617 InChI InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-4/t3-/m0/s1 C6H6NO8P -4 Marvin 26.1 7 2026-09-18 +CPD0-1617 InChIKey ZZKNRXZVGOYGJT-VKHMYHEASA-J Marvin 26.1 7 2026-09-18 +CPD0-1618 SMILE CC[C@H]1O[C@]2(C)C(OC(C)=O)[C@@]1(C)O[C@@H](\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@@H]2O C25H32O8 0 Marvin 26.1 7 2026-09-18 +CPD0-1618 InChI InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23?,24-,25-/m0/s1 C25H32O8 0 Marvin 26.1 7 2026-09-18 +CPD0-1618 InChIKey QXCOFYWOWZJFEA-UBIXZPEVSA-N Marvin 26.1 7 2026-09-18 +CPD0-1620 SMILE CCC(C)(N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])C(C)(C)N=C([O-])CN=C([O-])CCN=C([O-])[C@H](CC(C)C)N=C([O-])C(C)(C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])[C@@H]1CCCCN1C(C)=O)C([O-])=N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2 C82H128N18O16 -12 Marvin 26.1 7 2026-09-18 +CPD0-1620 InChI InChI=1S/C82H140N18O16/c1-23-82(22,73(114)86-54(44-49(2)3)48-97-40-31-39-96-38-30-35-62(96)97)93-65(106)56(46-51(6)7)87-63(104)52(8)85-69(110)76(10,11)90-67(108)58-33-26-29-43-100(58)75(116)81(20,21)95-71(112)78(14,15)89-61(103)47-84-60(102)36-37-83-64(105)55(45-50(4)5)88-70(111)77(12,13)94-72(113)79(16,17)91-68(109)59-34-25-28-42-99(59)74(115)80(18,19)92-66(107)57-32-24-27-41-98(57)53(9)101/h49-52,54-59H,23-48H2,1-22H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p-12/t52-,54-,55-,56-,57-,58-,59-,82-/m0/s1 C82H128N18O16 -12 Marvin 26.1 7 2026-09-18 +CPD0-1620 InChIKey HAOHIZZZBGXUNW-TYMATEDWSA-B Marvin 26.1 7 2026-09-18 +CPD0-1624 SMILE [F-].[F-].[F-].[F-].[Al+3] AlF4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1624 InChI InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 AlF4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1624 InChIKey UYOMQIYKOOHAMK-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD0-1625 SMILE CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C C16H18N3S 1 Marvin 26.1 7 2026-09-18 +CPD0-1625 InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 C16H18N3S 1 Marvin 26.1 7 2026-09-18 +CPD0-1625 InChIKey RBTBFTRPCNLSDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1626 SMILE CC([O-])=[NH+]c1nnc(s1)S(N)(=O)=O C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1626 InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1626 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1627 SMILE [NH3+][C@@H](CCC(=O)C=[N+]=N)C([O-])=O C6H10N3O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1627 InChI InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5,8H,1-2,7H2/p+1/t5-/m0/s1 C6H10N3O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1627 InChIKey LHGVYNDAWRBWGL-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +CPD0-1629 SMILE C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C C56H92O29 0 Marvin 26.1 7 2026-09-18 +CPD0-1629 InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 C56H92O29 0 Marvin 26.1 7 2026-09-18 +CPD0-1629 InChIKey UVYVLBIGDKGWPX-XJVHMSFUSA-N Marvin 26.1 7 2026-09-18 +CPD0-1630 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C15H18N5O14P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1631 SMILE Nc1[nH+]cnc2n(cnc12)C1O\C(=C\C([NH3+])CCC([NH3+])C([O-])=O)C(O)C1O C15H23N7O5 2 Marvin 26.1 7 2026-09-18 +CPD0-1631 InChI InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/p+2/b8-3+ C15H23N7O5 2 Marvin 26.1 7 2026-09-18 +CPD0-1631 InChIKey YNKCTZQHSHSLNN-FPYGCLRLSA-P Marvin 26.1 7 2026-09-18 +CPD0-1633 SMILE [O-]c1cccc2ccc[n+]([O-])c12 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1633 InChI InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1633 InChIKey FJKUOCCQEBLPNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1634 SMILE [Mg++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13MgN5O13P3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1634 InChI InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-3/t4-,6-,7-,10-;/m1./s1 C10H13MgN5O13P3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1634 InChIKey CYYJCOXYBYJLIK-MCDZGGTQSA-K Marvin 26.1 7 2026-09-18 +CPD0-1635 SMILE Nc1ncnc2c([nH]nc12)C1OC(COP([O-])([O-])=O)C(O)C1O C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-1635 InChI InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/p-2 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-1635 InChIKey PBAHXXBYQACZMA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1636 SMILE NC(C([O-])=O)C(F)(F)F C3H3F3NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1636 InChI InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p-1 C3H3F3NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1636 InChIKey HMJQKIDUCWWIBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1641 SMILE CCCC(N=C(C)O)C([O-])=O C7H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1641 InChI InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1 C7H12NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-1641 InChIKey BSYFPUSAWVWWDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1642 SMILE [O-]C(=O)c1cc(SC#N)ccc1[N+]([O-])=O C8H3N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-1642 InChI InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/p-1 C8H3N2O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-1642 InChIKey NQUNIMFHIWQQGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1643 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +CPD0-1643 InChI InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +CPD0-1643 InChIKey DTSXRQWOCZUNPL-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 +CPD0-1646 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD0-1646 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD0-1646 InChIKey YMJBYRVFGYXULK-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 +CPD0-1647 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO6 0 Marvin 26.1 7 2026-09-18 +CPD0-1647 InChI InChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1 C8H15NO6 0 Marvin 26.1 7 2026-09-18 +CPD0-1647 InChIKey JOMLPRUJCYAJKS-XUUWZHRGSA-N Marvin 26.1 7 2026-09-18 +CPD0-1650 SMILE [NH3+]C(CP([O-])(=O)CP(O)([O-])=O)C([O-])=O C4H9NO7P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-1650 InChI InChI=1S/C4H11NO7P2/c5-3(4(6)7)1-13(8,9)2-14(10,11)12/h3H,1-2,5H2,(H,6,7)(H,8,9)(H2,10,11,12)/p-2 C4H9NO7P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-1650 InChIKey UXBKWDOSNBQQLQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1651 SMILE [Mg++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13MgN5O10P2 0 Marvin 26.1 7 2026-09-18 +CPD0-1651 InChI InChI=1S/C10H15N5O10P2.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 C10H13MgN5O10P2 0 Marvin 26.1 7 2026-09-18 +CPD0-1651 InChIKey SVSKFMJQWMZCRD-MCDZGGTQSA-L Marvin 26.1 7 2026-09-18 +CPD0-1652 SMILE Cc1cn[nH]c1 C4H6N2 0 Marvin 26.1 7 2026-09-18 +CPD0-1652 InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C4H6N2 0 Marvin 26.1 7 2026-09-18 +CPD0-1652 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1653 SMILE Cn1cnc2c(nnc2c1N)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O C11H15N5O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1653 InChI InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m0/s1 C11H15N5O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1653 InChIKey MZVZLZFBHQNYSK-FUNCZZAOSA-N Marvin 26.1 7 2026-09-18 +CPD0-1655 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=N C6H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1655 InChI InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H12NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1655 InChIKey JCZPMGDSEAFWDY-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 +CPD0-1656 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=N C6H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1656 InChI InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H10NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1656 InChIKey VOIFKEWOFUNPBN-QIUUJYRFSA-M Marvin 26.1 7 2026-09-18 +CPD0-1659 SMILE NC(=[NH2+])NCCCC([NH3+])C=C=C C8H18N4 2 Marvin 26.1 7 2026-09-18 +CPD0-1659 InChI InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)/p+2 C8H18N4 2 Marvin 26.1 7 2026-09-18 +CPD0-1659 InChIKey JCEZJHOHMHDSJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1660 SMILE NC(=[NH2+])NCCCC([NH3+])C#C C7H16N4 2 Marvin 26.1 7 2026-09-18 +CPD0-1660 InChI InChI=1S/C7H14N4/c1-2-6(8)4-3-5-11-7(9)10/h1,6H,3-5,8H2,(H4,9,10,11)/p+2 C7H16N4 2 Marvin 26.1 7 2026-09-18 +CPD0-1660 InChIKey VPTPVJMIJOZPON-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1661 SMILE NC(=[NH2+])NCCCC([NH3+])CF C6H17FN4 2 Marvin 26.1 7 2026-09-18 +CPD0-1661 InChI InChI=1S/C6H15FN4/c7-4-5(8)2-1-3-11-6(9)10/h5H,1-4,8H2,(H4,9,10,11)/p+2 C6H17FN4 2 Marvin 26.1 7 2026-09-18 +CPD0-1661 InChIKey SUJCPTTWZVYXRT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-1662 SMILE NC(=[NH2+])NCCCC([NH3+])(CF)C([O-])=O C7H16FN4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1662 InChI InChI=1S/C7H15FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-4,11H2,(H,13,14)(H4,9,10,12)/p+1 C7H16FN4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1662 InChIKey ZAJPVQSJWGQONE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1663 SMILE NC(=[NH2+])NCCCC(N)(C(F)F)C([O-])=O C7H14F2N4O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1663 InChI InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13) C7H14F2N4O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1663 InChIKey YEORLXJBCPPSOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1664 SMILE NC(=[NH2+])NC\C=C\C([NH3+])(CF)C([O-])=O C7H14FN4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1664 InChI InChI=1S/C7H13FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-2H,3-4,11H2,(H,13,14)(H4,9,10,12)/p+1/b2-1+/t7-/m1/s1 C7H14FN4O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1664 InChIKey UDWPEHOXJIIOEY-QOHHWTFISA-O Marvin 26.1 7 2026-09-18 +CPD0-1665 SMILE C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1665 InChI InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 C7H14O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1665 InChIKey VUWMDLRKEQUSPZ-XUUWZHRGSA-N Marvin 26.1 7 2026-09-18 +CPD0-1666 SMILE COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1666 InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1666 InChIKey HOVAGTYPODGVJG-WLDMJGECSA-N Marvin 26.1 7 2026-09-18 +CPD0-1667 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1667 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1667 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 +CPD0-1668 SMILE OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1668 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1668 InChIKey NEZJDVYDSZTRFS-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-18 +CPD0-1669 SMILE CO[C@@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C13H24O11 0 Marvin 26.1 7 2026-09-18 +CPD0-1669 InChI InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11?,12-,13?/m1/s1 C13H24O11 0 Marvin 26.1 7 2026-09-18 +CPD0-1669 InChIKey FHNIYFZSHCGBPP-BCSARIKRSA-N Marvin 26.1 7 2026-09-18 +CPD0-1673 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSCC([O-])=O C23H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-1673 InChI InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-1673 InChIKey OBUOSIHPWVNVJN-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 +CPD0-1675 SMILE CCCC(=O)OCC[N+](C)(C)C C9H20NO2 1 Marvin 26.1 7 2026-09-18 +CPD0-1675 InChI InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1 C9H20NO2 1 Marvin 26.1 7 2026-09-18 +CPD0-1675 InChIKey YRIBGSCJIMXMPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1676 SMILE O.C[N+](C)(C)C C4H14NO 1 Marvin 26.1 7 2026-09-18 +CPD0-1676 InChI InChI=1S/C4H12N.H2O/c1-5(2,3)4;/h1-4H3;1H2/q+1; C4H14NO 1 Marvin 26.1 7 2026-09-18 +CPD0-1676 InChIKey WGTYBPLFGIVFAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1678 SMILE CC(C)(C)C=O C5H10O 0 Marvin 26.1 7 2026-09-18 +CPD0-1678 InChI InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 C5H10O 0 Marvin 26.1 7 2026-09-18 +CPD0-1678 InChIKey FJJYHTVHBVXEEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1681 SMILE [O-]C(=O)C(=C)O[C@H]1CCC=CC(=C1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1681 InChI InChI=1S/C11H12O5/c1-7(10(12)13)16-9-5-3-2-4-8(6-9)11(14)15/h2,4,6,9H,1,3,5H2,(H,12,13)(H,14,15)/p-2/t9-/m0/s1 C11H10O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1681 InChIKey VJFDVDXXJRSPLZ-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +CPD0-1682 SMILE C1COCCO1 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1682 InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1682 InChIKey RYHBNJHYFVUHQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1683 SMILE CCC(OP([O-])([O-])=O)C([O-])=O C4H6O6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1683 InChI InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/p-3 C4H6O6P -3 Marvin 26.1 7 2026-09-18 +CPD0-1683 InChIKey OETAGSCBSKODFW-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1684 SMILE CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CC C14H38N4 4 Marvin 26.1 7 2026-09-18 +CPD0-1684 InChI InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3/p+4 C14H38N4 4 Marvin 26.1 7 2026-09-18 +CPD0-1684 InChIKey PGMIWVSHZMWSSI-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +CPD0-1685 SMILE CCC(O)=NCCC[NH2+]CCCCN=C([O-])CC C13H27N3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1685 InChI InChI=1S/C13H27N3O2/c1-3-12(17)15-10-6-5-8-14-9-7-11-16-13(18)4-2/h14H,3-11H2,1-2H3,(H,15,17)(H,16,18) C13H27N3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1685 InChIKey LOGGQZPSIXJUSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1686 SMILE CO[C@@H](\C=C\C=C\C(\C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1 C30H42O7 0 Marvin 26.1 7 2026-09-18 +CPD0-1686 InChI InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1 C30H42O7 0 Marvin 26.1 7 2026-09-18 +CPD0-1686 InChIKey UZHDGDDPOPDJGM-CVOZLMQJSA-N Marvin 26.1 7 2026-09-18 +CPD0-1689 SMILE CCCCCCCCCCCC1=C(C)C(=O)c2ccccc2C1=O C22H30O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1689 InChI InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-10-11-14-18-17(2)21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-16H,3-11,14H2,1-2H3 C22H30O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1689 InChIKey ANINJZDEPNDTPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1690 SMILE NC(=[NH2+])CCCC[C@H]([NH3+])C([O-])=O C7H16N3O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1690 InChI InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/t5-/m0/s1 C7H16N3O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1690 InChIKey SILQDLDAWPQMEL-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +CPD0-1691 SMILE NC(=[NH2+])OCCC[C@H]([NH3+])C([O-])=O C6H14N3O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1691 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-12-6(8)9/h4H,1-3,7H2,(H3,8,9)(H,10,11)/p+1/t4-/m0/s1 C6H14N3O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1691 InChIKey WJGYUTHBDPPYCA-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +CPD0-1692 SMILE COC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(C)cc(C)n1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-1692 InChI InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-1692 InChIKey ZDXMLEQEMNLCQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1693 SMILE [Cl-].[Cl-].[Cl-].[Fe+3] Cl3Fe 0 Marvin 26.1 7 2026-09-18 +CPD0-1693 InChI InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3 Cl3Fe 0 Marvin 26.1 7 2026-09-18 +CPD0-1693 InChIKey RBTARNINKXHZNM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1694 SMILE [Cl-].[Cl-].[Fe++] Cl2Fe 0 Marvin 26.1 7 2026-09-18 +CPD0-1694 InChI InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2 Cl2Fe 0 Marvin 26.1 7 2026-09-18 +CPD0-1694 InChIKey NMCUIPGRVMDVDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1696 SMILE [Ni++].[O-]S([O-])(=O)=O NiO4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1696 InChI InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 NiO4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1696 InChIKey LGQLOGILCSXPEA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1699 SMILE OC1=NC(=[NH2+])[N-]C2=C1NC(C[NH2+]2)C([O-])=O C7H9N5O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1699 InChI InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H5,8,9,11,12,13,14,15) C7H9N5O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1699 InChIKey HMKIPXDLHRVIJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1700 SMILE [NH3+]C\C=C\CC([NH3+])C([O-])=O C6H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1700 InChI InChI=1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/b2-1+ C6H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1700 InChIKey XDEFUBWPXAOAME-OWOJBTEDSA-O Marvin 26.1 7 2026-09-18 +CPD0-1701 SMILE [NH3+]CCOCC([NH3+])C([O-])=O C5H13N2O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1701 InChI InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 C5H13N2O3 1 Marvin 26.1 7 2026-09-18 +CPD0-1701 InChIKey SLTGLTLBIVDQKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1708 SMILE CCCc1nc2ccc(Cl)nc2n1-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1Cc1nn[n-]n1 C29H23ClN7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1708 InChI InChI=1S/C29H23ClN7/c1-2-5-28-31-25-16-17-26(30)32-29(25)37(28)23-14-12-20(13-15-23)19-8-10-21(11-9-19)24-7-4-3-6-22(24)18-27-33-35-36-34-27/h3-4,6-17H,2,5,18H2,1H3/q-1 C29H23ClN7 -1 Marvin 26.1 7 2026-09-18 +CPD0-1708 InChIKey ROHWTLZSOZBQNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1711 SMILE [Cl-].[Hg+].OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[C]C(=N)N=C1[O-] C9H11ClHgN3O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1711 InChI InChI=1S/C9H12N3O5.ClH.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);1H;/q;;+1/p-2/t4-,6-,7-,8-;;/m1../s1 C9H11ClHgN3O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1711 InChIKey DEBWUFGKLVMZFT-WFIJOQBCSA-L Marvin 26.1 7 2026-09-18 +CPD0-1712 SMILE [Hg].OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[C]C(=N)N=C1[O-] C9H11HgN3O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1712 InChI InChI=1S/C9H12N3O5.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);/p-1/t4-,6-,7-,8-;/m1./s1 C9H11HgN3O5 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H38O5/c1-3-5-7-9-11-13-19(22)24-17-18(15-16-21)25-20(23)14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3 C20H38O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1760 InChIKey CXBRRYLSQKWDHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1761 SMILE CCCCCCCC(=O)OCC(CCCCO)OC(=O)CCCCCCC C22H42O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1761 InChI InChI=1S/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3 C22H42O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1761 InChIKey OIZUFAJVECZZKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1762 SMILE CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(C)O C20H38O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1762 InChI InChI=1S/C20H38O5/c1-4-6-8-10-12-14-19(22)24-16-18(17(3)21)25-20(23)15-13-11-9-7-5-2/h17-18,21H,4-16H2,1-3H3 C20H38O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1762 InChIKey XZRNOEJHMMUVPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1763 SMILE CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(C)(C)O C21H40O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1763 InChI InChI=1S/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3 C21H40O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1763 InChIKey KRHZSXCZZKOXLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1807 SMILE CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C([O-])=N C19H34NO5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1807 InChI InChI=1S/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23)/p-1 C19H34NO5 -1 Marvin 26.1 7 2026-09-18 +CPD0-1807 InChIKey SQCGUQKRQFIHJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1808 SMILE CCCCCCCC([O-])=NCC(CO)OC(=O)CCCCCCC C19H36NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1808 InChI InChI=1S/C19H37NO4/c1-3-5-7-9-11-13-18(22)20-15-17(16-21)24-19(23)14-12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22)/p-1 C19H36NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-1808 InChIKey KGDBSAYTYOBZHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1809 SMILE CCCCCCCCSCC(CO)SCCCCCCCC C19H40OS2 0 Marvin 26.1 7 2026-09-18 +CPD0-1809 InChI InChI=1S/C19H40OS2/c1-3-5-7-9-11-13-15-21-18-19(17-20)22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 C19H40OS2 0 Marvin 26.1 7 2026-09-18 +CPD0-1809 InChIKey QFABSLRCNMGQBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-181 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-181 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-181 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +CPD0-1810 SMILE CCCCCCCCOCC(CO)OCCCCCCCC C19H40O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1810 InChI InChI=1S/C19H40O3/c1-3-5-7-9-11-13-15-21-18-19(17-20)22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 C19H40O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1810 InChIKey QWHKYVBQPAUEPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1811 SMILE CCCCCCCCCCCCCCCC(=O)OCCO C18H36O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1811 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3 C18H36O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1811 InChIKey BXCRLBBIZJSWNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1812 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO C21H40O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1812 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1812 InChIKey UPWGQKDVAURUGE-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 +CPD0-1815 SMILE CCCCCCCC(=O)OCC(O)OC(=O)CCCCCCC C18H34O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1815 InChI InChI=1S/C18H34O5/c1-3-5-7-9-11-13-16(19)22-15-18(21)23-17(20)14-12-10-8-6-4-2/h18,21H,3-15H2,1-2H3 C18H34O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1815 InChIKey LMTGVXSPSZPIKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1816 SMILE CCCCCCCCC(=O)OC(C)C(O)OC(=O)CCCCCCC C20H38O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1816 InChI InChI=1S/C20H38O5/c1-4-6-8-10-12-14-15-18(21)24-17(3)20(23)25-19(22)16-13-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3 C20H38O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1816 InChIKey SRFVRYYBZCVQMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1882 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1882 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1882 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-18 +CPD0-1883 SMILE Nc1ncnc2[n+](c[n-]c12)[C@@H]1O[C@H](COS(=O)(=O)N=C([O-])[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N7O9S -1 Marvin 26.1 7 2026-09-18 +CPD0-1883 InChI InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H4,17,18,19,21,23,24,27)/p-1/t6-,7+,10+,11+,15+/m0/s1 C15H20N7O9S -1 Marvin 26.1 7 2026-09-18 +CPD0-1883 InChIKey ZDPWSHFIPNEQJK-WERHYGNASA-M Marvin 26.1 7 2026-09-18 +CPD0-1884 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C16H22N6O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-1884 InChI InChI=1S/C16H23N6O9P/c17-7(1-2-10(24)25)8(23)4-32(28,29)30-3-9-12(26)13(27)16(31-9)22-6-21-11-14(18)19-5-20-15(11)22/h5-7,9,12-13,16,26-27H,1-4,17H2,(H,24,25)(H,28,29)(H2,18,19,20)/p-1/t7-,9+,12+,13+,16+/m0/s1 C16H22N6O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-1884 InChIKey XONBYASEUCHRHI-SWHQBSNRSA-M Marvin 26.1 7 2026-09-18 +CPD0-1885 SMILE OCCSSCCO C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1885 InChI InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +CPD0-1885 InChIKey KYNFOMQIXZUKRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1888 SMILE CC(=O)N[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C([*])=O C14H23N2O11S 0 Marvin 26.1 7 2026-09-18 +CPD0-1889 SMILE CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C18H27N6O15P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-1889 InChI InChI=1S/C18H31N6O15P3/c1-4-20-16(27)13(26)18(2,3)6-36-42(33,34)39-41(31,32)35-5-9-12(38-40(28,29)30)11(25)17(37-9)24-8-23-10-14(19)21-7-22-15(10)24/h7-9,11-13,17,25-26H,4-6H2,1-3H3,(H,20,27)(H,31,32)(H,33,34)(H2,19,21,22)(H2,28,29,30)/p-4/t9-,11-,12-,13+,17-/m1/s1 C18H27N6O15P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-1889 InChIKey DSYZMEXSGCGBHR-DDYRZRJDSA-J Marvin 26.1 7 2026-09-18 +CPD0-1891 SMILE CC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC=O C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1891 InChI InChI=1S/C10H17N3O5/c1-6(9(16)12-4-5-14)13-8(15)3-2-7(11)10(17)18/h5-7H,2-4,11H2,1H3,(H,12,16)(H,13,15)(H,17,18)/p-2 C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1891 InChIKey WHCOESQZMYXDSU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1898 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1898 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1898 InChIKey DRDCJEIZVLVWNC-ABVWGUQPSA-K Marvin 26.1 7 2026-09-18 +CPD0-1899 SMILE CC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C22H28N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-1899 InChI InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/p-2/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H28N6O14P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-1899 InChIKey CIWXCGUGRDQCHH-RBEMOOQDSA-L Marvin 26.1 7 2026-09-18 +CPD0-1900 SMILE [NH3+]C(Cc1ccc(F)cc1)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1900 InChI InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1900 InChIKey XWHHYOYVRVGJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1901 SMILE [NH3+]C(Cc1ccccc1F)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1901 InChI InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1901 InChIKey NYCRCTMDYITATC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1902 SMILE Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1902 InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1902 InChIKey CCBICDLNWJRFPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1905 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-1905 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-1905 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 +CPD0-1906 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=O C14H21N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1906 InChI InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/p-2/b5-4+/t9-,10-/m0/s1 C14H21N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1906 InChIKey WMRULULWXGOKDR-AWAZDUCLSA-L Marvin 26.1 7 2026-09-18 +CPD0-1907 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C([O-])=O C14H23N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1907 InChI InChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/p-1/b6-5+/t9-,10-/m0/s1 C14H23N4O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-1907 InChIKey SDVKJLYNAOLHBS-QEBMPYFUSA-M Marvin 26.1 7 2026-09-18 +CPD0-1908 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])CCSC)C([O-])=O C13H19N3O6S -2 Marvin 26.1 7 2026-09-18 +CPD0-1908 InChI InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b4-3+/t8-,9-/m0/s1 C13H19N3O6S -2 Marvin 26.1 7 2026-09-18 +CPD0-1908 InChIKey HJYAHPUOQVTGHV-FBFNWGNUSA-L Marvin 26.1 7 2026-09-18 +CPD0-1909 SMILE CCC[C@H]([NH3+])C([O-])=N[C@@H](C\N=C(/[O-])\C=C\C(=O)OC)C([O-])=O C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1909 InChI InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b6-5+/t8-,9-/m0/s1 C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1909 InChIKey VPAYKVCGIALSKL-MUNZNRDXSA-L Marvin 26.1 7 2026-09-18 +CPD0-1910 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C17H19N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1910 InChI InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/p-2/b8-7+/t12-,13-/m0/s1 C17H19N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1910 InChIKey ZDSAILYUAITBJS-FVWNJDPFSA-L Marvin 26.1 7 2026-09-18 +CPD0-1911 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1911 InChI InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b5-4+/t8-,11-/m0/s1 C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-1911 InChIKey JRYYPGRGZBRRME-DLUMPMLVSA-L Marvin 26.1 7 2026-09-18 +CPD0-1913 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C17H19N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1913 InChI InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/p-2/b7-6+/t12-,13-/m0/s1 C17H19N3O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-1913 InChIKey GHFSCLVMNYRWQP-XKZLPGLHSA-L Marvin 26.1 7 2026-09-18 +CPD0-1914 SMILE CN(CC([O-])=O)C(=O)C[NH3+] C5H10N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1914 InChI InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10) C5H10N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-1914 InChIKey VYAMLSCELQQRAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1915 SMILE CC(ON=C([O-])[C@@H]([NH3+])CCCC[NH3+])C([O-])=O C9H19N3O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1915 InChI InChI=1S/C9H19N3O4/c1-6(9(14)15)16-12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 C9H19N3O4 0 Marvin 26.1 7 2026-09-18 +CPD0-1915 InChIKey RLXDBNLUPYXJDI-MLWJPKLSSA-N Marvin 26.1 7 2026-09-18 +CPD0-1916 SMILE CC([NH3+])C([O-])=NC(Sc1ccccc1)C([O-])=O C11H13N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1916 InChI InChI=1S/C11H14N2O3S/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/p-1 C11H13N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1916 InChIKey LKRSOYOILMFPEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1918 SMILE O.O.O.[SbH3++].[SbH3++].O[As](O)[O-] AsH6O6Sb2 3 Marvin 26.1 7 2026-09-18 +CPD0-1918 InChI InChI=1S/AsH2O3.3H2O.2Sb.6H/c2-1(3)4;;;;;;;;;;;/h2-3H;3*1H2;;;;;;;;/q-1;;;;2*+2;;;;;; AsH6O6Sb2 3 Marvin 26.1 7 2026-09-18 +CPD0-1918 InChIKey FPKZPUQQBSVUTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1919 SMILE O.O.O.O.O.O.[SbH4+].[SbH4+].[SbH4+] H6O6Sb3 3 Marvin 26.1 7 2026-09-18 +CPD0-1919 InChI InChI=1S/6H2O.3Sb.6H/h6*1H2;;;;;;;;;/q;;;;;;3*+1;;;;;; H6O6Sb3 3 Marvin 26.1 7 2026-09-18 +CPD0-1919 InChIKey MJNQMKWZINHYPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1920 SMILE O.[Sb+3].O[As](O)O[As](O)[O-] As2H5O6Sb 2 Marvin 26.1 7 2026-09-18 +CPD0-1920 InChI InChI=1S/As2H3O5.H2O.Sb/c3-1(4)7-2(5)6;;/h3-5H;1H2;/q-1;;+3 As2H5O6Sb 2 Marvin 26.1 7 2026-09-18 +CPD0-1920 InChIKey BMRQBJWBISIOCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1921 SMILE CCC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C12H18N3O10P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1922 SMILE CCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C13H18N5O9P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1923 SMILE NC1=[N+](CCO)C(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H16N3O11P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1924 SMILE NC1=[N+](CCCO)C(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C12H18N3O11P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1925 SMILE OCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O10P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1926 SMILE OCCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C13H18N5O10P2 -1 Marvin 26.1 7 2026-09-18 +CPD0-1927 SMILE c1cn2cnc3[nH]cnc3c2n1 C7H5N5 0 Marvin 26.1 7 2026-09-18 +CPD0-1927 InChI InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10) C7H5N5 0 Marvin 26.1 7 2026-09-18 +CPD0-1927 InChIKey OGVOXGPIHFKUGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1928 SMILE C1CN2C=Nc3[nH]cnc3C2=N1 C7H7N5 0 Marvin 26.1 7 2026-09-18 +CPD0-1928 InChI InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) C7H7N5 0 Marvin 26.1 7 2026-09-18 +CPD0-1928 InChIKey DFUOEJCUBHIKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1929 SMILE CCN1C(N)=CC=NC1=O C6H9N3O 0 Marvin 26.1 7 2026-09-18 +CPD0-1929 InChI InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3 C6H9N3O 0 Marvin 26.1 7 2026-09-18 +CPD0-1929 InChIKey BOJJYWPYGHMXDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1930 SMILE CN1C([O-])=[NH+]C=C(C)C1=O C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1930 InChI InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10) C6H8N2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-1930 InChIKey IIDONYMEGWHGRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1931 SMILE Oc1nccc2nccn12 C6H5N3O 0 Marvin 26.1 7 2026-09-18 +CPD0-1931 InChI InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10) C6H5N3O 0 Marvin 26.1 7 2026-09-18 +CPD0-1931 InChIKey GICKXGZWALFYHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1932 SMILE CN1C(=N)Nc2[nH]cnc2C1=O C6H7N5O 0 Marvin 26.1 7 2026-09-18 +CPD0-1932 InChI InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) C6H7N5O 0 Marvin 26.1 7 2026-09-18 +CPD0-1932 InChIKey RFLVMTUMFYRZCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1936 SMILE OC[C@H]1OC(O)[C@H](O)C[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1936 InChI InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD0-1936 InChIKey RJDIFQMDPPUATQ-JMSAOHGTSA-N Marvin 26.1 7 2026-09-18 +CPD0-1937 SMILE CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO C7H14O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1937 InChI InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 +CPD0-1937 InChIKey RMTFNDVZYPHUEF-XZBKPIIZSA-N Marvin 26.1 7 2026-09-18 +CPD0-1938 SMILE CCN1C2=CC(=[NH2+])C=CC2=C2C=CC(N)=CC2=C1c1ccccc1 C21H20N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1938 InChI InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1 C21H20N3 1 Marvin 26.1 7 2026-09-18 +CPD0-1938 InChIKey QTANTQQOYSUMLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1939 SMILE CCOc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CC[NH+](C)CC1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 +CPD0-1939 InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 +CPD0-1939 InChIKey PRDFBSVERLRRMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1940 SMILE CS(=O)(=O)CCC([NH3+])C([O-])=O C5H11NO4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1940 InChI InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO4S 0 Marvin 26.1 7 2026-09-18 +CPD0-1940 InChIKey UCUNFLYVYCGDHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1941 SMILE C[NH+](C)CC([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1941 InChI InChI=1S/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 +CPD0-1941 InChIKey KEZRWUUMKVVUPT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-1942 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1942 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1942 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +CPD0-1944 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1944 InChI InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-2/t3-,4+/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-1944 InChIKey XAEWTDMGFGHWFK-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 +CPD0-1945 SMILE CC([NH3+])C([O-])=NC(CCC([O-])=O)C([O-])=N C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD0-1945 InChI InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/p-2 C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 +CPD0-1945 InChIKey NKUHWWPUOXOIIR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1946 SMILE CSCCC(N=C([O-])C(C)[NH3+])C([O-])=O C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1946 InChI InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-1946 InChIKey FSHURBQASBLAPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1947 SMILE OP([O-])(=O)NP([O-])([O-])=O H2NO6P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1947 InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)/p-3 H2NO6P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-1947 InChIKey GNGSOPFGGKKDQP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-1948 SMILE Cc1ccc(N)cc1.[O-]P([O-])(=O)c1c[nH]c2ccc(Br)c(Cl)c12 C15H13BrClN2O3P -2 Marvin 26.1 7 2026-09-18 +CPD0-1948 InChI InChI=1S/C8H6BrClNO3P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3/p-2 C15H13BrClN2O3P -2 Marvin 26.1 7 2026-09-18 +CPD0-1948 InChIKey HHPDZBQWWBSKNL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-1950 SMILE CCCC([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1950 InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1950 InChIKey SNDPXSYFESPGGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1951 SMILE OCC(O)CS C3H8O2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1951 InChI InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 C3H8O2S 0 Marvin 26.1 7 2026-09-18 +CPD0-1951 InChIKey PJUIMOJAAPLTRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1952 SMILE CC[C@@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1952 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1952 InChIKey QWCKQJZIFLGMSD-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +CPD0-1953 SMILE OCC(O)CCl C3H7ClO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1953 InChI InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 C3H7ClO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1953 InChIKey SSZWWUDQMAHNAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1957 SMILE [O-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O C10H8NO5S -1 Marvin 26.1 7 2026-09-18 +CPD0-1957 InChI InChI=1S/C10H9NO5S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16/h1-4H,5-6H2,(H,14,15,16)/p-1 C10H8NO5S -1 Marvin 26.1 7 2026-09-18 +CPD0-1957 InChIKey GSLVEXPADWBUAC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1958 SMILE [O-]S(=O)(=O)CCCN1CCOCC1 C7H14NO4S -1 Marvin 26.1 7 2026-09-18 +CPD0-1958 InChI InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1 C7H14NO4S -1 Marvin 26.1 7 2026-09-18 +CPD0-1958 InChIKey DVLFYONBTKHTER-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-1959 SMILE CS(=O)CCC([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +CPD0-1959 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO3S 0 Marvin 26.1 7 2026-09-18 +CPD0-1959 InChIKey QEFRNWWLZKMPFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1961 SMILE C[N+]1([O-])CCOCC1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1961 InChI InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-1961 InChIKey LFTLOKWAGJYHHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-1963 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C40H56N10O25P2 -10 Marvin 26.1 7 2026-09-18 +CPD0-1963 InChI InChI=1S/C40H66N10O25P2/c1-16(32(58)45-18(3)38(63)64)44-35(61)21(8-6-7-12-41)48-36(62)22(9-10-25(42)53)47-33(59)17(2)43-34(60)19(4)71-31-27(46-20(5)52)39(73-23(14-51)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)50-13-11-26(54)49-40(50)65/h11,13,16-19,21-24,27-31,37,39,51,55-57H,6-10,12,14-15,41H2,1-5H3,(H2,42,53)(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,59)(H,48,62)(H,63,64)(H,66,67)(H,68,69)(H,49,54,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1 C40H56N10O25P2 -10 Marvin 26.1 7 2026-09-18 +CPD0-1963 InChIKey PWWCMVQDKUUTAE-RSDQZFLNSA-D Marvin 26.1 7 2026-09-18 +CPD0-1965 SMILE C[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C16H24N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD0-1965 InChI InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/p-4/t9-,10-,13+/m1/s1 C16H24N4O6 -4 Marvin 26.1 7 2026-09-18 +CPD0-1965 InChIKey VIHGYLJIMMKSBR-BREBYQMCSA-J Marvin 26.1 7 2026-09-18 +CPD0-1966 SMILE CC(OC(=O)[C@@H](C)N=C([O-])[C@H](CCCCN=C(C)O)N=C(C)[O-])C([O-])=O C16H24N3O7 -3 Marvin 26.1 7 2026-09-18 +CPD0-1966 InChI InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/p-3/t9-,10?,13+/m1/s1 C16H24N3O7 -3 Marvin 26.1 7 2026-09-18 +CPD0-1966 InChIKey LOEWINUIHJAOMZ-IGQDVTDXSA-K Marvin 26.1 7 2026-09-18 +CPD0-2009 SMILE [Mo+6] Mo 6 Marvin 26.1 7 2026-09-18 +CPD0-2009 InChI InChI=1S/Mo/q+6 Mo 6 Marvin 26.1 7 2026-09-18 +CPD0-2009 InChIKey HCNGUXXTNNIKCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2010 SMILE [V+5] V 5 Marvin 26.1 7 2026-09-18 +CPD0-2010 InChI InChI=1S/V/q+5 V 5 Marvin 26.1 7 2026-09-18 +CPD0-2010 InChIKey DIMMBYOINZRKMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2011 SMILE O=Cc1ccccn1 C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2011 InChI InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2011 InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2012 SMILE Cc1cccc[n+]1[O-] C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2012 InChI InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2012 InChIKey CFZKDDTWZYUZKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2013 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CN(O)C2=N C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2013 InChI InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10-11,16-19H,1H2/t4-,6-,7-,10-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2013 InChIKey QHFLZHVITNUFMV-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD0-2015 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2015 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2015 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD0-2016 SMILE CC([O-])=NC(Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2016 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2016 InChIKey KBOJOGQFRVVWBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2017 SMILE CC(O)=NC(CCCNC(N)=[NH2+])C([O-])=O C8H16N4O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2017 InChI InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) C8H16N4O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2017 InChIKey SNEIUMQYRCDYCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2018 SMILE CC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-18 +CPD0-2018 InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-18 +CPD0-2018 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2019 SMILE OC[C@@H](O)C1O[C@@H](C[C@@H](O)[C@H]1O)C([O-])=O C8H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-2019 InChI InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/p-1/t3-,4-,5+,6-,7?/m1/s1 C8H13O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-2019 InChIKey ANWKOKWAJKGXFO-WLDMJGECSA-M Marvin 26.1 7 2026-09-18 +CPD0-2020 SMILE [O-]P([O-])(=O)OP([O-])(=O)OCC1=CN=C([N-]C1=[NH2+])C(F)(F)F C6H5F3N3O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2020 InChI InChI=1S/C6H7F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H4-,10,11,12,13,14,15,16,17)/q-1/p-2 C6H5F3N3O7P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2020 InChIKey ZAZGFOBEAMGPBH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2021 SMILE COC1=[NH+]C=C(COP([O-])(=O)OP([O-])([O-])=O)C(=N)[N-]1 C6H8N3O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2021 InChI InChI=1S/C6H10N3O8P2/c1-15-6-8-2-4(5(7)9-6)3-16-19(13,14)17-18(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O8P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2021 InChIKey FNKPDQGYHVEKHR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2022 SMILE COC1=[NH+]C=C(C[n+]2csc(CCOP([O-])(=O)OP(O)([O-])=O)c2C)C(=N)[N-]1 C12H17N4O8P2S -1 Marvin 26.1 7 2026-09-18 +CPD0-2022 InChI InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O8P2S -1 Marvin 26.1 7 2026-09-18 +CPD0-2022 InChIKey PWBCVHDHRGCQHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2023 SMILE CSC(CC([NH3+])C([O-])=O)C([O-])=O C6H10NO4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2023 InChI InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1 C6H10NO4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2023 InChIKey LBNSWLUTRJJRJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2026 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)C[C@H]1O C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD0-2026 InChI InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,10+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +CPD0-2026 InChIKey XKFCKNDXVMFENB-BAJZRUMYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2028 SMILE Clc1ccc(cc1)C(=O)C=O C8H5ClO2 0 Marvin 26.1 7 2026-09-18 +CPD0-2028 InChI InChI=1S/C8H5ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H C8H5ClO2 0 Marvin 26.1 7 2026-09-18 +CPD0-2028 InChIKey XVVGBFGMWMOBLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2029 SMILE CC1(C)C(O)OC(=O)C1=O C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2029 InChI InChI=1S/C6H8O4/c1-6(2)3(7)4(8)10-5(6)9/h5,9H,1-2H3 C6H8O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2029 InChIKey GVGXGZKBPYMXEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2030 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD0-2030 InChI InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +CPD0-2030 InChIKey ZWZWYGMENQVNFU-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 +CPD0-2032 SMILE OC(COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 +CPD0-2032 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-18 +CPD0-2032 InChIKey LXJXRIRHZLFYRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2036 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C14H17N3O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2038 SMILE [O-]C(=O)\C=C(/F)C([O-])=O C4HFO4 -2 Marvin 26.1 7 2026-09-18 +CPD0-2038 InChI InChI=1S/C4H3FO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/p-2/b2-1- C4HFO4 -2 Marvin 26.1 7 2026-09-18 +CPD0-2038 InChIKey OISKHJXTRQPMQT-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +CPD0-2039 SMILE O.O.O.[Sb+3] H6O3Sb 3 Marvin 26.1 7 2026-09-18 +CPD0-2039 InChI InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3 H6O3Sb 3 Marvin 26.1 7 2026-09-18 +CPD0-2039 InChIKey SZOADBKOANDULT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2040 SMILE O[As](O)[O-] AsH2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2040 InChI InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 AsH2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2040 InChIKey AQLMHYSWFMLWBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2041 SMILE OP([O-])(=O)NP([O-])([O-])=O H2NO6P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2041 InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)/p-3 H2NO6P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2041 InChIKey GNGSOPFGGKKDQP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +CPD0-2045 SMILE CN1C(CNc2ccc(cc2)C(=O)NC(CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-2045 InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-2045 InChIKey KTJCIUKLZKCUNR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2049 SMILE C[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2049 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2049 InChIKey QZNPNKJXABGCRC-PYWDMBMJSA-N Marvin 26.1 7 2026-09-18 +CPD0-2050 SMILE CC(O)C(O)C1CNC2=[NH+]C(N)=CC(=O)C2=N1 C10H15N4O3 1 Marvin 26.1 7 2026-09-18 +CPD0-2050 InChI InChI=1S/C10H14N4O3/c1-4(15)9(17)5-3-12-10-8(13-5)6(16)2-7(11)14-10/h2,4-5,9,15,17H,3,11H2,1H3,(H,12,14)/p+1 C10H15N4O3 1 Marvin 26.1 7 2026-09-18 +CPD0-2050 InChIKey VOLPPYIYCGCKBU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2051 SMILE OC[C@@H](O)[C@@H](O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2051 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,15-17H,1-2H2,(H3,10,11,13,14,18)/t3?,4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2051 InChIKey OQQBPBZWMGTIFN-DUXHBQLLSA-N Marvin 26.1 7 2026-09-18 +CPD0-2053 SMILE CCOC(=O)C(C)=O C5H8O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2053 InChI InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 C5H8O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2053 InChIKey XXRCUYVCPSWGCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2054 SMILE CCSCC(=O)CC([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2054 InChI InChI=1S/C6H10O3S/c1-2-10-4-5(7)3-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2054 InChIKey JAIDCXNRJUFBSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2055 SMILE Oc1ccc(cc1)C1[NH+]=C([O-])N=C1[O-] C9H7N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2055 InChI InChI=1S/C9H8N2O3/c12-6-3-1-5(2-4-6)7-8(13)11-9(14)10-7/h1-4,7,12H,(H2,10,11,13,14)/p-1 C9H7N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2055 InChIKey UMTNMIARZPDSDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2056 SMILE C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +CPD0-2056 InChI InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 +CPD0-2056 InChIKey RPVCUZZJCXVVDW-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +CPD0-2057 SMILE C[C@H]([C@H](O)CO)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C10H15N5O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2057 InChI InChI=1S/C10H15N5O3/c1-4(6(17)3-16)5-2-12-8-7(13-5)9(18)15-10(11)14-8/h4,6,16-17H,2-3H2,1H3,(H4,11,12,14,15,18)/t4-,6+/m0/s1 C10H15N5O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2057 InChIKey QZOJYMPLANTYKQ-UJURSFKZSA-N Marvin 26.1 7 2026-09-18 +CPD0-2058 SMILE OCc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H11NO5 -2 Marvin 26.1 7 2026-09-18 +CPD0-2058 InChI InChI=1S/C10H13NO5/c12-5-8-7(3-10(15)16)6(4-11-8)1-2-9(13)14/h4,11-12H,1-3,5H2,(H,13,14)(H,15,16)/p-2 C10H11NO5 -2 Marvin 26.1 7 2026-09-18 +CPD0-2058 InChIKey ZQZFCNFBJDTDFY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2059 SMILE Oc1ccc(C([O-])=O)c(O)c1O C7H5O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2059 InChI InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 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IFBHRQDFSNCLOZ-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-18 +CPD0-2064 SMILE CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2064 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2064 InChIKey PLWDMWAXENHPLY-PDBSFCERSA-M Marvin 26.1 7 2026-09-18 +CPD0-2065 SMILE CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C([O-])=O C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2065 InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16+,17-/m0/s1 C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2065 InChIKey GBXSMTUPTTWBMN-UAGQMJEPSA-M Marvin 26.1 7 2026-09-18 +CPD0-2066 SMILE Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2066 InChI InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-2/t11-,13-,16-/m1/s1 C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2066 InChIKey OLVCFLKTBJRLHI-AXAPSJFSSA-L Marvin 26.1 7 2026-09-18 +CPD0-2067 SMILE C[C@H](CS)C(=O)N1CCC[C@H]1C([O-])=O C9H14NO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2067 InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7+/m1/s1 C9H14NO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2067 InChIKey FAKRSMQSSFJEIM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 +CPD0-2068 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2068 InChI InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2068 InChIKey RDLPVSKMFDYCOR-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +CPD0-2069 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD0-2069 InChI InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/p-3/b19-9-/t10-,14-/m1/s1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-18 +CPD0-2069 InChIKey JFPVXVDWJQMJEE-IZRZKJBUSA-K Marvin 26.1 7 2026-09-18 +CPD0-2070 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C16H16N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2070 InChI InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1 C16H16N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2070 InChIKey BOEGTKLJZSQCCD-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 +CPD0-2071 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)P(O)([O-])=O C5H12N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD0-2071 InChI InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/p-1/t3-,4+/m0/s1 C5H12N2O4P -1 Marvin 26.1 7 2026-09-18 +CPD0-2071 InChIKey BHAYDBSYOBONRV-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 +CPD0-2072 SMILE CC1=C(CC([O-])=O)C(=O)Oc2cc(NCCCC[C@H]([NH2+]C(=C)CC[NH3+])C([O-])=O)ccc12 C22H29N3O6 0 Marvin 26.1 7 2026-09-18 +CPD0-2072 InChI InChI=1S/C22H29N3O6/c1-13(8-9-23)25-18(21(28)29)5-3-4-10-24-15-6-7-16-14(2)17(12-20(26)27)22(30)31-19(16)11-15/h6-7,11,18,24-25H,1,3-5,8-10,12,23H2,2H3,(H,26,27)(H,28,29)/t18-/m0/s1 C22H29N3O6 0 Marvin 26.1 7 2026-09-18 +CPD0-2072 InChIKey WJCCUTGGAHHSGY-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 +CPD0-2073 SMILE [NH3+][C@@H](CCCCN=C([O-])OCc1ccc(cc1)[N+]([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C19H25N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-2073 InChI InChI=1S/C19H26N4O7/c20-15(17(24)22-11-3-5-16(22)18(25)26)4-1-2-10-21-19(27)30-12-13-6-8-14(9-7-13)23(28)29/h6-9,15-16H,1-5,10-12,20H2,(H,21,27)(H,25,26)/p-1/t15-,16-/m0/s1 C19H25N4O7 -1 Marvin 26.1 7 2026-09-18 +CPD0-2073 InChIKey GVGIRMXNFKCASG-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 +CPD0-2074 SMILE CCCCCCS([O-])(=O)=O C6H13O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2074 InChI InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1 C6H13O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2074 InChIKey FYAQQULBLMNGAH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2075 SMILE CCCCCS([O-])(=O)=O C5H11O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2075 InChI InChI=1S/C5H12O3S/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1 C5H11O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2075 InChIKey RJQRCOMHVBLQIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2076 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)N1C=CC(=O)NC1=O C14H16N2O16P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2077 SMILE CC([NH3+])(CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2077 InChI InChI=1S/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2077 InChIKey QHSCIWIRXWFIGH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2079 SMILE [NH3+][C@H](C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2079 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2?/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2079 InChIKey YYLQUHNPNCGKJQ-ZILXKATJSA-M Marvin 26.1 7 2026-09-18 +CPD0-2080 SMILE O[C@@H]1[C@H](O)[C@H](O[C@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-2080 InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m0/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +CPD0-2080 InChIKey DJJCXFVJDGTHFX-PSQAKQOGSA-K Marvin 26.1 7 2026-09-18 +CPD0-2081 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 +CPD0-2081 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 +CPD0-2081 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +CPD0-2082 SMILE [O-]C(=O)c1ccc[n+]([O-])c1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2082 InChI InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2082 InChIKey FJCFFCXMEXZEIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2083 SMILE [O-]C(=N)c1ccc[n+]([O-])c1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2083 InChI InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)/p-1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2083 InChIKey USSFUVKEHXDAPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2084 SMILE Cc1ccc[n+]([O-])c1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2084 InChI InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2084 InChIKey DMGGLIWGZFZLIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2085 SMILE Cc1cc[n+]([O-])cc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2085 InChI InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 C6H7NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2085 InChIKey IWYYIZOHWPCALJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2086 SMILE Nc1ncnc2n(c[n+]([O-])c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2086 InChI InChI=1S/C10H13N5O5/c11-8-5-9(13-2-12-8)14(3-15(5)19)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2086 InChIKey BPNBKNXDHVOEJJ-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 +CPD0-2087 SMILE [O-][n+]1ccccc1 C5H5NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2087 InChI InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H C5H5NO 0 Marvin 26.1 7 2026-09-18 +CPD0-2087 InChIKey ILVXOBCQQYKLDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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+CPD0-2101 SMILE OC[C@H](O)[C@@H](O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2101 InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2101 InChIKey XHIXPVCTDRNTTC-YQVKZWHSSA-N Marvin 26.1 7 2026-09-18 +CPD0-2102 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OC(O)CCC([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C16H22N4O10P2S -2 Marvin 26.1 7 2026-09-18 +CPD0-2102 InChI InChI=1S/C16H24N4O10P2S/c1-10-13(33-9-20(10)8-12-7-18-11(2)19-16(12)17)5-6-28-31(24,25)30-32(26,27)29-15(23)4-3-14(21)22/h7,9,15,23H,3-6,8H2,1-2H3,(H4-,17,18,19,21,22,24,25,26,27)/p-2 C16H22N4O10P2S -2 Marvin 26.1 7 2026-09-18 +CPD0-2102 InChIKey JUWXHVVKSHTJQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2105 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2105 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2105 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 +CPD0-2106 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2106 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2106 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-18 +CPD0-2107 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2107 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2107 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-18 +CPD0-2108 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2108 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2108 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-18 +CPD0-2109 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 +CPD0-2109 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 +CPD0-2109 InChIKey OIMACDRJUANHTJ-XPWFQUROSA-J Marvin 26.1 7 2026-09-18 +CPD0-2113 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H41O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2113 InChI InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2113 InChIKey LAYXSTYJRSVXIH-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 +CPD0-2114 SMILE [*]C(=O)NO[FeH3](ONC([*])=O)ONC([*])=O C3H6FeN3O6 0 Marvin 26.1 7 2026-09-18 +CPD0-2117 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2117 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2117 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-18 +CPD0-2120 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2120 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2120 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 +CPD0-2121 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2121 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2121 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-18 +CPD0-2122 SMILE CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H31O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2122 InChI InChI=1S/C17H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h7-8,16,18H,2-6,9-15H2,1H3,(H2,20,21,22)/p-2/b8-7-/t16-/m1/s1 C17H31O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2122 InChIKey ABWKYTQKHWCOFM-XITLMJRVSA-L Marvin 26.1 7 2026-09-18 +CPD0-2123 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2123 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2123 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +CPD0-2124 SMILE [Fe+6].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 5 Marvin 26.1 7 2026-09-18 +CPD0-2124 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+6/p-1 C25H47FeN6O8 5 Marvin 26.1 7 2026-09-18 +CPD0-2124 InChIKey GCUFYLLHEUDBJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2127 SMILE [NH3+]C(CCC(=O)CC[NH2+]CC=O)C([O-])=O C9H17N2O4 1 Marvin 26.1 7 2026-09-18 +CPD0-2127 InChI InChI=1S/C9H16N2O4/c10-8(9(14)15)2-1-7(13)3-4-11-5-6-12/h6,8,11H,1-5,10H2,(H,14,15)/p+1 C9H17N2O4 1 Marvin 26.1 7 2026-09-18 +CPD0-2127 InChIKey SSNXXAXHQSXHKM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2128 SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2128 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2128 InChIKey ASCXCKCUIAVEEV-WAMCPPDZSA-L Marvin 26.1 7 2026-09-18 +CPD0-2129 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)c2ccccc2C1O C50H74O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2129 InChI InChI=1S/C50H74O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,49-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H74O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2129 InChIKey RGINGPZIMPREDO-AENDIINCSA-N Marvin 26.1 7 2026-09-18 +CPD0-2133 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC(O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2133 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22?,23-/m1/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2133 InChIKey ZYKIFISVQNGKFE-OZAIVSQSSA-M Marvin 26.1 7 2026-09-18 +CPD0-2134 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C20H38O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2134 InChI InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/p-1/b6-5-/t18-,19+/m0/s1 C20H38O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2134 InChIKey ACWLYYNLRJOYRA-ZYHOBAKYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2135 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C103H156N6O37P2 -10 Marvin 26.1 7 2026-09-18 +CPD0-2135 InChI InChI=1S/C103H166N6O37P2/c1-55(2)31-21-32-56(3)33-22-34-57(4)35-23-36-58(5)37-24-38-59(6)39-25-40-60(7)41-26-42-61(8)43-27-44-62(9)45-28-46-63(10)47-29-48-64(11)49-30-50-65(12)51-52-133-147(129,130)146-148(131,132)145-101-81(109-73(20)117)84(120)90(75(54-111)137-101)139-100-80(108-72(19)116)86(122)93(95(144-100)97(127)128)142-103-88(124)91(77(67(14)135-103)105-69(16)113)140-98-78(106-70(17)114)83(119)89(74(53-110)136-98)138-99-79(107-71(18)115)85(121)92(94(143-99)96(125)126)141-102-87(123)82(118)76(66(13)134-102)104-68(15)112/h31,33,35,37,39,41,43,45,47,49,51,66-67,74-95,98-103,110-111,118-124H,21-30,32,34,36,38,40,42,44,46,48,50,52-54H2,1-20H3,(H,104,112)(H,105,113)(H,106,114)(H,107,115)(H,108,116)(H,109,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)/p-10/b56-33+,57-35+,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-/t66-,67-,74-,75-,76+,77+,78-,79+,80+,81-,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,98-,99-,100-,101-,102-,103-/m1/s1 C103H156N6O37P2 -10 Marvin 26.1 7 2026-09-18 +CPD0-2135 InChIKey MZJZIKXMNHVIKT-RKYRIBGOSA-D Marvin 26.1 7 2026-09-18 +CPD0-2137 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2137 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7+/t18-/m1/s1 C19H35O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2137 InChIKey GLGQZYWTNAOWHT-LKGOPFMKSA-L Marvin 26.1 7 2026-09-18 +CPD0-2138 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]%12[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]%12O)O[C@@H]%11C(O)=O)O[C@H](C)[C@@H]%10N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]9O)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C151H225N12O67P2 -15 Marvin 26.1 7 2026-09-18 +CPD0-2138 InChI 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C151H225N12O67P2 -15 Marvin 26.1 7 2026-09-18 +CPD0-2138 InChIKey FWMHOCJQWPJMQV-JQQGILLWSA-A Marvin 26.1 7 2026-09-18 +CPD0-2139 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]9[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]9O)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7N=C(C)O)[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C127H190N9O52P2 -13 Marvin 26.1 7 2026-09-18 +CPD0-2139 InChI 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C127H190N9O52P2 -13 Marvin 26.1 7 2026-09-18 +CPD0-2139 InChIKey GPIOMJJQJHAZOP-SDWVYRDESA-A Marvin 26.1 7 2026-09-18 +CPD0-2140 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2140 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2140 InChIKey HFJVKBVEKQHVTO-XZOQPEGZSA-M Marvin 26.1 7 2026-09-18 +CPD0-2143 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H40O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2143 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2143 InChIKey LUTDZDAPSDZVAL-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 +CPD0-2144 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C18H36O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2144 InChI InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+/m0/s1 C18H36O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2144 InChIKey IACXMECMZISNLR-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +CPD0-2145 SMILE CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2145 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2145 InChIKey FQQQKGAFQIIGLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2147 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2147 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2147 InChIKey RPXHXZNGZBHSMJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 +CPD0-2148 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C17H36NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2148 InChI InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1 C17H36NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2148 InChIKey IZDRGPDUDLWAGR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +CPD0-2149 SMILE CCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H38NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2149 InChI InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h7-8,18,21H,2-6,9-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H38NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2149 InChIKey RBKXDGUVZHKXHJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 +CPD0-2150 SMILE CCCCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2150 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h11-12,22,25H,2-10,13-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2150 InChIKey KQEYVJVYMHGOPL-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 +CPD0-2151 SMILE CCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2151 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h9-10,20,23H,2-8,11-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2151 InChIKey JURXBKAAUDRHQL-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 +CPD0-2152 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2152 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2152 InChIKey BBYWOYAFBUOUFP-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 +CPD0-2153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1OCC(N)(C=O)[C@H](O)[C@H]1O C61H99NO8P -1 Marvin 26.1 7 2026-09-18 +CPD0-2153 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1 C61H99NO8P -1 Marvin 26.1 7 2026-09-18 +CPD0-2153 InChIKey YYVYMEXYAGAGTM-MOVGJWTDSA-M Marvin 26.1 7 2026-09-18 +CPD0-2155 SMILE CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)[O-])C(CO)OC=C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=O C34H47N6O19 -7 Marvin 26.1 7 2026-09-18 +CPD0-2155 InChI InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)/p-7 C34H47N6O19 -7 Marvin 26.1 7 2026-09-18 +CPD0-2155 InChIKey ZWZMFRJKRXDGBE-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 +CPD0-2157 SMILE CCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H38O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2157 InChI InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H38O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2157 InChIKey JQYVZBJAEMGICC-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 +CPD0-2162 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2162 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2162 InChIKey BVJSKAUUFXBDOB-LEWJYISDSA-M Marvin 26.1 7 2026-09-18 +CPD0-2165 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2165 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2165 InChIKey DDUZNLUWXLYPCP-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 +CPD0-2167 SMILE C[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2167 InChI InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9-2/h2-8H,1H3/t2-,3-,4-,5?/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2167 InChIKey MKMRBXQLEMYZOY-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 +CPD0-2169 SMILE CCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H42O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2169 InChI InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H42O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2169 InChIKey JSKJPUCKVIJTKI-LEWJYISDSA-M Marvin 26.1 7 2026-09-18 +CPD0-2170 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C19H38NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2170 InChI InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1 C19H38NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2170 InChIKey OMFJMHRPSFBIAJ-OOFWQKGWSA-N Marvin 26.1 7 2026-09-18 +CPD0-2171 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2171 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2171 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-18 +CPD0-2172 SMILE CCCCCC\C=C\CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C22H42O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2172 InChI InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+/t20-,21+/m0/s1 C22H42O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2172 InChIKey ODSTWKSGFQDYQP-JLXVBKPDSA-M Marvin 26.1 7 2026-09-18 +CPD0-2173 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C20H40O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2173 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2173 InChIKey NHYJQQUDLXESED-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 +CPD0-2174 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2174 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2174 InChIKey NOVZJYYJYIFXJC-MZMPXXGTSA-N Marvin 26.1 7 2026-09-18 +CPD0-2175 SMILE ONC([*])=O.ONC([*])=O.ONC([*])=O C3H6N3O6 0 Marvin 26.1 7 2026-09-18 +CPD0-2177 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2177 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2177 InChIKey CKPBBEOJHAPPBT-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 +CPD0-2178 SMILE CCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C17H36NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2178 InChI InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)25-16(14-19)15-24-26(21,22)23-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1 C17H36NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2178 InChIKey NPAZKTOOMVQLIH-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +CPD0-2179 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CCCCCC C43H77O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2182 SMILE [O-]C(=O)CNOC[C@@H]1CCC[NH2+]1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2182 InChI InChI=1S/C7H14N2O3/c10-7(11)4-9-12-5-6-2-1-3-8-6/h6,8-9H,1-5H2,(H,10,11)/t6-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 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C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2186 InChIKey QBYOCCWNZAOZTL-HQCBLXLFSA-I Marvin 26.1 7 2026-09-18 +CPD0-2189 SMILE [NH3+][C@@H]([C@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-2189 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-2189 InChIKey JBNUARFQOCGDRK-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +CPD0-2190 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-2190 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-2190 InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +CPD0-2192 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C48H92O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2192 InChI InChI=1S/C48H93O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h44-45,49H,4-43H2,1-3H3,(H,53,54)/p-1/t44-,45+/m0/s1 C48H92O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2192 InChIKey HLSZVIULNVUBQI-YWPUXERESA-M Marvin 26.1 7 2026-09-18 +CPD0-2194 SMILE CCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C42H80O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2194 InChI InChI=1S/C42H81O11P/c1-4-7-10-13-16-19-22-25-28-31-40(44)49-34-38(43)35-51-54(47,48)52-37-39(53-42(46)33-30-27-24-21-18-15-12-9-6-3)36-50-41(45)32-29-26-23-20-17-14-11-8-5-2/h38-39,43H,4-37H2,1-3H3,(H,47,48)/p-1/t38-,39+/m0/s1 C42H80O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2194 InChIKey AJCVDIXUOBZCPE-ZESVVUHVSA-M Marvin 26.1 7 2026-09-18 +CPD0-2195 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC C60H116O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2195 InChI InChI=1S/C60H117O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h56-57,61H,4-55H2,1-3H3,(H,65,66)/p-1/t56-,57+/m0/s1 C60H116O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2195 InChIKey WCMVNCVROQLVSH-JBQXKKLXSA-M Marvin 26.1 7 2026-09-18 +CPD0-2196 SMILE CC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CC C35H61O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2197 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C54H104O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2197 InChI InChI=1S/C54H105O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(56)61-46-50(55)47-63-66(59,60)64-49-51(65-54(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-62-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,55H,4-49H2,1-3H3,(H,59,60)/p-1/t50-,51+/m0/s1 C54H104O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2197 InChIKey BSAFHIMUDGXOPA-OKPYTHRESA-M Marvin 26.1 7 2026-09-18 +CPD0-2198 SMILE CCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CCCC C39H69O11P -1 Marvin 26.1 7 2026-09-18 +CPD0-2200 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C15H29O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2200 InChI InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1 C15H29O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2200 InChIKey STTKJLVEXMKLNA-CQSZACIVSA-L Marvin 26.1 7 2026-09-18 +CPD0-2202 SMILE CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC C40H74O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2202 InChI InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1/t33?,34?,35?,36?,37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2202 InChIKey OBXHKDVMOWISFV-GWHWHECRSA-M Marvin 26.1 7 2026-09-18 +CPD0-2204 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2204 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2204 InChIKey MAFRHGZTIOAXEL-WHXUGTBJSA-N Marvin 26.1 7 2026-09-18 +CPD0-2205 SMILE CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)[NH+]=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C27H40N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD0-2205 InChI InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/p-5/t19-,20-,21-/m0/s1 C27H40N9O12 -5 Marvin 26.1 7 2026-09-18 +CPD0-2205 InChIKey ZFDAUYPBCXMSBF-ACRUOGEOSA-I Marvin 26.1 7 2026-09-18 +CPD0-2207 SMILE CCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C18H36O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2207 InChI InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)27-17(13-20)15-26-28(23,24)25-14-16(21)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+/m0/s1 C18H36O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2207 InChIKey NTIFDVWQNKKARU-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 +CPD0-2208 SMILE [O-]C(=O)CCCCCCCCCCCC=C C14H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2208 InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2H,1,3-13H2,(H,15,16)/p-1 C14H25O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2208 InChIKey DIGWSCGMTNOSDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2212 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3N=C(C)[O-])C(CO)OC(O[C@H]3[C@H](CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)[C@H](N=C(C)[O-])[C@@H]3O)[C@H]2N=C(C)[O-])C([O-])=O)C([O-])=O C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 +CPD0-2212 InChI InChI=1S/C74H116N14O39/c1-26(60(104)79-29(4)69(113)114)78-65(109)37-15-12-16-41(71(117)118)88-66(110)38(14-11-13-36(75)70(115)116)87-68(112)40(18-20-48(99)100)85-62(106)28(3)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-27(2)61(105)84-39(67(111)86-37)17-19-47(97)98/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,104)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,106)(H,86,111)(H,87,112)(H,88,110)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-17/t26?,27?,28?,29?,30?,31?,36?,37?,38?,39?,40?,41?,43-,44?,45-,46?,49-,50?,51-,52-,53-,54?,55?,56-,57?,58?,59?,72?,73?,74?/m0/s1 C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 +CPD0-2212 InChIKey NWXIFLQOGBWFMT-GKHLBZSRSA-A Marvin 26.1 7 2026-09-18 +CPD0-2213 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O C120H171N24O63 -21 Marvin 26.1 7 2026-09-18 +CPD0-2213 InChI InChI=1S/C120H192N24O63/c1-40(94(163)130-46(7)106(175)176)127-103(172)61(25-19-22-58(121)109(181)182)139-73(156)31-28-64(112(187)188)142-97(166)43(4)124-100(169)49(10)194-91-79(136-55(16)153)115-193-39-72(202-115)90(91)207-118-78(135-54(15)152)85(162)87(69(36-147)199-118)204-120-81(138-57(18)155)93(196-51(12)102(171)126-45(6)99(168)144-66(114(191)192)30-33-75(158)141-63(27-21-24-60(123)111(185)186)105(174)129-42(3)96(165)132-48(9)108(179)180)89(71(38-149)201-120)206-117-77(134-53(14)151)84(161)86(68(35-146)198-117)203-119-80(137-56(17)154)92(88(70(37-148)200-119)205-116-76(133-52(13)150)83(160)82(159)67(34-145)197-116)195-50(11)101(170)125-44(5)98(167)143-65(113(189)190)29-32-74(157)140-62(26-20-23-59(122)110(183)184)104(173)128-41(2)95(164)131-47(8)107(177)178/h40-51,58-72,76-93,115-120,145-149,159-162H,19-39,121-123H2,1-18H3,(H,124,169)(H,125,170)(H,126,171)(H,127,172)(H,128,173)(H,129,174)(H,130,163)(H,131,164)(H,132,165)(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,155)(H,139,156)(H,140,157)(H,141,158)(H,142,166)(H,143,167)(H,144,168)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/p-21/t40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,115?,116+,117+,118+,119+,120+/m1/s1 C120H171N24O63 -21 Marvin 26.1 7 2026-09-18 +CPD0-2213 InChIKey AHLCCNPHADCHCC-QNKXSTNOSA-A Marvin 26.1 7 2026-09-18 +CPD0-2214 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](O[C@H]7[C@H](OC[C@H]8O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O[C@H](O[C@H]%11[C@H](OC[C@H]%12O[C@H](O[C@@H]%13[C@@H](O)[C@H](C)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO[C@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%15O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%14N=C(C)[O-])[C@@H]%13OC(C)=O)[C@H](O)[C@@H](O)[C@@H]%12O)O[C@@H]([C@H](O)CO)[C@@H]%11O)[C@@H]%10N=C(C)[O-])[C@@H]9OC(C)=O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@@H]([C@H](O)CO)[C@@H]7O)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C191H306N4O107P2 -6 Marvin 26.1 7 2026-09-18 +CPD0-2214 InChI InChI=1S/C191H312N4O107P2/c1-73(2)35-25-36-74(3)37-26-38-75(4)39-27-40-76(5)41-28-42-77(6)43-29-44-78(7)45-30-46-79(8)47-31-48-80(9)49-32-50-81(10)51-33-52-82(11)53-34-54-83(12)55-56-265-303(253,254)302-304(255,256)301-175-115(195-91(20)207)160(131(231)111(281-175)72-260-179-144(244)135(235)123(223)103(64-203)277-179)293-191-171(273-95(24)211)164(119(219)87(16)269-191)297-184-148(248)139(239)127(227)107(285-184)68-264-187-167(152(252)156(289-187)99(215)60-199)300-174-114(194-90(19)206)159(130(230)110(280-174)71-259-178-143(243)134(234)122(222)102(63-202)276-178)292-190-170(272-94(23)210)163(118(218)86(15)268-190)296-183-147(247)138(238)126(226)106(284-183)67-263-186-166(151(251)155(288-186)98(214)59-198)299-173-113(193-89(18)205)158(129(229)109(279-173)70-258-177-142(242)133(233)121(221)101(62-201)275-177)291-189-169(271-93(22)209)162(117(217)85(14)267-189)295-182-146(246)137(237)125(225)105(283-182)66-262-185-165(150(250)154(287-185)97(213)58-197)298-172-112(192-88(17)204)157(128(228)108(278-172)69-257-176-141(241)132(232)120(220)100(61-200)274-176)290-188-168(270-92(21)208)161(116(216)84(13)266-188)294-181-145(245)136(236)124(224)104(282-181)65-261-180-149(249)140(240)153(286-180)96(212)57-196/h35,37,39,41,43,45,47,49,51,53,55,84-87,96-191,196-203,212-252H,25-34,36,38,40,42,44,46,48,50,52,54,56-72H2,1-24H3,(H,192,204)(H,193,205)(H,194,206)(H,195,207)(H,253,254)(H,255,256)/p-6/b74-37+,75-39+,76-41-,77-43-,78-45-,79-47-,80-49-,81-51-,82-53-,83-55+/t84-,85-,86-,87-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137-,138-,139-,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150-,151-,152-,153-,154-,155-,156-,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176-,177-,178-,179-,180+,181+,182+,183+,184+,185+,186+,187+,188-,189-,190-,191-/m0/s1 C191H306N4O107P2 -6 Marvin 26.1 7 2026-09-18 +CPD0-2214 InChIKey RNMNOQBZUYAUDM-XVSOHMJISA-H Marvin 26.1 7 2026-09-18 +CPD0-2215 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C1O C77H124NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2215 InChI InChI=1S/C77H127NO22P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-92-101(88,89)100-102(90,91)99-75-66(78-62(14)81)72(69(85)65(49-80)95-75)97-77-74(94-63(15)82)73(67(83)61(13)93-77)98-76-71(87)70(86)68(84)64(48-79)96-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,79-80,83-87H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,81)(H,88,89)(H,90,91)/p-3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-46+ C77H124NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2215 InChIKey QZKSQRMITRSRFM-QUNHHUOXSA-K Marvin 26.1 7 2026-09-18 +CPD0-2216 SMILE CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD0-2216 InChI InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44)/t33?,34?,35?,36?,37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-18 +CPD0-2216 InChIKey FTCITDHJQWUTEF-GGTDZKDPSA-N Marvin 26.1 7 2026-09-18 +CPD0-2217 SMILE CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC C44H82O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2217 InChI InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1/t37?,38?,39?,40?,41-,42+/m0/s1 C44H82O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2217 InChIKey ACOSNNHXZDLJJE-HBLNEQHKSA-M Marvin 26.1 7 2026-09-18 +CPD0-2218 SMILE CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC C43H82NO8P 0 Marvin 26.1 7 2026-09-18 +CPD0-2218 InChI InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(45)49-35-41(36-51-53(47,48)50-32-31-44)52-43(46)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41H,3-36,44H2,1-2H3,(H,47,48)/t37?,38?,39?,40?,41-/m1/s1 C43H82NO8P 0 Marvin 26.1 7 2026-09-18 +CPD0-2218 InChIKey MSNPOXZWTBGBJR-CXZGRVSASA-N Marvin 26.1 7 2026-09-18 +CPD0-2219 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1O C83H134NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2219 InChI InChI=1S/C83H137NO27P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(97,98)111-113(99,100)110-80-68(84-63(14)87)77(71(92)66(49-86)105-80)108-83-79(104-64(15)88)78(69(90)62(13)103-83)109-82-74(95)72(93)70(91)67(106-82)50-101-81-75(96)73(94)76(107-81)65(89)48-85/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,85-86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,87)(H,97,98)(H,99,100)/p-3/b52-28+,53-30+,54-32+,55-34+,56-36+,57-38+,58-40+,59-42+,60-44+,61-46+ C83H134NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2219 InChIKey SOZYQWIVOMQYML-KIWKAZHESA-K Marvin 26.1 7 2026-09-18 +CPD0-2220 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2220 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7+/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2220 InChIKey LWSYATLSXCUNTB-AQKVLALTSA-L Marvin 26.1 7 2026-09-18 +CPD0-2223 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2223 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 +CPD0-2223 InChIKey KIHAGWUUUHJRMS-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 +CPD0-2224 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2224 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24?,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2224 InChIKey ATVGTMKWKDUCMS-KVLJZHGYSA-I Marvin 26.1 7 2026-09-18 +CPD0-2227 SMILE CCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2227 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2227 InChIKey NBCCUIHOHUKBMK-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 +CPD0-2228 SMILE CCCCCCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2228 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,22-24,28-30,34,45-46H,4-8,11-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2228 InChIKey JPIHVKICKVPFFY-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +CPD0-2229 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2229 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-2229 InChIKey UJUVFUFXJONDDC-SNZQZGEVSA-M Marvin 26.1 7 2026-09-18 +CPD0-2230 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H69O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2230 InChI InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b15-13-,16-14-/t35-,36+/m0/s1 C38H69O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2230 InChIKey PTJJTQQVMKSSOK-NWHZUZAFSA-K Marvin 26.1 7 2026-09-18 +CPD0-2231 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2231 InChI InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2231 InChIKey BKUSIKGSPSFQAC-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +CPD0-2232 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2232 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2232 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-18 +CPD0-2234 SMILE CC1=[O]~[Fe-]2345[O]C(=O)C(CC(=O)N[C@H](C(=O)[O-])CCCCN1[O]2)(CC(=O)N[C@H](C(=O)[O-])CCCCN([O]3)C(C)=[O]~4)[O]5 C22H30FeN4O13 -3 Marvin 26.1 7 2026-09-18 +CPD0-2238 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-2238 InChI InChI=1S/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)/p-10/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125+,126+,127-,130-,131-/m1/s1 C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-2238 InChIKey OCKKDDJUVZAABC-WTGYBBRTSA-D Marvin 26.1 7 2026-09-18 +CPD0-2239 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C131H228N2O63P4 -12 Marvin 26.1 7 2026-09-18 +CPD0-2239 InChI InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-12/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125+,126+,127-,130-,131-/m1/s1 C131H228N2O63P4 -12 Marvin 26.1 7 2026-09-18 +CPD0-2239 InChIKey MVYTXVAKEAWEGM-IMFBCOJGSA-B Marvin 26.1 7 2026-09-18 +CPD0-2240 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-2240 InChI 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C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-2240 InChIKey XNYUHCDJIRFEJF-NWMLCVCTSA-D Marvin 26.1 7 2026-09-18 +CPD0-2241 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)[NH+]=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C27H40FeN9O12 -2 Marvin 26.1 7 2026-09-18 +CPD0-2241 InChI InChI=1S/C27H45N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q;+3/p-5/t19-,20-,21-;/m0./s1 C27H40FeN9O12 -2 Marvin 26.1 7 2026-09-18 +CPD0-2241 InChIKey CHDKAVQXEFXPSL-OCIDDWSYSA-I Marvin 26.1 7 2026-09-18 +CPD0-2244 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2244 InChI 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C298H498N6O189P4 -14 Marvin 26.1 7 2026-09-18 +CPD0-2249 InChIKey VQHTZKNFCMWDCM-KGSGWLJYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2250 SMILE ONc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-2250 InChI InChI=1S/C10H16N5O13P3/c16-5-1-7(15-4-13-8-9(14-17)11-3-12-10(8)15)26-6(5)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-7,16-17H,1-2H2,(H,21,22)(H,23,24)(H,11,12,14)(H2,18,19,20)/p-4/t5-,6+,7+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-2250 InChIKey ZARICQQUEGTEEV-RRKCRQDMSA-J Marvin 26.1 7 2026-09-18 +CPD0-2253 SMILE CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2253 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28+,32+,33+,34-,38+/m0/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2253 InChIKey WZMAIEGYXCOYSH-SFKGBVSGSA-I Marvin 26.1 7 2026-09-18 +CPD0-2254 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H33O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2254 InChI InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 C17H33O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2254 InChIKey FAZBDRGXCKPVJU-MRXNPFEDSA-L Marvin 26.1 7 2026-09-18 +CPD0-2256 SMILE CC([NH3+])C([O-])=NC(CCCC(N=C([O-])CCC(N=C([O-])C(C)[NH3+])C([O-])=O)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +CPD0-2256 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32)/p-4 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 +CPD0-2256 InChIKey BAPAFFOXTCMVCC-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +CPD0-2257 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C139H239N2O70P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2257 InChI InChI=1S/C139H252N2O70P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(159)193-87(66-60-54-48-42-35-29-23-17-11-5)72-104(161)197-125-106(141-100(157)71-86(65-59-53-47-41-34-28-22-16-10-4)192-101(158)67-61-55-49-43-36-30-24-18-12-6)129(190-82-97-109(164)124(196-103(160)70-85(148)64-58-52-46-40-33-27-21-15-9-3)105(130(194-97)211-215(186,187)188)140-99(156)69-84(147)63-57-51-45-39-32-26-20-14-8-2)195-98(123(125)208-212(177,178)179)83-191-137(134(171)172)75-96(204-139(136(175)176)74-95(108(163)118(206-139)91(152)78-144)203-138(135(173)174)73-88(149)107(162)117(205-138)90(151)77-143)122(121(207-137)93(154)80-146)201-133-115(170)126(128(210-214(183,184)185)119(199-133)92(153)79-145)202-132-114(169)112(167)127(209-213(180,181)182)120(200-132)94(155)81-189-131-113(168)110(165)111(166)116(198-131)89(150)76-142/h84-98,105-133,142-155,162-170H,7-83H2,1-6H3,(H,140,156)(H,141,157)(H,171,172)(H,173,174)(H,175,176)(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)/p-13/t84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-,108-,109-,110+,111+,112-,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131+,132+,133-,137-,138-,139-/m1/s1 C139H239N2O70P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2257 InChIKey HKWVBDGTKAFRJF-SMOKPPPPSA-A Marvin 26.1 7 2026-09-18 +CPD0-2258 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C157H269N2O84P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2258 InChI InChI=1S/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)76-100(236-157(154(201)202)75-99(116(184)130(237-157)94(170)78-161)235-156(153(199)200)74-92(168)131(134(239-156)96(172)80-163)229-148-125(193)118(186)113(181)87(7)219-148)136(135(238-155)97(173)81-164)232-150-127(195)140(142(241-245(206,207)208)132(230-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)115(183)102(224-149)84-217-146-123(191)119(187)114(182)101(82-165)222-146)143(242-246(209,210)211)133(231-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)/p-13/t87-,88+,89+,90+,91+,92+,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120-,121-,122-,123+,124-,125+,126+,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147-,148-,149-,150+,151-,155+,156+,157+/m0/s1 C157H269N2O84P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2258 InChIKey KHKIHAMHCBLKAG-JYIDRQHKSA-A Marvin 26.1 7 2026-09-18 +CPD0-2259 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C169H289N2O94P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2259 InChI InChI=1S/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)76-102(258-169(166(219)220)75-101(121(199)138(259-169)96(184)78-173)257-168(165(217)218)74-94(182)139(142(261-168)98(186)80-175)249-158-132(210)124(202)117(195)89(7)237-158)144(143(260-167)99(187)81-176)252-161-135(213)149(152(263-267(224,225)226)140(250-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)141(251-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)118(196)103(82-177)240-156)253-163-151(128(206)120(198)105(84-179)242-163)256-159-133(211)126(204)119(197)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)/p-13/t89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130+,131-,132+,133+,134+,135-,136-,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149+,150+,151+,152+,153+,154+,155+,156+,157-,158-,159-,160-,161+,162-,163-,167+,168+,169+/m0/s1 C169H289N2O94P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2259 InChIKey UEXAUCWUYXEMND-VPWIFIFJSA-A Marvin 26.1 7 2026-09-18 +CPD0-2261 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C163H279N2O89P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2261 InChI InChI=1S/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)76-101(247-163(160(210)211)75-100(118(191)134(248-163)95(177)78-167)246-162(159(208)209)74-93(175)135(138(250-162)97(179)80-169)239-153-128(201)121(194)115(188)88(7)228-153)140(139(249-161)98(180)81-170)242-156-131(204)145(147(252-256(215,216)217)136(240-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)137(241-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)117(190)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)116(189)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)/p-13/t88-,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122-,123-,124-,125-,126+,127-,128+,129+,130+,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154-,155-,156+,157-,161+,162+,163+/m0/s1 C163H279N2O89P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2261 InChIKey XAGXJFJJOGQDDH-MSWHYDLXSA-A Marvin 26.1 7 2026-09-18 +CPD0-2262 SMILE CC([O-])=NC(CCN(O)C(=O)\C=C(/C)CCO)CC(=O)OCC\C(C)=C\C(=O)N(O)CCCC1[NH+]=C([O-])C(CCCN(O)C(=O)\C=C(\C)CCO)N=C1[O-] C35H54N6O13 -2 Marvin 26.1 7 2026-09-18 +CPD0-2262 InChI InChI=1S/C35H56N6O13/c1-23(10-16-42)19-30(45)39(51)13-5-7-28-34(49)38-29(35(50)37-28)8-6-14-40(52)31(46)21-25(3)12-18-54-33(48)22-27(36-26(4)44)9-15-41(53)32(47)20-24(2)11-17-43/h19-21,27-29,42-43,51-53H,5-18,22H2,1-4H3,(H,36,44)(H,37,50)(H,38,49)/p-2/b23-19-,24-20+,25-21+ C35H54N6O13 -2 Marvin 26.1 7 2026-09-18 +CPD0-2262 InChIKey UOAJJXLNFIOBGG-WGRRYVMGSA-L Marvin 26.1 7 2026-09-18 +CPD0-2264 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO[C@H]8OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C192H331N2O101P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2264 InChI InChI=1S/C192H344N2O101P4/c1-9-16-23-30-37-44-46-47-49-56-63-69-76-83-128(214)266-107(79-72-65-58-51-40-33-26-19-12-4)86-126(212)193-133-168(275-131(217)85-106(203)78-71-64-57-50-39-32-25-18-11-3)140(224)123(271-177(133)295-299(257,258)259)102-261-176-134(194-127(213)87-108(80-73-66-59-52-41-34-27-20-13-5)267-129(215)82-75-68-61-54-43-36-29-22-15-7)169(276-132(218)88-109(81-74-67-60-53-42-35-28-21-14-6)268-130(216)84-77-70-62-55-48-45-38-31-24-17-10-2)167(292-296(248,249)250)125(274-176)104-264-190(187(242)243)91-119(288-192(189(246)247)90-118(139(223)160(289-192)113(207)94-197)287-191(188(244)245)89-110(204)161(164(291-191)115(209)96-199)279-181-153(237)142(226)135(219)105(8)265-181)166(165(290-190)116(210)97-200)282-184-156(240)171(174(293-297(251,252)253)162(280-184)114(208)95-198)285-185-157(241)172(175(294-298(254,255)256)163(281-185)117(211)100-260-179-151(235)145(229)148(232)158(277-179)111(205)92-195)284-183-155(239)170(141(225)124(273-183)103-262-178-150(234)143(227)136(220)120(98-201)269-178)283-186-173(147(231)137(221)121(99-202)270-186)286-182-154(238)144(228)138(222)122(272-182)101-263-180-152(236)146(230)149(233)159(278-180)112(206)93-196/h105-125,133-186,195-211,219-241H,9-104H2,1-8H3,(H,193,212)(H,194,213)(H,242,243)(H,244,245)(H,246,247)(H2,248,249,250)(H2,251,252,253)(H2,254,255,256)(H2,257,258,259)/p-13/t105-,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,133+,134+,135-,136-,137+,138+,139+,140+,141+,142+,143-,144-,145-,146-,147-,148-,149-,150+,151-,152-,153+,154+,155+,156-,157-,158+,159?,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170-,171+,172+,173+,174+,175+,176+,177+,178+,179-,180-,181-,182-,183-,184+,185-,186-,190+,191+,192+/m0/s1 C192H331N2O101P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2264 InChIKey VQLWGPMXDVGIPI-NACBSPIASA-A Marvin 26.1 7 2026-09-18 +CPD0-2265 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C100H176N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-2265 InChI InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H176N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-2265 InChIKey LDKYKDQAKNLWER-RLUYZOBBSA-F Marvin 26.1 7 2026-09-18 +CPD0-2266 SMILE CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)[O-])C(CO)OC(OC2C(CO)OC(OC3C(CO)OC4OC5C(CO)OC(OC6C(CO)OC=C(N=C(C)[O-])C6OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C4N=C(C)O)C([O-])=O)C([O-])=NC(C)C([O-])=O)C(N=C(C)[O-])C5O)C(N=C(C)[O-])C2O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C111H151N21O59 -24 Marvin 26.1 7 2026-09-18 +CPD0-2266 InChI InChI=1S/C111H175N21O59/c1-38-89(155)128-60(27-30-71(149)150)101(167)131-57(98(164)119-43(6)103(170)171)23-18-24-61(106(176)177)132-92(158)41(4)117-96(162)55(21-16-19-53(112)104(172)173)129-99(165)58(25-28-69(145)146)126-90(156)39(2)116-95(161)46(9)181-88-76(125-52(15)144)111(187-82-65(33-135)183-108(73(79(82)153)122-49(12)141)189-84-64(32-134)178-37-62(120-47(10)139)81(84)179-44(7)93(159)114-38)186-68(36-138)86(88)191-109-74(123-50(13)142)80(154)83(66(34-136)184-109)188-110-75(124-51(14)143)87(85(67(35-137)185-110)190-107-72(121-48(11)140)78(152)77(151)63(31-133)182-107)180-45(8)94(160)115-40(3)91(157)127-59(26-29-70(147)148)100(166)130-56(22-17-20-54(113)105(174)175)97(163)118-42(5)102(168)169/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112-113H2,1-15H3,(H,114,159)(H,115,160)(H,116,161)(H,117,162)(H,118,163)(H,119,164)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,156)(H,127,157)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,158)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/p-24 C111H151N21O59 -24 Marvin 26.1 7 2026-09-18 +CPD0-2266 InChIKey NPJMJVATSCHTAI-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2267 SMILE CCC([NH3+])(CCC([O-])=O)C([O-])=O C7H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2267 InChI InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C7H12NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2267 InChIKey QFYBYZLHPIALCZ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +CPD0-2268 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C123H198N2O57P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-2268 InChI InChI=1S/C123H202N2O57P2/c1-59(2)29-19-30-60(3)31-20-32-61(4)33-21-34-62(5)35-22-36-63(6)37-23-38-64(7)39-24-40-65(8)41-25-42-66(9)43-26-44-67(10)45-27-46-68(11)47-28-48-69(12)49-50-163-183(155,156)182-184(157,158)181-115-85(125-73(16)131)108(93(143)83(171-115)58-160-117-100(150)95(145)89(139)79(54-129)169-117)177-123-113(167-75(18)133)110(87(137)71(14)165-123)179-120-102(152)97(147)91(141)81(173-120)56-162-121-111(104(154)106(175-121)77(135)52-127)180-114-84(124-72(15)130)107(92(142)82(170-114)57-159-116-99(149)94(144)88(138)78(53-128)168-116)176-122-112(166-74(17)132)109(86(136)70(13)164-122)178-119-101(151)96(146)90(140)80(172-119)55-161-118-103(153)98(148)105(174-118)76(134)51-126/h29,31,33,35,37,39,41,43,45,47,49,70-71,76-123,126-129,134-154H,19-28,30,32,34,36,38,40,42,44,46,48,50-58H2,1-18H3,(H,124,130)(H,125,131)(H,155,156)(H,157,158)/p-4/b60-31+,61-33+,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49+/t70-,71-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98+,99+,100+,101+,102+,103+,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118+,119+,120+,121+,122-,123-/m0/s1 C123H198N2O57P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-2268 InChIKey JLHGQTKMJCQGJD-YBCKUOELSA-J Marvin 26.1 7 2026-09-18 +CPD0-2269 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 +CPD0-2269 InChI InChI=1S/C74H120N14O41/c1-25(59(102)87-39(69(116)117)17-19-45(97)85-37(15-11-13-35(75)67(112)113)63(106)79-27(3)65(108)109)77-61(104)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)62(105)78-26(2)60(103)88-40(70(118)119)18-20-46(98)86-38(16-12-14-36(76)68(114)115)64(107)80-28(4)66(110)111/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,104)(H,78,105)(H,79,106)(H,80,107)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,102)(H,88,103)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-15/t25-,26-,27+,28+,29+,30+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,71-,72-,73-,74?/m0/s1 C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 +CPD0-2269 InChIKey ISMLKUXHUYSTPY-SQRJUPOGSA-A Marvin 26.1 7 2026-09-18 +CPD0-2270 SMILE CC(N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C3O)C2N=C(C)[O-])C([O-])=O)C([O-])=O C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 +CPD0-2270 InChI InChI=1S/C74H116N14O39/c1-26-60(104)85-40(18-20-48(99)100)68(112)87-38(66(110)79-29(4)69(113)114)15-12-16-41(71(117)118)88-62(106)28(3)78-65(109)37(14-11-13-36(75)70(115)116)86-67(111)39(17-19-47(97)98)84-61(105)27(2)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-26/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,104)(H,86,111)(H,87,112)(H,88,106)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-17 C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 +CPD0-2270 InChIKey KGQATEQHQGANJW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2271 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)C(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C([O-])=O)C(OC3OC(C(O)CO)C(OP([O-])([O-])=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP([O-])([O-])=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C([O-])=O)O[C@@H](OC[C@H]2OC(OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C176H301N2O100P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2271 InChI InChI=1S/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)/p-13/t90?,91-,92-,93-,94-,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108-,109?,110?,117-,118-,119?,120?,121?,122?,123?,124-,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151-,152-,153-,154?,155?,156?,157?,158?,159?,160-,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,174?,175?,176?/m1/s1 C176H301N2O100P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2271 InChIKey SFVRSCGTAWOHDB-JMYCZVSXSA-A Marvin 26.1 7 2026-09-18 +CPD0-2272 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C68H97N12O39 -13 Marvin 26.1 7 2026-09-18 +CPD0-2272 InChI InChI=1S/C68H110N12O39/c1-23(55(94)79-35(63(106)107)15-17-41(89)77-33(61(102)103)13-9-11-31(69)59(98)99)71-57(96)25(3)111-53-45(75-29(7)87)65(110)113-39(21-83)51(53)118-67-44(74-28(6)86)49(93)50(38(20-82)115-67)117-68-46(76-30(8)88)54(52(40(22-84)116-68)119-66-43(73-27(5)85)48(92)47(91)37(19-81)114-66)112-26(4)58(97)72-24(2)56(95)80-36(64(108)109)16-18-42(90)78-34(62(104)105)14-10-12-32(70)60(100)101/h23-26,31-40,43-54,65-68,81-84,91-93,110H,9-22,69-70H2,1-8H3,(H,71,96)(H,72,97)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,79,94)(H,80,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-13/t23-,24-,25+,26+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,65-,66-,67-,68?/m0/s1 C68H97N12O39 -13 Marvin 26.1 7 2026-09-18 +CPD0-2272 InChIKey LCEXDECLMDTYFT-ZEVGAKEDSA-A Marvin 26.1 7 2026-09-18 +CPD0-2273 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C71H107N13O40 -4 Marvin 26.1 7 2026-09-18 +CPD0-2274 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C71H101N13O40 -14 Marvin 26.1 7 2026-09-18 +CPD0-2274 InChI InChI=1S/C71H115N13O40/c1-24(57(98)83-37(66(111)112)16-18-43(93)81-35(14-10-12-33(72)63(105)106)61(102)76-26(3)62(103)104)74-59(100)27(4)116-55-47(79-31(8)91)68(115)118-41(22-87)53(55)123-70-46(78-30(7)90)51(97)52(40(21-86)120-70)122-71-48(80-32(9)92)56(54(42(23-88)121-71)124-69-45(77-29(6)89)50(96)49(95)39(20-85)119-69)117-28(5)60(101)75-25(2)58(99)84-38(67(113)114)17-19-44(94)82-36(65(109)110)15-11-13-34(73)64(107)108/h24-28,33-42,45-56,68-71,85-88,95-97,115H,10-23,72-73H2,1-9H3,(H,74,100)(H,75,101)(H,76,102)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,98)(H,84,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/p-14/t24-,25-,26+,27+,28+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,68-,69-,70-,71?/m0/s1 C71H101N13O40 -14 Marvin 26.1 7 2026-09-18 +CPD0-2274 InChIKey ZVVBQGOOWXCLIK-MEMPIACWSA-A Marvin 26.1 7 2026-09-18 +CPD0-2275 SMILE Cc1ncc(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c(C=O)c1O C18H20N6O18P4 -4 Marvin 26.1 7 2026-09-18 +CPD0-2275 InChI InChI=1S/C18H24N6O18P4/c1-8-13(26)10(3-25)9(2-20-8)4-37-43(29,30)40-45(33,34)42-46(35,36)41-44(31,32)38-5-11-14(27)15(28)18(39-11)24-7-23-12-16(19)21-6-22-17(12)24/h2-3,6-7,11,14-15,18,26-28H,4-5H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,19,21,22)/p-4/t11-,14-,15-,18-/m1/s1 C18H20N6O18P4 -4 Marvin 26.1 7 2026-09-18 +CPD0-2275 InChIKey GQWHVFNISFUGRD-XKLVTHTNSA-J Marvin 26.1 7 2026-09-18 +CPD0-2276 SMILE CCOC(=O)C[NH3+] C4H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD0-2276 InChI InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3/p+1 C4H10NO2 1 Marvin 26.1 7 2026-09-18 +CPD0-2276 InChIKey NTNZTEQNFHNYBC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2277 SMILE CC1OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC(N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C1[O-])C([O-])=O)C([O-])=O)C(N=C(C)[O-])C3O)C2N=C(C)[O-] C68H91N12O37 -15 Marvin 26.1 7 2026-09-18 +CPD0-2277 InChI InChI=1S/C68H106N12O37/c1-24-57(97)77-35(16-18-44(91)92)62(102)80-37(65(107)108)14-10-13-36(64(105)106)79-60(100)33(12-9-11-32(69)63(103)104)78-61(101)34(15-17-43(89)90)76-56(96)25(2)71-59(99)27(4)111-55-47(75-31(8)88)68(114-42(22-84)54(55)117-66-45(73-29(6)86)49(94)48(93)39(19-81)112-66)115-52-41(21-83)113-67(46(50(52)95)74-30(7)87)116-53-40(20-82)109-23-38(72-28(5)85)51(53)110-26(3)58(98)70-24/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69H2,1-8H3,(H,70,98)(H,71,99)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,102)(H,89,90)(H,91,92)(H,103,104)(H,105,106)(H,107,108)/p-15 C68H91N12O37 -15 Marvin 26.1 7 2026-09-18 +CPD0-2277 InChIKey IYFHCENFVZTZLO-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2278 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C3O)C2N=C(C)[O-])C([O-])=O)C([O-])=O C77H103N15O40 -18 Marvin 26.1 7 2026-09-18 +CPD0-2278 InChI InChI=1S/C77H121N15O40/c1-27(62(108)83-31(5)72(118)119)81-69(115)40-16-13-17-43(74(122)123)92-65(111)30(4)82-68(114)39(15-12-14-38(78)73(120)121)90-70(116)41(18-20-49(101)102)88-64(110)29(3)80-67(113)33(7)126-61-53(87-37(11)100)77(129-48(25-96)60(61)132-75-51(85-35(9)98)55(106)54(105)45(22-93)127-75)130-58-47(24-95)128-76(52(56(58)107)86-36(10)99)131-59-46(23-94)124-26-44(84-34(8)97)57(59)125-32(6)66(112)79-28(2)63(109)89-42(71(117)91-40)19-21-50(103)104/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78H2,1-11H3,(H,79,112)(H,80,113)(H,81,115)(H,82,114)(H,83,108)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,110)(H,89,109)(H,90,116)(H,91,117)(H,92,111)(H,101,102)(H,103,104)(H,118,119)(H,120,121)(H,122,123)/p-18 C77H103N15O40 -18 Marvin 26.1 7 2026-09-18 +CPD0-2278 InChIKey NQXCJQVWBSGGNW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2279 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C89H144NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2279 InChI InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-3/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46+/t63-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88+,89-/m0/s1 C89H144NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2279 InChIKey NYDKXESIKHJNQU-QMOIQEMSSA-K Marvin 26.1 7 2026-09-18 +CPD0-2280 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](O[C@H]7[C@H](OC[C@H]8O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%10N=C(C)[O-])[C@@H]9OC(C)=O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@@H]([C@H](O)CO)[C@@H]7O)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C157H252N3O82P2 -5 Marvin 26.1 7 2026-09-18 +CPD0-2280 InChI InChI=1S/C157H257N3O82P2/c1-66(2)32-22-33-67(3)34-23-35-68(4)36-24-37-69(5)38-25-39-70(6)40-26-41-71(7)42-27-43-72(8)44-28-45-73(9)46-29-47-74(10)48-30-49-75(11)50-31-51-76(12)52-53-214-243(204,205)242-244(206,207)241-145-100(160-82(18)169)134(112(187)97(226-145)65-210-148-122(197)115(190)106(181)91(59-166)223-148)235-157-142(220-85(21)172)137(103(178)79(15)217-157)238-152-125(200)118(193)109(184)94(229-152)62-213-154-139(128(203)131(232-154)88(175)56-163)240-144-99(159-81(17)168)133(111(186)96(225-144)64-209-147-121(196)114(189)105(180)90(58-165)222-147)234-156-141(219-84(20)171)136(102(177)78(14)216-156)237-151-124(199)117(192)108(183)93(228-151)61-212-153-138(127(202)130(231-153)87(174)55-162)239-143-98(158-80(16)167)132(110(185)95(224-143)63-208-146-120(195)113(188)104(179)89(57-164)221-146)233-155-140(218-83(19)170)135(101(176)77(13)215-155)236-150-123(198)116(191)107(182)92(227-150)60-211-149-126(201)119(194)129(230-149)86(173)54-161/h32,34,36,38,40,42,44,46,48,50,52,77-79,86-157,161-166,173-203H,22-31,33,35,37,39,41,43,45,47,49,51,53-65H2,1-21H3,(H,158,167)(H,159,168)(H,160,169)(H,204,205)(H,206,207)/p-5/b67-34+,68-36+,69-38-,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52+/t77-,78-,79-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146-,147-,148-,149+,150+,151+,152+,153+,154+,155-,156-,157-/m0/s1 C157H252N3O82P2 -5 Marvin 26.1 7 2026-09-18 +CPD0-2280 InChIKey MAEXVFVVTLQJBE-XTNNQTBCSA-I Marvin 26.1 7 2026-09-18 +CPD0-2281 SMILE [O-]C(=O)C[NH2+]CC#C C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-2281 InChI InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-2281 InChIKey XSJLQGMTIHCDSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2283 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C80H113N16O43 -17 Marvin 26.1 7 2026-09-18 +CPD0-2283 InChI InChI=1S/C80H130N16O43/c1-27(63(110)87-31(5)71(118)119)85-69(116)41(17-13-15-39(81)73(122)123)93-49(105)21-19-43(75(126)127)95-65(112)29(3)83-67(114)33(7)131-61-53(91-37(11)103)77(130)133-47(25-99)59(61)138-79-52(90-36(10)102)57(109)58(46(24-98)135-79)137-80-54(92-38(12)104)62(60(48(26-100)136-80)139-78-51(89-35(9)101)56(108)55(107)45(23-97)134-78)132-34(8)68(115)84-30(4)66(113)96-44(76(128)129)20-22-50(106)94-42(18-14-16-40(82)74(124)125)70(117)86-28(2)64(111)88-32(6)72(120)121/h27-34,39-48,51-62,77-80,97-100,107-109,130H,13-26,81-82H2,1-12H3,(H,83,114)(H,84,115)(H,85,116)(H,86,117)(H,87,110)(H,88,111)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,96,113)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-17/t27-,28-,29+,30+,31-,32-,33-,34-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,77+,78+,79+,80?/m1/s1 C80H113N16O43 -17 Marvin 26.1 7 2026-09-18 +CPD0-2283 InChIKey BZRDVFURLNBERY-PBUZTUFVSA-A Marvin 26.1 7 2026-09-18 +CPD0-2284 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O C26H37N5O14 -6 Marvin 26.1 7 2026-09-18 +CPD0-2284 InChI InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/p-6/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1 C26H37N5O14 -6 Marvin 26.1 7 2026-09-18 +CPD0-2284 InChIKey KGVLFEPQSVUIRC-FYQNUYSYSA-H Marvin 26.1 7 2026-09-18 +CPD0-2285 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C29H41N6O15 -7 Marvin 26.1 7 2026-09-18 +CPD0-2285 InChI InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-7/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1 C29H41N6O15 -7 Marvin 26.1 7 2026-09-18 +CPD0-2285 InChIKey OUWAMZWZTFUVMV-NPLPHQDTSA-G Marvin 26.1 7 2026-09-18 +CPD0-2287 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 +CPD0-2287 InChI InChI=1S/C74H120N14O41/c1-25(59(102)80-28(4)65(108)109)79-64(107)37(15-11-13-35(75)66(110)111)85-45(97)19-17-39(69(116)117)87-60(103)26(2)77-62(105)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)63(106)78-27(3)61(104)88-40(70(118)119)18-20-46(98)86-38(68(114)115)16-12-14-36(76)67(112)113/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,105)(H,78,106)(H,79,107)(H,80,102)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,103)(H,88,104)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-15/t25-,26+,27+,28-,29-,30-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,71+,72+,73+,74?/m1/s1 C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 +CPD0-2287 InChIKey QVYBGCQDIDCESG-HLCLQDGSSA-A Marvin 26.1 7 2026-09-18 +CPD0-2288 SMILE CC(N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C2CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C(OC4OC(CO)C(O)C(O)C4N=C(C)[O-])C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC=C(NC(C)=O)C7OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C6O)C(N=C(C)[O-])C5OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N2)C(N=C(C)[O-])C4O)C3N=C(C)[O-])C([O-])=O)C([O-])=O)C([O-])=O C111H148N21O58 -25 Marvin 26.1 7 2026-09-18 +CPD0-2288 InChI InChI=1S/C111H173N21O58/c1-38-89(155)127-59(27-30-71(149)150)102(168)130-56(99(165)118-43(6)103(169)170)22-18-24-61(106(175)176)132-93(159)42(5)117-98(164)55-21-17-23-60(105(173)174)131-92(158)41(4)116-97(163)54(20-16-19-53(112)104(171)172)128-100(166)57(25-28-69(145)146)125-90(156)39(2)114-95(161)45(8)179-87-75(123-51(14)143)110(184-67(35-137)85(87)189-107-72(120-48(11)140)78(152)77(151)63(31-133)181-107)187-83-66(34-136)183-109(74(80(83)154)122-50(13)142)190-86-68(36-138)185-111(76(124-52(15)144)88(86)180-46(9)96(162)115-40(3)91(157)126-58(101(167)129-55)26-29-70(147)148)186-82-65(33-135)182-108(73(79(82)153)121-49(12)141)188-84-64(32-134)177-37-62(119-47(10)139)81(84)178-44(7)94(160)113-38/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112H2,1-15H3,(H,113,160)(H,114,161)(H,115,162)(H,116,163)(H,117,164)(H,118,165)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,144)(H,125,156)(H,126,157)(H,127,155)(H,128,166)(H,129,167)(H,130,168)(H,131,158)(H,132,159)(H,145,146)(H,147,148)(H,149,150)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/p-25 C111H148N21O58 -25 Marvin 26.1 7 2026-09-18 +CPD0-2288 InChIKey MOAQLSSYVFCVCB-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2289 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(O)C(O)C1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2289 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+ C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2289 InChIKey ORYXFVQODWYDMG-JXWMOMLFSA-K Marvin 26.1 7 2026-09-18 +CPD0-2290 SMILE 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C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C36H57N7O18 -1 Marvin 26.1 7 2026-09-18 +CPD0-2293 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C167H291N3O92P4 -10 Marvin 26.1 7 2026-09-18 +CPD0-2293 InChI 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C167H291N3O92P4 -10 Marvin 26.1 7 2026-09-18 +CPD0-2293 InChIKey BIMZBRJXERRTKJ-IXLZYMIMSA-D Marvin 26.1 7 2026-09-18 +CPD0-2294 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO[C@H]8O[C@@H](CO)[C@@H](O[C@@H]9O[C@@H]([C@@H](O[C@H]%10O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H]([C@@H](O[C@H]%13O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@@H]([C@@H](O[C@H]%16O[C@H](C)[C@H](NC(C)=O)[C@H](O[*])[C@H]%16O)[C@H](O)[C@@H]%15NC(C)=O)C([O-])=O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@@H]%12NC(C)=O)C([O-])=O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@@H]9NC(C)=O)C([O-])=O)[C@H](O)[C@H]8NC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C234H389N11O134P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2295 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C145H249N2O74P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2295 InChI InChI=1S/C145H262N2O74P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-104(165)202-89(67-61-55-49-43-36-30-24-18-12-5)73-106(167)206-130-108(147-102(163)72-88(66-60-54-48-42-35-29-23-17-11-4)201-103(164)68-62-56-50-44-37-31-25-19-13-6)134(198-83-99-111(170)129(205-105(166)71-87(154)65-59-53-47-41-34-28-22-16-10-3)107(135(203-99)221-225(194,195)196)146-101(162)70-86(153)64-58-52-46-40-33-27-21-15-9-2)204-100(128(130)218-222(185,186)187)84-199-143(140(179)180)76-98(214-145(142(183)184)75-97(110(169)121(215-145)92(157)78-149)213-144(141(181)182)74-90(155)122(125(217-144)94(159)80-151)208-137-117(176)112(171)109(168)85(7)200-137)127(126(216-143)95(160)81-152)211-139-119(178)131(133(220-224(191,192)193)123(209-139)93(158)79-150)212-138-118(177)115(174)132(219-223(188,189)190)124(210-138)96(161)82-197-136-116(175)113(172)114(173)120(207-136)91(156)77-148/h85-100,107-139,148-161,168-178H,8-84H2,1-7H3,(H,146,162)(H,147,163)(H,179,180)(H,181,182)(H,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)(H2,194,195,196)/p-13/t85-,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,107+,108+,109-,110+,111+,112+,113-,114-,115+,116-,117+,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132-,133+,134+,135+,136-,137-,138-,139+,143+,144+,145+/m0/s1 C145H249N2O74P4 -13 Marvin 26.1 7 2026-09-18 +CPD0-2295 InChIKey VGNYIXGNBZALFJ-KBFCOCJBSA-A Marvin 26.1 7 2026-09-18 +CPD0-2296 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C2CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C(OC4OC(CO)C(O)C(O)C4N=C(C)[O-])C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC=C(N=C(C)[O-])C7OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C6O)C(N=C(C)[O-])C5OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N2)C(N=C(C)[O-])C4O)C3N=C(C)[O-])C([O-])=O)C([O-])=O)C([O-])=O C114H151N22O59 -27 Marvin 26.1 7 2026-09-18 +CPD0-2296 InChI InChI=1S/C114H178N22O59/c1-39(91(159)122-45(7)106(174)175)119-101(169)57-22-18-24-62(108(178)179)136-96(164)44(6)121-102(170)58-23-19-25-63(109(180)181)135-95(163)43(5)120-100(168)56(21-17-20-55(115)107(176)177)132-103(171)59(26-29-71(149)150)129-93(161)41(3)117-98(166)47(9)184-89-77(127-53(15)147)113(189-69(36-141)87(89)194-110-74(124-50(12)144)80(156)79(155)65(32-137)186-110)192-85-68(35-140)188-112(76(82(85)158)126-52(14)146)195-88-70(37-142)190-114(78(128-54(16)148)90(88)185-48(10)99(167)118-42(4)94(162)131-61(105(173)134-58)28-31-73(153)154)191-84-67(34-139)187-111(75(81(84)157)125-51(13)145)193-86-66(33-138)182-38-64(123-49(11)143)83(86)183-46(8)97(165)116-40(2)92(160)130-60(104(172)133-57)27-30-72(151)152/h38-48,55-63,65-70,74-90,110-114,137-142,155-158H,17-37,115H2,1-16H3,(H,116,165)(H,117,166)(H,118,167)(H,119,169)(H,120,168)(H,121,170)(H,122,159)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,148)(H,129,161)(H,130,160)(H,131,162)(H,132,171)(H,133,172)(H,134,173)(H,135,163)(H,136,164)(H,149,150)(H,151,152)(H,153,154)(H,174,175)(H,176,177)(H,178,179)(H,180,181)/p-27 C114H151N22O59 -27 Marvin 26.1 7 2026-09-18 +CPD0-2296 InChIKey UVVIMBIDZMDRCG-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 +CPD0-2298 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2298 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2298 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-18 +CPD0-2301 SMILE [I+]1c2ccccc2-c2ccccc12 C12H8I 1 Marvin 26.1 7 2026-09-18 +CPD0-2301 InChI InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1 C12H8I 1 Marvin 26.1 7 2026-09-18 +CPD0-2301 InChIKey QFXKXRXFBRLLPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2303 SMILE [O-]C(=O)c1cccc(C=O)c1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2303 InChI InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2303 InChIKey UHDNUPHSDMOGCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2306 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12 C8H15NO5 0 Marvin 26.1 7 2026-09-18 +CPD0-2306 InChI InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 C8H15NO5 0 Marvin 26.1 7 2026-09-18 +CPD0-2306 InChIKey AXTGOJVKRHFYBT-XAZAIFFQSA-N Marvin 26.1 7 2026-09-18 +CPD0-2330 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCC C38H70O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2330 InChI InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/p-1/b15-13+,16-14+/t35-,36+/m0/s1 C38H70O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2330 InChIKey GHQNERCMPIDAAU-WFDPYMBVSA-M Marvin 26.1 7 2026-09-18 +CPD0-2331 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2331 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2331 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +CPD0-2332 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)ON=C([O-])c2cccc(O)c2O)[C@@H](O)[C@H]1O C17H18N6O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2332 InChI InChI=1S/C17H19N6O10P/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-34(29,30)33-22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H,29,30)(H2,18,19,20)/p-1/t9-,12-,13-,17-/m1/s1 C17H18N6O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-2332 InChIKey LEWKVDPDYQQZGN-DMEFTLKTSA-M Marvin 26.1 7 2026-09-18 +CPD0-2336 SMILE C[n+]1ccc(cc1)-c1cc[n+](C)cc1 C12H14N2 2 Marvin 26.1 7 2026-09-18 +CPD0-2336 InChI InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2 C12H14N2 2 Marvin 26.1 7 2026-09-18 +CPD0-2336 InChIKey INFDPOAKFNIJBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2337 SMILE CC1=C(C)C(=O)c2ccccc2C1=O C12H10O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2337 InChI InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3 C12H10O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2337 InChIKey LGFDNUSAWCHVJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2338 SMILE [O-]OC(=O)\C=C/NC([O-])=[NH2+] C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2338 InChI InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/p-1/b2-1- C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2338 InChIKey AJFKXWQDHFYKFK-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +CPD0-2339 SMILE N\C=C/C([O-])=O C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2339 InChI InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C3H4NO2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2339 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 +CPD0-2340 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2340 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2340 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 +CPD0-2347 SMILE [Co+].[CH2]CCCCn1cnc2c(N)ncnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-18 +CPD0-2347 InChI InChI=1S/C62H90N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);6-7H,1-5H2,(H2,11,12,13);/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-18 +CPD0-2347 InChIKey PQKQLAHKYMLJLC-WZHZPDAFSA-L Marvin 26.1 7 2026-09-18 +CPD0-2350 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-2355 SMILE CCCCCCCC[NH2+]CCCCCCCC C16H36N 1 Marvin 26.1 7 2026-09-18 +CPD0-2355 InChI InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3/p+1 C16H36N 1 Marvin 26.1 7 2026-09-18 +CPD0-2355 InChIKey LAWOZCWGWDVVSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2356 SMILE [La+3] La 3 Marvin 26.1 7 2026-09-18 +CPD0-2356 InChI InChI=1S/La/q+3 La 3 Marvin 26.1 7 2026-09-18 +CPD0-2356 InChIKey CZMAIROVPAYCMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2357 SMILE O=Cc1ccco1 C5H4O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2357 InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H C5H4O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2357 InChIKey HYBBIBNJHNGZAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2358 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1P(O)([O-])=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-2358 InChI InChI=1S/C9H14N2O12P2/c12-4-1-5(24(16,17)18)11(9(15)10-4)8-7(14)6(13)3(23-8)2-22-25(19,20)21/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,18)(H2,19,20,21)/p-4/t3-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +CPD0-2358 InChIKey UOHNQAKDCVUDFE-YXZULKJRSA-J Marvin 26.1 7 2026-09-18 +CPD0-2359 SMILE [O-]C(=O)C1[NH+]=C([O-])NC([O-])=[NH+]1 C4H4N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2359 InChI InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1 C4H4N3O4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2359 InChIKey IRFZLMWJJPULRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2360 SMILE CC(C)c1ccccc1 C9H12 0 Marvin 26.1 7 2026-09-18 +CPD0-2360 InChI InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 C9H12 0 Marvin 26.1 7 2026-09-18 +CPD0-2360 InChIKey RWGFKTVRMDUZSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2362 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2362 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2362 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-18 +CPD0-2363 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1/CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2363 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12+/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2363 InChIKey ZQZCWPBSHHYCMM-INZOJRBRSA-H Marvin 26.1 7 2026-09-18 +CPD0-2364 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2364 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/b4-3-/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2364 InChIKey IFFFDKYRRUVOFP-KIOIQADTSA-H Marvin 26.1 7 2026-09-18 +CPD0-2365 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/CCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2365 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2365 InChIKey ZFXICKRXPZTFPB-FZHFFJAKSA-H Marvin 26.1 7 2026-09-18 +CPD0-2367 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-2367 InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 +CPD0-2367 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-M Marvin 26.1 7 2026-09-18 +CPD0-2368 SMILE CC([NH3+])C=O C3H8NO 1 Marvin 26.1 7 2026-09-18 +CPD0-2368 InChI InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +CPD0-2368 InChIKey QPMCUNAXNMSGTK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2370 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C12H15N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD0-2370 InChI InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/p-4/t6-,7-/m0/s1 C12H15N3O8S -4 Marvin 26.1 7 2026-09-18 +CPD0-2370 InChIKey WBINJBFJLWYSJZ-BQBZGAKWSA-J Marvin 26.1 7 2026-09-18 +CPD0-2375 SMILE [NH3+][C@@H]([C@@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-2375 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3-/m0/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-2375 InChIKey JBNUARFQOCGDRK-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 +CPD0-2376 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 +CPD0-2376 InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 +CPD0-2376 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-18 +CPD0-2377 SMILE Cn1cnc2NC(=[NH2+])N=C(O)c12 C6H8N5O 1 Marvin 26.1 7 2026-09-18 +CPD0-2377 InChI InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/p+1 C6H8N5O 1 Marvin 26.1 7 2026-09-18 +CPD0-2377 InChIKey FZWGECJQACGGTI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2379 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CN=C([O-])[C@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCCC[NH2+]CCC[NH3+])N=C([O-])CC[C@H]([NH3+])C([O-])=O C34H64N12O10S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2379 InChI InChI=1S/C34H66N12O10S2/c35-11-5-15-39-13-1-3-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-4-2-14-40-16-6-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p-2/t23-,24-,25-,26-/m0/s1 C34H64N12O10S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2379 InChIKey QYJVMWUHVCQMKP-CQJMVLFOSA-L Marvin 26.1 7 2026-09-18 +CPD0-2380 SMILE [O-][Te]([O-])=O O3Te -2 Marvin 26.1 7 2026-09-18 +CPD0-2380 InChI InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2 O3Te -2 Marvin 26.1 7 2026-09-18 +CPD0-2380 InChIKey SITVSCPRJNYAGV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2381 SMILE C[Te]([O-])(=O)=O CH3O3Te -1 Marvin 26.1 7 2026-09-18 +CPD0-2381 InChI InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3Te -1 Marvin 26.1 7 2026-09-18 +CPD0-2381 InChIKey DPPANEFZFQYGIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2383 SMILE Clc1nc[nH]c2ncnc12 C5H3ClN4 0 Marvin 26.1 7 2026-09-18 +CPD0-2383 InChI InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) C5H3ClN4 0 Marvin 26.1 7 2026-09-18 +CPD0-2383 InChIKey ZKBQDFAWXLTYKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2399 SMILE OCC(CO)(CO)[NH2+]CC([O-])=O C6H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD0-2399 InChI InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) C6H13NO5 0 Marvin 26.1 7 2026-09-18 +CPD0-2399 InChIKey SEQKRHFRPICQDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2400 SMILE Cn1cc(C[NH3+])c2c1[N-]C(=[NH2+])N=C2O C8H12N5O 1 Marvin 26.1 7 2026-09-18 +CPD0-2400 InChI InChI=1S/C8H10N5O/c1-13-3-4(2-9)5-6(13)11-8(10)12-7(5)14/h3H,2,9H2,1H3,(H2-,10,11,12,14)/q-1/p+2 C8H12N5O 1 Marvin 26.1 7 2026-09-18 +CPD0-2400 InChIKey INWDUJRMYYPUEF-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD0-2413 SMILE CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O C10H11NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-2413 InChI InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3 C10H11NO4 0 Marvin 26.1 7 2026-09-18 +CPD0-2413 InChIKey DVDUMIQZEUTAGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2414 SMILE CCC(=O)CO C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2414 InChI InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2414 InChIKey GFAZHVHNLUBROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2422 SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-18 +CPD0-2422 InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-18 +CPD0-2422 InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2430 SMILE [Cl-].OCC[NH+](CCO)CCO C6H16ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2430 InChI InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H C6H16ClNO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2430 InChIKey HHLJUSLZGFYWKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2458 SMILE [O-]C1=[NH+]C=CP([O-])(=O)N1 C3H4N2O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-2458 InChI InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)/p-1 C3H4N2O3P -1 Marvin 26.1 7 2026-09-18 +CPD0-2458 InChIKey MMIJDRVRZBDRJA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2459 SMILE OCC[NH+](CCO)CCO C6H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD0-2459 InChI InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 C6H16NO3 1 Marvin 26.1 7 2026-09-18 +CPD0-2459 InChIKey GSEJCLTVZPLZKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD0-2460 SMILE OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO C12H24O11 0 Marvin 26.1 7 2026-09-18 +CPD0-2460 InChI InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 C12H24O11 0 Marvin 26.1 7 2026-09-18 +CPD0-2460 InChIKey VQHSOMBJVWLPSR-JVCRWLNRSA-N Marvin 26.1 7 2026-09-18 +CPD0-2461 SMILE Nc1nc(O)[nH]c2ncnc12 C5H5N5O 0 Marvin 26.1 7 2026-09-18 +CPD0-2461 InChI InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) C5H5N5O 0 Marvin 26.1 7 2026-09-18 +CPD0-2461 InChIKey DRAVOWXCEBXPTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2462 SMILE [NH3+][C@H]1COC(=C1)C([O-])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2462 InChI InChI=1S/C5H7NO3/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m1/s1 C5H7NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2462 InChIKey VFERKVPEPDAXQV-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +CPD0-2463 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2463 InChI InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2463 InChIKey OXGUIUWFXGIWNM-TXICZTDVSA-K Marvin 26.1 7 2026-09-18 +CPD0-2464 SMILE O[C@@H]1[C@@H](COC([O-])=NCCc2c[nH]c3ccccc23)O[C@H]([C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C21H21N7O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-2464 InChI InChI=1S/C21H22N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H3-,22,23,26,27,31,32)/q-1/p-1/t13-,15-,16-,19-/m1/s1 C21H21N7O6 -2 Marvin 26.1 7 2026-09-18 +CPD0-2464 InChIKey KJZSUYIUQQNFDN-NVQRDWNXSA-M Marvin 26.1 7 2026-09-18 +CPD0-2466 SMILE CC(=O)C(\O)=C(/O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2466 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)/p-2/b5-4+ C5H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2466 InChIKey GCSBDMYNTBWBDK-SNAWJCMRSA-L Marvin 26.1 7 2026-09-18 +CPD0-2467 SMILE CC(=O)C(O)C(=O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2467 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2 C5H7O7P -2 Marvin 26.1 7 2026-09-18 +CPD0-2467 InChIKey AKHNGSPNHAFBII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2468 SMILE CC(=O)C(O)C(O)(O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-2468 InChI InChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +CPD0-2468 InChIKey RKCAPQYKXONRSI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2471 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)[NH2+][*])C([O-])=O C10H13N2O7 -2 Marvin 26.1 7 2026-09-18 +CPD0-2472 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2472 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2472 InChIKey IDBZKGQRLBFUFQ-MTKBYBFRSA-L Marvin 26.1 7 2026-09-18 +CPD0-2474 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-2474 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-2474 InChIKey SZKXTJUOKARGIY-VPHRTNKSSA-J Marvin 26.1 7 2026-09-18 +CPD0-2475 SMILE COC(=O)CCc1cccc(O)c1O C10H12O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2475 InChI InChI=1S/C10H12O4/c1-14-9(12)6-5-7-3-2-4-8(11)10(7)13/h2-4,11,13H,5-6H2,1H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 +CPD0-2475 InChIKey KNMXKRHFQAZHRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2476 SMILE Oc1cccc(CCc2ccccc2)c1O C14H14O2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 +CPD0-2480 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2480 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-18 +CPD0-2482 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 +CPD0-2482 InChI InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-3/t16-,17-,18-;/m0./s1 C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 +CPD0-2482 InChIKey QNAUHHROLOGFEY-UVJOBNTFSA-K Marvin 26.1 7 2026-09-18 +CPD0-2483 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26N3O16 -3 Marvin 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InChI=1S/C17H23N3O8S/c1-8-4-9(21)5-12(15(8)25)29-7-11(16(26)19-6-14(23)24)20-13(22)3-2-10(18)17(27)28/h4-5,10-11,21,25H,2-3,6-7,18H2,1H3,(H,19,26)(H,20,22)(H,23,24)(H,27,28)/p-3/t10-,11-/m0/s1 C17H20N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD0-2511 InChIKey CGHFSBDRIVGZLL-QWRGUYRKSA-K Marvin 26.1 7 2026-09-18 +CPD0-2513 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSc1c(O)c([*])c([*])c(O)c1[*])C(=O)NCC([O-])=O)C([O-])=O C16H17N3O8S -1 Marvin 26.1 7 2026-09-18 +CPD0-2514 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(O)c(O)cc1O)C([O-])=NCC([O-])=O)C([O-])=O C16H18N3O9S -3 Marvin 26.1 7 2026-09-18 +CPD0-2514 InChI InChI=1S/C16H21N3O9S/c17-7(16(27)28)1-2-13(23)19-8(15(26)18-5-14(24)25)6-29-12-4-10(21)9(20)3-11(12)22/h3-4,7-8,20-22H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/p-3/t7-,8-/m0/s1 C16H18N3O9S -3 Marvin 26.1 7 2026-09-18 +CPD0-2514 InChIKey ZVVUBKUWWRJUCX-YUMQZZPRSA-K Marvin 26.1 7 2026-09-18 +CPD0-2515 SMILE Cc1c(O)c2ccccc2c(O)c1SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C21H22N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD0-2515 InChI InChI=1S/C21H25N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14,28-29H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/p-3/t13-,14-/m0/s1 C21H22N3O8S -3 Marvin 26.1 7 2026-09-18 +CPD0-2515 InChIKey AELCICNFWFTRPE-KBPBESRZSA-K Marvin 26.1 7 2026-09-18 +CPD0-2516 SMILE OB1OB2OB(O)OB(O1)O2 B4H2O7 0 Marvin 26.1 7 2026-09-18 +CPD0-2516 InChI InChI=1S/B4H2O7/c5-1-7-3-9-2(6)10-4(8-1)11-3/h5-6H B4H2O7 0 Marvin 26.1 7 2026-09-18 +CPD0-2516 InChIKey XDVOLDOITVSJGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2517 SMILE O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo].[Mo++].[Mo++].[Mo++].[Mo++].[Mo++].[Mo++] H18Mo7O24 12 Marvin 26.1 7 2026-09-18 +CPD0-2517 InChI InChI=1S/7Mo.24H2O/h;;;;;;;24*1H2/q;6*+2;;;;;;;;;;;;;;;;;;;;;;;; H18Mo7O24 12 Marvin 26.1 7 2026-09-18 +CPD0-2517 InChIKey ZAVOHTXYHPZATR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2518 SMILE 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[O-]S(=O)(=O)CCCCc1ccccc1 C10H13O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2545 InChI InChI=1S/C10H14O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,11,12,13)/p-1 C10H13O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2545 InChIKey PNLGRFATDRYEGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2546 SMILE CCCCCCCCCCS([O-])(=O)=O C10H21O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2546 InChI InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1 C10H21O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2546 InChIKey KVGOXGQSTGQXDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2547 SMILE CCCCCCCCS([O-])(=O)=O C8H17O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2547 InChI InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1 C8H17O3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2547 InChIKey WLGDAKIJYPIYLR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2549 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-2549 InChI InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-2549 InChIKey YIJVOACVHQZMKI-JXOAFFINSA-I Marvin 26.1 7 2026-09-18 +CPD0-2550 SMILE CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O C16H18N4O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2550 InChI InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+ C16H18N4O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2550 InChIKey FOQABOMYTOFLPZ-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2551 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-2551 InChI InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1 C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 +CPD0-2551 InChIKey VEWJOCYCKIZKKV-GBNDHIKLSA-J Marvin 26.1 7 2026-09-18 +CPD0-2552 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-2552 InChI InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-2552 InChIKey DKVRNHPCAOHRSI-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +CPD0-2554 SMILE C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +CPD0-2554 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27+/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +CPD0-2554 InChIKey MEFKEPWMEQBLKI-TYYLHDHTSA-P Marvin 26.1 7 2026-09-18 +CPD0-2555 SMILE CC(C)C[C@H]([NH3+])C([O-])=NCC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2555 InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2555 InChIKey LESXFEZIFXFIQR-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +CPD0-2556 SMILE CC1=C(CC([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C20H16FO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2556 InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO3S -1 Marvin 26.1 7 2026-09-18 +CPD0-2556 InChIKey MLKXDPUZXIRXEP-MFOYZWKCSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C29H42N7O18P3S/c1-29(2,23(40)26(41)32-9-8-19(38)31-10-11-58-28(42)16-6-4-3-5-7-17(16)37)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h3-6,14-15,18,21-23,27,37,39-40H,7-13H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-6/t18-,21-,22-,23+,27-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 +CPD0-2558 InChIKey YDSDSXNAKPLRMX-SXQYHYLKSA-H Marvin 26.1 7 2026-09-18 +CPD0-2559 SMILE OC1=C(C=CC=CC1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2559 InChI InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(7)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 +CPD0-2559 InChIKey FIQAFBCVOCRLKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2560 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)cc(O)c1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2560 InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-4-3-18(38)30-5-6-58-27(42)14-7-15(36)9-16(37)8-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h7-9,12-13,17,20-22,26,36-37,39-40H,3-6,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 +CPD0-2560 InChIKey NGNUZNJQNJOURZ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CPD0-2565 SMILE Oc1nc([O-])c2cc3ccccc3nc2n1 C11H6N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2565 InChI InChI=1S/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)/p-1 C11H6N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2565 InChIKey KWHWFTSHDPJOTG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2573 SMILE CC(=O)[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCC(=C1)C([O-])=N)n1cnc2c(N)ncnc12 C23H28N7O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2573 InChI InChI=1S/C23H31N7O15P2/c1-10(31)23(36)13(44-22(17(23)34)30-9-28-14-18(24)26-8-27-20(14)30)7-42-47(39,40)45-46(37,38)41-6-12-15(32)16(33)21(43-12)29-4-2-3-11(5-29)19(25)35/h2,4-5,8-9,12-13,15-17,21-22,32-34,36H,3,6-7H2,1H3,(H2,25,35)(H,37,38)(H,39,40)(H2,24,26,27)/p-3/t12-,13-,15-,16-,17+,21-,22-,23-/m1/s1 C23H28N7O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2573 InChIKey LIYBTEOJPMOUCZ-SENCXQCDSA-K Marvin 26.1 7 2026-09-18 +CPD0-2575 SMILE [O-]C(=N)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O C9H7N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2575 InChI InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/p-1 C9H7N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2575 InChIKey WOCXQMCIOTUMJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2576 SMILE [O-][N+](=O)C1=N[N-]c2ccccc2C=C1 C9H6N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2576 InChI InChI=1S/C9H6N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6H/q-1 C9H6N3O2 -1 Marvin 26.1 7 2026-09-18 +CPD0-2576 InChIKey CDWCBGGSXHYHHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2577 SMILE [O-]C(=O)C1=Cc2ccc(cc2OC1=O)[N+]([O-])=O C10H4NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-2577 InChI InChI=1S/C10H5NO6/c12-9(13)7-3-5-1-2-6(11(15)16)4-8(5)17-10(7)14/h1-4H,(H,12,13)/p-1 C10H4NO6 -1 Marvin 26.1 7 2026-09-18 +CPD0-2577 InChIKey DJPKHKOFYXFQRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2579 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H111N14O40 -4 Marvin 26.1 7 2026-09-18 +CPD0-2580 SMILE NP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H10NO6P -1 Marvin 26.1 7 2026-09-18 +CPD0-2581 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-18 +CPD0-2581 InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21?,24+,25-,26?/m0/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-18 +CPD0-2581 InChIKey MINDHVHHQZYEEK-DLURDGGASA-M Marvin 26.1 7 2026-09-18 +CPD0-2582 SMILE OC[C@H](O)CC=O C4H8O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2582 InChI InChI=1S/C4H8O3/c5-2-1-4(7)3-6/h2,4,6-7H,1,3H2/t4-/m1/s1 C4H8O3 0 Marvin 26.1 7 2026-09-18 +CPD0-2582 InChIKey CQSYGAZTCJHVFE-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2583 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N8O21 -9 Marvin 26.1 7 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7 2026-09-18 +CPD0-2585 InChIKey DIUUZEDGTJKBMQ-CRKDRTNXSA-K Marvin 26.1 7 2026-09-18 +CPD0-2587 SMILE [O-]S(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 C14H7O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2587 InChI InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)/p-1 C14H7O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2587 InChIKey MMNWSHJJPDXKCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2588 SMILE [O-]S(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S([O-])(=O)=O C14H6O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2588 InChI InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2 C14H6O8S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2588 InChIKey MSSUFHMGCXOVBZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2590 SMILE CCC(=O)Oc1cccc2ccccc12 C13H12O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2590 InChI InChI=1S/C13H12O2/c1-2-13(14)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3 C13H12O2 0 Marvin 26.1 7 2026-09-18 +CPD0-2590 InChIKey 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InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47+,48+,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1 C63H112O42 0 Marvin 26.1 7 2026-09-18 +CPD0-2595 InChIKey ODLHGICHYURWBS-BSHKJPLBSA-N Marvin 26.1 7 2026-09-18 +CPD0-2596 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCC([O-])=NCCS C10H18N2O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-2596 InChI InChI=1S/C10H20N2O4S/c1-10(2,6-13)8(15)9(16)12-5-7(14)11-3-4-17/h8,13,15,17H,3-6H2,1-2H3,(H,11,14)(H,12,16)/p-2/t8-/m0/s1 C10H18N2O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-2596 InChIKey YKYKPPNTDIEZES-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +CPD0-2597 SMILE C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C([O-])=O C12H14NO5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2597 InChI InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,11-/m1/s1 C12H14NO5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2597 InChIKey HGGAKXAHAYOLDJ-FHZUQPTBSA-M Marvin 26.1 7 2026-09-18 +CPD0-2598 SMILE C[C@@H](O)[C@H]1[C@H]2OC(=C(N2C1=O)C([O-])=O)C(C)(C)CCC[NH3+] C14H22N2O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2598 InChI InChI=1S/C14H22N2O5/c1-7(17)8-11(18)16-9(13(19)20)10(21-12(8)16)14(2,3)5-4-6-15/h7-8,12,17H,4-6,15H2,1-3H3,(H,19,20)/t7-,8-,12-/m1/s1 C14H22N2O5 0 Marvin 26.1 7 2026-09-18 +CPD0-2598 InChIKey MJNFEDQKHJZAEX-DNSOKLHBSA-N Marvin 26.1 7 2026-09-18 +CPD0-2599 SMILE CC1(C)S[C@@H]2[C@H](\[NH+]=C\N3CCCCCC3)C(=O)N2[C@H]1C([O-])=O C15H23N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD0-2599 InChI InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 C15H23N3O3S 0 Marvin 26.1 7 2026-09-18 +CPD0-2599 InChIKey BWWVAEOLVKTZFQ-ISVUSNJMSA-N Marvin 26.1 7 2026-09-18 +CPD0-2600 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C([O-])=O C15H24N4O6S2 0 Marvin 26.1 7 2026-09-18 +CPD0-2600 InChI InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 C15H24N4O6S2 0 Marvin 26.1 7 2026-09-18 +CPD0-2600 InChIKey AVAACINZEOAHHE-VFZPANTDSA-N Marvin 26.1 7 2026-09-18 +CPD0-2601 SMILE O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(\C=C3/CCN([C@@H]4CC[NH2+]C4)C3=O)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C20H20N8O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2601 InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22H,1-4,6-7H2,(H5,21,23,24,26,29,32,33,34)/p-2/b8-5+/t10-,12-,18-/m1/s1 C20H20N8O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2601 InChIKey OTPQQGALQMDEDA-RUSDULHSSA-L Marvin 26.1 7 2026-09-18 +CPD0-2602 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 +CPD0-2602 InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 +CPD0-2602 InChIKey HVFLCNVBZFFHBT-ZKDACBOMSA-N Marvin 26.1 7 2026-09-18 +CPD0-2603 SMILE CC(C)CCCC\C=C\C=C/C(/[O-])=N/C1C(C2OC(=O)C(N=C([O-])C(C)N=C([O-])C(CC3CNC(N)N3)N=C(O)CN=C(O)C(N=C(O)C(CO)N=C(O)C(N=C([O-])C(CC3CNC(=[NH2+])N3)N=C([O-])C(CCCNC([O-])=[NH2+])N=C([O-])C(N=C([O-])C(N=C([O-])C(N=C([O-])C(N=C([O-])C(CCC[NH3+])N=C(O)C(N=C(O)C2N=C1O)c1ccc(O)cc1)C(C)O)c1ccc(O)cc1)c1ccc(O)cc1)C(C)O)c1ccc(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c1ccc(O)cc1)C(O)=O C106H127Cl3N26O31 -8 Marvin 26.1 7 2026-09-18 +CPD0-2603 InChI InChI=1S/C106H135Cl3N26O31/c1-47(2)14-10-8-6-7-9-11-17-72(144)126-83-74(102(162)163)86-84(135-100(83)160)101(161)133-77(51-18-27-59(139)28-19-51)96(156)123-66(15-12-36-110)89(149)127-76(50(5)138)95(155)131-79(53-22-31-61(141)32-23-53)99(159)132-78(52-20-29-60(140)30-21-52)98(158)128-75(49(4)137)94(154)122-67(16-13-37-114-106(113)165)88(148)124-69(42-58-44-117-105(112)120-58)91(151)129-80(55-26-35-71(143)63(107)38-55)97(157)125-70(46-136)92(152)130-81(56-39-64(108)85(146)65(109)40-56)93(153)115-45-73(145)121-68(41-57-43-116-104(111)119-57)90(150)118-48(3)87(147)134-82(103(164)166-86)54-24-33-62(142)34-25-54/h7,9,11,17-35,38-40,47-50,57-58,66-70,74-84,86,104,116,119,136-143,146H,6,8,10,12-16,36-37,41-46,110-111H2,1-5H3,(H,115,153)(H,118,150)(H,121,145)(H,122,154)(H,123,156)(H,124,148)(H,125,157)(H,126,144)(H,127,149)(H,128,158)(H,129,151)(H,130,152)(H,131,155)(H,132,159)(H,133,161)(H,134,147)(H,135,160)(H,162,163)(H3,112,117,120)(H3,113,114,165)/p-8/b9-7+,17-11- C106H127Cl3N26O31 -8 Marvin 26.1 7 2026-09-18 +CPD0-2603 InChIKey AHVMBWOYNNJENM-VBZZJEHLSA-F Marvin 26.1 7 2026-09-18 +CPD0-2604 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=NC2=C([O-])CCC2=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]2[C@@H](OP([O-])(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)CC3C(=C)CCCC3(C)C)C([O-])=O)O[C@H](C([O-])=N)[C@@](C)(O)[C@@H]2OC([O-])=N)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C69H100N5O35P -8 Marvin 26.1 7 2026-09-18 +CPD0-2604 InChI InChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/p-8/b20-12+,29-19+/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1 C69H100N5O35P -8 Marvin 26.1 7 2026-09-18 +CPD0-2604 InChIKey CJEVNOPGHRTYFE-ANXIEQJKSA-F Marvin 26.1 7 2026-09-18 +CPD0-2605 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(Nc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C78H75Cl3N9O24 -7 Marvin 26.1 7 2026-09-18 +CPD0-2605 InChI InChI=1S/C78H82Cl3N9O24/c1-31(2)20-46(83-5)70(101)88-61-63(96)36-11-18-50(44(80)22-36)110-52-24-38-25-53(67(52)114-77-68(66(99)65(98)54(30-91)112-77)113-56-29-78(4,69(100)32(3)109-56)90-40-15-8-34(9-16-40)33-6-13-39(79)14-7-33)111-51-19-12-37(23-45(51)81)64(97)62-75(106)87-60(76(107)108)43-26-41(92)27-49(94)57(43)42-21-35(10-17-48(42)93)58(72(103)89-62)86-73(104)59(38)85-71(102)47(28-55(82)95)84-74(61)105/h6-19,21-27,31-32,46-47,54,56,58-66,68-69,77,83,90-94,96-100H,20,28-30H2,1-5H3,(H2,82,95)(H,84,105)(H,85,102)(H,86,104)(H,87,106)(H,88,101)(H,89,103)(H,107,108)/p-7/t32-,46+,47-,54+,56-,58+,59?,60?,61?,62?,63+,64+,65+,66-,68+,69+,77-,78-/m0/s1 C78H75Cl3N9O24 -7 Marvin 26.1 7 2026-09-18 +CPD0-2605 InChIKey NMUWIHRAGAMWPU-MDQYRELBSA-G Marvin 26.1 7 2026-09-18 +CPD0-2606 SMILE COC(=O)[C@H]1[NH+]=C([O-])[C@H]2N=C([O-])[C@H](N=C([O-])[C@@H]3N=C([O-])[C@H]4N=C([O-])[C@H](N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12 C95H107N8O44 -3 Marvin 26.1 7 2026-09-18 +CPD0-2606 InChI InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/p-3/t31-,32-,44+,48+,54+,55-,56+,57+,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+,82+,83+,91?,92-,93+,94-,95-/m0/s1 C95H107N8O44 -3 Marvin 26.1 7 2026-09-18 +CPD0-2606 InChIKey VUOPFFVAZTUEGW-FBMDODLCSA-K Marvin 26.1 7 2026-09-18 +CPD0-2607 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5[NH+]=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C([NH+]=C5[O-])C([O-])=NCCCC[NH3+])c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C83H89Cl4N11O24 -4 Marvin 26.1 7 2026-09-18 +CPD0-2607 InChI InChI=1S/C83H93Cl4N11O24/c1-35(2)22-51(90-5)75(109)96-66-68(104)39-10-18-55(49(86)25-39)118-57-27-41-28-58(72(57)122-82-73(71(107)70(106)59(33-99)120-82)121-61-32-83(4,74(108)36(3)117-61)98-42-12-14-44(15-13-42)116-34-37-8-16-47(84)48(85)23-37)119-56-19-11-40(26-50(56)87)69(105)67-81(115)95-65(77(111)91-21-7-6-20-88)46-29-43(100)30-54(102)62(46)45-24-38(9-17-53(45)101)63(78(112)97-67)94-79(113)64(41)93-76(110)52(31-60(89)103)92-80(66)114/h8-19,23-30,35-36,51-52,59,61,63-71,73-74,82,90,98-102,104-108H,6-7,20-22,31-34,88H2,1-5H3,(H2,89,103)(H,91,111)(H,92,114)(H,93,110)(H,94,113)(H,95,115)(H,96,109)(H,97,112)/p-4/t36-,51+,52-,59+,61-,63+,64?,65?,66?,67?,68+,69+,70+,71-,73+,74+,82-,83-/m0/s1 C83H89Cl4N11O24 -4 Marvin 26.1 7 2026-09-18 +CPD0-2607 InChIKey HERRJAUQAVVPSJ-ZSIKAKOMSA-J Marvin 26.1 7 2026-09-18 +CPD0-2608 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2608 InChI InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 +CPD0-2608 InChIKey LSQZJLSUYDQPKJ-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 +CPD0-2609 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2609 InChI InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-2/t13-,16-/m1/s1 C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2609 InChIKey UQLLWWBDSUHNEB-CZUORRHYSA-L Marvin 26.1 7 2026-09-18 +CPD0-2610 SMILE [NH3+][C@@H](C([O-])=N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2610 InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/p-1/t9-,10-,14-/m1/s1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2610 InChIKey QYIYFLOTGYLRGG-GPCCPHFNSA-M Marvin 26.1 7 2026-09-18 +CPD0-2611 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3C[NH2+][C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C([O-])=O C17H25N3O5S 0 Marvin 26.1 7 2026-09-18 +CPD0-2611 InChI InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 C17H25N3O5S 0 Marvin 26.1 7 2026-09-18 +CPD0-2611 InChIKey DMJNNHOOLUXYBV-PQTSNVLCSA-N Marvin 26.1 7 2026-09-18 +CPD0-2613 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccc(cc3)-c3cnco3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C22H19N7O6S2 0 Marvin 26.1 7 2026-09-18 +CPD0-2613 InChI InChI=1S/C22H19N7O6S2/c1-34-27-15(13-9-37-22(23)25-13)18(30)26-16-19(31)29-17(21(32)33)12(8-36-20(16)29)7-28-4-2-11(3-5-28)14-6-24-10-35-14/h2-6,9-10,16,20H,7-8H2,1H3,(H3-,23,25,26,30,32,33)/b27-15-/t16-,20-/m1/s1 C22H19N7O6S2 0 Marvin 26.1 7 2026-09-18 +CPD0-2613 InChIKey IWIVCNVLSKNJJS-VLMZJYNESA-N Marvin 26.1 7 2026-09-18 +CPD0-2614 SMILE Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD0-2614 InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-2/t9-,12-/m1/s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 +CPD0-2614 InChIKey MLYYVTUWGNIJIB-BXKDBHETSA-L Marvin 26.1 7 2026-09-18 +CPD0-2615 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCC1=C(N2[C@H](SC1)[C@H](N=C([O-])C(CCCC[NH3+])N=C([O-])CC[C@H](N=C([O-])[C@@H](C)N=C(C)O)C([O-])=O)C2=O)C([O-])=O)N=C([O-])CC[C@H](N=C(C)[O-])C([O-])=O)C([O-])=O C40H50N10O17S -10 Marvin 26.1 7 2026-09-18 +CPD0-2615 InChI InChI=1S/C40H60N10O17S/c1-17(42-20(4)51)32(56)48-26(39(64)65)12-14-27(53)46-23(8-6-7-15-41)34(58)49-29-35(59)50-30(40(66)67)22(16-68-36(29)50)9-10-24(33(57)43-18(2)31(55)44-19(3)37(60)61)47-28(54)13-11-25(38(62)63)45-21(5)52/h17-19,23-26,29,36H,6-16,41H2,1-5H3,(H,42,51)(H,43,57)(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H,48,56)(H,49,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/p-10/t17-,18+,19+,23?,24+,25+,26+,29-,36-/m1/s1 C40H50N10O17S -10 Marvin 26.1 7 2026-09-18 +CPD0-2615 InChIKey PGHIEZVBWKDWSA-SQPYPEPOSA-D Marvin 26.1 7 2026-09-18 +CPD0-2617 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2617 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2617 InChIKey ZOSQFDVXNQFKBY-LPGAPTBISA-K Marvin 26.1 7 2026-09-18 +CPD0-2624 SMILE [O-]c1ccc(CC=O)cc1[N+]([O-])=O C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2624 InChI InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 +CPD0-2624 InChIKey OXYOFULKSNCNRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2628 SMILE CS(=O)(=O)OCCN(CCBr)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCCO C14H18BrN4O9S -1 Marvin 26.1 7 2026-09-18 +CPD0-2628 InChI InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)13-11(14(21)16-3-6-20)8-10(18(22)23)9-12(13)19(24)25/h8-9,20H,2-7H2,1H3,(H,16,21)/p-1 C14H18BrN4O9S -1 Marvin 26.1 7 2026-09-18 +CPD0-2628 InChIKey AZICEEZSDKZDHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-2629 SMILE CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 +CPD0-2629 InChI 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InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10BrN2O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2633 InChIKey WOVKYSAHUYNSMH-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +CPD0-2634 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O11P2 -5 Marvin 26.1 7 2026-09-18 +CPD0-2634 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,16H,1H2,(H6-,11,13,14,17,18,19,20,21,22,23)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H10N5O11P2 -5 Marvin 26.1 7 2026-09-18 +CPD0-2634 InChIKey PBYLTNWIEVSZPU-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 +CPD0-2635 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@@H](N2C=CC(=N)N=C2[O-])C1(F)F C9H9F2N3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-2635 InChI InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/p-5/t4-,6-,7-/m1/s1 C9H9F2N3O13P3 -5 Marvin 26.1 7 2026-09-18 +CPD0-2635 InChIKey YMOXEIOKAJSRQX-QPPQHZFASA-I Marvin 26.1 7 2026-09-18 +CPD0-2636 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD0-2636 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD0-2636 InChIKey HXXFSFRBOHSIMQ-UKFBFLRUSA-L Marvin 26.1 7 2026-09-18 +CPD0-2637 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD0-2637 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD0-2637 InChIKey HXXFSFRBOHSIMQ-PHYPRBDBSA-L Marvin 26.1 7 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C[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@H](N=C(C)O)[C@@H](O[C@@H]3C(O)=O)O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H](C)[C@@H]4N=C(C)[O-])O[C@H]4[C@H](O)[C@H](N=C(C)O)[C@@H](O[C@@H]4C([O-])=O)O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@H](C)[C@@H]5N=C(C)[O-])O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@@H](O[C@@H]5C([O-])=O)O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](O)[C@H](O[C@H](C)[C@@H]6N=C(C)[O-])O[C@H]6[C@H](O)[C@H](N=C(C)[O-])[C@@H](O[C@@H]6C([O-])=O)O[C@@H]6[C@@H](CO)O[C@H](O[C@H]([C@H]2O)[C@H]1N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]6O)[C@H](N=C(C)[O-])[C@H]5O)[C@@H](N=C(C)[O-])[C@H]4O)[C@H](N=C(C)[O-])[C@H]3O C96H135N12O60 -13 Marvin 26.1 7 2026-09-18 +CPD0-2646 InChI 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C96H135N12O60 -13 Marvin 26.1 7 2026-09-18 +CPD0-2646 InChIKey FJSSGXYSDUWRAY-RTWIASLOSA-A Marvin 26.1 7 2026-09-18 +CPD0-2648 SMILE [NH3+][C@@H]1CON=C1OP([O-])([O-])=O C3H6N2O5P -1 Marvin 26.1 7 2026-09-18 +CPD0-2648 InChI InChI=1S/C3H7N2O5P/c4-2-1-9-5-3(2)10-11(6,7)8/h2H,1,4H2,(H2,6,7,8)/p-1/t2-/m1/s1 C3H6N2O5P -1 Marvin 26.1 7 2026-09-18 +CPD0-2648 InChIKey SFMNESRSKJTEMJ-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +CPD0-2649 SMILE CSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C10H18N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD0-2649 InChI InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8-/m0/s1 C10H18N2O3S 0 Marvin 26.1 7 2026-09-18 +CPD0-2649 InChIKey DZMGFGQBRYWJOR-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 +CPD0-2650 SMILE CSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C)C([O-])=O C13H22N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2650 InChI InChI=1S/C13H23N3O4S/c1-8(13(19)20)15-11(17)10-4-3-6-16(10)12(18)9(14)5-7-21-2/h8-10H,3-7,14H2,1-2H3,(H,15,17)(H,19,20)/p-1/t8-,9-,10-/m0/s1 C13H22N3O4S -1 Marvin 26.1 7 2026-09-18 +CPD0-2650 InChIKey VQILILSLEFDECU-GUBZILKMSA-M Marvin 26.1 7 2026-09-18 +CPD0-2651 SMILE CSCC[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](C)C([O-])=O C11H19N3O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-2651 InChI InChI=1S/C11H21N3O4S/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-19-3/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t6-,7-,8-/m0/s1 C11H19N3O4S -2 Marvin 26.1 7 2026-09-18 +CPD0-2651 InChIKey YRAWWKUTNBILNT-FXQIFTODSA-L Marvin 26.1 7 2026-09-18 +CPD0-2652 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H75O13P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-2652 InChI 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Marvin 26.1 7 2026-09-18 +CPD0-2665 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2OC(C)=O)[C@H]1O C81H132O26P2 -2 Marvin 26.1 7 2026-09-18 +CPD0-2665 InChI 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2026-09-18 +CPD0-2667 InChIKey HOVAGTYPODGVJG-IECVIRLLSA-N Marvin 26.1 7 2026-09-18 +CPD0-2673 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@H]([*])O[C@@H]6COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])(=O)O[*])N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C25H31N4O23P4 -4 Marvin 26.1 7 2026-09-18 +CPD0-2694 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)[N+]([O-])=O C8H5N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2694 InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/p-1/b9-3+ C8H5N4O5 -1 Marvin 26.1 7 2026-09-18 +CPD0-2694 InChIKey NXFQHRVNIOXGAQ-YCRREMRBSA-M Marvin 26.1 7 2026-09-18 +CPD0-2695 SMILE [O-][N+](=O)c1ccco1 C4H3NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2695 InChI InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H C4H3NO3 0 Marvin 26.1 7 2026-09-18 +CPD0-2695 InChIKey FUBFWTUFPGFHOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-2701 SMILE CC([O-])=N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +CPD0-2701 InChI InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-2/t5-,7+,8+,9+,10+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +CPD0-2701 InChIKey KBGAYAKRZNYFFG-BOHATCBPSA-L Marvin 26.1 7 2026-09-18 +CPD0-2705 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 +CPD0-2705 InChI InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)12(5(2-17)27-13(8)22)29-14-7(15)10(20)9(19)6(28-14)3-26-30(23,24)25/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 +CPD0-2705 InChIKey ODQCCOQWIPTREB-UEVOBBHASA-L Marvin 26.1 7 2026-09-18 +CPD0-341 SMILE [O-]C(=N)CCCC[C@@H](CCS)SC(=O)CCC([O-])=O C12H19NO4S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-341 InChI InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(7-8-18)19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/p-2/t9-/m0/s1 C12H19NO4S2 -2 Marvin 26.1 7 2026-09-18 +CPD0-341 InChIKey RJCJWONCSKSHES-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 +CPD0-441 SMILE ON(CCCP(O)([O-])=O)C=O C4H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD0-441 InChI InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/p-1 C4H9NO5P -1 Marvin 26.1 7 2026-09-18 +CPD0-441 InChIKey GJXWDTUCERCKIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD0-621 SMILE [Fe+3].CC([O-])=N[C@@H](CCCN(O)C(=O)\C=C(/C)CCO)C(=O)OCC\C(C)=C\C(=O)N(O)CCC[C@@H]1[NH+]=C([O-])[C@H](CCCN(O)C(=O)\C=C(/C)CCO)N=C1[O-] C35H54FeN6O13 1 Marvin 26.1 7 2026-09-18 +CPD0-621 InChI InChI=1S/C35H56N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q;+3/p-2/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 C35H54FeN6O13 1 Marvin 26.1 7 2026-09-18 +CPD0-621 InChIKey CNQOFHQPFCWVMD-DWZMLRRXSA-L Marvin 26.1 7 2026-09-18 +CPD0-881 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +CPD0-881 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11?/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 +CPD0-881 InChIKey NMEMTQKUEVNSPV-MKFCKLDKSA-J Marvin 26.1 7 2026-09-18 +CPD0-882 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-18 +CPD0-882 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-18 +CPD0-882 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-18 +CPD0-888 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-18 +CPD0-888 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-18 +CPD0-888 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-18 +CPD0-889 SMILE Nc1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C12H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-889 InChI InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2 C12H12N2O5 -2 Marvin 26.1 7 2026-09-18 +CPD0-889 InChIKey GADGMZDHLQLZRI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD0-903 SMILE CCN1C(=O)CCC1=O C6H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-903 InChI InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 C6H9NO2 0 Marvin 26.1 7 2026-09-18 +CPD0-903 InChIKey GHAZCVNUKKZTLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-914 SMILE Nc1ncnc2[n+](c[n-]c12)[C@@H]1O[C@H](COS(=O)(=O)N=C([O-])[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C14H18N7O9S -1 Marvin 26.1 7 2026-09-18 +CPD0-914 InChI InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H4,16,17,18,20,22,23,26)/p-1/t5-,6+,9+,10+,14+/m0/s1 C14H18N7O9S -1 Marvin 26.1 7 2026-09-18 +CPD0-914 InChIKey KTRGZECBMWZBNK-UFIIOMENSA-M Marvin 26.1 7 2026-09-18 +CPD0-915 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C14H18N6O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-915 InChI InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/p-1/t5-,6+,9+,10+,13+/m0/s1 C14H18N6O10P -1 Marvin 26.1 7 2026-09-18 +CPD0-915 InChIKey QPBSGQWTJLPZNF-VWJPMABRSA-M Marvin 26.1 7 2026-09-18 +CPD0-916 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-916 InChI InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/p-1/t6-,8+,11+,12+,15+/m0/s1 C15H20N6O9P -1 Marvin 26.1 7 2026-09-18 +CPD0-916 InChIKey KMYVNAQFBILXBR-WXGITVOHSA-M Marvin 26.1 7 2026-09-18 +CPD0-918 SMILE [NH3+][C@H](CC1=NCN=C1)C([O-])=NO C6H10N4O2 0 Marvin 26.1 7 2026-09-18 +CPD0-918 InChI InChI=1S/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2,5,12H,1,3,7H2,(H,10,11)/t5-/m1/s1 C6H10N4O2 0 Marvin 26.1 7 2026-09-18 +CPD0-918 InChIKey RCIFJSWDJGTKKQ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +CPD0-919 SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2c[n-]c3c([O-])ncnc23)[C@@H](O)[C@H]1O C15H19N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-919 InChI InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N4O15P2 -3 Marvin 26.1 7 2026-09-18 +CPD0-919 InChIKey GKBLKKRZILWFNP-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 +CPD0-920 SMILE CN=C1NC(=O)C(O1)[C@H](C)c1c[nH]c2ccccc12 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-920 InChI InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12?/m1/s1 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 +CPD0-920 InChIKey GNTVWGDQPXCYBV-SZSXPDSJSA-N Marvin 26.1 7 2026-09-18 +CPD0-921 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 +CPD0-922 SMILE [NH3+][C@@H](Cc1c[nH]c2cccc(F)c12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-922 InChI InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 +CPD0-922 InChIKey DEBQMEYEKKWIKC-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +CPD0-923 SMILE [NH3+][C@@H](Cc1ccc(O)c(F)c1)C([O-])=O C9H10FNO3 0 Marvin 26.1 7 2026-09-18 +CPD0-923 InChI InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10FNO3 0 Marvin 26.1 7 2026-09-18 +CPD0-923 InChIKey VIIAUOZUUGXERI-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +CPD0-925 SMILE [NH3+]C(C([O-])=O)c1ccc(O)cn1 C7H8N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-925 InChI InChI=1S/C7H8N2O3/c8-6(7(11)12)5-2-1-4(10)3-9-5/h1-3,6,10H,8H2,(H,11,12) C7H8N2O3 0 Marvin 26.1 7 2026-09-18 +CPD0-925 InChIKey KKLXYYOAHZVZNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD0-929 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-929 InChI InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-8/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-929 InChIKey HPDZKCJEWNZSML-YOZKHJKSSA-F Marvin 26.1 7 2026-09-18 +CPD0-930 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-930 InChI InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-8/t81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119+,120-,123-,124-/m1/s1 C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-930 InChIKey HHPCMWTVGVTYIC-VEFKZDEZSA-F Marvin 26.1 7 2026-09-18 +CPD0-932 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-932 InChI InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-8/t82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126+,129-,130-/m1/s1 C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 +CPD0-932 InChIKey UMRPQNDYTAXFNB-YQSJXLRCSA-F Marvin 26.1 7 2026-09-18 +CPD0-933 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-933 InChI InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125+,126-,129-,130-/m1/s1 C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-933 InChIKey GBPUUSBSBGYHGL-BHDWKBLFSA-D Marvin 26.1 7 2026-09-18 +CPD0-934 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-934 InChI InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132+,133-,136-,137-/m1/s1 C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 +CPD0-934 InChIKey QHKUHEQURQLSFA-OKLJQYPQSA-D Marvin 26.1 7 2026-09-18 +CPD0-935 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 +CPD0-935 InChI InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-12/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133+,136-,137-/m1/s1 C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 +CPD0-935 InChIKey PGWHDOSYAOIVFB-QGXZZZLVSA-B Marvin 26.1 7 2026-09-18 +CPD0-936 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-18 +CPD0-936 InChI InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-12/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139+,142-,143-/m1/s1 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CC1=C2C(C[C@@H](CC([O-])=O)O1)=Cc1cccc(O)c1C2=O C16H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD1A0-6111 InChI InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O5 -1 Marvin 26.1 7 2026-09-18 +CPD1A0-6111 InChIKey HHXSOTFPYPQSBU-NSHDSACASA-M Marvin 26.1 7 2026-09-18 +CPD1A0-6112 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2cc3cccc(O)c3c(O)c12 C16H15O5 -1 Marvin 26.1 7 2026-09-18 +CPD1A0-6112 InChI InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,8,11,17,20H,6-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1 C16H15O5 -1 Marvin 26.1 7 2026-09-18 +CPD1A0-6112 InChIKey BTPJFFJRDJTQIM-KCJUWKMLSA-M Marvin 26.1 7 2026-09-18 +CPD1A0-6117 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2=O C16H13O6 -1 Marvin 26.1 7 2026-09-18 +CPD1A0-6117 InChI InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H13O6 -1 Marvin 26.1 7 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InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/t9-,10-,11+,12+/m1/s1 C32H24O14 -2 Marvin 26.1 7 2026-09-18 +CPD1A0-6123 InChIKey VTIKDEXOEJDMJP-WYUUTHIRSA-L Marvin 26.1 7 2026-09-18 +CPD1A0-6177 SMILE CCCC[C@H]1CCCCCCc2cc1c(\C=C1/N=C(C=C1OC)c1ccc[nH]1)[nH]2 C25H33N3O 0 Marvin 26.1 7 2026-09-18 +CPD1A0-6177 InChI InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26-27H,3-8,10-12H2,1-2H3/b24-16-/t18-/m0/s1 C25H33N3O 0 Marvin 26.1 7 2026-09-18 +CPD1A0-6177 InChIKey TXFXBRICRNFFRR-WSLHGYQHSA-N Marvin 26.1 7 2026-09-18 +CPD1A0-6181 SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +CPD1A0-6182 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 +CPD1A0-6185 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +CPD1A0-6187 SMILE CCCCCCCCCCCC1=CC(=O)CN1 C15H27NO 0 Marvin 26.1 7 2026-09-18 +CPD1A0-6187 InChI InChI=1S/C15H27NO/c1-2-3-4-5-6-7-8-9-10-11-14-12-15(17)13-16-14/h12,16H,2-11,13H2,1H3 C15H27NO 0 Marvin 26.1 7 2026-09-18 +CPD1A0-6187 InChIKey ZUNBINDVXKAJIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD1F-114 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-114 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-114 InChIKey OAIJSZIZWZSQBC-GYZMGTAESA-N Marvin 26.1 7 2026-09-18 +CPD1F-115 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-115 InChI InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1 C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-115 InChIKey WGIYGODPCLMGQH-GOXCNPTKSA-N Marvin 26.1 7 2026-09-18 +CPD1F-118 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-118 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-118 InChIKey ANVAOWXLWRTKGA-NTXLUARGSA-N Marvin 26.1 7 2026-09-18 +CPD1F-119 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD1F-119 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD1F-119 InChIKey KBPHJBAIARWVSC-RGZFRNHPSA-N Marvin 26.1 7 2026-09-18 +CPD1F-120 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-18 +CPD1F-120 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-18 +CPD1F-120 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 +CPD1F-126 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-126 InChI InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-126 InChIKey HRQKOYFGHJYEFS-BXOLYSJBSA-N Marvin 26.1 7 2026-09-18 +CPD1F-128 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD1F-128 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +CPD1F-128 InChIKey ONVABDHFQKWOSV-HPUSYDDDSA-N Marvin 26.1 7 2026-09-18 +CPD1F-129 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-129 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-18 +CPD1F-129 InChIKey OENHQHLEOONYIE-JLTXGRSLSA-N Marvin 26.1 7 2026-09-18 +CPD1F-130 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD1F-130 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 +CPD1F-130 InChIKey JKQXZKUSFCKOGQ-QAYBQHTQSA-N Marvin 26.1 7 2026-09-18 +CPD1F-131 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD1F-131 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 +CPD1F-131 InChIKey OFNSUWBAQRCHAV-OYQUVCAXSA-N Marvin 26.1 7 2026-09-18 +CPD1F-132 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD1F-132 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 +CPD1F-132 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-18 +CPD1F-133 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD1F-133 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD1F-133 InChIKey SZCBXWMUOPQSOX-WVJDLNGLSA-N Marvin 26.1 7 2026-09-18 +CPD1F-134 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-18 +CPD1F-134 InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-18 +CPD1F-134 InChIKey MHVYWTXXZIFXDT-PKZSZHAESA-M Marvin 26.1 7 2026-09-18 +CPD1F-135 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD1F-135 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 +CPD1F-135 InChIKey PGYAYSRVSAJXTE-CLONMANBSA-N Marvin 26.1 7 2026-09-18 +CPD1F-136 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD1F-136 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD1F-136 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-18 +CPD1F-137 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD1F-137 InChI InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD1F-137 InChIKey RSQSQJNRHICNNH-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 +CPD1F-138 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD1F-138 InChI InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 +CPD1F-138 InChIKey ZCTUNYRXJKLWPY-LLCOKINKSA-M Marvin 26.1 7 2026-09-18 +CPD1F-139 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 +CPD1F-139 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 +CPD1F-139 InChIKey JLJLRLWOEMWYQK-SNTJWBGVSA-M Marvin 26.1 7 2026-09-18 +CPD1F-140 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD1F-140 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 +CPD1F-140 InChIKey OXFPYCSNYOFUCH-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 +CPD1F-2 SMILE CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-18 +CPD1F-2 InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-18 +CPD1F-2 InChIKey GEWDNTWNSAZUDX-WQMVXFAESA-N Marvin 26.1 7 2026-09-18 +CPD1F-4 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)CC(O)C[C@@]1(C)O C25H34O3 0 Marvin 26.1 7 2026-09-18 +CPD1F-4 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22?,25-/m1/s1 C25H34O3 0 Marvin 26.1 7 2026-09-18 +CPD1F-4 InChIKey MFDUGTOOXGORRX-ORGLZDQCSA-N Marvin 26.1 7 2026-09-18 +CPD1F-420 SMILE C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 +CPD1F-420 InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +CPD1F-420 InChIKey JYXSWDCPHRTYGU-RVCYDTIBSA-N Marvin 26.1 7 2026-09-18 +CPD1F-431 SMILE C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 +CPD1F-431 InChI InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 +CPD1F-431 InChIKey QFSDWLPMRWDFID-CSNYLUTCSA-N Marvin 26.1 7 2026-09-18 +CPD1F-437 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD1F-437 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 +CPD1F-437 InChIKey OVSQVDMCBVZWGM-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 +CPD1F-453 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +CPD1F-453 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +CPD1F-453 InChIKey JPUKWEQWGBDDQB-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 +CPD1F-461 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 +CPD1F-461 InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21-/m0/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 +CPD1F-461 InChIKey SOSLMHZOJATCCP-AEIZVZFYSA-M Marvin 26.1 7 2026-09-18 +CPD1F-462 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H30O14 0 Marvin 26.1 7 2026-09-18 +CPD1F-462 InChI InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C27H30O14 0 Marvin 26.1 7 2026-09-18 +CPD1F-462 InChIKey PUPKKEQDLNREIM-QNSQPKOQSA-N Marvin 26.1 7 2026-09-18 +CPD1F-766 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 +CPD1F-766 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 +CPD1F-766 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 +CPD1F-84 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O6 -3 Marvin 26.1 7 2026-09-18 +CPD1F-84 InChI InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 C20H23O6 -3 Marvin 26.1 7 2026-09-18 +CPD1F-84 InChIKey XOUJCIPAKFLTCI-POPXMCHDSA-K Marvin 26.1 7 2026-09-18 +CPD1F-86 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 +CPD1F-86 InChI InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 +CPD1F-86 InChIKey AUKMHZZVLPQAOX-CDNFTCFOSA-K Marvin 26.1 7 2026-09-18 +CPD1F-90 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD1F-90 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 +CPD1F-90 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD1F-95 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 +CPD1F-95 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 +CPD1F-95 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-18 +CPD1F-96 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 +CPD1F-96 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 +CPD1F-96 InChIKey VNCQCPQAMDQEBY-YTJHIPEWSA-L Marvin 26.1 7 2026-09-18 +CPD1F-97 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD1F-97 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 +CPD1F-97 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 +CPD1F-98 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-18 +CPD1F-98 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H60 0 Marvin 26.1 7 2026-09-18 +CPD1F-98 InChIKey BIWLELKAFXRPDE-WTXAYMOSSA-N Marvin 26.1 7 2026-09-18 +CPD1G-0 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 +CPD1G-0 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 +CPD1G-0 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-18 +CPD1G-1 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +CPD1G-1 InChI InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/p-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 +CPD1G-1 InChIKey MRKTUVZZZRUSQR-JPUVNKLSSA-M Marvin 26.1 7 2026-09-18 +CPD1G-105 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C126H234O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-105 InChI InChI=1S/C126H235O12P/c1-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-40-47-53-59-65-71-77-101-118(125(131)135-107-121-122(128)123(129)124(130)126(137-121)138-139(132,133)136-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)119(127)102-78-72-66-60-54-48-41-37-39-45-51-57-63-69-75-99-116-106-117(116)100-76-70-64-58-52-46-42-43-49-55-61-67-73-79-103-120(134-12)115(11)98-74-68-62-56-50-44-38-30-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-124,126-130H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,132,133)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119-,120?,121-,122-,123+,124+,126-/m1/s1 C126H234O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-105 InChIKey PJQBWOHRXQEQKM-RRWWVROBSA-M Marvin 26.1 7 2026-09-18 +CPD1G-106 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H236O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-106 InChI InChI=1S/C127H237O12P/c1-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-47-53-59-65-71-77-101-118(126(132)136-107-122-123(129)124(130)125(131)127(138-122)139-140(133,134)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)120(128)102-78-72-66-60-54-48-43-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-45-42-49-55-61-67-73-79-103-121(135-13)116(12)99-75-69-63-57-51-44-40-31-29-27-25-23-21-19-17-15-2/h86,88,90,92,94,96,104,115-125,127-131H,14-85,87,89,91,93,95,97-103,105-107H2,1-13H3,(H,133,134)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,120-,121?,122-,123-,124+,125+,127-/m1/s1 C127H236O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-106 InChIKey GQSQYUYELIDBDZ-YFMHTUOESA-M Marvin 26.1 7 2026-09-18 +CPD1G-107 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H234O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-107 InChI InChI=1S/C127H235O12P/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-102-119(126(133)136-108-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-106-105-115(10)98-86-97-114(9)96-85-95-113(8)94-84-93-112(7)92-83-91-111(6)90-82-89-110(5)88-81-87-109(3)4)121(129)104-80-74-68-62-56-50-42-38-35-36-40-46-52-58-64-70-76-100-117-107-118(117)101-77-71-65-59-53-47-43-44-49-55-61-67-73-79-103-120(128)116(11)99-75-69-63-57-51-45-39-29-27-25-23-21-19-17-15-13-2/h87,89,91,93,95,97,105,116-119,121-125,127,129-132H,12-86,88,90,92,94,96,98-104,106-108H2,1-11H3,(H,134,135)/p-1/b110-89+,111-91+,112-93+,113-95+,114-97+,115-105+/t116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 C127H234O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-107 InChIKey FTCCDGNTXYYXNP-RPCFBLFISA-M Marvin 26.1 7 2026-09-18 +CPD1G-108 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H234O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-108 InChI InChI=1S/C127H235O12P/c1-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-47-53-59-65-71-77-101-118(126(133)136-107-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)121(129)103-79-73-67-61-55-49-43-41-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-44-40-42-48-54-60-66-72-78-102-120(128)116(12)99-75-69-63-57-51-45-38-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-119,121-125,127,129-132H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,134,135)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 C127H234O12P -1 Marvin 26.1 7 2026-09-18 +CPD1G-108 InChIKey AZSAIEGAPPSBOH-UDBUZGKZSA-M Marvin 26.1 7 2026-09-18 +CPD1G-120 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 +CPD1G-120 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 +CPD1G-120 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-18 +CPD1G-121 SMILE CC([O-])=N[C@@H](CSC=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H28N2O13S -2 Marvin 26.1 7 2026-09-18 +CPD1G-121 InChI InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H28N2O13S -2 Marvin 26.1 7 2026-09-18 +CPD1G-121 InChIKey JFPVMCRFDBEEHF-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 +CPD1G-124 SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C62H112N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD1G-124 InChI InChI=1S/C62H112N5O8P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-26-31-36-41-51-46-53(51)43-38-33-28-24-25-29-34-39-44-54-47-52(54)42-37-32-27-22-19-16-13-11-14-17-20-23-30-35-40-45-56(68)75-76(71,72)73-48-55-58(69)59(70)62(74-55)67-50-66-57-60(63)64-49-65-61(57)67/h49-55,58-59,62,69-70H,2-48H2,1H3,(H,71,72)(H2,63,64,65)/t51?,52?,53?,54?,55-,58-,59-,62-/m1/s1 C62H112N5O8P 0 Marvin 26.1 7 2026-09-18 +CPD1G-124 InChIKey WEZKVQUDSKEODW-VMDFNRFRSA-N Marvin 26.1 7 2026-09-18 +CPD1G-130 SMILE CC([O-])=N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C27H38N4O14S -2 Marvin 26.1 7 2026-09-18 +CPD1G-130 InChI InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/p-2/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,27+/m0/s1 C27H38N4O14S -2 Marvin 26.1 7 2026-09-18 +CPD1G-130 InChIKey DUKFQTJTBSIGQL-JHRDNDSMSA-L Marvin 26.1 7 2026-09-18 +CPD1G-1344 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C90H172O13 0 Marvin 26.1 7 2026-09-18 +CPD1G-1344 InChI InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 C90H172O13 0 Marvin 26.1 7 2026-09-18 +CPD1G-1344 InChIKey HASPJLRXBAGTID-BGZCIIMLSA-N Marvin 26.1 7 2026-09-18 +CPD1G-1345 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C97H188O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1345 InChI InChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 C97H188O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1345 InChIKey BRQKYADGWZGFAR-ZVNWTMLTSA-N Marvin 26.1 7 2026-09-18 +CPD1G-1346 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H190O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1346 InChI InChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H190O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1346 InChIKey AMROMUFVHNPOEQ-BZZONOHYSA-N Marvin 26.1 7 2026-09-18 +CPD1G-1353 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H188O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1353 InChI InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H188O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1353 InChIKey WPVQFTORCFMMCP-WBSUMZSHSA-N Marvin 26.1 7 2026-09-18 +CPD1G-1354 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H188O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1354 InChI InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H188O14 0 Marvin 26.1 7 2026-09-18 +CPD1G-1354 InChIKey ZHIKIEYTXXJMOG-UQWWGAJESA-N Marvin 26.1 7 2026-09-18 +CPD1G-1531 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C83H159O7 0 Marvin 26.1 7 2026-09-18 +CPD1G-1532 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C90H175O8 0 Marvin 26.1 7 2026-09-18 +CPD1G-1533 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H177O8 0 Marvin 26.1 7 2026-09-18 +CPD1G-1534 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H175O8 0 Marvin 26.1 7 2026-09-18 +CPD1G-1535 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H175O8 0 Marvin 26.1 7 2026-09-18 +CPD1G-159 SMILE CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O C10H11BrN2O2 0 Marvin 26.1 7 2026-09-18 +CPD1G-159 InChI InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 C10H11BrN2O2 0 Marvin 26.1 7 2026-09-18 +CPD1G-159 InChIKey AHEWZZJEDQVLOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD1G-185 SMILE CC([O-])=N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C([O-])=O C15H17N3O5S -2 Marvin 26.1 7 2026-09-18 +CPD1G-185 InChI InChI=1S/C15H19N3O5S/c1-7-9(3)17-12(8(2)14(21)18(17)13(7)20)6-24-5-11(15(22)23)16-10(4)19/h11H,5-6H2,1-4H3,(H,16,19)(H,22,23)/p-2/t11-/m0/s1 C15H17N3O5S -2 Marvin 26.1 7 2026-09-18 +CPD1G-185 InChIKey OCWISULNZLQXBL-NSHDSACASA-L Marvin 26.1 7 2026-09-18 +CPD1G-2 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 +CPD1G-2 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 +CPD1G-2 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-18 +CPD1G-204 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)OC C69H128N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-204 InChI InChI=1S/C69H128N5O9P/c1-4-5-6-7-8-9-10-11-12-14-19-24-29-34-39-44-49-58(2)61(80-3)52-47-42-37-32-27-22-18-17-21-26-31-36-41-46-51-60-54-59(60)50-45-40-35-30-25-20-15-13-16-23-28-33-38-43-48-53-63(75)83-84(78,79)81-55-62-65(76)66(77)69(82-62)74-57-73-64-67(70)71-56-72-68(64)74/h56-62,65-66,69,76-77H,4-55H2,1-3H3,(H,78,79)(H2,70,71,72)/t58?,59?,60?,61?,62-,65-,66-,69-/m1/s1 C69H128N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-204 InChIKey PKNCKRDTNMPDGF-DWUGNXIESA-N Marvin 26.1 7 2026-09-18 +CPD1G-252 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)OC C70H130N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-252 InChI InChI=1S/C70H130N5O9P/c1-5-6-7-8-9-10-11-12-13-15-19-25-30-35-40-45-50-59(3)62(81-4)52-47-42-37-32-27-22-18-20-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-16-14-17-23-28-33-38-43-48-53-64(76)84-85(79,80)82-55-63-66(77)67(78)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-63,66-67,70,77-78H,5-55H2,1-4H3,(H,79,80)(H2,71,72,73)/t58?,59?,60?,61?,62?,63-,66-,67-,70-/m1/s1 C70H130N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-252 InChIKey GFCMIDIMFCTAQL-ANSBXWRMSA-N Marvin 26.1 7 2026-09-18 +CPD1G-277 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD1G-277 InChI InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD1G-277 InChIKey FHLYYFPJDVYWQH-CPIGOPAHSA-I Marvin 26.1 7 2026-09-18 +CPD1G-332 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD1G-332 InChI InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-6/t35?,36-,39-,40-,41+,45-/m1/s1 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 +CPD1G-332 InChIKey VUYDEKMWDHLSSI-RVNPWDOLSA-H Marvin 26.1 7 2026-09-18 +CPD1G-360 SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-360 InChI InChI=1S/C70H128N5O9P/c1-3-4-5-6-7-8-9-10-11-15-20-25-30-35-40-45-50-59(2)62(76)53-48-43-38-33-28-23-19-18-22-27-32-37-42-47-52-61-55-60(61)51-46-41-36-31-26-21-16-13-12-14-17-24-29-34-39-44-49-54-64(77)84-85(80,81)82-56-63-66(78)67(79)70(83-63)75-58-74-65-68(71)72-57-73-69(65)75/h57-61,63,66-67,70,78-79H,3-56H2,1-2H3,(H,80,81)(H2,71,72,73)/t59?,60?,61?,63-,66-,67-,70-/m1/s1 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-360 InChIKey YUEXMKVVZQWYDU-QFAWNILUSA-N Marvin 26.1 7 2026-09-18 +CPD1G-408 SMILE CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-408 InChI InChI=1S/C70H128N5O9P/c1-4-5-6-7-8-9-10-11-14-20-25-30-35-40-45-50-59(3)62(76)52-47-42-37-32-27-22-18-17-19-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-15-12-13-16-23-28-33-38-43-48-53-64(77)84-85(80,81)82-55-63-66(78)67(79)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-61,63,66-67,70,78-79H,4-55H2,1-3H3,(H,80,81)(H2,71,72,73)/t58?,59?,60?,61?,63-,66-,67-,70-/m1/s1 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 +CPD1G-408 InChIKey LFSDBMUVWSIWPX-DYJPECKTSA-N Marvin 26.1 7 2026-09-18 +CPD1G-567 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD1G-567 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD1G-567 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 +CPD1G-69 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C41H68O9P -1 Marvin 26.1 7 2026-09-18 +CPD1G-69 InChI InChI=1S/C41H69O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h15,17,19,21,23,25,27,37-45H,9-14,16,18,20,22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b31-17+,32-19+,33-21+,34-23+,35-25+,36-27+/t37-,38-,39+,40+,41-/m1/s1 C41H68O9P -1 Marvin 26.1 7 2026-09-18 +CPD1G-69 InChIKey KNRYHIZEERVTPD-IEVNQIKVSA-M Marvin 26.1 7 2026-09-18 +CPD1G-768 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C90H171O16P -2 Marvin 26.1 7 2026-09-18 +CPD1G-768 InChI InChI=1S/C90H173O16P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(98)102-72-80-82(92)84(94)86(96)89(104-80)106-90-87(97)85(95)83(93)81(105-90)73-103-107(99,100)101)79(91)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-97H,3-73H2,1-2H3,(H2,99,100,101)/p-2/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 C90H171O16P -2 Marvin 26.1 7 2026-09-18 +CPD1G-768 InChIKey GXOBNDAJNVBERI-BGZCIIMLSA-L Marvin 26.1 7 2026-09-18 +CPD1G-771 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C97H187O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-771 InChI InChI=1S/C97H189O17P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(105)110-79-87-89(99)91(101)93(103)96(112-87)114-97-94(104)92(102)90(100)88(113-97)80-111-115(106,107)108)85(98)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(109-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-104H,5-80H2,1-4H3,(H2,106,107,108)/p-2/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 C97H187O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-771 InChIKey NYSGJFYKJQFMRN-ZVNWTMLTSA-L Marvin 26.1 7 2026-09-18 +CPD1G-772 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H189O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-772 InChI InChI=1S/C98H191O17P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(106)111-79-88-90(100)92(102)94(104)97(113-88)115-98-95(105)93(103)91(101)89(114-98)80-112-116(107,108)109)86(99)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(110-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-105H,6-80H2,1-5H3,(H2,107,108,109)/p-2/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H189O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-772 InChIKey XLNAXSPACRJUAD-BZZONOHYSA-L Marvin 26.1 7 2026-09-18 +CPD1G-773 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H187O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-773 InChI InChI=1S/C98H189O17P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(107)111-80-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)81-112-116(108,109)110)87(100)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(99)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-98,100-106H,4-81H2,1-3H3,(H2,108,109,110)/p-2/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H187O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-773 InChIKey ZLTUMIJWNAQHQS-WBSUMZSHSA-L Marvin 26.1 7 2026-09-18 +CPD1G-774 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H187O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-774 InChI InChI=1S/C98H189O17P/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(107)111-79-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)80-112-116(108,109)110)87(100)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(99)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-98,100-106H,5-80H2,1-4H3,(H2,108,109,110)/p-2/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H187O17P -2 Marvin 26.1 7 2026-09-18 +CPD1G-774 InChIKey WFTJPLICCFEYDD-UQWWGAJESA-L Marvin 26.1 7 2026-09-18 +CPD1G-83 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C119H218O11P -1 Marvin 26.1 7 2026-09-18 +CPD1G-83 InChI InChI=1S/C119H219O11P/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-42-46-50-58-64-70-94-112(113(120)95-71-65-59-51-47-43-39-41-45-49-55-61-67-91-109-99-111(109)93-69-63-57-53-52-56-62-68-92-110-98-108(110)90-66-60-54-48-44-40-37-28-26-24-22-20-18-16-14-12-2)118(124)127-100-114-115(121)116(122)117(123)119(129-114)130-131(125,126)128-97-96-107(10)89-77-88-106(9)87-76-86-105(8)85-75-84-104(7)83-74-82-103(6)81-73-80-102(5)79-72-78-101(3)4/h78,80,82,84,86,88,96,108-117,119-123H,11-77,79,81,83,85,87,89-95,97-100H2,1-10H3,(H,125,126)/p-1/b102-80+,103-82+,104-84+,105-86+,106-88+,107-96+/t108?,109?,110?,111?,112?,113-,114-,115-,116+,117+,119-/m1/s1 C119H218O11P -1 Marvin 26.1 7 2026-09-18 +CPD1G-83 InChIKey HBBSTOBYAYOIAG-WEXGCOGLSA-M Marvin 26.1 7 2026-09-18 +CPD1G-833 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C130H250O15 0 Marvin 26.1 7 2026-09-18 +CPD1G-833 InChI InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1 C130H250O15 0 Marvin 26.1 7 2026-09-18 +CPD1G-833 InChIKey XETCRXVKJHBPMK-MJSODCSWSA-N Marvin 26.1 7 2026-09-18 +CPD1G-852 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C182H354O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-852 InChI InChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1 C182H354O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-852 InChIKey RZQKBZRYWGQSEN-BNGQEBJNSA-N Marvin 26.1 7 2026-09-18 +CPD1G-853 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H358O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-853 InChI InChI=1S/C184H358O17/c1-11-15-19-23-27-31-35-39-43-47-49-51-53-55-57-59-61-65-77-89-101-113-125-137-149-165(169(185)151-139-127-115-103-91-79-69-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-73-67-81-93-105-117-129-141-153-171(195-9)161(7)145-133-121-109-97-85-71-63-45-41-37-33-29-25-21-17-13-3)181(193)197-157-173-175(187)177(189)179(191)183(199-173)201-184-180(192)178(190)176(188)174(200-184)158-198-182(194)166(150-138-126-114-102-90-78-66-62-60-58-56-54-52-50-48-44-40-36-32-28-24-20-16-12-2)170(186)152-140-128-116-104-92-80-70-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-74-68-82-94-106-118-130-142-154-172(196-10)162(8)146-134-122-110-98-86-72-64-46-42-38-34-30-26-22-18-14-4/h159-180,183-192H,11-158H2,1-10H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171?,172?,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H358O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-853 InChIKey FNZDDVMFMYQUNU-XCLGSGGLSA-N Marvin 26.1 7 2026-09-18 +CPD1G-854 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H354O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-854 InChI InChI=1S/C184H354O17/c1-7-11-15-19-23-27-31-35-39-43-45-47-49-51-57-65-79-91-103-115-127-139-151-167(171(187)155-143-131-119-107-95-83-67-59-53-55-63-75-87-99-111-123-135-147-163-157-165(163)149-137-125-113-101-89-77-69-71-81-93-105-117-129-141-153-169(185)161(5)145-133-121-109-97-85-73-61-41-37-33-29-25-21-17-13-9-3)181(195)197-159-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)160-198-182(196)168(152-140-128-116-104-92-80-66-58-52-50-48-46-44-40-36-32-28-24-20-16-12-8-2)172(188)156-144-132-120-108-96-84-68-60-54-56-64-76-88-100-112-124-136-148-164-158-166(164)150-138-126-114-102-90-78-70-72-82-94-106-118-130-142-154-170(186)162(6)146-134-122-110-98-86-74-62-42-38-34-30-26-22-18-14-10-4/h161-168,171-180,183-184,187-194H,7-160H2,1-6H3/t161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H354O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-854 InChIKey JMEGKOQDFJPDPC-LZOCTMARSA-N Marvin 26.1 7 2026-09-18 +CPD1G-855 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H354O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-855 InChI InChI=1S/C184H354O17/c1-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-55-57-61-77-89-101-113-125-137-149-165(171(187)153-141-129-117-105-93-81-69-65-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-71-63-67-79-91-103-115-127-139-151-169(185)161(7)145-133-121-109-97-85-73-59-39-35-31-27-23-19-15-11-3)181(195)197-157-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)158-198-182(196)166(150-138-126-114-102-90-78-62-58-56-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-2)172(188)154-142-130-118-106-94-82-70-66-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-72-64-68-80-92-104-116-128-140-152-170(186)162(8)146-134-122-110-98-86-74-60-40-36-32-28-24-20-16-12-4/h159-168,171-180,183-184,187-194H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H354O17 0 Marvin 26.1 7 2026-09-18 +CPD1G-855 InChIKey NJKLKFGIEFYPFW-NLWFVDSWSA-N Marvin 26.1 7 2026-09-18 +CPD1G01-2 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCc1ccccc1 C35H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD1G01-2 InChI InChI=1S/C35H52N7O17P3S/c1-35(2,30(46)33(47)38-16-15-25(43)37-17-18-63-26(44)14-10-5-3-4-7-11-23-12-8-6-9-13-23)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h6,8-10,12-14,21-22,24,28-30,34,45-46H,3-5,7,11,15-20H2,1-2H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-10+/t24-,28-,29-,30+,34-/m1/s1 C35H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CPD1G01-2 InChIKey GMXAYUYYDPBWHU-NHEDGNSYSA-I Marvin 26.1 7 2026-09-18 +CPD1G01-5 SMILE NC(=O)CCC([O-])=NC1=C2NCC[C@H]([NH+]2C2=CC(=O)C([O-])=CC2=C1)C([O-])=NC(CC([O-])=O)C([O-])=NC(CCC[NH3+])C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H54N15O19 -9 Marvin 26.1 7 2026-09-18 +CPD1G01-5 InChI InChI=1S/C45H63N15O19/c46-9-1-3-20(53-39(72)24(15-33(67)68)55-41(74)26-8-11-48-36-23(51-31(65)6-5-30(47)64)13-19-14-28(62)29(63)16-27(19)60(26)36)38(71)57-34(35(69)44(77)78)42(75)58-45-49-10-7-21(56-45)37(70)50-17-32(66)52-25(18-61)40(73)54-22-4-2-12-59(79)43(22)76/h13-14,16,20-22,24-26,34-35,45,48-49,56,61-62,69,79H,1-12,15,17-18,46H2,(H2,47,64)(H,50,70)(H,51,65)(H,52,66)(H,53,72)(H,54,73)(H,55,74)(H,57,71)(H,58,75)(H,67,68)(H,77,78)/p-9/t20?,21?,22?,24?,25?,26-,34?,35?,45?/m0/s1 C45H54N15O19 -9 Marvin 26.1 7 2026-09-18 +CPD1G01-5 InChIKey MPZDXXGNWPNKIF-XJVATDCCSA-E Marvin 26.1 7 2026-09-18 +CPD1G01-6 SMILE [NH3+]CCCC(N=C([O-])C(CC([O-])=O)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12)C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H53N14O20 -9 Marvin 26.1 7 2026-09-18 +CPD1G01-6 InChI InChI=1S/C45H62N14O20/c46-9-1-3-20(52-39(72)24(15-33(67)68)54-41(74)26-8-11-47-36-23(50-30(63)5-6-32(65)66)13-19-14-28(61)29(62)16-27(19)59(26)36)38(71)56-34(35(69)44(77)78)42(75)57-45-48-10-7-21(55-45)37(70)49-17-31(64)51-25(18-60)40(73)53-22-4-2-12-58(79)43(22)76/h13-14,16,20-22,24-26,34-35,45,47-48,55,60-61,69,79H,1-12,15,17-18,46H2,(H,49,70)(H,50,63)(H,51,64)(H,52,72)(H,53,73)(H,54,74)(H,56,71)(H,57,75)(H,65,66)(H,67,68)(H,77,78)/p-9/t20?,21?,22?,24?,25?,26-,34?,35?,45?/m0/s1 C45H53N14O20 -9 Marvin 26.1 7 2026-09-18 +CPD1G01-6 InChIKey OEHIFNARMNCONC-XJVATDCCSA-E Marvin 26.1 7 2026-09-18 +CPD1G01-9 SMILE O[As](O)c1ccccc1 C6H7AsO2 0 Marvin 26.1 7 2026-09-18 +CPD1G01-9 InChI InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H C6H7AsO2 0 Marvin 26.1 7 2026-09-18 +CPD1G01-9 InChIKey CWAJOULDYUXQAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CPD1P3V-2 SMILE O.[Fe++].[Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O9 0 Marvin 26.1 7 2026-09-18 +CPD1P3V-2 InChI InChI=1S/2C34H34N4O4.2Fe.H2O/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;;1H2/q;;2*+2;/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;; C68H64Fe2N8O9 0 Marvin 26.1 7 2026-09-18 +CPD1P3V-2 InChIKey GUFHDJMBXYNBDZ-WXANJEGJSA-J Marvin 26.1 7 2026-09-18 +CPD1R65-4 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-18 +CPD1R65-4 InChI InChI=1S/C70H134N2O22P2/c1-5-9-13-17-21-25-26-27-28-32-36-40-44-48-61(78)89-56(47-43-39-35-31-24-20-16-12-8-4)51-60(77)71-63-66(81)65(80)58(91-70(63)94-96(85,86)87)53-88-69-64(72-59(76)49-54(74)45-41-37-33-29-22-18-14-10-6-2)68(67(57(52-73)90-69)93-95(82,83)84)92-62(79)50-55(75)46-42-38-34-30-23-19-15-11-7-3/h54-58,63-70,73-75,80-81H,5-53H2,1-4H3,(H,71,77)(H,72,76)(H2,82,83,84)(H2,85,86,87)/p-6/t54-,55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1 C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-18 +CPD1R65-4 InChIKey KVJISCCZVLKUJV-XJYMGQGYSA-H Marvin 26.1 7 2026-09-18 +CPD1R65-5 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C66H120N2O22P2 -6 Marvin 26.1 7 2026-09-18 +CPD1R65-5 InChI InChI=1S/C66H126N2O22P2/c1-5-9-13-17-21-25-29-33-37-41-50(70)45-55(72)68-60-64(88-58(75)46-51(71)42-38-34-30-26-22-18-14-10-6-2)61(76)54(87-66(60)90-92(81,82)83)49-84-65-59(62(77)63(53(48-69)86-65)89-91(78,79)80)67-56(73)47-52(43-39-35-31-27-23-19-15-11-7-3)85-57(74)44-40-36-32-28-24-20-16-12-8-4/h50-54,59-66,69-71,76-77H,5-49H2,1-4H3,(H,67,73)(H,68,72)(H2,78,79,80)(H2,81,82,83)/p-6/t50-,51-,52-,53-,54-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 C66H120N2O22P2 -6 Marvin 26.1 7 2026-09-18 +CPD1R65-5 InChIKey CQNGICQUUZLGGK-CMUIDXLHSA-H Marvin 26.1 7 2026-09-18 +CPD1R65-6 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=O C28H53O4 -1 Marvin 26.1 7 2026-09-18 +CPD1R65-6 InChI InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/p-1/t26-/m1/s1 C28H53O4 -1 Marvin 26.1 7 2026-09-18 +CPD1R65-6 InChIKey IYESSKQVAKTOQB-AREMUKBSSA-M Marvin 26.1 7 2026-09-18 +CPD1UA-41 SMILE CCCCCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-41 InChI InChI=1S/C13H21O7P/c1-2-3-4-5-6-7-11(14)12-10(8-19-13(12)15)9-20-21(16,17)18/h2-9H2,1H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-41 InChIKey DYLYMJPBHLUYSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD1UA-42 SMILE CCC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C14H21O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-42 InChI InChI=1S/C14H23O7P/c1-3-10(2)6-4-5-7-12(15)13-11(8-20-14(13)16)9-21-22(17,18)19/h10H,3-9H2,1-2H3,(H2,17,18,19)/p-2 C14H21O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-42 InChIKey OWIBRPIOGBWQEE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD1UA-44 SMILE CCCCCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-44 InChI InChI=1S/C13H23O7P/c1-2-3-4-5-6-7-11(14)12-10(8-19-13(12)15)9-20-21(16,17)18/h10,12H,2-9H2,1H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-44 InChIKey GLHGVIZLPUQMJE-CMPLNLGQSA-L Marvin 26.1 7 2026-09-18 +CPD1UA-45 SMILE CCC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C14H23O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-45 InChI InChI=1S/C14H25O7P/c1-3-10(2)6-4-5-7-12(15)13-11(8-20-14(13)16)9-21-22(17,18)19/h10-11,13H,3-9H2,1-2H3,(H2,17,18,19)/p-2/t10?,11-,13+/m0/s1 C14H23O7P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-45 InChIKey FJDRBJXGPUBCIY-QMDRTORHSA-L Marvin 26.1 7 2026-09-18 +CPD1UA-57 SMILE CCC(C)CCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C14H23O8P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-57 InChI InChI=1S/C14H25O8P/c1-3-11(2)6-4-5-7-12(15)8-14(17)21-9-13(16)10-22-23(18,19)20/h11H,3-10H2,1-2H3,(H2,18,19,20)/p-2 C14H23O8P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-57 InChIKey MLTFUWHSPVYQPG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD1UA-58 SMILE CCCCCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C13H21O8P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-58 InChI InChI=1S/C13H23O8P/c1-2-3-4-5-6-7-11(14)8-13(16)20-9-12(15)10-21-22(17,18)19/h2-10H2,1H3,(H2,17,18,19)/p-2 C13H21O8P -2 Marvin 26.1 7 2026-09-18 +CPD1UA-58 InChIKey XRLFLVOHUHGDII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +CPD1YI0-1 SMILE O[C@H](COP([O-])([O-])=O)C(=O)O[As]([O-])([O-])=O C3H4AsO10P -4 Marvin 26.1 7 2026-09-18 +CPD1YI0-1 InChI InChI=1S/C3H8AsO10P/c5-2(1-13-15(10,11)12)3(6)14-4(7,8)9/h2,5H,1H2,(H2,7,8,9)(H2,10,11,12)/p-4/t2-/m1/s1 C3H4AsO10P -4 Marvin 26.1 7 2026-09-18 +CPD1YI0-1 InChIKey NFEPGYRUGCYOSR-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 +CPD1ZN3-1 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)NC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD1ZN3-1 InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 +CPD1ZN3-1 InChIKey OQNJZSIPDMTUAJ-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 +CPD2B4Q-1 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-1 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(63(73)59(13)82-68)84-69-66(76)65(75)64(74)61(47-71)83-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68+,69-/m1/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-1 InChIKey HHOVZBGHCUNDFW-IVYZGNRHSA-K Marvin 26.1 7 2026-09-18 +CPD2B4Q-11 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C33H53N4O18P2 -5 Marvin 26.1 7 2026-09-18 +CPD2B4Q-11 InChI InChI=1S/C33H58N4O18P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(40)17-25(42)35-26-27(34-20(2)39)32(53-22(18-38)28(26)43)54-57(49,50)55-56(47,48)51-19-23-29(44)30(45)31(52-23)37-16-15-24(41)36-33(37)46/h15-16,21-23,26-32,38,40,43-45H,3-14,17-19H2,1-2H3,(H,34,39)(H,35,42)(H,47,48)(H,49,50)(H,36,41,46)/p-5/t21-,22-,23-,26-,27-,28-,29-,30-,31-,32-/m1/s1 C33H53N4O18P2 -5 Marvin 26.1 7 2026-09-18 +CPD2B4Q-11 InChIKey YHUUORQBNTZWRB-FVPKQKIBSA-I Marvin 26.1 7 2026-09-18 +CPD2B4Q-12 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C31H53N4O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-12 InChI InChI=1S/C31H56N4O17P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(37)16-23(39)33-25-24(32)30(50-20(17-36)26(25)40)51-54(46,47)52-53(44,45)48-18-21-27(41)28(42)29(49-21)35-15-14-22(38)34-31(35)43/h14-15,19-21,24-30,36-37,40-42H,2-13,16-18,32H2,1H3,(H,33,39)(H,44,45)(H,46,47)(H,34,38,43)/p-3/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H53N4O17P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-12 InChIKey NVWORSAOHGMAKJ-MPLCHSTDSA-K Marvin 26.1 7 2026-09-18 +CPD2B4Q-13 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C43H73N4O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD2B4Q-13 InChI InChI=1S/C43H78N4O19P2/c1-3-5-7-9-11-12-13-14-16-18-20-21-29(49)25-34(52)44-36-37(45-35(53)26-30(50)22-19-17-15-10-8-6-4-2)42(64-31(27-48)38(36)54)65-68(60,61)66-67(58,59)62-28-32-39(55)40(56)41(63-32)47-24-23-33(51)46-43(47)57/h23-24,29-32,36-42,48-50,54-56H,3-22,25-28H2,1-2H3,(H,44,52)(H,45,53)(H,58,59)(H,60,61)(H,46,51,57)/p-5/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N4O19P2 -5 Marvin 26.1 7 2026-09-18 +CPD2B4Q-13 InChIKey FVUKOZHAJJGOMW-RUAJDYCTSA-I Marvin 26.1 7 2026-09-18 +CPD2B4Q-14 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C34H63N2O11P -4 Marvin 26.1 7 2026-09-18 +CPD2B4Q-14 InChI InChI=1S/C34H67N2O11P/c1-3-5-7-9-11-12-13-14-16-18-20-21-26(38)23-29(40)35-31-32(34(47-48(43,44)45)46-28(25-37)33(31)42)36-30(41)24-27(39)22-19-17-15-10-8-6-4-2/h26-28,31-34,37-39,42H,3-25H2,1-2H3,(H,35,40)(H,36,41)(H2,43,44,45)/p-4/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63N2O11P -4 Marvin 26.1 7 2026-09-18 +CPD2B4Q-14 InChIKey PVKAGZATEOODHV-XQJZMFRCSA-J Marvin 26.1 7 2026-09-18 +CPD2B4Q-15 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C68H125N4O18P -6 Marvin 26.1 7 2026-09-18 +CPD2B4Q-15 InChI InChI=1S/C68H131N4O18P/c1-5-9-13-17-21-23-25-27-31-35-39-41-51(74)45-57(78)69-61-63(71-59(80)47-53(76)43-37-33-29-19-15-11-7-3)67(88-55(49-73)65(61)82)87-50-56-66(83)62(70-58(79)46-52(75)42-40-36-32-28-26-24-22-18-14-10-6-2)64(68(89-56)90-91(84,85)86)72-60(81)48-54(77)44-38-34-30-20-16-12-8-4/h51-56,61-68,73-77,82-83H,5-50H2,1-4H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N4O18P -6 Marvin 26.1 7 2026-09-18 +CPD2B4Q-15 InChIKey FKBCYVKSIAQQIP-QDORLFPLSA-H Marvin 26.1 7 2026-09-18 +CPD2B4Q-16 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C68H124N4O21P2 -8 Marvin 26.1 7 2026-09-18 +CPD2B4Q-16 InChI InChI=1S/C68H132N4O21P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-51(74)45-57(78)69-61-63(71-59(80)47-53(76)43-37-33-29-19-15-11-7-3)68(93-95(86,87)88)91-56(65(61)82)50-89-67-64(72-60(81)48-54(77)44-38-34-30-20-16-12-8-4)62(66(55(49-73)90-67)92-94(83,84)85)70-58(79)46-52(75)42-40-36-32-28-26-24-22-18-14-10-6-2/h51-56,61-68,73-77,82H,5-50H2,1-4H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H2,83,84,85)(H2,86,87,88)/p-8/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N4O21P2 -8 Marvin 26.1 7 2026-09-18 +CPD2B4Q-16 InChIKey WAQDZMKGDUUOAR-QDORLFPLSA-F Marvin 26.1 7 2026-09-18 +CPD2B4Q-17 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C76H135N4O28P2 -9 Marvin 26.1 7 2026-09-18 +CPD2B4Q-17 InChI InChI=1S/C76H144N4O28P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-53(82)45-61(88)77-65-67(79-63(90)47-55(84)43-37-33-29-19-15-11-7-3)74(108-110(99,100)101)104-59(70(65)93)51-102-73-68(80-64(91)48-56(85)44-38-34-30-20-16-12-8-4)66(78-62(89)46-54(83)42-40-36-32-28-26-24-22-18-14-10-6-2)72(107-109(96,97)98)60(105-73)52-103-76(75(94)95)49-57(86)69(92)71(106-76)58(87)50-81/h53-60,65-74,81-87,92-93H,5-52H2,1-4H3,(H,77,88)(H,78,89)(H,79,90)(H,80,91)(H,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N4O28P2 -9 Marvin 26.1 7 2026-09-18 +CPD2B4Q-17 InChIKey LVXVRDBCSMXLKP-ACUQGRCXSA-E Marvin 26.1 7 2026-09-18 +CPD2B4Q-18 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C84H146N4O35P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-18 InChI InChI=1S/C84H156N4O35P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-55(91)45-65(98)85-69-71(87-67(100)47-57(93)43-37-33-29-19-15-11-7-3)80(123-125(112,113)114)117-63(74(69)103)53-115-79-72(88-68(101)48-58(94)44-38-34-30-20-16-12-8-4)70(86-66(99)46-56(92)42-40-36-32-28-26-24-22-18-14-10-6-2)78(122-124(109,110)111)64(118-79)54-116-83(81(105)106)50-62(75(104)77(120-83)61(97)52-90)119-84(82(107)108)49-59(95)73(102)76(121-84)60(96)51-89/h55-64,69-80,89-97,102-104H,5-54H2,1-4H3,(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,105,106)(H,107,108)(H2,109,110,111)(H2,112,113,114)/p-10/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N4O35P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-18 InChIKey VOUSSNYUURSXJI-VHSKNIDJSA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-19 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C100H176N4O36P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-19 InChI InChI=1S/C100H186N4O36P2/c1-6-11-16-21-26-29-32-33-36-39-44-49-54-59-84(117)133-73(58-53-48-43-38-35-31-28-23-18-13-8-3)63-83(116)102-86-88(104-82(115)62-72(109)57-51-46-41-25-20-15-10-5)95(135-79(94(86)139-141(125,126)127)69-132-99(97(121)122)65-77(91(120)93(137-99)76(112)67-106)136-100(98(123)124)64-74(110)89(118)92(138-100)75(111)66-105)131-68-78-90(119)85(101-80(113)60-70(107)55-52-47-42-37-34-30-27-22-17-12-7-2)87(96(134-78)140-142(128,129)130)103-81(114)61-71(108)56-50-45-40-24-19-14-9-4/h70-79,85-96,105-112,118-120H,6-69H2,1-5H3,(H,101,113)(H,102,116)(H,103,114)(H,104,115)(H,121,122)(H,123,124)(H2,125,126,127)(H2,128,129,130)/p-10/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H176N4O36P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-19 InChIKey HUMDBOYKCIOBFQ-RLUYZOBBSA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-2 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C168H303N8O64P2 -7 Marvin 26.1 7 2026-09-18 +CPD2B4Q-2 InChI InChI=1S/C168H310N8O64P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-126(190)221-107(84-79-72-65-58-53-45-40-33-26-19-12-5)91-123(187)174-134-136(176-125(189)93-109(86-78-71-63-35-28-21-14-7)223-128(192)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)161(219-102-118-137(193)133(173-122(186)90-106(183)83-76-69-64-57-52-44-39-32-25-18-11-4)135(162(230-118)240-242(214,215)216)175-124(188)92-108(85-77-70-62-34-27-20-13-6)222-127(191)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)232-121(153(134)239-241(211,212)213)105-220-167(165(207)208)95-113(236-168(166(209)210)94-112(142(198)151(237-168)110(184)96-177)224-163-149(205)148(204)140(196)116(100-181)227-163)155(152(238-167)111(185)97-178)234-164-150(206)156(143(199)117(101-182)228-164)235-160-132(172)147(203)154(120(231-160)104-218-158-130(170)145(201)139(195)115(99-180)226-158)233-159-131(171)146(202)141(197)119(229-159)103-217-157-129(169)144(200)138(194)114(98-179)225-157/h106-121,129-164,177-185,193-206H,8-105,169-172H2,1-7H3,(H,173,186)(H,174,187)(H,175,188)(H,176,189)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)/p-7/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149-,150+,151-,152-,153-,154-,155-,156+,157-,158-,159+,160+,161-,162-,163-,164+,167-,168-/m1/s1 C168H303N8O64P2 -7 Marvin 26.1 7 2026-09-18 +CPD2B4Q-2 InChIKey LGJLZIMDFWENBB-AQAZCEPFSA-G Marvin 26.1 7 2026-09-18 +CPD2B4Q-20 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C116H206N4O37P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-20 InChI InChI=1S/C116H216N4O37P2/c1-7-13-19-25-31-35-39-41-45-49-55-61-67-73-99(132)149-87(71-66-60-54-48-44-38-34-28-22-16-10-4)77-97(130)118-102-104(120-98(131)78-88(72-65-59-52-30-24-18-12-6)150-100(133)74-68-62-56-50-46-42-40-36-32-26-20-14-8-2)111(152-94(110(102)156-158(141,142)143)84-148-115(113(137)138)80-92(107(136)109(154-115)91(127)82-122)153-116(114(139)140)79-89(125)105(134)108(155-116)90(126)81-121)147-83-93-106(135)101(117-95(128)75-85(123)69-64-58-53-47-43-37-33-27-21-15-9-3)103(112(151-93)157-159(144,145)146)119-96(129)76-86(124)70-63-57-51-29-23-17-11-5/h85-94,101-112,121-127,134-136H,7-84H2,1-6H3,(H,117,128)(H,118,130)(H,119,129)(H,120,131)(H,137,138)(H,139,140)(H2,141,142,143)(H2,144,145,146)/p-10/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,115-,116-/m1/s1 C116H206N4O37P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-20 InChIKey VQOSWFCYKKZGAC-MRIPAHRLSA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-21 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C132H236N4O38P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-21 InChI InChI=1S/C132H246N4O38P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-114(147)165-101(84-79-72-65-58-53-45-40-33-26-19-12-5)91-111(144)134-118-120(136-113(146)93-103(86-78-71-63-35-28-21-14-7)167-116(149)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)127(169-109(126(118)173-175(157,158)159)99-164-131(129(153)154)95-107(123(152)125(171-131)106(142)97-138)170-132(130(155)156)94-104(140)121(150)124(172-132)105(141)96-137)163-98-108-122(151)117(133-110(143)90-100(139)83-76-69-64-57-52-44-39-32-25-18-11-4)119(128(168-108)174-176(160,161)162)135-112(145)92-102(85-77-70-62-34-27-20-13-6)166-115(148)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h100-109,117-128,137-142,150-152H,8-99H2,1-7H3,(H,133,143)(H,134,144)(H,135,145)(H,136,146)(H,153,154)(H,155,156)(H2,157,158,159)(H2,160,161,162)/p-10/t100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,131-,132-/m1/s1 C132H236N4O38P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-21 InChIKey QLTZDRBAGMCLIT-GEZSVAAVSA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-24 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C162H291N7O60P2 -8 Marvin 26.1 7 2026-09-18 +CPD2B4Q-24 InChI InChI=1S/C162H299N7O60P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-124(183)211-106(84-79-72-65-58-53-45-40-33-26-19-12-5)91-121(180)167-131-133(169-123(182)93-108(86-78-71-63-35-28-21-14-7)213-126(185)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)155(209-102-117-134(186)130(166-120(179)90-105(176)83-76-69-64-57-52-44-39-32-25-18-11-4)132(156(219-117)229-231(205,206)207)168-122(181)92-107(85-77-70-62-34-27-20-13-6)212-125(184)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)221-119(148(131)228-230(202,203)204)104-210-161(159(198)199)95-112(225-162(160(200)201)94-111(138(190)146(226-162)109(177)96-170)214-157-144(196)143(195)137(189)115(100-174)217-157)150(147(227-161)110(178)97-171)223-158-145(197)151(139(191)116(101-175)218-158)224-154-129(165)142(194)149(222-153-128(164)141(193)136(188)114(99-173)216-153)118(220-154)103-208-152-127(163)140(192)135(187)113(98-172)215-152/h105-119,127-158,170-178,186-197H,8-104,163-165H2,1-7H3,(H,166,179)(H,167,180)(H,168,181)(H,169,182)(H,198,199)(H,200,201)(H2,202,203,204)(H2,205,206,207)/p-8/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145+,146-,147-,148-,149-,150-,151+,152-,153+,154+,155-,156-,157-,158+,161-,162-/m1/s1 C162H291N7O60P2 -8 Marvin 26.1 7 2026-09-18 +CPD2B4Q-24 InChIKey RETBFHFDSUYKCE-LFBKRXHBSA-F Marvin 26.1 7 2026-09-18 +CPD2B4Q-25 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@H](O)[C@H]5N)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C156H279N6O56P2 -9 Marvin 26.1 7 2026-09-18 +CPD2B4Q-25 InChI InChI=1S/C156H288N6O56P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-122(176)201-105(84-79-72-65-58-53-45-40-33-26-19-12-5)91-119(173)160-128-130(162-121(175)93-107(86-78-71-63-35-28-21-14-7)203-124(178)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)149(199-102-116-131(179)127(159-118(172)90-104(169)83-76-69-64-57-52-44-39-32-25-18-11-4)129(150(209-116)218-220(196,197)198)161-120(174)92-106(85-77-70-62-34-27-20-13-6)202-123(177)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)210-117(143(128)217-219(193,194)195)103-200-155(153(189)190)95-111(214-156(154(191)192)94-110(134(182)141(215-156)108(170)96-163)204-151-139(187)138(186)133(181)113(99-166)206-151)145(142(216-155)109(171)97-164)212-152-140(188)146(135(183)114(100-167)207-152)213-148-126(158)137(185)144(115(101-168)208-148)211-147-125(157)136(184)132(180)112(98-165)205-147/h104-117,125-152,163-171,179-188H,8-103,157-158H2,1-7H3,(H,159,172)(H,160,173)(H,161,174)(H,162,175)(H,189,190)(H,191,192)(H2,193,194,195)(H2,196,197,198)/p-9/t104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138+,139-,140+,141-,142-,143-,144-,145-,146+,147+,148+,149-,150-,151-,152+,155-,156-/m1/s1 C156H279N6O56P2 -9 Marvin 26.1 7 2026-09-18 +CPD2B4Q-25 InChIKey BAAPHJYFKVWGID-UWGJJAGPSA-E Marvin 26.1 7 2026-09-18 +CPD2B4Q-26 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C150H267N5O52P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-26 InChI InChI=1S/C150H277N5O52P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-120(168)192-104(84-79-72-65-58-53-45-40-33-26-19-12-5)91-117(165)153-125-127(155-119(167)93-106(86-78-71-63-35-28-21-14-7)194-122(170)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)143(190-101-114-128(171)124(152-116(164)90-103(161)83-76-69-64-57-52-44-39-32-25-18-11-4)126(144(199-114)207-209(187,188)189)154-118(166)92-105(85-77-70-62-34-27-20-13-6)193-121(169)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)200-115(139(125)206-208(184,185)186)102-191-149(147(180)181)95-110(203-150(148(182)183)94-109(131(174)137(204-150)107(162)96-156)195-145-135(178)134(177)130(173)112(99-159)197-145)140(138(205-149)108(163)97-157)201-146-136(179)141(132(175)113(100-160)198-146)202-142-123(151)133(176)129(172)111(98-158)196-142/h103-115,123-146,156-163,171-179H,8-102,151H2,1-7H3,(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)/p-10/t103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,135-,136+,137-,138-,139-,140-,141+,142+,143-,144-,145-,146+,149-,150-/m1/s1 C150H267N5O52P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-26 InChIKey ZPQJLCMWKWZRHA-ODGDRNOMSA-D Marvin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arvin 26.1 7 2026-09-18 +CPD2B4Q-27 InChI InChI=1S/C144H266N4O48P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-118(160)183-103(84-79-72-65-58-53-45-40-33-26-19-12-5)91-115(157)146-122-124(148-117(159)93-105(86-78-71-63-35-28-21-14-7)185-120(162)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)137(181-100-112-125(163)121(145-114(156)90-102(153)83-76-69-64-57-52-44-39-32-25-18-11-4)123(138(189-112)196-198(178,179)180)147-116(158)92-104(85-77-70-62-34-27-20-13-6)184-119(161)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)190-113(135(122)195-197(175,176)177)101-182-143(141(171)172)95-109(136(134(194-143)107(155)97-150)191-140-132(170)130(168)127(165)111(99-152)188-140)192-144(142(173)174)94-108(128(166)133(193-144)106(154)96-149)186-139-131(169)129(167)126(164)110(98-151)187-139/h102-113,121-140,149-155,163-170H,8-101H2,1-7H3,(H,145,156)(H,146,157)(H,147,158)(H,148,159)(H,171,172)(H,173,174)(H2,175,176,177)(H2,178,179,180)/p-10/t102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-,122-,123-,124-,125-,126-,127-,128-,129+,130+,131-,132+,133-,134-,135-,136-,137-,138-,139-,140+,143-,144-/m1/s1 C144H256N4O48P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-27 InChIKey NUUPVROCKSSTIU-UVABBGOSSA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-28 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C138H246N4O43P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-28 InChI InChI=1S/C138H256N4O43P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-116(153)174-102(84-79-72-65-58-53-45-40-33-26-19-12-5)91-113(150)140-120-122(142-115(152)93-104(86-78-71-63-35-28-21-14-7)176-118(155)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)132(180-111(131(120)184-186(166,167)168)100-173-137(135(162)163)95-108(126(159)130(182-137)106(148)97-144)181-138(136(164)165)94-107(125(158)129(183-138)105(147)96-143)177-134-128(161)127(160)124(157)109(98-145)178-134)172-99-110-123(156)119(139-112(149)90-101(146)83-76-69-64-57-52-44-39-32-25-18-11-4)121(133(179-110)185-187(169,170)171)141-114(151)92-103(85-77-70-62-34-27-20-13-6)175-117(154)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h101-111,119-134,143-148,156-161H,8-100H2,1-7H3,(H,139,149)(H,140,150)(H,141,151)(H,142,152)(H,162,163)(H,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,137-,138-/m1/s1 C138H246N4O43P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-28 InChIKey ZNWSQLDNXJOGBP-FDLHZYIASA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-3 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[*])[C@@H]3O)[C@@H]2O)[C@@H]1O C124H199N8O49P2 -2 Marvin 26.1 7 2026-09-18 +CPD2B4Q-30 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)O)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C112H200N4O37P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-30 InChI InChI=1S/C112H210N4O37P2/c1-6-10-14-18-22-24-39-44-50-56-62-66-82(120)71-92(126)113-97-99(115-93(127)72-83(121)67-60-54-47-20-16-12-8-3)108(153-155(141,142)143)147-90(102(97)132)79-144-107-100(116-94(128)73-84(122)68-61-55-48-21-17-13-9-4)98(106(152-154(138,139)140)91(148-107)80-145-111(109(134)135)76-89(103(133)105(150-111)88(125)78-118)149-112(110(136)137)75-86(123)101(131)104(151-112)87(124)77-117)114-95(129)74-85(69-63-57-51-45-40-25-23-19-15-11-7-2)146-96(130)70-64-58-52-46-42-38-36-34-32-30-28-26-27-29-31-33-35-37-41-43-49-53-59-65-81(5)119/h81-91,97-108,117-125,131-133H,6-80H2,1-5H3,(H,113,126)(H,114,129)(H,115,127)(H,116,128)(H,134,135)(H,136,137)(H2,138,139,140)(H2,141,142,143)/p-10/t81?,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N4O37P2 -10 Marvin 26.1 7 2026-09-18 +CPD2B4Q-30 InChIKey GHEZCHSIUKPBTH-ZENBHOHMSA-D Marvin 26.1 7 2026-09-18 +CPD2B4Q-5 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C116H214N4O24P2 -8 Marvin 26.1 7 2026-09-18 +CPD2B4Q-5 InChI InChI=1S/C116H222N4O24P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-106(127)138-97(84-79-72-65-58-53-45-40-33-26-19-12-5)91-103(124)118-110-112(120-105(126)93-99(86-78-71-63-35-28-21-14-7)140-108(129)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)115(141-100(94-121)114(110)143-145(131,132)133)137-95-101-113(130)109(117-102(123)90-96(122)83-76-69-64-57-52-44-39-32-25-18-11-4)111(116(142-101)144-146(134,135)136)119-104(125)92-98(85-77-70-62-34-27-20-13-6)139-107(128)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h96-101,109-116,121-122,130H,8-95H2,1-7H3,(H,117,123)(H,118,124)(H,119,125)(H,120,126)(H2,131,132,133)(H2,134,135,136)/p-8/t96-,97-,98-,99-,100-,101-,109-,110-,111-,112-,113-,114-,115-,116-/m1/s1 C116H214N4O24P2 -8 Marvin 26.1 7 2026-09-18 +CPD2B4Q-5 InChIKey CKBAXKXHQXDFFC-VDFAKFAASA-F Marvin 26.1 7 2026-09-18 +CPD2B4Q-6 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[*])[C@@H]7O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C237H416N16O106P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-7 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-7 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(65(80)60(13)91-73)94-75-70(85)72(67(82)63(48-78)93-75)95-74-69(84)68(83)66(81)62(47-77)92-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 +CPD2B4Q-7 InChIKey KNAKIEWBJYMYAP-JFDIABRGSA-K Marvin 26.1 7 2026-09-18 +CPD2B4Q-8 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 +CPD2B4Q-8 InChI InChI=1S/C82H136N2O25P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-100-110(96,97)109-111(98,99)108-79-68(84-64(15)88)76(69(89)63(14)102-79)105-81-74(94)78(71(91)65(48-85)103-81)107-82-75(95)77(70(90)66(49-86)104-82)106-80-73(93)72(92)67(83-50-87)62(13)101-80/h26,28,30,32,34,36,38,40,42,44,46,50,62-63,65-82,85-86,89-95H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,83,87)(H,84,88)(H,96,97)(H,98,99)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,63-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77+,78+,79-,80-,81-,82-/m1/s1 C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 +CPD2B4Q-8 InChIKey LGIWDNCKVQXHLX-FOFIHUHRSA-J Marvin 26.1 7 2026-09-18 +CPD2B4Q-9 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C89H142N3O29P2 -5 Marvin 26.1 7 2026-09-18 +CPD2B4Q-9 InChI InChI=1S/C89H147N3O29P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-110-122(106,107)121-123(108,109)120-85-72(92-67(16)97)81(73(98)66(15)113-85)116-87-79(104)82(74(99)68(49-93)114-87)117-88-80(105)83(75(100)69(50-94)115-88)118-89-84(77(102)71(91-52-96)65(14)112-89)119-86-78(103)76(101)70(90-51-95)64(13)111-86/h27,29,31,33,35,37,39,41,43,45,47,51-52,64-66,68-89,93-94,98-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,90,95)(H,91,96)(H,92,97)(H,106,107)(H,108,109)/p-5/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,65-,66-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85-,86-,87-,88-,89-/m1/s1 C89H142N3O29P2 -5 Marvin 26.1 7 2026-09-18 +CPD2B4Q-9 InChIKey QVXLMQVTEBOFGS-BKTCIITKSA-I Marvin 26.1 7 2026-09-18 +CPD2DNV-1 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC C40H75NO12P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-1 InChI InChI=1S/C40H78NO12P/c1-3-5-7-9-11-13-15-16-18-20-21-23-25-27-32(43)29-35(45)41-37-39(38(47)34(31-42)51-40(37)53-54(48,49)50)52-36(46)30-33(44)28-26-24-22-19-17-14-12-10-8-6-4-2/h32-34,37-40,42-44,47H,3-31H2,1-2H3,(H,41,45)(H2,48,49,50)/p-3/t32-,33-,34-,37-,38-,39-,40-/m1/s1 C40H75NO12P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-1 InChIKey YAAFMSXHKVCUNP-KSZNJDSBSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-11 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C122H226N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD2DNV-11 InChI InChI=1S/C122H231N3O32P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-107(133)149-99(83-77-71-65-59-52-41-35-29-23-17-11-5)91-106(132)125-112-118(154-110(136)92-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)150-108(134)86-80-74-67-61-53-42-36-30-24-18-12-6)116(156-158(141,142)143)104(96-147-122(121(139)140)93-101(129)113(137)115(155-122)102(130)94-126)152-119(112)146-95-103-114(138)117(153-109(135)90-98(128)82-76-70-64-57-51-40-34-28-22-16-10-4)111(120(151-103)157-159(144,145)148-88-87-123)124-105(131)89-97(127)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-104,111-120,126-130,137-138H,7-96,123H2,1-6H3,(H,124,131)(H,125,132)(H,139,140)(H,144,145)(H2,141,142,143)/p-5/t97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,122-/m1/s1 C122H226N3O32P2 -5 Marvin 26.1 7 2026-09-18 +CPD2DNV-11 InChIKey JFEBDMYNROMPQY-SLCGTEGASA-I Marvin 26.1 7 2026-09-18 +CPD2DNV-12 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C122H227N3O29P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-12 InChI InChI=1S/C122H230N3O29P/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-107(133)147-99(83-77-71-65-59-52-41-35-29-23-17-11-5)91-106(132)125-111-117(152-110(136)92-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)148-108(134)86-80-74-67-61-53-42-36-30-24-18-12-6)115(139)104(96-145-122(121(140)141)93-101(129)113(137)116(153-122)102(130)94-126)149-119(111)144-95-103-114(138)118(151-109(135)90-98(128)82-76-70-64-57-51-40-34-28-22-16-10-4)112(120(150-103)154-155(142,143)146-88-87-123)124-105(131)89-97(127)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-104,111-120,126-130,137-139H,7-96,123H2,1-6H3,(H,124,131)(H,125,132)(H,140,141)(H,142,143)/p-3/t97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,122-/m1/s1 C122H227N3O29P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-12 InChIKey KHBZRBJGXYTPKO-SLCGTEGASA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-13 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C90H167N3O26P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-13 InChI InChI=1S/C90H170N3O26P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-77(101)114-70(57-53-49-45-41-36-28-24-20-16-12-8-4)63-76(100)92-79-84(106)82(104)74(67-112-90(89(107)108)64-71(97)81(103)85(118-90)72(98)65-94)115-87(79)111-66-73-83(105)86(117-78(102)62-69(96)56-52-48-44-39-35-27-23-19-15-11-7-3)80(88(116-73)119-120(109,110)113-60-59-91)93-75(99)61-68(95)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h68-74,79-88,94-98,103-106H,5-67,91H2,1-4H3,(H,92,100)(H,93,99)(H,107,108)(H,109,110)/p-3/t68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,90-/m1/s1 C90H167N3O26P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-13 InChIKey SKZWECWRGITHFP-OMQAEXHOSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-14 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C97H179N3O32P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-14 InChI InChI=1S/C97H182N3O32P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-79(110)125-71(57-53-49-45-41-36-28-24-20-16-12-8-4)63-78(109)99-81-85(114)83(112)76(68-123-97(96(118)119)64-72(105)90(91(131-97)74(107)66-102)130-95-88(117)86(115)87(116)89(129-95)73(106)65-101)126-93(81)122-67-75-84(113)92(128-80(111)62-70(104)56-52-48-44-39-35-27-23-19-15-11-7-3)82(94(127-75)132-133(120,121)124-60-59-98)100-77(108)61-69(103)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h69-76,81-95,101-107,112-117H,5-68,98H2,1-4H3,(H,99,109)(H,100,108)(H,118,119)(H,120,121)/p-3/t69-,70-,71-,72-,73+,74-,75-,76-,81-,82-,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,97-/m1/s1 C97H179N3O32P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-14 InChIKey SSRCTIGLSYBIEP-FRHKQKJUSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-15 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C104H191N3O38P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-15 InChI InChI=1S/C104H194N3O38P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-81(119)136-72(57-53-49-45-41-36-28-24-20-16-12-8-4)63-80(118)106-83-87(123)85(121)78(69-134-104(103(129)130)64-73(113)95(96(144-104)76(116)67-110)142-102-92(128)98(91(127)94(141-102)75(115)66-109)143-101-90(126)88(124)89(125)93(140-101)74(114)65-108)137-99(83)133-68-77-86(122)97(139-82(120)62-71(112)56-52-48-44-39-35-27-23-19-15-11-7-3)84(100(138-77)145-146(131,132)135-60-59-105)107-79(117)61-70(111)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h70-78,83-102,108-116,121-128H,5-69,105H2,1-4H3,(H,106,118)(H,107,117)(H,129,130)(H,131,132)/p-3/t70-,71-,72-,73-,74-,75+,76-,77-,78-,83-,84-,85-,86-,87-,88+,89+,90+,91-,92+,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,104-/m1/s1 C104H191N3O38P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-15 InChIKey JGQJHCYYFXBSTI-OKLNQXHXSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-16 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C111H203N3O44P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-16 InChI InChI=1S/C111H206N3O44P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-83(128)147-73(57-53-49-45-41-36-28-24-20-16-12-8-4)63-82(127)113-85-89(132)87(130)80(70-145-111(110(140)141)64-74(121)100(101(157-111)78(125)68-118)154-108-96(139)103(95(138)99(152-108)77(124)67-117)155-109-104(93(136)92(135)98(153-109)76(123)66-116)156-107-94(137)90(133)91(134)97(151-107)75(122)65-115)148-105(85)144-69-79-88(131)102(150-84(129)62-72(120)56-52-48-44-39-35-27-23-19-15-11-7-3)86(106(149-79)158-159(142,143)146-60-59-112)114-81(126)61-71(119)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h71-80,85-109,115-125,130-139H,5-70,112H2,1-4H3,(H,113,127)(H,114,126)(H,140,141)(H,142,143)/p-3/t71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95-,96+,97-,98-,99-,100-,101-,102-,103+,104+,105-,106-,107+,108-,109+,111-/m1/s1 C111H203N3O44P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-16 InChIKey RKFZELQOFWWHJQ-JHZPZKKMSA-K Marvin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arvin 26.1 7 2026-09-18 +CPD2DNV-17 InChI InChI=1S/C117H216N3O49P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-85(134)157-74(57-53-49-45-41-36-28-24-20-16-12-8-4)63-84(133)119-87-92(139)90(137)82(159-110(87)154-70-81-91(138)107(161-86(135)62-73(126)56-52-48-44-39-35-27-23-19-15-11-7-3)88(111(160-81)169-170(151,152)156-60-59-118)120-83(132)61-72(125)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2)71-155-117(116(149)150)64-75(127)105(106(168-117)78(130)67-123)165-114-101(148)108(100(147)103(162-114)77(129)66-122)166-115-109(97(144)96(143)102(164-115)76(128)65-121)167-113-99(146)94(141)95(142)104(163-113)79(131)69-153-112-98(145)93(140)89(136)80(68-124)158-112/h72-82,87-115,121-131,136-148H,5-71,118H2,1-4H3,(H,119,133)(H,120,132)(H,149,150)(H,151,152)/p-3/t72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,87-,88-,89+,90-,91-,92-,93+,94+,95+,96+,97+,98-,99+,100-,101+,102-,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-,114-,115-,117-/m1/s1 C117H213N3O49P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-17 InChIKey UKJTZFZNKFKZBK-HRDYNUEFSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-18 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H]([C@H](O)CO[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C123H223N3O54P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-18 InChI InChI=1S/C123H226N3O54P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-87(141)166-75(57-53-49-45-41-36-28-24-20-16-12-8-4)63-86(140)125-89-94(146)92(144)84(169-115(89)163-71-83-93(145)112(171-88(142)62-74(133)56-52-48-44-39-35-27-23-19-15-11-7-3)90(116(170-83)180-181(160,161)165-60-59-124)126-85(139)61-73(132)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2)72-164-123(122(158)159)64-76(134)109(110(179-123)79(137)67-129)175-120-105(157)113(104(156)107(172-120)78(136)66-128)177-121-114(99(151)98(150)106(174-121)77(135)65-127)178-119-102(154)96(148)97(149)108(173-119)80(138)70-162-117-103(155)100(152)111(82(69-131)168-117)176-118-101(153)95(147)91(143)81(68-130)167-118/h73-84,89-121,127-138,143-157H,5-72,124H2,1-4H3,(H,125,140)(H,126,139)(H,158,159)(H,160,161)/p-3/t73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102+,103-,104-,105+,106-,107-,108-,109-,110-,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,123-/m1/s1 C123H223N3O54P -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-18 InChIKey MUWGLRQKQFMZCF-FKCDQASESA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-2 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C80H149N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD2DNV-2 InChI InChI=1S/C80H153N2O20P/c1-5-9-13-17-21-25-29-31-35-39-42-46-50-54-64(85)58-70(89)82-74-78(101-72(91)60-66(87)56-52-47-43-38-34-28-24-20-16-12-8-4)76(93)68(99-80(74)102-103(94,95)96)62-97-79-73(81-69(88)57-63(84)53-49-45-41-37-33-27-23-19-15-11-7-3)77(75(92)67(61-83)98-79)100-71(90)59-65(86)55-51-48-44-40-36-32-30-26-22-18-14-10-6-2/h63-68,73-80,83-87,92-93H,5-62H2,1-4H3,(H,81,88)(H,82,89)(H2,94,95,96)/p-4/t63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H149N2O20P -4 Marvin 26.1 7 2026-09-18 +CPD2DNV-2 InChIKey OWDNOBUMYHPKTG-KWVPDRRSSA-J Marvin 26.1 7 2026-09-18 +CPD2DNV-23 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C82H156N3O19P -2 Marvin 26.1 7 2026-09-18 +CPD2DNV-23 InChI InChI=1S/C82H158N3O19P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-73(91)100-68(57-53-49-45-41-36-28-24-20-16-12-8-4)63-72(90)84-75-79(95)77(93)69(64-86)101-81(75)98-65-70-78(94)80(103-74(92)62-67(88)56-52-48-44-39-35-27-23-19-15-11-7-3)76(82(102-70)104-105(96,97)99-60-59-83)85-71(89)61-66(87)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h66-70,75-82,86-88,93-95H,5-65,83H2,1-4H3,(H,84,90)(H,85,89)(H,96,97)/p-2/t66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1 C82H156N3O19P -2 Marvin 26.1 7 2026-09-18 +CPD2DNV-23 InChIKey UWWVQZZBIWQWSN-SQFYQTHXSA-L Marvin 26.1 7 2026-09-18 +CPD2DNV-24 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C76H124NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-24 InChI InChI=1S/C76H127NO22P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-92-100(88,89)99-101(90,91)98-74-64(77-61(14)80)72(66(83)63(48-79)94-74)96-76-70(87)73(65(82)60(13)93-76)97-75-69(86)67(84)68(85)71(95-75)62(81)47-78/h25,27,29,31,33,35,37,39,41,43,45,60,62-76,78-79,81-87H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,77,80)(H,88,89)(H,90,91)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+/m0/s1 C76H124NO22P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-24 InChIKey RZPZPQTWGRJSQF-GHVMNWEVSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-25 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C82H134NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-25 InChI InChI=1S/C82H137NO27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-101-111(97,98)110-112(99,100)109-79-66(83-62(14)87)77(69(90)64(48-85)103-79)107-82-75(96)78(67(88)61(13)102-82)108-81-74(95)71(92)72(93)76(106-81)65(49-86)105-80-73(94)70(91)68(89)63(47-84)104-80/h25,27,29,31,33,35,37,39,41,43,45,61,63-82,84-86,88-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,83,87)(H,97,98)(H,99,100)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75-,76+,77+,78+,79+,80+,81+,82+/m0/s1 C82H134NO27P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-25 InChIKey KJWXBPJHKKSRBZ-AZSBQXGLSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-26 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C88H144NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-26 InChI InChI=1S/C88H147NO32P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-111-122(106,107)121-123(108,109)120-84-68(89-63(14)93)82(72(97)65(48-91)113-84)118-88-80(105)83(69(94)62(13)112-88)119-87-79(104)75(100)76(101)81(117-87)66(49-92)115-86-78(103)74(99)71(96)67(116-86)50-110-85-77(102)73(98)70(95)64(47-90)114-85/h25,27,29,31,33,35,37,39,41,43,45,62,64-88,90-92,94-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,89,93)(H,106,107)(H,108,109)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78+,79-,80-,81+,82+,83+,84+,85-,86-,87+,88+/m0/s1 C88H144NO32P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-26 InChIKey JWISTGDDIQAEBG-CJQSNTCISA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-27 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C94H154NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-27 InChI InChI=1S/C94H157NO37P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-121-133(115,116)132-134(117,118)131-89-70(95-64(14)99)87(75(104)66(48-97)123-89)129-94-85(114)88(71(100)63(13)122-94)130-93-84(113)79(108)80(109)86(128-93)67(49-98)125-92-83(112)78(107)74(103)69(127-92)51-120-91-82(111)77(106)73(102)68(126-91)50-119-90-81(110)76(105)72(101)65(47-96)124-90/h25,27,29,31,33,35,37,39,41,43,45,63,65-94,96-98,100-114H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,95,99)(H,115,116)(H,117,118)/p-3/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t63-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84-,85-,86+,87+,88+,89+,90-,91-,92-,93+,94+/m0/s1 C94H154NO37P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-27 InChIKey LZCNYKMRTRZJLZ-YHGWDBGISA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-28 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C100H164NO42P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-28 InChI InChI=1S/C100H167NO42P2/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-130-144(124,125)143-145(126,127)142-94-72(101-65(14)106)91(77(111)67(48-103)132-94)139-100-89(123)92(73(107)64(13)131-100)140-99-87(121)82(116)83(117)90(138-99)69(50-105)135-97-85(119)81(115)76(110)71(137-97)52-128-95-84(118)80(114)75(109)70(136-95)51-129-96-88(122)93(78(112)68(49-104)133-96)141-98-86(120)79(113)74(108)66(47-102)134-98/h25,27,29,31,33,35,37,39,41,43,45,64,66-100,102-105,107-123H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,101,106)(H,124,125)(H,126,127)/p-3/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t64-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84+,85+,86+,87-,88+,89-,90+,91+,92+,93-,94+,95-,96-,97-,98+,99+,100+/m0/s1 C100H164NO42P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-28 InChIKey VLXBKAVNXAYIFK-NNXCNTITSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-29 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C107H176NO48P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-29 InChI InChI=1S/C107H179NO48P2/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-141-157(135,136)156-158(137,138)155-100-74(108-66(14)114)96(78(119)68(48-110)143-100)151-106-92(133)97(75(116)65(13)142-106)152-105-90(131)84(125)86(127)95(150-105)71(51-113)146-103-88(129)82(123)77(118)73(148-103)53-139-101-87(128)81(122)76(117)72(147-101)52-140-102-91(132)98(79(120)69(49-111)144-102)154-107-93(134)99(80(121)70(50-112)145-107)153-104-89(130)83(124)85(126)94(149-104)67(115)47-109/h25,27,29,31,33,35,37,39,41,43,45,65,67-107,109-113,115-134H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,108,114)(H,135,136)(H,137,138)/p-3/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t65-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91+,92-,93+,94+,95+,96+,97+,98-,99-,100+,101-,102-,103-,104+,105+,106+,107+/m0/s1 C107H176NO48P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-29 InChIKey QELVMWBXKRCQQT-FLNSXZEKSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-3 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C80H148N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-3 InChI InChI=1S/C80H154N2O23P2/c1-5-9-13-17-21-25-29-31-35-39-42-46-49-53-63(84)57-69(88)81-73-77(102-71(90)59-65(86)55-51-47-43-38-34-28-24-20-16-12-8-4)75(92)68(101-80(73)105-107(96,97)98)62-99-79-74(82-70(89)58-64(85)54-50-45-41-37-33-27-23-19-15-11-7-3)78(76(67(61-83)100-79)104-106(93,94)95)103-72(91)60-66(87)56-52-48-44-40-36-32-30-26-22-18-14-10-6-2/h63-68,73-80,83-87,92H,5-62H2,1-4H3,(H,81,88)(H,82,89)(H2,93,94,95)(H2,96,97,98)/p-6/t63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H148N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-3 InChIKey CEQXPKFEIWUCPU-KWVPDRRSSA-H Marvin 26.1 7 2026-09-18 +CPD2DNV-30 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]8O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C114H188NO54P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-30 InChI InChI=1S/C114H191NO54P2/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-152-170(146,147)169-171(148,149)168-106-76(115-67(14)122)101(80(128)70(49-118)154-106)163-112-95(143)102(77(125)66(13)153-112)164-111-92(140)86(134)88(136)100(162-111)73(52-121)157-109-90(138)84(132)79(127)75(159-109)54-150-107-89(137)83(131)78(126)74(158-107)53-151-108-94(142)103(81(129)71(50-119)155-108)165-113-96(144)104(82(130)72(51-120)156-113)166-114-97(145)105(93(141)99(161-114)69(124)48-117)167-110-91(139)85(133)87(135)98(160-110)68(123)47-116/h25,27,29,31,33,35,37,39,41,43,45,66,68-114,116-121,123-145H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,115,122)(H,146,147)(H,148,149)/p-3/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t66-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86-,87-,88-,89+,90+,91-,92-,93+,94+,95-,96+,97-,98+,99+,100+,101+,102+,103-,104-,105-,106+,107-,108-,109-,110+,111+,112+,113+,114+/m0/s1 C114H188NO54P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-30 InChIKey ISWRKPPEVDKSER-CCAZMQTJSA-K Marvin 26.1 7 2026-09-18 +CPD2DNV-31 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]8O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]9O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C121H200NO60P2 -3 Marvin 26.1 7 2026-09-18 +CPD2DNV-31 InChI InChI=1S/C121H203NO60P2/c1-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)45-46-163-183(157,158)182-184(159,160)181-112-78(122-68(14)130)106(82(137)72(50-126)165-112)175-118-98(153)107(79(134)67(13)164-118)176-117-94(149)88(143)90(145)105(174-117)75(53-129)168-115-92(147)86(141)81(136)77(170-115)55-161-113-91(146)85(140)80(135)76(169-113)54-162-114-97(152)108(83(138)73(51-127)166-114)177-119-99(154)109(84(139)74(52-128)167-119)178-120-101(156)111(96(151)104(172-120)71(133)49-125)180-121-100(155)110(95(150)103(173-121)70(132)48-124)179-116-93(148)87(142)89(144)102(171-116)69(131)47-123/h25,27,29,31,33,35,37,39,41,43,45,67,69-121,123-129,131-156H,15-24,26,28,30,32,34,36,38,40,42,44,46-55H2,1-14H3,(H,122,130)(H,157,158)(H,159,160)/p-3/b57-27+,58-29+,59-31-,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-/t67-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98-,99+,100-,101-,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112+,113-,114-,115-,116+,117+,118+,119+,120+,121+/m0/s1 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InChI=1S/C181H302N4O102P2/c1-68(2)31-21-32-69(3)33-22-34-70(4)35-23-36-71(5)37-24-38-72(6)39-25-40-73(7)41-26-42-74(8)43-27-44-75(9)45-28-46-76(10)47-29-48-77(11)49-30-50-78(12)51-52-250-288(244,245)287-289(246,247)286-166-102(182-83(17)199)151(114(214)92(58-191)255-166)274-175-139(239)155(109(209)82(16)254-175)279-174-135(235)124(224)126(226)147(270-174)96(62-195)264-172-133(233)123(223)113(213)101(266-172)67-248-167-129(229)122(222)112(212)100(265-167)66-249-168-138(238)156(115(215)93(59-192)256-168)280-177-141(241)158(117(217)95(61-194)259-177)281-178-142(242)159(136(236)145(267-178)88(204)54-187)282-179-143(243)160(137(237)146(268-179)89(205)55-188)283-181-162(128(228)127(227)144(269-181)87(203)53-186)285-165-105(185-86(20)202)154(277-171-132(232)120(220)108(208)81(15)253-171)150(99(65-198)263-165)273-180-161(125(225)111(211)91(57-190)260-180)284-164-104(184-85(19)201)153(276-170-131(231)119(219)107(207)80(14)252-170)149(98(64-197)262-164)272-176-140(240)157(116(216)94(60-193)258-176)278-163-103(183-84(18)200)152(275-169-130(230)118(218)106(206)79(13)251-169)148(97(63-196)261-163)271-173-134(234)121(221)110(210)90(56-189)257-173/h31,33,35,37,39,41,43,45,47,49,51,79-82,87-181,186-198,203-243H,21-30,32,34,36,38,40,42,44,46,48,50,52-67H2,1-20H3,(H,182,199)(H,183,200)(H,184,201)(H,185,202)(H,244,245)(H,246,247)/p-6/b69-33+,70-35+,71-37-,72-39-,73-41-,74-43-,75-45-,76-47-,77-49-,78-51-/t79-,80-,81-,82-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110-,111-,112+,113+,114+,115+,116-,117+,118+,119+,120+,121-,122-,123-,124-,125-,126-,127-,128-,129+,130-,131-,132-,133+,134+,135-,136+,137+,138+,139-,140+,141+,142-,143-,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156-,157-,158-,159-,160-,161+,162-,163-,164+,165+,166+,167-,168-,169-,170-,171-,172-,173-,174+,175+,176-,177+,178+,179+,180-,181+/m0/s1 C181H296N4O102P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-40 InChIKey CJXHQTLMQXZWIY-ZPXJEBACSA-H Marvin 26.1 7 2026-09-18 +CPD2DNV-41 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@H]6[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](O[C@@H]9[C@H](O)[C@@H](O[C@@H]%10[C@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@H](OC[C@H]%13O[C@H](OC[C@H]%14O[C@H](O[C@H](CO)[C@H]%15O[C@H](O[C@@H]%16[C@H](O)[C@H](C)O[C@H](O[C@H]%17[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%17N=C(C)[O-])[C@H]%16O)[C@@H](O)[C@@H](O)[C@@H]%15O)[C@H](O)[C@@H](O)[C@@H]%14O)[C@H](O)[C@@H](O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)O[C@H]([C@H](O)CO)[C@H]%10O)O[C@H]([C@H](O)CO)[C@H]9O)O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]8O)[C@H](N=C(C)[O-])[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@H](O)[C@@H]6O)[C@H](N=C(C)[O-])[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](N=C(C)[O-])[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C187H306N4O106P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-41 InChI InChI=1S/C187H312N4O106P2/c1-69(2)32-22-33-70(3)34-23-35-71(4)36-24-37-72(5)38-25-39-73(6)40-26-41-74(7)42-27-43-75(8)44-28-45-76(9)46-29-47-77(10)48-30-49-78(11)50-31-51-79(12)52-53-258-298(252,253)297-299(254,255)296-171-104(188-85(18)205)155(117(221)94(59-197)264-171)283-180-143(247)159(112(216)84(17)263-180)288-179-139(243)127(231)130(234)151(279-179)98(63-201)273-178-138(242)126(230)116(220)103(275-178)68-256-172-133(237)125(229)115(219)102(274-172)67-257-173-142(246)160(118(222)95(60-198)265-173)289-182-145(249)162(120(224)97(62-200)267-182)290-183-146(250)163(140(244)149(276-183)90(210)55-193)291-184-147(251)164(141(245)150(277-184)91(211)56-194)292-187-167(132(236)131(235)148(278-187)89(209)54-192)294-170-107(191-88(21)208)158(286-176-136(240)123(227)110(214)82(15)261-176)154(101(66-204)272-170)281-185-165(128(232)113(217)92(57-195)268-185)293-169-106(190-87(20)207)156(284-174-134(238)121(225)108(212)80(13)259-174)152(99(64-202)271-169)280-181-144(248)161(119(223)96(61-199)266-181)287-168-105(189-86(19)206)157(285-175-135(239)122(226)109(213)81(14)260-175)153(100(65-203)270-168)282-186-166(129(233)114(218)93(58-196)269-186)295-177-137(241)124(228)111(215)83(16)262-177/h32,34,36,38,40,42,44,46,48,50,52,80-84,89-187,192-204,209-251H,22-31,33,35,37,39,41,43,45,47,49,51,53-68H2,1-21H3,(H,188,205)(H,189,206)(H,190,207)(H,191,208)(H,252,253)(H,254,255)/p-6/b70-34+,71-36+,72-38-,73-40-,74-42-,75-44-,76-46-,77-48-,78-50-,79-52-/t80-,81-,82-,83-,84-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138+,139-,140+,141+,142+,143-,144+,145+,146-,147-,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160-,161-,162-,163-,164-,165+,166+,167-,168-,169+,170+,171+,172-,173-,174-,175-,176-,177-,178-,179+,180+,181-,182+,183+,184+,185-,186-,187+/m0/s1 C187H306N4O106P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-41 InChIKey GADFYTMNQOLWLW-XJBFKPQSSA-H Marvin 26.1 7 2026-09-18 +CPD2DNV-42 SMILE [NH3+]CCCCNC(F)=N C5H13FN3 1 Marvin 26.1 7 2026-09-18 +CPD2DNV-42 InChI InChI=1S/C5H12FN3/c6-5(8)9-4-2-1-3-7/h1-4,7H2,(H2,8,9)/p+1 C5H13FN3 1 Marvin 26.1 7 2026-09-18 +CPD2DNV-42 InChIKey JWVRFTMTEFDMHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD2DNV-43 SMILE [NH3+]CCCCNC(Cl)=[NH2+] C5H14ClN3 2 Marvin 26.1 7 2026-09-18 +CPD2DNV-43 InChI InChI=1S/C5H12ClN3/c6-5(8)9-4-2-1-3-7/h1-4,7H2,(H2,8,9)/p+2 C5H14ClN3 2 Marvin 26.1 7 2026-09-18 +CPD2DNV-43 InChIKey UVUHNGZPIQBVSD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CPD2DNV-5 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C96H170N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD2DNV-5 InChI InChI=1S/C96H178N2O37P2/c1-5-9-13-17-21-25-29-31-35-39-42-46-49-53-67(101)57-77(108)97-81-89(129-79(110)59-69(103)55-51-47-43-38-34-28-24-20-16-12-8-4)85(114)75(127-92(81)135-137(122,123)124)65-125-91-82(98-78(109)58-68(102)54-50-45-41-37-33-27-23-19-15-11-7-3)90(130-80(111)60-70(104)56-52-48-44-40-36-32-30-26-22-18-14-10-6-2)88(134-136(119,120)121)76(128-91)66-126-95(93(115)116)62-74(84(113)87(132-95)73(107)64-100)131-96(94(117)118)61-71(105)83(112)86(133-96)72(106)63-99/h67-76,81-92,99-107,112-114H,5-66H2,1-4H3,(H,97,108)(H,98,109)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H170N2O37P2 -8 Marvin 26.1 7 2026-09-18 +CPD2DNV-5 InChIKey DPZJODFIKHXYGR-PZSIGWFVSA-F Marvin 26.1 7 2026-09-18 +CPD2DNV-6 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCCCC C114H204N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD2DNV-6 InChI InChI=1S/C114H212N2O38P2/c1-6-11-16-21-26-31-36-39-40-43-48-53-58-63-68-73-96(127)145-87(72-67-62-57-52-45-35-30-25-20-15-10-5)77-95(126)116-100-108(149-98(129)76-86(121)71-66-61-56-51-47-42-38-33-28-23-18-13-8-3)106(153-155(137,138)139)93(83-144-113(111(133)134)79-91(102(131)105(151-113)90(124)81-118)150-114(112(135)136)78-88(122)101(130)104(152-114)89(123)80-117)147-109(100)143-82-92-103(132)107(148-97(128)75-85(120)70-65-60-55-49-44-34-29-24-19-14-9-4)99(110(146-92)154-156(140,141)142)115-94(125)74-84(119)69-64-59-54-50-46-41-37-32-27-22-17-12-7-2/h84-93,99-110,117-124,130-132H,6-83H2,1-5H3,(H,115,125)(H,116,126)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H204N2O38P2 -8 Marvin 26.1 7 2026-09-18 +CPD2DNV-6 InChIKey NMLPBYMKBALXGR-FUXFHGLKSA-F Marvin 26.1 7 2026-09-18 +CPD2DNV-7 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C128H230N2O39P2 -8 Marvin 26.1 7 2026-09-18 +CPD2DNV-7 InChI InChI=1S/C128H238N2O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)159-99(83-77-71-65-59-52-41-35-29-23-17-11-5)89-108(139)130-114-122(164-112(143)90-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)160-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(168-170(151,152)153)106(96-158-127(125(147)148)92-104(116(145)119(166-127)103(137)94-132)165-128(126(149)150)91-101(135)115(144)118(167-128)102(136)93-131)162-123(114)157-95-105-117(146)121(163-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(124(161-105)169-171(154,155)156)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-146H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,147,148)(H,149,150)(H2,151,152,153)(H2,154,155,156)/p-8/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,127-,128-/m1/s1 C128H230N2O39P2 -8 Marvin 26.1 7 2026-09-18 +CPD2DNV-7 InChIKey DHVQQCKMQAJNNP-OFQBUTOVSA-F Marvin 26.1 7 2026-09-18 +CPD2DNV-8 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C128H231N2O36P -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-8 InChI InChI=1S/C128H237N2O36P/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)157-99(83-77-71-65-59-52-41-35-29-23-17-11-5)89-108(139)130-114-122(162-112(143)90-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)158-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(166-167(152,153)154)106(96-156-127(125(148)149)92-104(116(145)119(164-127)103(137)94-132)163-128(126(150)151)91-101(135)115(144)118(165-128)102(136)93-131)160-124(114)155-95-105-117(146)121(161-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(123(147)159-105)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-147H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,148,149)(H,150,151)(H2,152,153,154)/p-6/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,127-,128-/m1/s1 C128H231N2O36P -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-8 InChIKey SNQCZLYWOFNGET-CHQCKWDCSA-H Marvin 26.1 7 2026-09-18 +CPD2DNV-9 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C130H237N3O39P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-9 InChI InChI=1S/C130H243N3O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-111(143)162-101(83-77-71-65-59-52-41-35-29-23-17-11-5)91-110(142)133-116-124(167-114(146)92-102(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)163-112(144)86-80-74-67-61-53-42-36-30-24-18-12-6)122(171-173(154,155)156)108(98-160-129(127(150)151)94-106(118(148)121(169-129)105(140)96-135)168-130(128(152)153)93-103(138)117(147)120(170-130)104(139)95-134)165-125(116)159-97-107-119(149)123(166-113(145)90-100(137)82-76-70-64-57-51-40-34-28-22-16-10-4)115(126(164-107)172-174(157,158)161-88-87-131)132-109(141)89-99(136)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h99-108,115-126,134-140,147-149H,7-98,131H2,1-6H3,(H,132,141)(H,133,142)(H,150,151)(H,152,153)(H,157,158)(H2,154,155,156)/p-6/t99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H237N3O39P2 -6 Marvin 26.1 7 2026-09-18 +CPD2DNV-9 InChIKey COMLULNXIYHTDC-AEILIXROSA-H Marvin 26.1 7 2026-09-18 +CPD2G6Z-10 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[NH3+] C100H178N3O37P3 -8 Marvin 26.1 7 2026-09-18 +CPD2G6Z-10 InChI InChI=1S/C100H186N3O37P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-84(110)130-75(59-53-49-43-37-33-27-21-15-9-3)65-83(109)103-90-96(136-87(113)67-76(60-54-47-40-29-23-17-11-5)131-86(112)66-77(132-88(114)69-101)61-55-48-41-30-24-18-12-6)94(139-142(122,123)124)81(72-129-100(99(117)118)68-79(138-141(119,120)121)91(115)93(137-100)78(107)70-104)134-97(90)128-71-80-92(116)95(135-85(111)64-74(106)58-52-45-39-28-22-16-10-4)89(98(133-80)140-143(125,126)127)102-82(108)63-73(105)57-51-46-42-36-32-26-20-14-8-2/h73-81,89-98,104-107,115-116H,7-72,101H2,1-6H3,(H,102,108)(H,103,109)(H,117,118)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)/p-8/t73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,100-/m1/s1 C100H178N3O37P3 -8 Marvin 26.1 7 2026-09-18 +CPD2G6Z-10 InChIKey ZLZMZHADXVVVMJ-DRWJBZHBSA-F Marvin 26.1 7 2026-09-18 +CPD2G6Z-11 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)OC(=O)CN=C([O-])C[NH3+] C102H180N4O38P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-11 InChI InChI=1S/C102H189N4O38P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-86(114)134-76(59-53-49-43-37-33-27-21-15-9-3)65-84(112)106-92-98(140-89(117)67-77(60-54-47-40-29-23-17-11-5)135-88(116)66-78(61-55-48-41-30-24-18-12-6)136-90(118)70-104-85(113)69-103)96(143-146(126,127)128)82(73-133-102(101(121)122)68-80(142-145(123,124)125)93(119)95(141-102)79(110)71-107)138-99(92)132-72-81-94(120)97(139-87(115)64-75(109)58-52-45-39-28-22-16-10-4)91(100(137-81)144-147(129,130)131)105-83(111)63-74(108)57-51-46-42-36-32-26-20-14-8-2/h74-82,91-100,107-110,119-120H,7-73,103H2,1-6H3,(H,104,113)(H,105,111)(H,106,112)(H,121,122)(H2,123,124,125)(H2,126,127,128)(H2,129,130,131)/p-9/t74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 C102H180N4O38P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-11 InChIKey UMWQOLCMVBCATC-MKBDBFLPSA-E Marvin 26.1 7 2026-09-18 +CPD2G6Z-15 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD2G6Z-15 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 +CPD2G6Z-15 InChIKey HLYRGTJGHUAMMH-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 +CPD2G6Z-3 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C90H164N2O26P2 -6 Marvin 26.1 7 2026-09-18 +CPD2G6Z-3 InChI InChI=1S/C90H170N2O26P2/c1-7-13-19-25-31-34-35-38-44-50-56-62-79(99)111-73(60-54-49-43-37-33-27-21-15-9-3)66-78(98)92-84-88(116-82(102)67-74(61-55-48-41-30-24-18-12-6)112-80(100)64-71(95)58-52-45-39-28-22-16-10-4)86(117-119(104,105)106)75(68-93)113-89(84)110-69-76-85(103)87(115-81(101)65-72(96)59-53-46-40-29-23-17-11-5)83(90(114-76)118-120(107,108)109)91-77(97)63-70(94)57-51-47-42-36-32-26-20-14-8-2/h70-76,83-90,93-96,103H,7-69H2,1-6H3,(H,91,97)(H,92,98)(H2,104,105,106)(H2,107,108,109)/p-6/t70-,71-,72-,73-,74-,75-,76-,83-,84-,85-,86-,87-,88-,89-,90-/m1/s1 C90H164N2O26P2 -6 Marvin 26.1 7 2026-09-18 +CPD2G6Z-3 InChIKey LPQSAHHXMSQLDG-KQTAWNBPSA-H Marvin 26.1 7 2026-09-18 +CPD2G6Z-4 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](CO[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H]([C@@H](CO)O[C@@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@H]4O[C@H]4O[C@H]([C@@H](O)COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C150H264N3O78P3 -8 Marvin 26.1 7 2026-09-18 +CPD2G6Z-4 InChI InChI=1S/C150H272N3O78P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-103(171)208-85(60-54-49-43-37-33-27-21-15-9-3)66-102(170)153-109-135(219-106(174)67-86(61-55-48-41-30-24-18-12-6)209-104(172)64-83(163)58-52-45-39-28-22-16-10-4)133(230-233(198,199)200)100(217-141(109)205-78-98-113(178)134(218-105(173)65-84(164)59-53-46-40-29-23-17-11-5)108(142(215-98)231-234(201,202)203)152-101(169)63-82(162)57-51-47-42-36-32-26-20-14-8-2)80-206-149(148(193)194)69-92(229-232(195,196)197)131(130(228-149)89(167)71-155)223-147-126(191)136(137(132(224-147)97(76-160)214-143-122(187)116(181)111(176)94(73-157)212-143)226-146-123(188)117(182)112(177)99(216-146)79-207-150(81-161)138(192)114(179)95(74-158)227-150)225-139-91(68-87(165)127(220-139)96(75-159)213-145-125(190)118(183)120(185)128(221-145)88(166)70-154)210-144-124(189)119(184)121(186)129(222-144)90(168)77-204-140-107(151)115(180)110(175)93(72-156)211-140/h82-100,107-147,154-168,175-192H,7-81,151H2,1-6H3,(H,152,169)(H,153,170)(H,193,194)(H2,195,196,197)(H2,198,199,200)(H2,201,202,203)/p-8/t82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92-,93-,94-,95-,96-,97+,98-,99-,100-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118-,119+,120-,121+,122-,123-,124+,125-,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139+,140?,141-,142-,143-,144+,145-,146+,147+,149-,150-/m1/s1 C150H264N3O78P3 -8 Marvin 26.1 7 2026-09-18 +CPD2G6Z-4 InChIKey VLOMCFAMPXAZTQ-ZHNZPHDHSA-F Marvin 26.1 7 2026-09-18 +CPD2G6Z-5 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C64H116N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD2G6Z-5 InChI InChI=1S/C64H122N2O23P2/c1-5-9-13-17-21-23-27-31-33-37-47(68)41-53(72)65-57-61(86-55(74)43-49(70)39-35-29-25-19-15-11-7-3)59(76)52(85-64(57)89-91(80,81)82)46-83-63-58(66-54(73)42-48(69)38-34-32-28-24-22-18-14-10-6-2)62(60(51(45-67)84-63)88-90(77,78)79)87-56(75)44-50(71)40-36-30-26-20-16-12-8-4/h47-52,57-64,67-71,76H,5-46H2,1-4H3,(H,65,72)(H,66,73)(H2,77,78,79)(H2,80,81,82)/p-6/t47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 C64H116N2O23P2 -6 Marvin 26.1 7 2026-09-18 +CPD2G6Z-5 InChIKey ZWYSPTKZXHBFOJ-DHTDKCAWSA-H Marvin 26.1 7 2026-09-18 +CPD2G6Z-6 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C72H126N2O33P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-6 InChI InChI=1S/C72H135N2O33P3/c1-5-9-13-17-21-23-27-31-33-37-49(76)41-57(81)73-61-67(102-59(83)43-51(78)39-35-29-25-19-15-11-7-3)64(86)55(100-70(61)107-110(95,96)97)47-98-69-62(74-58(82)42-50(77)38-34-32-28-24-22-18-14-10-6-2)68(103-60(84)44-52(79)40-36-30-26-20-16-12-8-4)66(106-109(92,93)94)56(101-69)48-99-72(71(87)88)45-54(105-108(89,90)91)63(85)65(104-72)53(80)46-75/h49-56,61-70,75-80,85-86H,5-48H2,1-4H3,(H,73,81)(H,74,82)(H,87,88)(H2,89,90,91)(H2,92,93,94)(H2,95,96,97)/p-9/t49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m1/s1 C72H126N2O33P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-6 InChIKey PTRHVQHHTWHHPU-POCMSIGLSA-E Marvin 26.1 7 2026-09-18 +CPD2G6Z-7 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C86H152N2O34P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-7 InChI InChI=1S/C86H161N2O34P3/c1-6-11-16-21-26-29-30-33-38-43-48-53-72(96)114-65(52-47-42-37-32-28-23-18-13-8-3)57-71(95)88-76-82(118-74(98)56-64(92)51-46-40-35-25-20-15-10-5)80(121-124(106,107)108)69(61-113-86(85(101)102)58-67(120-123(103,104)105)77(99)79(119-86)66(93)59-89)116-83(76)112-60-68-78(100)81(117-73(97)55-63(91)50-45-39-34-24-19-14-9-4)75(84(115-68)122-125(109,110)111)87-70(94)54-62(90)49-44-41-36-31-27-22-17-12-7-2/h62-69,75-84,89-93,99-100H,6-61H2,1-5H3,(H,87,94)(H,88,95)(H,101,102)(H2,103,104,105)(H2,106,107,108)(H2,109,110,111)/p-9/t62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-/m1/s1 C86H152N2O34P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-7 InChIKey AKQXQXLQEVRFQV-HHWRKXCCSA-E Marvin 26.1 7 2026-09-18 +CPD2G6Z-8 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C98H174N2O36P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-8 InChI InChI=1S/C98H183N2O36P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-83(108)127-75(60-54-49-43-37-33-27-21-15-9-3)66-82(107)100-88-94(132-86(111)67-76(61-55-48-41-30-24-18-12-6)128-84(109)64-73(103)58-52-45-39-28-22-16-10-4)92(135-138(119,120)121)80(71-126-98(97(114)115)68-78(134-137(116,117)118)89(112)91(133-98)77(105)69-101)130-95(88)125-70-79-90(113)93(131-85(110)65-74(104)59-53-46-40-29-23-17-11-5)87(96(129-79)136-139(122,123)124)99-81(106)63-72(102)57-51-47-42-36-32-26-20-14-8-2/h72-80,87-96,101-105,112-113H,7-71H2,1-6H3,(H,99,106)(H,100,107)(H,114,115)(H2,116,117,118)(H2,119,120,121)(H2,122,123,124)/p-9/t72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,98-/m1/s1 C98H174N2O36P3 -9 Marvin 26.1 7 2026-09-18 +CPD2G6Z-8 InChIKey ZSERNXRZDBWVQC-PDMXMMNZSA-E Marvin 26.1 7 2026-09-18 +CPD2G6Z-9 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](O)CCO C20H28N6O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD2G6Z-9 InChI InChI=1S/C20H31N6O17P2/c1-6-9(23-16(33)7(28)2-3-27)12(30)14(32)19(40-6)42-45(37,38)43-44(35,36)39-4-8-11(29)13(31)18(41-8)26-5-22-10-15(26)24-20(21)25-17(10)34/h5-9,11-14,18-19,27-32H,2-4H2,1H3,(H5-,21,23,24,25,33,34,35,36,37,38)/q-1/p-3/t6-,7-,8-,9-,11-,12+,13-,14+,18-,19-/m1/s1 C20H28N6O17P2 -4 Marvin 26.1 7 2026-09-18 +CPD2G6Z-9 InChIKey YMSBPNJVUVDKBT-PIBSZZAPSA-K Marvin 26.1 7 2026-09-18 +CPD3DJ-11366 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H37NO5P -1 Marvin 26.1 7 2026-09-18 +CPD3DJ-11366 InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C18H37NO5P -1 Marvin 26.1 7 2026-09-18 +CPD3DJ-11366 InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-M Marvin 26.1 7 2026-09-18 +CPD3DJ-82 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 +CPD3O-0 SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O 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InChI=1S/C15H24N5O8/c1-4(27-14-11(25)10(24)9(23)6(3-21)28-14)8(22)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h4-6,8-11,14,18,21-25H,2-3H2,1H3,(H3-,16,17,19,20,26)/q-1/p+1/t4?,5-,6-,8?,9-,10+,11-,14-/m1/s1 C15H25N5O8 0 Marvin 26.1 7 2026-09-18 +CPD490-7 InChIKey RPWQKSZFAMSFQQ-CFDRAPQQSA-O Marvin 26.1 7 2026-09-18 +CPD4FS-1 SMILE C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-18 +CPD4FS-1 InChI InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-2/t8-,10-,11-,12-/m1/s1 C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-18 +CPD4FS-1 InChIKey FOYCPAILIPEVBT-HJQYOEGKSA-L Marvin 26.1 7 2026-09-18 +CPD4FS-5 SMILE OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD4FS-5 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4-,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +CPD4FS-5 InChIKey HXXFSFRBOHSIMQ-BYIBVSMXSA-L Marvin 26.1 7 2026-09-18 +CPD4FS-6 SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD4FS-6 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +CPD4FS-6 InChIKey WQZGKKKJIJFFOK-QRXFDPRISA-N Marvin 26.1 7 2026-09-18 +CPD4FS-7 SMILE C\C(=C\CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD4FS-7 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD4FS-7 InChIKey GRJFTUSJGMRSSJ-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 +CPD4FS-8 SMILE C\C(=C/CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD4FS-8 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 +CPD4FS-8 InChIKey GRJFTUSJGMRSSJ-SQGBXOFWSA-N Marvin 26.1 7 2026-09-18 +CPD66-101 SMILE [NH3+][C@@H](CSC1CC(O)C=CC1(O)CC([O-])=O)C([O-])=O C11H16NO6S -1 Marvin 26.1 7 2026-09-18 +CPD66-101 InChI InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)/p-1/t6?,7-,8?,11?/m0/s1 C11H16NO6S -1 Marvin 26.1 7 2026-09-18 +CPD66-101 InChIKey SPXVLTDISXZSFM-UQDZGUCUSA-M Marvin 26.1 7 2026-09-18 +CPD66-102 SMILE CC(C)=CC(O)=NCC([O-])=O C7H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD66-102 InChI InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)/p-1 C7H10NO3 -1 Marvin 26.1 7 2026-09-18 +CPD66-102 InChIKey PFWQSHXPNKRLIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +CPD66-107 SMILE CCN(CC[NH+](C)C)C(=O)CNCc1cc(ccn1)C(O)=N C15H26N5O2 1 Marvin 26.1 7 2026-09-18 +CPD66-107 InChI InChI=1S/C15H25N5O2/c1-4-20(8-7-19(2)3)14(21)11-17-10-13-9-12(15(16)22)5-6-18-13/h5-6,9,17H,4,7-8,10-11H2,1-3H3,(H2,16,22)/p+1 C15H26N5O2 1 Marvin 26.1 7 2026-09-18 +CPD66-107 InChIKey PNFMVADNCOGWME-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +CPD66-108 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD66-108 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+/t21-/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD66-108 InChIKey OZXAIGIRPOOJTI-VPNHEHDPSA-M Marvin 26.1 7 2026-09-18 +CPD66-109 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 +CPD66-109 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,12-9-,13-10- C22H36NO3 -1 Marvin 26.1 7 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InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10- C22H37NO3 0 Marvin 26.1 7 2026-09-18 +CPD66-112 InChIKey QRMZDMUHHZLRMH-DTLRTWKJSA-N Marvin 26.1 7 2026-09-18 +CPD66-113 SMILE CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD66-113 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 +CPD66-113 InChIKey GPQVVJQEBXAKBJ-YQLHGUCYSA-M Marvin 26.1 7 2026-09-18 +CPD66-114 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD66-114 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H31O3 -1 Marvin 26.1 7 2026-09-18 +CPD66-114 InChIKey OSXOPUBJJDUAOJ-MBYQGORISA-M Marvin 26.1 7 2026-09-18 +CPD66-17 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C25H38O5 0 Marvin 26.1 7 2026-09-18 +CPD66-17 InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 C25H38O5 0 Marvin 26.1 7 2026-09-18 +CPD66-17 InChIKey RYMZZMVNJRMUDD-HGQWONQESA-N Marvin 26.1 7 2026-09-18 +CPD66-18 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C25H39O6 -1 Marvin 26.1 7 2026-09-18 +CPD66-18 InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/p-1/t15-,16-,18+,19+,20-,21-,23-/m0/s1 C25H39O6 -1 Marvin 26.1 7 2026-09-18 +CPD66-18 InChIKey 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InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 +CPD66-69 InChIKey JIOJPWROWDJRKM-NNQKPOSRSA-M Marvin 26.1 7 2026-09-18 +CPD66-70 SMILE CC[C@@H](O)\C=C\C=C/C\C=C\C=C\C=C\C1OC1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD66-70 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3+,8-6-,9-7+,13-10+,14-11+/t17-,18?,19?/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 +CPD66-70 InChIKey ZPAJZAMPZXISSE-LZXXFFAVSA-M Marvin 26.1 7 2026-09-18 +CPD66-71 SMILE CC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 +CPD66-71 InChI 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InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m1/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 +CPD66-75 InChIKey BOFBVWROGCPAFH-ZIVUHKPCSA-M Marvin 26.1 7 2026-09-18 +CPD66-76 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD66-76 InChI InChI=1S/C22H32O5/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(27-26)18-13-9-14-19-22(24)25/h3,5-13,16-17,20-21,23,26H,2,4,14-15,18-19H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD66-76 InChIKey CEMNNVWBEJGCOI-XGTWDWJNSA-M Marvin 26.1 7 2026-09-18 +CPD66-77 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC([O-])=O)OO C22H31O5 -1 Marvin 26.1 7 2026-09-18 +CPD66-77 InChI 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InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26?,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +CYANIDIN-3-O-RHAMNOSYLGLUCOSIDE InChIKey USNPULRDBDVJAO-SXXMCEBJSA-N Marvin 26.1 7 2026-09-18 +CYANURIC-ACID SMILE Oc1nc(O)nc(O)n1 C3H3N3O3 0 Marvin 26.1 7 2026-09-18 +CYANURIC-ACID InChI InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C3H3N3O3 0 Marvin 26.1 7 2026-09-18 +CYANURIC-ACID InChIKey ZFSLODLOARCGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYCASIN SMILE C\[N+]([O-])=N\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C8H16N2O7 0 Marvin 26.1 7 2026-09-18 +CYCASIN InChI InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1 C8H16N2O7 0 Marvin 26.1 7 2026-09-18 +CYCASIN InChIKey YHLRMABUJXBLCK-LBCXAKKBSA-N Marvin 26.1 7 2026-09-18 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC2OC12 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t15?,16-,19-,20?,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO InChIKey LPLMOOBQLPTXLP-XOADNVFSSA-I Marvin 26.1 7 2026-09-18 +CYCLOHEXA-15-DIENE-1-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CYCLOHEXA-15-DIENE-1-CARBONYL-COA InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CYCLOHEXA-15-DIENE-1-CARBONYL-COA InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CYCLOHEXANE-13-DIONE SMILE O=C1CCCC(=O)[CH-]1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 +CYCLOHEXANE-13-DIONE InChI InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2/q-1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 +CYCLOHEXANE-13-DIONE InChIKey OXUZMGQKLDBBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYCLOHEXANOL SMILE OC1CCCCC1 C6H12O 0 Marvin 26.1 7 2026-09-18 +CYCLOHEXANOL InChI InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 C6H12O 0 Marvin 26.1 7 2026-09-18 +CYCLOHEXANOL InChIKey HPXRVTGHNJAIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYCLOHEXANONE SMILE O=C1CCCCC1 C6H10O 0 Marvin 26.1 7 2026-09-18 +CYCLOHEXANONE InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 C6H10O 0 Marvin 26.1 7 2026-09-18 +CYCLOHEXANONE InChIKey JHIVVAPYMSGYDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYCLOHEXYL-ISOCYANIDE SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-18 +CYCLOHEXYL-ISOCYANIDE InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-18 +CYCLOHEXYL-ISOCYANIDE InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYCLOHEXYLCARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CYCLOHEXYLCARBONYL-COA InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +CYCLOHEXYLCARBONYL-COA InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 +CYCLOPENTANOL SMILE OC1CCCC1 C5H10O 0 Marvin 26.1 7 2026-09-18 +CYCLOPENTANOL InChI InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 C5H10O 0 Marvin 26.1 7 2026-09-18 +CYCLOPENTANOL InChIKey XCIXKGXIYUWCLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYCLOPENTANONE SMILE O=C1CCCC1 C5H8O 0 Marvin 26.1 7 2026-09-18 +CYCLOPENTANONE InChI InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 C5H8O 0 Marvin 26.1 7 2026-09-18 +CYCLOPENTANONE InChIKey BGTOWKSIORTVQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CYPRIDINA-LUCIFERIN SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-18 +CYPRIDINA-LUCIFERIN InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-18 +CYPRIDINA-LUCIFERIN InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +CYS SMILE [NH3+][C@@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +CYS InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +CYS InChIKey XUJNEKJLAYXESH-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +CYS-GLY SMILE [NH3+][C@@H](CS)C([O-])=NCC([O-])=O C5H9N2O3S -1 Marvin 26.1 7 2026-09-18 +CYS-GLY InChI InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3S -1 Marvin 26.1 7 2026-09-18 +CYS-GLY InChIKey ZUKPVRWZDMRIEO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +CYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +CYSTAMINE SMILE [NH3+]CCSSCC[NH3+] C4H14N2S2 2 Marvin 26.1 7 2026-09-18 +CYSTAMINE InChI InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 C4H14N2S2 2 Marvin 26.1 7 2026-09-18 +CYSTAMINE InChIKey APQPRKLAWCIJEK-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +CYSTINE SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +CYSTINE InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +CYSTINE InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +CYTIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 +CYTIDINE InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 +CYTIDINE InChIKey UHDGCWIWMRVCDJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +CYTOSINE SMILE [O-]C1=[NH+]C=CC(=N)N1 C4H5N3O 0 Marvin 26.1 7 2026-09-18 +CYTOSINE InChI InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-18 +CYTOSINE InChIKey OPTASPLRGRRNAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Caldarchaetidylinositol SMILE OC[C@@H]1CO[*]O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[*]O1 C12H22O14P -1 Marvin 26.1 7 2026-09-18 +Calendoyl-Lipid SMILE CCCCC\C=C/C=C/C=C/CCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +Callose SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 +Calmodulin-N6-methyl-L-lysine-22 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Calpain-1-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Calpain-2-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Calpain-3-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2 0 Marvin 26.1 7 2026-09-18 +Camphor SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 +Camphor InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +Camphor InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Capsaicinoids SMILE COc1cc(CNC(=O)CC[*])ccc1O C11H14NO3 0 Marvin 26.1 7 2026-09-18 +Carbamates SMILE [*]OC(=O)N([*])[*] CNO2 0 Marvin 26.1 7 2026-09-18 +Carbapenems SMILE [O-]C(=O)C1=C([*])C([*])[C@@H]2C([*])C(=O)N12 C7H3NO3 -1 Marvin 26.1 7 2026-09-18 +Carbonyls SMILE [*]C([*])=O CO 0 Marvin 26.1 7 2026-09-18 +Carboxamides SMILE [*]N([*])C([*])=O CNO 0 Marvin 26.1 7 2026-09-18 +Carboxamidine SMILE [*]\[NH+]=C(\[*])N([*])[*] CHN2 1 Marvin 26.1 7 2026-09-18 +Carboxyadenylated-CysO SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +Carboxyadenylated-MPT-synthases SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +Carboxyadenylated-TtuB SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +Carboxyadenylated-URM1 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 +Carboxylate-siderophores SMILE OC(=O)C[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +Carboxylated-Biotinylated-MadF-Proteins SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C17H26N4O5S 0 Marvin 26.1 7 2026-09-18 +Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Carboxylic-esters SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 +Carboxymethylcellulose SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]2COCC([O-])=O)[C@H](OCC([O-])=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC([O-])=O)[C@@H]([*])[C@H](O)[C@H]2O)[C@H](OCC([O-])=O)[C@H]1O C32H44O27 -4 Marvin 26.1 7 2026-09-18 +Carboxypeptidase-A-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +Carboxypeptidase-A2-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +Carboxypeptidase-C-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +Carboxypeptidase-T-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +Carboxypeptidase-Taq-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +Carboxyphthiodiolenone-PpsAE SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCC[*] C39H69N3O12PS 0 Marvin 26.1 7 2026-09-18 +Carboxyphthiodiolenones SMILE CC(C([O-])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C28H50O5 -1 Marvin 26.1 7 2026-09-18 +Cardanols SMILE Oc1cccc([*])c1 C6H5O 0 Marvin 26.1 7 2026-09-18 +Carrageenans SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[*])[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O[*])[C@@H](O[*])O[C@@H]4CO[*])O[C@H](CO)[C@@H]3O[*])O[C@@H]2CO[*])[C@H](O)[C@@H](O[*])[C@H]1O[*] C24H34O21 0 Marvin 26.1 7 2026-09-18 +Carrageenoses SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O[*])[C@@H](O[C@H]2[C@@H](O[*])[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O[*])[C@@H](O[*])O5)[C@@H]2O[*])O3)[C@H](O[*])[C@@H](O[*])[C@H]1O[*] C24H30O19 0 Marvin 26.1 7 2026-09-18 +Carveols SMILE CC(=C)C1CC=C(C)C(O)C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +Carveols InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +Carveols InChIKey BAVONGHXFVOKBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Carvones SMILE CC(=C)C1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-18 +Carvones InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 +Carvones InChIKey ULDHMXUKGWMISQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Caseins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Caspase-10-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Caspase-2-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Caspase-3-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Caspase-4-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Caspase-5-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Caspase-6-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5 0 Marvin 26.1 7 2026-09-18 +Caspase-7-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5 0 Marvin 26.1 7 2026-09-18 +Caspase-8-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5 0 Marvin 26.1 7 2026-09-18 +Caspase-9-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Castasterone-Sulfates SMILE CC(C)[C@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C28H44O5 0 Marvin 26.1 7 2026-09-18 +Catechloamines SMILE Oc1ccc(cc1O)C([*])C[NH2+][*] C8H10NO2 1 Marvin 26.1 7 2026-09-18 +Catechols SMILE Oc1c(O)c([*])c([*])c([*])c1[*] C6H2O2 0 Marvin 26.1 7 2026-09-18 +Cathepsin-X-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +CblC SMILE [*] 0 Marvin 26.1 7 2026-09-18 +CblD SMILE [*] 0 Marvin 26.1 7 2026-09-18 +CcmCDE-Complex SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +CcmCDE-Complex-Heme SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(CCn6cncc6C[C@H]([NH2+][*])C([*])=O)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 +CcmE-Protein-Heme SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(CCn6cncc6C[C@H]([NH2+][*])C([*])=O)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 +CcmE-Proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +CcmH-CcmG SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C([*])=O C20H28N8O8S4 2 Marvin 26.1 7 2026-09-18 +Cellobiosides SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 +Cellodextrins SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19 0 Marvin 26.1 7 2026-09-18 +Cellulose-D-Gluconate SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C24H40O21 -1 Marvin 26.1 7 2026-09-18 +Cellulose-D-glucono-1-5-lactone SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(=O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H39O20 0 Marvin 26.1 7 2026-09-18 +Cephalosporins SMILE [O-]C(=O)C1=C([*])CS[C@@H]2[C@H]([*])C(=O)N12 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 +Cephamycins SMILE CO[C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C([O-])=O C8H6NO4S -1 Marvin 26.1 7 2026-09-18 +Ceramide-AH SMILE OC[C@H](NC(=O)C(O)[*])[C@H](O)\C=C\[C@H](O)[*] C8H13NO5 0 Marvin 26.1 7 2026-09-18 +Ceramide-AP SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[C@H](O)[*] C6H11NO5 0 Marvin 26.1 7 2026-09-18 +Ceramide-AS SMILE OC[C@H](NC(=O)C(O)[*])C(O)\C=C\[*] C7H11NO4 0 Marvin 26.1 7 2026-09-18 +Ceramide-AdS SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[*] C5H9NO4 0 Marvin 26.1 7 2026-09-18 +Ceramide-EOH SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[C@H](O)[*] C26H44NO6 0 Marvin 26.1 7 2026-09-18 +Ceramide-EOP SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)[C@H](O)[*] C24H42NO6 0 Marvin 26.1 7 2026-09-18 +Ceramide-EOS SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[*] C25H42NO5 0 Marvin 26.1 7 2026-09-18 +Ceramide-EOdS SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)[*] C23H40NO5 0 Marvin 26.1 7 2026-09-18 +Ceramide-NH SMILE OC[C@H](NC(=O)C[*])[C@H](O)CC[C@H](O)[*] C8H15NO4 0 Marvin 26.1 7 2026-09-18 +Ceramide-NP SMILE OC[C@H](NC(=O)C[*])[C@H](O)[C@H](O)[*] C6H11NO4 0 Marvin 26.1 7 2026-09-18 +Ceramide-NS SMILE OC[C@H](NC(=O)C[*])[C@H](O)\C=C\[*] C7H11NO3 0 Marvin 26.1 7 2026-09-18 +Ceramide-NdS SMILE OC[C@H](NC(=O)C[*])[C@H](O)CC[*] C7H13NO3 0 Marvin 26.1 7 2026-09-18 +Ceramide-Phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6P 0 Marvin 26.1 7 2026-09-18 +Ceramide-Phosphoethanolamines SMILE [NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C6H13N2O6P 0 Marvin 26.1 7 2026-09-18 +Ceramide-Phosphoglycerolphosphates SMILE O[C@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C7H12NO11P2 -3 Marvin 26.1 7 2026-09-18 +Ceramide-Phosphoglycerols SMILE OC[C@@H](O)COP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C7H13NO8P -1 Marvin 26.1 7 2026-09-18 +Ceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 +Ceramides-PE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H42N2O6P 0 Marvin 26.1 7 2026-09-18 +Cerebroside-3-sulfates SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)C1O C10H16NO11S -1 Marvin 26.1 7 2026-09-18 +Cerebrosides SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)C1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 +Cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O9PS 0 Marvin 26.1 7 2026-09-18 +Chalcone-Synthase SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Chalcone-Synthase-Tetraketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)\C=C\c1ccccc1 C29H38N3O12PS 0 Marvin 26.1 7 2026-09-18 +Chalcones SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2[*])cc1 C15H11O4 0 Marvin 26.1 7 2026-09-18 +Charged-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)C(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O10PS 0 Marvin 26.1 7 2026-09-18 +Charged-ALA-tRNAs SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C31H40N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-ARG-tRNAs SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H48N15O22P3 -1 Marvin 26.1 7 2026-09-18 +Charged-ASN-tRNAs SMILE N[C@@H](CC(N)=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C32H41N13O23P3 -2 Marvin 26.1 7 2026-09-18 +Charged-ASP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 +Charged-CYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CS)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3S -2 Marvin 26.1 7 2026-09-18 +Charged-D-Ala-Carrier-Proteins SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +Charged-GLN-tRNAs SMILE NC(=O)CC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H43N13O23P3 -2 Marvin 26.1 7 2026-09-18 +Charged-GLT-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O24P3 -3 Marvin 26.1 7 2026-09-18 +Charged-GLY-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)C[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-HIS-tRNAs SMILE N[C@@H](Cc1c[nH]cn1)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C34H42N14O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-ILE-tRNAs SMILE CC[C@H](C)[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H46N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-LEU-tRNAs SMILE CC(C)C[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H46N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-LYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CCCC[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C34H48N13O22P3 -1 Marvin 26.1 7 2026-09-18 +Charged-MET-tRNAs SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3S -2 Marvin 26.1 7 2026-09-18 +Charged-PHE-tRNAs SMILE N[C@@H](Cc1ccccc1)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C37H44N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-PRO-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]2CCC[NH2+]2)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H42N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-PYL-tRNAs SMILE C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C40H54N14O23P3 -2 Marvin 26.1 7 2026-09-18 +Charged-SAM-Carrier-Proteins SMILE C[S@@+](CC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C29H48N9O12PS2 2 Marvin 26.1 7 2026-09-18 +Charged-SEC-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])C[SeH])[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3Se -2 Marvin 26.1 7 2026-09-18 +Charged-SER-tRNAs SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H40N12O23P3 -2 Marvin 26.1 7 2026-09-18 +Charged-THR-tRNAs SMILE C[C@@H](O)[C@H](N)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C32H42N12O23P3 -2 Marvin 26.1 7 2026-09-18 +Charged-TRP-tRNAs SMILE N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-TYR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C37H44N12O23P3 -2 Marvin 26.1 7 2026-09-18 +Charged-VAL-tRNAs SMILE CC(C)[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3 -2 Marvin 26.1 7 2026-09-18 +Charged-fMET-tRNAs SMILE CSCC[C@H](NC=O)C(=O)N[C@@H]([*])C([*])=O C8H12N2O3S 0 Marvin 26.1 7 2026-09-18 +Charged-peptidyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS[*] C14H25N3O8PS 0 Marvin 26.1 7 2026-09-18 +Charged-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3 -1 Marvin 26.1 7 2026-09-18 +Chitin-NAc-2-deoxy-2-amino-D-gluconate SMILE CC(=O)N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C([O-])=O C32H52N4O22 -1 Marvin 26.1 7 2026-09-18 +Chitin-NAc-D-glucono-1-5-lactone SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(=O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO C32H51N4O21 0 Marvin 26.1 7 2026-09-18 +Chitodextrins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C32H52N4O21 0 Marvin 26.1 7 2026-09-18 +Chitosan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H]1O[*] C30H51N4O20 1 Marvin 26.1 7 2026-09-18 +Chitosan-fragments SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H]1[*] C14H25N2O8 1 Marvin 26.1 7 2026-09-18 +Chlorides SMILE Cl[*] Cl 0 Marvin 26.1 7 2026-09-18 +Chlorins SMILE C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3 C20H16N4 0 Marvin 26.1 7 2026-09-18 +Chlorins InChI InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12- C20H16N4 0 Marvin 26.1 7 2026-09-18 +Chlorins InChIKey SURLGNKAQXKNSP-DBLYXWCISA-N Marvin 26.1 7 2026-09-18 +Chlorophyllide-e SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H30MgN4O5 -1 Marvin 26.1 7 2026-09-18 +Cholesterol-esters SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2 0 Marvin 26.1 7 2026-09-18 +Cholesteryl-glucosides SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[*] C27H45O 0 Marvin 26.1 7 2026-09-18 +Chondroitin-D-glucuronates SMILE O[C@@H]1[C@@H](O)[C@H](O[*])[C@H](O[C@H]1O[*])C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 +Chondroitin-GalNAc-6S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1OC1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H78N3O50S2 -4 Marvin 26.1 7 2026-09-18 +Chondroitin-N-acetyl-galactosamines SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[*] C48H73N3O38 -1 Marvin 26.1 7 2026-09-18 +Chondroitin-Protein SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H80N3O44 -2 Marvin 26.1 7 2026-09-18 +Chondroitin-Sulfate-A SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H19NO15S -2 Marvin 26.1 7 2026-09-18 +Chondroitin-Sulfate-C SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H19NO15S -2 Marvin 26.1 7 2026-09-18 +Chondroitin-Sulfate-D SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO18S2 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8+,9-,10+,11-,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +Chondroitin-sulfate-disaccharides InChIKey KYXFEXHDCVKJRO-WUDOWALASA-J Marvin 26.1 7 2026-09-18 +Chondroitin-sulfates SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO18S2 -3 Marvin 26.1 7 2026-09-18 +Chondroitins SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C([O-])=O C28H40N2O23 -2 Marvin 26.1 7 2026-09-18 +Chrysolaminarin SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 +Chymosin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Chymotrypsin-C-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 +Chymotrypsin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 +Cinnamoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=Cc1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +Cinnamoyl-CoAs InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +Cinnamoyl-CoAs InChIKey JVNVHNHITFVWIX-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 +Cis-2-enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Cis-3-4-dehydrododecanoyl-ACPs SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cis-D3-cis-D5-tetradeca-dienoyl-ACPs SMILE CCCCCCCC\C=C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cis-Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Cis-Delta5-dodecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cis-Delta7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cis-Prenyl-tRNAs SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Cis-delta-3-decenoyl-ACPs SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cis-tetradec-7-enoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +Citrate-Lyase-Citryl-Form SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C35H50N8O27P3S -3 Marvin 26.1 7 2026-09-18 +Citronellals SMILE CC(CCC=C(C)C)CC=O C10H18O 0 Marvin 26.1 7 2026-09-18 +Citronellals InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +Citronellals InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Citronellates SMILE CC(CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 +Citronellates InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C10H17O2 -1 Marvin 26.1 7 2026-09-18 +Citronellates InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Citronellols SMILE CC(CCO)CCC=C(C)C C10H20O 0 Marvin 26.1 7 2026-09-18 +Citronellols InChI InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 C10H20O 0 Marvin 26.1 7 2026-09-18 +Citronellols InChIKey QMVPMAAFGQKVCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ClbB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbG-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +ClbH-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbI-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbN-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +ClbO-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Cleaved-Type-IV-Prepillins SMILE [NH3+][C@@H](Cc1ccccc1)C([*])=O C9H11NO 1 Marvin 26.1 7 2026-09-18 +CloN1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CloN5 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CmaA-L-allo-isoleucine SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 +CmaA-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +CmaD-L-allo-isoleucine SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 +CmaD-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Co-a-2-methyladenyl-cobamide SMILE C1(=O)CC[C@@]2(C)[C@@H](CC(N)=O)[C@@H]3[C@@]4([N+]5=C([C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2[NH+]3[Co-3]568([N+]2=CN([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@@H](C)CN1)[C@H]3O)C1=C(N)NC(C)=NC21)[*])[C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C C59H88CoN16O14P 1 Marvin 26.1 7 2026-09-18 +Co-a-5-OCH3-6-CH3-BZD-cobamides SMILE [N+]1=2[Co-3]345([N+]6=C7C=C8[N+]3=C(C(=C3[C@@]([C@@H](CC(=O)N)[C@@H](N43)[C@]1([C@@](CC(N)=O)([C@H](CCC(N)=O)C=2C(C)=C6[C@](CC(=O)N)(C)[C@@H]7CCC(N)=O)C)C)(CCC(NC[C@@H](C)OP(O[C@@H]1[C@@H](CO)O[C@H](n2c[n+]5c3cc(c(cc23)C)OC)[C@@H]1O)(=O)[O-])=O)C)C)[C@H](C8(C)C)CCC(N)=O)[*] C62H88CoN13O15P 0 Marvin 26.1 7 2026-09-18 +Co-a-5-hydroxybenzimidazolyl-cobamides SMILE C([C@@H]1[C@]2(CCC(NC[C@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])cc(cc5)O)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C60H84CoN13O15P 0 Marvin 26.1 7 2026-09-18 +Co-a-5-methoxy-benzimidazole-cobamides SMILE c1(OC)ccc2n3c[n+](c2c1)[Co-3]124([N+]5=C6[C@H](C(C5=CC5=[N+]1C([C@](C)([C@@H]5CCC(N)=O)CC(N)=O)=C(C1=[N+]2[C@@](C)([C@@H]2N4C([C@](C)(CCC(NC[C@H](OP(O[C@H]4[C@@H](O)[C@@H]3O[C@@H]4CO)([O-])=O)C)=O)[C@H]2CC(N)=O)=C6C)[C@](C)([C@@H]1CCC(N)=O)CC(N)=O)C)(C)C)CCC(N)=O)[*] C61H86CoN13O15P 0 Marvin 26.1 7 2026-09-18 +Co-a-5-methylbenzimidazolyl-cobamides SMILE C([C@@H]1[C@]2(CCC(NC[C@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])cc(cc5)C)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C61H86CoN13O14P 0 Marvin 26.1 7 2026-09-18 +Co-a-adenyl-cobamide SMILE C([C@@H]1[C@@]2(CCC(NC[C@@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])ncnc5N)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C58H83CoN16O14P 0 Marvin 26.1 7 2026-09-18 +Co-a-benzimidazolyl-cobamides SMILE C1(C)(C)C2=CC3=[N+]4C([C@](CC(=O)N)(C)[C@@H]3CCC(=O)N)=C(C3=[N+]5[C@@]([C@](CC(=O)N)(C)[C@@H]3CCC(=O)N)(C)[C@H]3[C@@H]([C@]6(C)C7=C(C(=[N+]2[Co-3]45([*])([n+]2cn([C@@H]4[C@@H]([C@@H]([C@@H](CO)O4)OP(=O)(O[C@@H](CNC(CC6)=O)C)[O-])O)c4ccccc24)N37)[C@H]1CCC(=O)N)C)CC(=O)N)C C60H84CoN13O14P 0 Marvin 26.1 7 2026-09-18 +Co-a-guanyl-cobamide SMILE C1(=O)NC(N)=Nc2[n+]3[Co-3]456([N+]7=C8C(C)=C9[C@@](C)(CCC(=O)NC[C@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@@H](n(c3)c12)O[C@@H]%10CO)[C@@H](CC(N)=O)[C@H]([C@@]1([N+]4=C(C(C)=C2[N+]5=C(C=C7C(C)(C)[C@@H]8CCC(N)=O)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O)[C@H]([C@]1(C)CC(N)=O)CCC(N)=O)C)N69)[*] C58H83CoN16O15P 0 Marvin 26.1 7 2026-09-18 +Co-a-hypoxanthinyl-cobamides SMILE O[C@@H]1[C@H]2[C@@H](CO)O[C@@H]1n1c[n+]([Co-3]345([*])[N+]6=C7C(C)=C8[C@]([C@H]([C@H]([C@@]9([N+]3=C(C(C)=C3[N+]4=C([C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]9(CC(=O)N)C)C)N58)CC(=O)N)(CCC(=O)NC[C@H](C)OP([O-])(=O)O2)C)c2N=CNC(=O)c12 C58H82CoN15O15P 0 Marvin 26.1 7 2026-09-18 +Co1-MtoC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +Co2-MtaC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Co2-MtbC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Co2-MtgC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Co2-MtmC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Co2-MtoC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Co2-MtsB-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Co2-MttC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +CoI-Corrinoid-Fe-S-proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O.COc1ccc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O C67H95CoN16O16P 1 Marvin 26.1 7 2026-09-18 +CoI-MtgC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +CoI-MtpC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +CoII-MtpC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +CoM SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 +CoM InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 +CoM InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Cob-I-alamin-CblC SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 +Cobalt-I-Corrinoid-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +Cobalt-II-Corrinoid-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 +Cobamides SMILE C1(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@H]3[C@@]4([N+]5=C([C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2[NH+]3[Co--]568([*])[*]OP([O-])(=O)O[C@H](C)CN1)[C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C C48H72CoN11O11P 1 Marvin 26.1 7 2026-09-18 +Coelenteramides SMILE [*]Cc1nc(cnc1NC(=O)Cc1ccc([*])cc1)-c1ccc([*])cc1 C19H14N3O 0 Marvin 26.1 7 2026-09-18 +Coelenterazin-dioxetanone SMILE [*]Cc1nc(cnc1NC1(Cc2ccc([*])cc2)OOC1=O)-c1ccc([*])cc1 C20H14N3O3 0 Marvin 26.1 7 2026-09-18 +Coelenterazine-CBP SMILE *~N1~C(C*)~C2~N~C(CC3:C:C:C(*):C:C:3)~C(=O)~N~2~C~C~1C1:C:C:C(*):C:C:1 C20H12N3O 0 Marvin 26.1 7 2026-09-18 +Coelenterazines SMILE [*]CC1=C2N=C(Cc3ccc([*])cc3)C(=O)N2C=C(N1)c1ccc([*])cc1 C20H14N3O 0 Marvin 26.1 7 2026-09-18 +Colanic-Acid-PP-Und SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@@H]5[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]7[C@H](C)O[C@@H](O[C@@H]8[C@H](C)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]9O)[C@@H](O)[C@@H]8OC(C)=O)[C@@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@H]9O[C@@H]%10CO[C@](C)(O[C@@H]%10[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8O)C([O-])=O)[C@H]7OC(C)=O)[C@@H]6O)[C@@H](O)[C@@H]5OC(C)=O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]7CO[C@](C)(O[C@@H]7[C@H](O)[C@H]6O)C([O-])=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4OC(C)=O)[C@@H]3O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]5CO[C@](C)(O[C@@H]5[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2OC(C)=O)[C@@H]1O[*] C184H275O106P2 -8 Marvin 26.1 7 2026-09-18 +Collagens SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Compound-0 SMILE N[Fe+3](N)(N)([NH3+])(OO)SC[C@H](N[*])C([*])=O C3H14FeN5O3S 4 Marvin 26.1 7 2026-09-18 +Compound-I SMILE N[Fe+4](N)(N)(N)(=O)SC[C@H](N[*])C([*])=O C3H12FeN5O2S 4 Marvin 26.1 7 2026-09-18 +Compound-II SMILE N[Fe+4](N)(N)([NH3+])(O)SC[C@H](N[*])C([*])=O C3H14FeN5O2S 5 Marvin 26.1 7 2026-09-18 +Compound-III SMILE N[Fe+3](N)(N)([NH3+])(OO)SC[C@H](N[*])C([*])=O C3H14FeN5O3S 4 Marvin 26.1 7 2026-09-18 +Compound-With-Gamma-Glutamyl SMILE [O-]C(=O)C(CCC([*])=O)[NH2+][*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Coniferonoyl-Lipid SMILE CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 +Coniferyl-Esters SMILE COc1cc(\C=C\COC([*])=O)ccc1O C11H11O4 0 Marvin 26.1 7 2026-09-18 +Core-Protein-L-Ser-Xyl SMILE O[C@@H]1CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]1O C8H14NO6 1 Marvin 26.1 7 2026-09-18 +Core-Protein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Core1 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H28N2O12 1 Marvin 26.1 7 2026-09-18 +Core2 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C25H41N3O17 1 Marvin 26.1 7 2026-09-18 +Core5 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H]1NC(C)=O C19H31N3O12 1 Marvin 26.1 7 2026-09-18 +Core6 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O C19H31N3O12 1 Marvin 26.1 7 2026-09-18 +Core7 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O C19H31N3O12 1 Marvin 26.1 7 2026-09-18 +Core8 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H28N2O12 1 Marvin 26.1 7 2026-09-18 +Corrinoid-Adenosyltransferases SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Corrins SMILE [*]\C1=C2\N=C(\C(\[*])=C3/[NH+]=C(\C(\[*])=C4/NC([*])(C([*])([*])C4([*])[*])C4([*])N=C1C([*])([*])C4([*])[*])C([*])([*])C3([*])[*])C([*])([*])C2([*])[*] C19H2N4 1 Marvin 26.1 7 2026-09-18 +Coumarins SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-18 +Coumarins InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-18 +Coumarins InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +CpG-Sites SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=CC(N)=NC3=O)O2)C(=O)N1 C19H22N8O16P3 -3 Marvin 26.1 7 2026-09-18 +Crotonyl-ACP SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 +Crotonyl-ACPs SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 +Crotonyl-TYPE-I-FAS-ACPs SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 +Cucurbitacins SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H43O8 0 Marvin 26.1 7 2026-09-18 +Cullin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Cullin-N-NEDD8-yl-L-Lysine SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2 2 Marvin 26.1 7 2026-09-18 +CurA-ACPI-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurA-ACPL-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurB-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurG-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurH-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurI-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurJ-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurK-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurL-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +CurM-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Curdlan SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 +Cyanidin-3-O-rutinosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 +Cyanidin-3-O-rutinosides InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 +Cyanidin-3-O-rutinosides InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-18 +Cyanidin-rutinoside-glucosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 +Cyanidin-rutinoside-glucosides InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 +Cyanidin-rutinoside-glucosides InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 7 2026-09-18 +Cyanohydrins SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 +Cyanophycin SMILE NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)[NH2+][*])C([*])=O)C([O-])=O C40H69N20O16 1 Marvin 26.1 7 2026-09-18 +Cyanophycin-aspartate SMILE NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)[NH2+][*])C(=O)N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C44H73N21O20 -1 Marvin 26.1 7 2026-09-18 +Cycic-Dipeptides SMILE [*]C1NC(=O)C([*])NC1=O C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +Cyclic-2-3-Nucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 +Cyclic-2-3-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 +Cyclic-3-5-Nucleoside-Monophosphates SMILE [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 C5H6O5P -1 Marvin 26.1 7 2026-09-18 +Cyclic-3-5-Ribonucleoside-Monophosphates SMILE O[C@H]1[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 +Cyclic-N6-threonylcarbamoyl-A37-tRNAs SMILE CC(O)C1N\C(OC1=O)=N\c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H16N6O13P2 -2 Marvin 26.1 7 2026-09-18 +Cyclic-Phosphate-Terminated-RNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O9P2 -2 Marvin 26.1 7 2026-09-18 +Cyclopropane-ClbH-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C43H74N7O14PS 0 Marvin 26.1 7 2026-09-18 +Cylidrospermopsin-Intermediate-ACP SMILE C\C(=C/CNC(N)=[NH2+])[C@@H](O)C\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H46N6O11PS 1 Marvin 26.1 7 2026-09-18 +Cypemycin-C-Terminal-Cys SMILE CC(C)C[C@H](NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C([O-])=O C17H31N4O5S2 0 Marvin 26.1 7 2026-09-18 +Cypemycin-N-Z-ethenethiol SMILE CC(C)C[C@@H]1NC(=O)[C@H](CS\C=C/NC(=O)[C@H](NC1=O)C(C)C)[NH2+][*] C16H28N4O3S 1 Marvin 26.1 7 2026-09-18 +Cypemycin-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 +Cypemycin-N-terminal-dimethylalanine SMILE C[C@H]([NH+](C)C)C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 +Cys-AprH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +Cys-ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +Cys-ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +Cys-Cys-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\NC(=O)C(\N)=C/S)=C/[S-] C20H31N5O10PS3 -1 Marvin 26.1 7 2026-09-18 +Cys-HctE-PCP2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +Cys-HctF-PCP2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +Cys-tRNA-Pro SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CS)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3S -2 Marvin 26.1 7 2026-09-18 +Cys2-Peroxiredoxin-Disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +CysO-S-Cysteine SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4S 1 Marvin 26.1 7 2026-09-18 +CysO-Sulfur-carrier-proteins SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +Cysteine-Desulfurase-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Cysteinyl-cysteinyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +CytC-CcmH SMILE SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C26H36N11O10S4 3 Marvin 26.1 7 2026-09-18 +CytC-CcmH-Heme-CcmE SMILE CC(SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*])c1c(C)c2cc3c(CCn4cncc4C[C@H]([NH2+][*])C([*])=O)c(C)c4cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc1[n+]2[Fe-](n34)(n78)[n+]56 C66H74FeN18O15S4 3 Marvin 26.1 7 2026-09-18 +Cytidine-32-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytidine-34-tRNAIle2 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytidine-34-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytidine-34-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytidine-56-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytidine-In-Single-Stranded-DNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytidine4-tRNAGly-GCC SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytochrome-c-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Cytochrome-c-L-methionine SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 +Cytochrome-c-N-O-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 +Cytochrome-c-N6-methyl-lysine SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Cytochrome-c-S-methyl-methionine SMILE C[S+](C)CC[C@H]([NH2+][*])C([*])=O C6H13NOS 2 Marvin 26.1 7 2026-09-18 +Cytochrome-c-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Cytochromes-B SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 +Cytochromes-B-Oxidized SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-B-Reduced SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-B561-Ox SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-B561-Red SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-C-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-C-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-C550-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-C550-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-C552-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-C552-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-C554-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-C554-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-CL-Ox SMILE [Fe+3][*] Fe 3 Marvin 26.1 7 2026-09-18 +Cytochromes-CL-Red SMILE [Fe++][*] Fe 2 Marvin 26.1 7 2026-09-18 +Cytochromes-D SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 0 Marvin 26.1 7 2026-09-18 +Cytochromes-D-Oxidized SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-D-Reduced SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 -2 Marvin 26.1 7 2026-09-18 +Cytochromes-b5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 +Cytochromes-b6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 +Cytochromes-c SMILE CC1SC[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)NC([*])C(=O)N[C@@H](CSC(C)c2c(C)c3cc4c1c(C)c1cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc2[n+]3[Fe--](n78)(n41)[n+]56)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C50H53FeN11O10S2 0 Marvin 26.1 7 2026-09-18 +Cytochromes-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C34H32FeN4O4S2 0 Marvin 26.1 7 2026-09-18 +Cytochromes-c3-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Cytochromes-c3-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-32-In-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-32-In-tRNAs-Sers SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-32-tRNA-Thrs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-34-tRNA-Precursors SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-38-in-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-40-tRNA-Precursors SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-48-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-49-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-6666-In-Apolipoprotein-B-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine-8-In-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine2278-in-25S-rRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Cytosine2870-in-25S-rRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C(=O)[C@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-18 +D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m1/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-18 +D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I InChIKey MMPAYJAQJWVMJV-LVBGKUAWSA-O Marvin 26.1 7 2026-09-18 +D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-18 +D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-18 +D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-18 +D-2-AMINO-HEXANO-6-LACTAM SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 +D-2-AMINO-HEXANO-6-LACTAM InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +D-2-AMINO-HEXANO-6-LACTAM InChIKey BOWUOGIPSRVRSJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +D-2-hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +D-3-HYDROXY-BUTYRATE SMILE CC(O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +D-3-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +D-3-HYDROXY-BUTYRATE InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +D-3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +D-4-HYDROXY-2-KETO-GLUTARATE SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 +D-4-HYDROXY-2-KETO-GLUTARATE InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 +D-4-HYDROXY-2-KETO-GLUTARATE InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 +D-4-HYDROXYPHENYLGLYCINE SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +D-4-HYDROXYPHENYLGLYCINE InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +D-4-HYDROXYPHENYLGLYCINE InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +D-5-3-indolylmethylene-hydantoin SMILE [O-]C1=[NH+][C@H](Cc2c[nH]c3ccccc23)C([O-])=N1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 +D-5-3-indolylmethylene-hydantoin InChI InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/p-1/t10-/m1/s1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 +D-5-3-indolylmethylene-hydantoin InChIKey RUUREKIGAKIKIL-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 +D-5-Monosubstituted-Hydantoins SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +D-6-P-GLUCONO-DELTA-LACTONE SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 +D-6-P-GLUCONO-DELTA-LACTONE InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 +D-6-P-GLUCONO-DELTA-LACTONE InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 +D-ALA-D-ALA SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +D-ALA-D-ALA InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 +D-ALA-D-ALA InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 +D-ALANINE SMILE C[C@@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +D-ALANINE InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 +D-ALANINE InChIKey QNAYBMKLOCPYGJ-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +D-ALLOSE-6-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-ALLOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-ALLOSE-6-PHOSPHATE InChIKey VFRROHXSMXFLSN-MOJAZDJTSA-L Marvin 26.1 7 2026-09-18 +D-ALLULOSE-6-PHOSPHATE SMILE OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-ALLULOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-ALLULOSE-6-PHOSPHATE InChIKey GSXOAOHZAIYLCY-NGJCXOISSA-L Marvin 26.1 7 2026-09-18 +D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE InChIKey SDADNVAZGVDAIM-NNPWBXLPSA-L Marvin 26.1 7 2026-09-18 +D-ALTRONATE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +D-ALTRONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +D-ALTRONATE InChIKey RGHNJXZEOKUKBD-AIHAYLRMSA-M Marvin 26.1 7 2026-09-18 +D-APIOSE SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-APIOSE InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-APIOSE InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +D-ARABINOSE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-ARABINOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-ARABINOSE InChIKey PYMYPHUHKUWMLA-WDCZJNDASA-N Marvin 26.1 7 2026-09-18 +D-Ala-DltC SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +D-Alanyl-SulM SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +D-Aldonolactones SMILE OCC1OC(=O)C(O)C(O)C1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +D-Aldonolactones InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 C6H10O6 0 Marvin 26.1 7 2026-09-18 +D-Aldonolactones InChIKey PHOQVHQSTUBQQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +D-Aldoses SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +D-Allopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Allopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Allopyranose InChIKey WQZGKKKJIJFFOK-IVMDWMLBSA-N Marvin 26.1 7 2026-09-18 +D-Allosamine SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +D-Allosamine InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +D-Allosamine InChIKey MSWZFWKMSRAUBD-RSVSWTKNSA-O Marvin 26.1 7 2026-09-18 +D-Allose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Allose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Allose InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 +D-Amino-Acids SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +D-BETA-D-HEPTOSE-1-P SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +D-BETA-D-HEPTOSE-1-P InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +D-BETA-D-HEPTOSE-1-P InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 +D-BETA-D-HEPTOSE-17-DIPHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +D-BETA-D-HEPTOSE-17-DIPHOSPHATE InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +D-BETA-D-HEPTOSE-17-DIPHOSPHATE InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-18 +D-CARNITINE SMILE C[N+](C)(C)C[C@@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 +D-CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 +D-CARNITINE InChIKey PHIQHXFUZVPYII-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +D-CARNITINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +D-CARNITINYL-COA InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17+,21+,22+,23-,27+/m0/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +D-CARNITINYL-COA InChIKey BBRISSLDTUHWKG-ZORKKWTOSA-J Marvin 26.1 7 2026-09-18 +D-CYSTEINE SMILE [NH3+][C@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +D-CYSTEINE InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-18 +D-CYSTEINE InChIKey XUJNEKJLAYXESH-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +D-DOPACHROME SMILE [O-]C(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +D-DOPACHROME InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +D-DOPACHROME InChIKey VJNCICVKUHKIIV-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 +D-Digitoxopyranose SMILE C[C@H]1OC(O)C[C@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +D-Digitoxopyranose InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +D-Digitoxopyranose InChIKey FDWRIIDFYSUTDP-WGDKFINWSA-N Marvin 26.1 7 2026-09-18 +D-Digitoxose SMILE C[C@@H](O)[C@@H](O)[C@@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +D-Digitoxose InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +D-Digitoxose InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N Marvin 26.1 7 2026-09-18 +D-ERYTHRITOL-4P SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 +D-ERYTHRITOL-4P InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 +D-ERYTHRITOL-4P InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 +D-ERYTHRO-IMIDAZOLE-GLYCEROL-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 +D-ERYTHRO-IMIDAZOLE-GLYCEROL-P InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 +D-ERYTHRO-IMIDAZOLE-GLYCEROL-P InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-18 +D-ERYTHRULOSE SMILE OC[C@@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-18 +D-ERYTHRULOSE InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 +D-ERYTHRULOSE InChIKey UQPHVQVXLPRNCX-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +D-FUCONATE SMILE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +D-FUCONATE InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +D-FUCONATE InChIKey NBFWIISVIFCMDK-MGCNEYSASA-M Marvin 26.1 7 2026-09-18 +D-FUCOSE SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-FUCOSE InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-FUCOSE InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 +D-Forosamine SMILE C[C@@H](O)[C@H](CCC=O)[NH+](C)C C8H18NO2 1 Marvin 26.1 7 2026-09-18 +D-Forosamine InChI InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1 C8H18NO2 1 Marvin 26.1 7 2026-09-18 +D-Forosamine InChIKey SZGAAHDUAFVZSS-SFYZADRCSA-O Marvin 26.1 7 2026-09-18 +D-Fructopyranose SMILE OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Fructopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Fructopyranose InChIKey LKDRXBCSQODPBY-VRPWFDPXSA-N Marvin 26.1 7 2026-09-18 +D-Fucoses SMILE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-Fucoses InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-Fucoses InChIKey PNNNRSAQSRJVSB-DPYQTVNSSA-N Marvin 26.1 7 2026-09-18 +D-GALACTARATE SMILE O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 +D-GALACTARATE InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- C6H8O8 -2 Marvin 26.1 7 2026-09-18 +D-GALACTARATE InChIKey DSLZVSRJTYRBFB-DUHBMQHGSA-L Marvin 26.1 7 2026-09-18 +D-GALACTONATE SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +D-GALACTONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +D-GALACTONATE InChIKey RGHNJXZEOKUKBD-MGCNEYSASA-M Marvin 26.1 7 2026-09-18 +D-GALACTONO-1-4-LACTONE SMILE OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +D-GALACTONO-1-4-LACTONE InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +D-GALACTONO-1-4-LACTONE InChIKey SXZYCXMUPBBULW-AIHAYLRMSA-N Marvin 26.1 7 2026-09-18 +D-GALACTOSAMINE-6-PHOSPHATE SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +D-GALACTOSAMINE-6-PHOSPHATE InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +D-GALACTOSAMINE-6-PHOSPHATE InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 +D-GALACTOSYL-13-BETA-D-GALACTOSYL-14-B SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H31O16 0 Marvin 26.1 7 2026-09-18 +D-GALACTOSYL-14-BETA-D-GLUCOSYL-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C6H8O8 -2 Marvin 26.1 7 2026-09-18 +D-GLUCARATE InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L Marvin 26.1 7 2026-09-18 +D-GLUCOSAMINE-6-P SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +D-GLUCOSAMINE-6-P InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 +D-GLUCOSAMINE-6-P InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 +D-GLUCOSYLARYLAMINE SMILE OC[C@H]1O[C@@H](Nc2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C12H12NO5 0 Marvin 26.1 7 2026-09-18 +D-GLUCURONOLACTONE SMILE O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-18 +D-GLUCURONOLACTONE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-18 +D-GLUCURONOLACTONE InChIKey UYUXSRADSPPKRZ-SKNVOMKLSA-N Marvin 26.1 7 2026-09-18 +D-GLUTAMYL-PEPTIDE SMILE [NH3+][C@H](CCC(=O)N[*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 +D-Gal-NAc--Glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C11H18N2O7 1 Marvin 26.1 7 2026-09-18 +D-Galactopyranuronate SMILE OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-Galactopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-Galactopyranuronate InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-M Marvin 26.1 7 2026-09-18 +D-Galactosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 +D-Galactose SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Galactose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 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C25H43N7O16PS2 -1 Marvin 26.1 7 2026-09-18 +D-Glucofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Glucofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Glucofuranose InChIKey AVVWPBAENSWJCB-IVMDWMLBSA-N Marvin 26.1 7 2026-09-18 +D-Glucopyranuronate SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-Glucopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-Glucopyranuronate InChIKey AEMOLEFTQBMNLQ-AQKNRBDQSA-M Marvin 26.1 7 2026-09-18 +D-Glucosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 +D-Glucose SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Glucose InChI 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C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-HAMAMELOSE InChI InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-HAMAMELOSE InChIKey LPZIZDWZKIXVRZ-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 +D-HAMAMELOSE-2-PHOSPHATE SMILE OC[C@]1(OP([O-])([O-])=O)C(O)OC[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-HAMAMELOSE-2-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-2-6(15-16(11,12)13)4(9)3(8)1-14-5(6)10/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-HAMAMELOSE-2-PHOSPHATE InChIKey KJBDAGKSWBPSGR-DUVQVXGLSA-L Marvin 26.1 7 2026-09-18 +D-HEXOSE-6-PHOSPHATE SMILE OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-HEXOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-HEXOSE-6-PHOSPHATE InChIKey NBSCHQHZLSJFNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +D-Hexoses SMILE 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-5 Marvin 26.1 7 2026-09-18 +D-LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +D-LACTOYL-COA InChIKey VIWKEBOLLIEAIL-AGCMQPJKSA-I Marvin 26.1 7 2026-09-18 +D-LYXOSE SMILE OC[C@@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-LYXOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-LYXOSE InChIKey PYMYPHUHKUWMLA-UOWFLXDJSA-N Marvin 26.1 7 2026-09-18 +D-Lyxofuranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Lyxofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Lyxofuranose InChIKey HMFHBZSHGGEWLO-AGQMPKSLSA-N Marvin 26.1 7 2026-09-18 +D-Lyxopyranose SMILE O[C@@H]1COC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Lyxopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Lyxopyranose InChIKey SRBFZHDQGSBBOR-AGQMPKSLSA-N Marvin 26.1 7 2026-09-18 +D-MANNONATE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 +D-MANNONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 +D-MANNONATE InChIKey RGHNJXZEOKUKBD-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 +D-MANNOSYL-1-PHOSPHOUNDECAPRENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 +D-MANNOSYL-1-PHOSPHOUNDECAPRENOL InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 +D-MANNOSYL-1-PHOSPHOUNDECAPRENOL InChIKey IGWCSVFNNDSUBK-WFOXJJRZSA-M Marvin 26.1 7 2026-09-18 +D-MANNOSYL-RHAMNOSYL-ETCETERA SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +D-MANNOSYL-RHAMNOSYL-ETCETERA InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 +D-MANNOSYL-RHAMNOSYL-ETCETERA InChIKey PWFHKWYTYWTQSK-VQWRVLIDSA-L Marvin 26.1 7 2026-09-18 +D-METHYL-MALONYL-COA SMILE C[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +D-METHYL-MALONYL-COA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13+,16+,17+,18-,22+/m0/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +D-METHYL-MALONYL-COA InChIKey MZFOKIKEPGUZEN-IBNUZSNCSA-H Marvin 26.1 7 2026-09-18 +D-MYO-INOSITOL-1-MONOPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-MYO-INOSITOL-1-MONOPHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-MYO-INOSITOL-1-MONOPHOSPHATE InChIKey INAPMGSXUVUWAF-UOTPTPDRSA-L Marvin 26.1 7 2026-09-18 +D-MYO-INOSITOL-13-BISPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O 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InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-MYO-INOSITOL-4-PHOSPHATE InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-18 +D-Mannopyranuronate SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-Mannopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-Mannopyranuronate InChIKey AEMOLEFTQBMNLQ-VANFPWTGSA-M Marvin 26.1 7 2026-09-18 +D-Mannosamines SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +D-Mannosamines InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +D-Mannosamines InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 +D-Olivose SMILE C[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +D-Olivose InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +D-Olivose InChIKey FDWRIIDFYSUTDP-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 +D-PHENYLGLYCINE SMILE [NH3+][C@@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +D-PHENYLGLYCINE InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 +D-PHENYLGLYCINE InChIKey ZGUNAGUHMKGQNY-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +D-PROLINE SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +D-PROLINE InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +D-PROLINE InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +D-Phenylalanyl-Acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])Cc1ccccc1 C23H36N4O9PS 1 Marvin 26.1 7 2026-09-18 +D-Psicose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Psicose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-Psicose InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-18 +D-RIBULOFURANOSE SMILE OCC1(O)OC[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-RIBULOFURANOSE InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-RIBULOFURANOSE InChIKey LQXVFWRQNMEDEE-ZZKAVYKESA-N Marvin 26.1 7 2026-09-18 +D-RIBULOSE SMILE OC[C@@H](O)[C@@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-RIBULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-RIBULOSE InChIKey ZAQJHHRNXZUBTE-NQXXGFSBSA-N Marvin 26.1 7 2026-09-18 +D-RIBULOSE-1-P SMILE OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +D-RIBULOSE-1-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +D-RIBULOSE-1-P InChIKey NBOCCPQHBPGYCX-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 +D-RIBULOSE-15-P2 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +D-RIBULOSE-15-P2 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +D-RIBULOSE-15-P2 InChIKey YAHZABJORDUQGO-NQXXGFSBSA-J Marvin 26.1 7 2026-09-18 +D-Rhamnose SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-Rhamnose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-Rhamnose InChIKey SHZGCJCMOBCMKK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 +D-Ribofuranose SMILE OC[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Ribofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Ribofuranose InChIKey HMFHBZSHGGEWLO-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 +D-Ribopyranose SMILE O[C@@H]1COC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Ribopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Ribopyranose InChIKey SRBFZHDQGSBBOR-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 +D-Ribosyl-Base SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 +D-SEDOHEPTULOSE-1-7-P2 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +D-SEDOHEPTULOSE-1-7-P2 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 +D-SEDOHEPTULOSE-1-7-P2 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J Marvin 26.1 7 2026-09-18 +D-SEDOHEPTULOSE-7-P SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O10P -2 Marvin 26.1 7 2026-09-18 +D-SEDOHEPTULOSE-7-P InChI InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 +D-SEDOHEPTULOSE-7-P InChIKey JDTUMPKOJBQPKX-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 +D-SERINE SMILE [NH3+][C@H](CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-18 +D-SERINE InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 C3H7NO3 0 Marvin 26.1 7 2026-09-18 +D-SERINE InChIKey MTCFGRXMJLQNBG-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 +D-SORBITOL-6-P SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 +D-SORBITOL-6-P InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 +D-SORBITOL-6-P InChIKey GACTWZZMVMUKNG-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 +D-TAGATURONATE SMILE OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-TAGATURONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-TAGATURONATE InChIKey IZSRJDGCGRAUAR-WDCZJNDASA-M Marvin 26.1 7 2026-09-18 +D-TALOSE SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-TALOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-TALOSE InChIKey WQZGKKKJIJFFOK-URLGYRAOSA-N Marvin 26.1 7 2026-09-18 +D-TARTRATE SMILE O[C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 +D-TARTRATE InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-18 +D-TARTRATE InChIKey FEWJPZIEWOKRBE-LWMBPPNESA-L Marvin 26.1 7 2026-09-18 +D-THREONINE SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +D-THREONINE InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +D-THREONINE InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-18 +D-TRP-TRNATRP SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3 -2 Marvin 26.1 7 2026-09-18 +D-TRYPTOPHAN SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +D-TRYPTOPHAN InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +D-TRYPTOPHAN InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-18 +D-TYROSINE SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +D-TYROSINE InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +D-TYROSINE InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +D-Tryptophanyl-tRNA-Trp SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3 -2 Marvin 26.1 7 2026-09-18 +D-Val-Valyl-Carrier-Proteins SMILE CC(C)[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N4O9PS 1 Marvin 26.1 7 2026-09-18 +D-XYLONATE SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +D-XYLONATE InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +D-XYLONATE InChIKey QXKAIJAYHKCRRA-FLRLBIABSA-M Marvin 26.1 7 2026-09-18 +D-XYLONO-14-LACTONE SMILE OC[C@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +D-XYLONO-14-LACTONE InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +D-XYLONO-14-LACTONE InChIKey CUOKHACJLGPRHD-FLRLBIABSA-N Marvin 26.1 7 2026-09-18 +D-XYLULOSE SMILE OC[C@@H](O)[C@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-XYLULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-XYLULOSE InChIKey ZAQJHHRNXZUBTE-WUJLRWPWSA-N Marvin 26.1 7 2026-09-18 +D-Xylopyranose SMILE O[C@@H]1COC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Xylopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Xylopyranose InChIKey SRBFZHDQGSBBOR-IOVATXLUSA-N Marvin 26.1 7 2026-09-18 +D-Xylose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-Xylose InChI 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C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-altrofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-altrofuranose InChIKey AVVWPBAENSWJCB-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 +D-altropyranoses SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-altropyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-altropyranoses InChIKey WQZGKKKJIJFFOK-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 +D-aminoacyl-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@H]([NH3+])[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3 -1 Marvin 26.1 7 2026-09-18 +D-arabinofuranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-arabinofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-arabinofuranose InChIKey HMFHBZSHGGEWLO-ZRMNMSDTSA-N Marvin 26.1 7 2026-09-18 +D-arabinopyranose SMILE O[C@@H]1COC(O)[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-arabinopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-arabinopyranose InChIKey SRBFZHDQGSBBOR-ZRMNMSDTSA-N Marvin 26.1 7 2026-09-18 +D-aspartate-peptidoglycan SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C98H149N9O29P2 -12 Marvin 26.1 7 2026-09-18 +D-aspartate-peptidoglycan InChI InChI=1S/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H149N9O29P2 -12 Marvin 26.1 7 2026-09-18 +D-aspartate-peptidoglycan InChIKey WBQCFVAZNPQBQH-VYTUDSLFSA-B Marvin 26.1 7 2026-09-18 +D-aspartyl-tRNA-Asp SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 +D-erythro-Shinganines SMILE [NH3+][C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC[*] C18H39NO2 1 Marvin 26.1 7 2026-09-18 +D-fructofuranose-1-phosphate SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-fructofuranose-1-phosphate InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-fructofuranose-1-phosphate InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 +D-fructofuranosyl-2-1-D-glucopyranosides SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@@]5(OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C35H60O31 0 Marvin 26.1 7 2026-09-18 +D-fructofuranosyl-2-1-D-glucopyranosides InChI InChI=1S/C35H60O31/c36-1-11-18(43)25(50)31(7-41,61-11)57-8-32(26(51)19(44)12(2-37)62-32)58-9-33(27(52)20(45)13(3-38)63-33)59-10-34(28(53)21(46)14(4-39)64-34)66-35(29(54)22(47)15(5-40)65-35)56-6-16-17(42)23(48)24(49)30(55)60-16/h11-30,36-55H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+/m1/s1 C35H60O31 0 Marvin 26.1 7 2026-09-18 +D-fructofuranosyl-2-1-D-glucopyranosides InChIKey WTZJVJJIHRMWDZ-SDAKHYNGSA-N Marvin 26.1 7 2026-09-18 +D-fructofuranosyl-26-D-glucopyranosides SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO[C@]5(CO[C@]6(CO[C@]7(CO[C@]8(CO[C@]9(CO[*])O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@H](CO)[C@@H](O)[C@@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C54H91O46 0 Marvin 26.1 7 2026-09-18 +D-fructofuranuronate SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-fructofuranuronate InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-fructofuranuronate InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-18 +D-fructopyranose-1-phosphate SMILE O[C@@H]1COC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-fructopyranose-1-phosphate InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-fructopyranose-1-phosphate InChIKey HXRNACQBNUPKDX-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 +D-fucofuranose SMILE C[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-fucofuranose InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4-,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-fucofuranose InChIKey AFNUZVCFKQUDBJ-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 +D-galactofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-galactofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-galactofuranose InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 +D-galactofuransoe SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-galactofuransoe InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-galactofuransoe InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 +D-galactopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-galactopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-galactopyranose InChIKey WQZGKKKJIJFFOK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 +D-galactopyranose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-galactopyranose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-galactopyranose-6-phosphate InChIKey NBSCHQHZLSJFNQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 +D-galactose-1-phosphate SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-galactose-1-phosphate InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-galactose-1-phosphate InChIKey HXXFSFRBOHSIMQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 +D-galactose-6-phosphate SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-galactose-6-phosphate InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-galactose-6-phosphate InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 +D-galactosylceramide SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@H]1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 +D-galacturonate-rhamnogalacturonan SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +D-glucopyranose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-glucopyranose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-glucopyranose-6-phosphate InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 +D-glucose-1-phosphates SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-glucose-1-phosphates InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-glucose-1-phosphates InChIKey HXXFSFRBOHSIMQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 +D-glucose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-glucose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +D-glucose-6-phosphate InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 +D-glutamyl-D-glutamyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +D-glyceroyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CO C17H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +D-gulofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-gulofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-gulofuranose InChIKey AVVWPBAENSWJCB-YIDFTEPTSA-N Marvin 26.1 7 2026-09-18 +D-gulosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +D-idofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-idofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-idofuranose InChIKey AVVWPBAENSWJCB-WHZQZERISA-N Marvin 26.1 7 2026-09-18 +D-idopyranuronate SMILE OC1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-idopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-idopyranuronate InChIKey AEMOLEFTQBMNLQ-ISAMGBGPSA-M Marvin 26.1 7 2026-09-18 +D-idose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-idose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-idose InChIKey GZCGUPFRVQAUEE-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 +D-lactyl-BryA-PKS SMILE C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +D-mannofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-mannofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-mannofuranose InChIKey AVVWPBAENSWJCB-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 +D-mannopyranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-mannopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-mannopyranose InChIKey WQZGKKKJIJFFOK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 +D-mannuronates SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-mannuronates InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +D-mannuronates InChIKey IAJILQKETJEXLJ-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 +D-myo-inositol-pentakisphosphates SMILE OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +D-myo-inositol-pentakisphosphates InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 +D-myo-inositol-pentakisphosphates InChIKey CTPQAXVNYGZUAJ-UHFFFAOYSA-D Marvin 26.1 7 2026-09-18 +D-perosaminopyranose SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C6H14NO4 1 Marvin 26.1 7 2026-09-18 +D-perosaminopyranose InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5+,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 +D-perosaminopyranose InChIKey RJKBJEZZABBYBA-QTVWNMPRSA-O Marvin 26.1 7 2026-09-18 +D-psicofuranose SMILE OC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-psicofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-psicofuranose InChIKey RFSUNEUAIZKAJO-JDJSBBGDSA-N Marvin 26.1 7 2026-09-18 +D-psicopyranose SMILE OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-psicopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-psicopyranose InChIKey LKDRXBCSQODPBY-JDJSBBGDSA-N Marvin 26.1 7 2026-09-18 +D-quinovopyranose SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-quinovopyranose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-quinovopyranose InChIKey SHZGCJCMOBCMKK-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 +D-quinovose SMILE C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-quinovose InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-quinovose InChIKey PNNNRSAQSRJVSB-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 +D-rhamnofuranoses SMILE C[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-rhamnofuranoses InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-rhamnofuranoses InChIKey AFNUZVCFKQUDBJ-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 +D-rhamnopyranoses SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-rhamnopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +D-rhamnopyranoses InChIKey SHZGCJCMOBCMKK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 +D-sorbofuranose SMILE OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-sorbofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-sorbofuranose InChIKey RFSUNEUAIZKAJO-IANNHFEVSA-N Marvin 26.1 7 2026-09-18 +D-sorbopyranose SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-sorbopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-sorbopyranose InChIKey LKDRXBCSQODPBY-IANNHFEVSA-N Marvin 26.1 7 2026-09-18 +D-sorbose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-sorbose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-sorbose InChIKey BJHIKXHVCXFQLS-PYWDMBMJSA-N Marvin 26.1 7 2026-09-18 +D-tagatofuranose SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-tagatofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-tagatofuranose InChIKey RFSUNEUAIZKAJO-OEXCPVAWSA-N Marvin 26.1 7 2026-09-18 +D-tagatopyranose SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-tagatopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-tagatopyranose InChIKey LKDRXBCSQODPBY-OEXCPVAWSA-N Marvin 26.1 7 2026-09-18 +D-tagatose SMILE OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-tagatose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-tagatose InChIKey BJHIKXHVCXFQLS-PQLUHFTBSA-N Marvin 26.1 7 2026-09-18 +D-talofuranoses SMILE OC[C@@H](O)[C@@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-talofuranoses InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-talofuranoses InChIKey AVVWPBAENSWJCB-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 +D-talopyranoses SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-talopyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-talopyranoses InChIKey WQZGKKKJIJFFOK-WHZQZERISA-N Marvin 26.1 7 2026-09-18 +D-talose SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-talose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +D-talose InChIKey GZCGUPFRVQAUEE-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 +D-tyrosyl-tRNA-Tyr SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@H]([NH3+])Cc3ccc(O)cc3)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C37H44N12O23P3 -2 Marvin 26.1 7 2026-09-18 +D-xylofuranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-xylofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +D-xylofuranose InChIKey HMFHBZSHGGEWLO-IOVATXLUSA-N Marvin 26.1 7 2026-09-18 +D1-PIPERIDINE-DICARBOXYLATE SMILE [O-]C(=O)C1CCCC([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +D1-PIPERIDINE-DICARBOXYLATE InChI InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 +D1-PIPERIDINE-DICARBOXYLATE InChIKey SOOPBZRXJMNXTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +D2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +DADP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 +DADP InChI InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 +DADP InChIKey DAEAPNUQQAICNR-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 +DAG-18-2-16-0S SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-16-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-16-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-16-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-18-0s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-18-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-18-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-2-18-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-16-0s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-16-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-16-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-16-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-18-0s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-18-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-18-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAG-18-3-18-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +DAIDZEIN SMILE Oc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C15H9O4 -1 Marvin 26.1 7 2026-09-18 +DAIDZEIN InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 +DAIDZEIN InChIKey ZQSIJRDFPHDXIC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DAMP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +DAMP InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 +DAMP InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 +DAP SMILE NC1=CC=CC(=[NH2+])N1 C5H8N3 1 Marvin 26.1 7 2026-09-18 +DAP InChI InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)/p+1 C5H8N3 1 Marvin 26.1 7 2026-09-18 +DAP InChIKey VHNQIURBCCNWDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +DAPHNIN SMILE OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 +DAPHNIN InChI InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 +DAPHNIN InChIKey HOIXTKAYCMNVMY-PVOAASPHSA-N Marvin 26.1 7 2026-09-18 +DATP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 +DATP InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 +DATP InChIKey SUYVUBYJARFZHO-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 +DCDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 +DCDP InChI InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 +DCDP InChIKey FTDHDKPUHBLBTL-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 +DCMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 +DCMP InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 +DCMP InChIKey NCMVOABPESMRCP-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +DCPIP SMILE Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +DCPIP InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 +DCPIP InChIKey CCBICDLNWJRFPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DCTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 +DCTP InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 +DCTP InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-18 +DDP-NAcMur-Peptides SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H63N9O26P2 -3 Marvin 26.1 7 2026-09-18 +DE-O-GLUCONATE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +DE-O-GLUCONATE InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +DE-O-GLUCONATE InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 +DE-O-K-GLUCONATE SMILE OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 +DE-O-K-GLUCONATE InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 +DE-O-K-GLUCONATE InChIKey CNLFCQPCBQQMHK-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 +DEACETOXYCEPHALOSPORIN-C SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +DEACETOXYCEPHALOSPORIN-C InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 +DEACETOXYCEPHALOSPORIN-C InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 +DEACETOXYVINDOLINE SMILE CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-18 +DEACETOXYVINDOLINE InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-18 +DEACETOXYVINDOLINE InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O Marvin 26.1 7 2026-09-18 +DEACETYLCEPHALOSPORIN-C SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 +DEACETYLCEPHALOSPORIN-C InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 +DEACETYLCEPHALOSPORIN-C InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 +DEACETYLIPECOSIDE SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +DEACETYLIPECOSIDE InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +DEACETYLIPECOSIDE InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-18 +DEACETYLISOIPECOSIDE SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +DEACETYLISOIPECOSIDE InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 +DEACETYLISOIPECOSIDE InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-18 +DEAMIDO-NAD SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +DEAMIDO-NAD InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 +DEAMIDO-NAD InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-18 +DEAMINOHYDROXYBLASTICIDIN-S SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 +DEAMINOHYDROXYBLASTICIDIN-S InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 +DEAMINOHYDROXYBLASTICIDIN-S InChIKey REIIQZAQCCFGIJ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-18 +DECAPRENOL-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 +DECAPRENOL-PHOSPHATE InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O4P -2 Marvin 26.1 7 2026-09-18 +DECAPRENOL-PHOSPHATE InChIKey XBEJBEIXLWRYBT-CMVHWAPMSA-L Marvin 26.1 7 2026-09-18 +DECOYININE SMILE Nc1ncnc2n(cnc12)[C@]1(CO)OC(=C)[C@@H](O)[C@H]1O C11H13N5O4 0 Marvin 26.1 7 2026-09-18 +DECOYININE InChI InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1 C11H13N5O4 0 Marvin 26.1 7 2026-09-18 +DECOYININE InChIKey UZSSGAOAYPICBZ-SOCHQFKDSA-N Marvin 26.1 7 2026-09-18 +DEHYDFUC-CPD SMILE C[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 +DEHYDFUC-CPD InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 +DEHYDFUC-CPD InChIKey FRIWJYNKZPJVRL-IMJSIDKUSA-M Marvin 26.1 7 2026-09-18 +DEHYDRO-3-DEOXY-L-RHAMNONATE SMILE C[C@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 +DEHYDRO-3-DEOXY-L-RHAMNONATE InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 +DEHYDRO-3-DEOXY-L-RHAMNONATE InChIKey FRIWJYNKZPJVRL-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 +DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 +DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 +DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-18 +DEHYDRO-EPIANDROSTERONE-SULFATE SMILE CC12CCC3C(CC=C4CC(CCC34C)OS([O-])(=O)=O)C1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 +DEHYDRO-EPIANDROSTERONE-SULFATE InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 +DEHYDRO-EPIANDROSTERONE-SULFATE InChIKey CZWCKYRVOZZJNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DEHYDROQUINATE SMILE O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-18 +DEHYDROQUINATE InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-18 +DEHYDROQUINATE InChIKey WVMWZWGZRAXUBK-SYTVJDICSA-M Marvin 26.1 7 2026-09-18 +DEHYDROSPHINGANINE SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +DEHYDROSPHINGANINE InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +DEHYDROSPHINGANINE InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +DELTA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +DELTA-TOCOPHEROL InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +DELTA-TOCOPHEROL InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-18 +DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE SMILE [O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O C7H7NO4 -2 Marvin 26.1 7 2026-09-18 +DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE InChI InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H7NO4 -2 Marvin 26.1 7 2026-09-18 +DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE InChIKey CXMBCXQHOXUCEO-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 +DELTA1-PIPERIDEINE-2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCCC1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +DELTA1-PIPERIDEINE-2-CARBOXYLATE InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 +DELTA1-PIPERIDEINE-2-CARBOXYLATE InChIKey GEJXSVNGWOSZPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DELTA1-PYRROLINE_2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +DELTA1-PYRROLINE_2-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +DELTA1-PYRROLINE_2-CARBOXYLATE InChIKey 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C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +DEOXYCHOLYL-COA InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,26-,27+,28?,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 +DEOXYCHOLYL-COA InChIKey YTGXPYMXYISPEB-VYNAGMGFSA-I Marvin 26.1 7 2026-09-18 +DEOXYCYTIDINE SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O4 -1 Marvin 26.1 7 2026-09-18 +DEOXYCYTIDINE InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/p-1/t5-,6+,8+/m0/s1 C9H12N3O4 -1 Marvin 26.1 7 2026-09-18 +DEOXYCYTIDINE InChIKey CKTSBUTUHBMZGZ-SHYZEUOFSA-M Marvin 26.1 7 2026-09-18 +DEOXYGUANOSINE SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +DEOXYGUANOSINE InChI InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 +DEOXYGUANOSINE InChIKey YKBGVTZYEHREMT-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +DEOXYINOSINE SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +DEOXYINOSINE InChI InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 +DEOXYINOSINE InChIKey VGONTNSXDCQUGY-RRKCRQDMSA-N Marvin 26.1 7 2026-09-18 +DEOXYLIMONATE SMILE 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CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H80N3O44 -2 Marvin 26.1 7 2026-09-18 +DESMETHYLSULOCHRIN SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-18 +DESMETHYLSULOCHRIN InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 +DESMETHYLSULOCHRIN InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DESMOSTEROL-CPD SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 +DESMOSTEROL-CPD InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +DESMOSTEROL-CPD InChIKey AVSXSVCZWQODGV-DPAQBDIFSA-N Marvin 26.1 7 2026-09-18 +DETHIOBIOTIN SMILE C[C@@H]1[NH+]=C([O-])N[C@@H]1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 +DETHIOBIOTIN InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m0/s1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 +DETHIOBIOTIN InChIKey AUTOLBMXDDTRRT-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 +DEXTRAN SMILE 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InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-18 +DFA-IV InChIKey WMUHBTATSZQNJG-TWOHWVPZSA-N Marvin 26.1 7 2026-09-18 +DGDG SMILE OC[C@H]1OC(OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +DGDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +DGDP InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 +DGDP InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 +DGDT-Phospholipid SMILE [O-]P(=O)(O[*])OC[C@@H]1CO[*]O[C@H](CO[*])CO[*]O1 C6H10O9P -1 Marvin 26.1 7 2026-09-18 +DGMP SMILE 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CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cccc(O)c1O C27H43N7O12PS 1 Marvin 26.1 7 2026-09-18 +DHB-Arginyl-Seryl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 +DHB-Seryl-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O C24H35N4O13PS 0 Marvin 26.1 7 2026-09-18 +DHB-cysteinyl-Cysteinyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)NC(=O)c1cccc(O)c1O C24H35N4O12PS2 0 Marvin 26.1 7 2026-09-18 +DHB-glycyl-DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CNC(=O)c1cccc(O)c1O C23H33N4O12PS 0 Marvin 26.1 7 2026-09-18 +DHB-glycyl-arginyl-DhbF SMILE C[C@@H](O)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O 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0 Marvin 26.1 7 2026-09-18 +DIHYDROMETHANOPHENAZINE InChI InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H52N2O 0 Marvin 26.1 7 2026-09-18 +DIHYDROMETHANOPHENAZINE InChIKey LNCNNIYZOUNGMU-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 +DIHYDROMONACOLIN-L SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +DIHYDROMONACOLIN-L InChI InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 +DIHYDROMONACOLIN-L InChIKey AGNDLYBQPUJADV-VCWNUMGPSA-N Marvin 26.1 7 2026-09-18 +DIHYDROMONAPTERIN-TRIPHOSPHATE SMILE O[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +DIHYDROMONAPTERIN-TRIPHOSPHATE InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +DIHYDROMONAPTERIN-TRIPHOSPHATE InChIKey DGGUVLXVLHAAGT-NJGYIYPDSA-J Marvin 26.1 7 2026-09-18 +DIHYDRONEOPTERIN-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +DIHYDRONEOPTERIN-P InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 +DIHYDRONEOPTERIN-P InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 +DIHYDRONEOPTERIN-P3 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +DIHYDRONEOPTERIN-P3 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 +DIHYDRONEOPTERIN-P3 InChIKey DGGUVLXVLHAAGT-XINAWCOVSA-J Marvin 26.1 7 2026-09-18 +DIHYDROPTERIN-CH2OH-PP SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 +DIHYDROPTERIN-CH2OH-PP InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 +DIHYDROPTERIN-CH2OH-PP InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +DIHYDROSANGUINARINE SMILE CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H15NO4 0 Marvin 26.1 7 2026-09-18 +DIHYDROSANGUINARINE InChI InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C20H15NO4 0 Marvin 26.1 7 2026-09-18 +DIHYDROSANGUINARINE InChIKey CIUHLXZTZWTVFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIHYDROSIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/[NH+]=C(\C=C1/N2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 +DIHYDROSIROHYDROCHLORIN InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 +DIHYDROSIROHYDROCHLORIN InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G Marvin 26.1 7 2026-09-18 +DIHYDROSTERCULIC-ACID SMILE CCCCCCCCC1CC1CCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1 C10H16N2O5 0 Marvin 26.1 7 2026-09-18 +DIHYDROTHYMIDINE InChIKey FEYHMSUYKIMUAL-UNYLCCJPSA-N Marvin 26.1 7 2026-09-18 +DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE SMILE OC1C=C(C=CC1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 +DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2 C8H6O6 -2 Marvin 26.1 7 2026-09-18 +DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE InChIKey UKFMEOHAOCKDOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +DIHYDROXY-ACETONE-PHOSPHATE SMILE OCC(=O)COP([O-])([O-])=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 +DIHYDROXY-ACETONE-PHOSPHATE InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-18 +DIHYDROXY-ACETONE-PHOSPHATE InChIKey GNGACRATGGDKBX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +DIHYDROXY-BUTANONE-P SMILE CC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6P -2 Marvin 26.1 7 2026-09-18 +DIHYDROXY-BUTANONE-P InChI InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m1/s1 C4H7O6P -2 Marvin 26.1 7 2026-09-18 +DIHYDROXY-BUTANONE-P InChIKey OKYHYXLCTGGOLM-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +DIHYDROXYACETONE SMILE OCC(=O)CO C3H6O3 0 Marvin 26.1 7 2026-09-18 +DIHYDROXYACETONE InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 C3H6O3 0 Marvin 26.1 7 2026-09-18 +DIHYDROXYACETONE InChIKey RXKJFZQQPQGTFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIHYDROXYINDOLE SMILE Oc1cc2cc[nH]c2cc1O C8H7NO2 0 Marvin 26.1 7 2026-09-18 +DIHYDROXYINDOLE InChI InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H C8H7NO2 0 Marvin 26.1 7 2026-09-18 +DIHYDROXYINDOLE InChIKey SGNZYJXNUURYCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIHYDROXYNAPHTHOATE SMILE Oc1cc(C([O-])=O)c(O)c2ccccc12 C11H7O4 -1 Marvin 26.1 7 2026-09-18 +DIHYDROXYNAPHTHOATE InChI 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Marvin 26.1 7 2026-09-18 +DIHYDROXYPIRIDIN-CPD InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIIODO-4-HYDROXYPHENYLPYRUVATE SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 +DIIODO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 +DIIODO-4-HYDROXYPHENYLPYRUVATE InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIIODO-HYDROXYPHENYL-LACTATE SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 +DIIODO-HYDROXYPHENYL-LACTATE InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 +DIIODO-HYDROXYPHENYL-LACTATE InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIIODO-L-TYROSINE SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 +DIIODO-L-TYROSINE InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 +DIIODO-L-TYROSINE InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +DIISOPROPYL-FLUOROPHOSPHATE SMILE CC(C)OP(F)(=O)OC(C)C C6H14FO3P 0 Marvin 26.1 7 2026-09-18 +DIISOPROPYL-FLUOROPHOSPHATE InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 C6H14FO3P 0 Marvin 26.1 7 2026-09-18 +DIISOPROPYL-FLUOROPHOSPHATE InChIKey MUCZHBLJLSDCSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIISOPROPYL-PHOSPHATE SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-18 +DIISOPROPYL-PHOSPHATE InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-18 +DIISOPROPYL-PHOSPHATE InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIMETHYL-CITRACONATE SMILE COC(=O)\C=C(/C)C(=O)OC C7H10O4 0 Marvin 26.1 7 2026-09-18 +DIMETHYL-CITRACONATE InChI InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C7H10O4 0 Marvin 26.1 7 2026-09-18 +DIMETHYL-CITRACONATE InChIKey WQEXBUQDXKPVHR-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +DIMETHYL-D-RIBITYL-LUMAZINE SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 +DIMETHYL-D-RIBITYL-LUMAZINE InChI InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 +DIMETHYL-D-RIBITYL-LUMAZINE InChIKey SXDXRJZUAJBNFL-XKSSXDPKSA-M Marvin 26.1 7 2026-09-18 +DIMETHYL-GLYCINE SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 +DIMETHYL-GLYCINE InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 +DIMETHYL-GLYCINE InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIMETHYLAMINE SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-18 +DIMETHYLAMINE InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 +DIMETHYLAMINE InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +DIMETHYLARSINATE SMILE C[As](C)([O-])=O C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 +DIMETHYLARSINATE InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 +DIMETHYLARSINATE InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIMETHYLARSINOUS-ACID SMILE C[As](C)O C2H7AsO 0 Marvin 26.1 7 2026-09-18 +DIMETHYLARSINOUS-ACID InChI InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3 C2H7AsO 0 Marvin 26.1 7 2026-09-18 +DIMETHYLARSINOUS-ACID InChIKey VDEGQTCMQUFPFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIMETHYLBENZIMIDAZOLE SMILE Cc1cc2nc[nH]c2cc1C C9H10N2 0 Marvin 26.1 7 2026-09-18 +DIMETHYLBENZIMIDAZOLE InChI InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) C9H10N2 0 Marvin 26.1 7 2026-09-18 +DIMETHYLBENZIMIDAZOLE InChIKey LJUQGASMPRMWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIMETHYLMAL-CPD SMILE C\C(=C(/C)C([O-])=O)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 +DIMETHYLMAL-CPD InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C6H6O4 -2 Marvin 26.1 7 2026-09-18 +DIMETHYLMAL-CPD InChIKey CGBYBGVMDAPUIH-ARJAWSKDSA-L Marvin 26.1 7 2026-09-18 +DIMETHYLSUBERIMIDATE SMILE COC(=N)CCCCCCC(=[NH2+])OC C10H21N2O2 1 Marvin 26.1 7 2026-09-18 +DIMETHYLSUBERIMIDATE InChI InChI=1S/C10H20N2O2/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h11-12H,3-8H2,1-2H3/p+1 C10H21N2O2 1 Marvin 26.1 7 2026-09-18 +DIMETHYLSUBERIMIDATE InChIKey FRTGEIHSCHXMTI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +DIMETHYLSULFONIOACETATE SMILE C[S+](C)CC([O-])=O C4H8O2S 0 Marvin 26.1 7 2026-09-18 +DIMETHYLSULFONIOACETATE InChI InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C4H8O2S 0 Marvin 26.1 7 2026-09-18 +DIMETHYLSULFONIOACETATE InChIKey PSBDWGZCVUAZQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +DIMP InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 +DIMP InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 +DIMYRISTOYLPHOSPHATIDYLCHOLINE SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C36H72NO8P 0 Marvin 26.1 7 2026-09-18 +DIMYRISTOYLPHOSPHATIDYLCHOLINE InChI InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1 C36H72NO8P 0 Marvin 26.1 7 2026-09-18 +DIMYRISTOYLPHOSPHATIDYLCHOLINE InChIKey CITHEXJVPOWHKC-UUWRZZSWSA-N Marvin 26.1 7 2026-09-18 +DINITRO-4-HYDROXYPHENYLPYRUVATE SMILE [O-]C(=O)C(=O)Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O C9H4N2O8 -2 Marvin 26.1 7 2026-09-18 +DINITRO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/p-2 C9H4N2O8 -2 Marvin 26.1 7 2026-09-18 +DINITRO-4-HYDROXYPHENYLPYRUVATE InChIKey AIXYOVZVCBPJAR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +DINITRO-L-TYROSINE SMILE [NH3+][C@@H](Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C9H8N3O7 -1 Marvin 26.1 7 2026-09-18 +DINITRO-L-TYROSINE InChI InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/p-1/t5-/m0/s1 C9H8N3O7 -1 Marvin 26.1 7 2026-09-18 +DINITRO-L-TYROSINE InChIKey SAZOSDSFLRXREA-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +DINITROPHENYLHYDRAZINE SMILE NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-18 +DINITROPHENYLHYDRAZINE InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C6H6N4O4 0 Marvin 26.1 7 2026-09-18 +DINITROPHENYLHYDRAZINE InChIKey HORQAOAYAYGIBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIOH-ISOVALERATE SMILE CC(C)(O)C(O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-18 +DIOH-ISOVALERATE InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C5H9O4 -1 Marvin 26.1 7 2026-09-18 +DIOH-ISOVALERATE InChIKey JTEYKUFKXGDTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIOXINDOLE-3-ACETATE SMILE OC1(CC([O-])=O)C([O-])=[NH+]c2ccccc12 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +DIOXINDOLE-3-ACETATE InChI InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 +DIOXINDOLE-3-ACETATE InChIKey MHLHEINWUCSPTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIOXOPIPERAZINE SMILE [O-]C1=NCC([O-])=[NH+]C1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +DIOXOPIPERAZINE InChI InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +DIOXOPIPERAZINE InChIKey BXRNXXXXHLBUKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DIPEPTIDES SMILE [NH3+]C([*])C(=O)NC([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 +DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH InChI InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(28-34(17,18)19)5(3(1)26-32(11,12)13)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 +DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH InChIKey DKLABXZLIOMPIM-UOTPTPDRSA-D Marvin 26.1 7 2026-09-18 +DIPHTHAMIDE SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C(N)=O C13H24N5O2 3 Marvin 26.1 7 2026-09-18 +DIPHTINE SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C13H22N4O3 2 Marvin 26.1 7 2026-09-18 +DIPROPYLETHER SMILE CCCOCCC C6H14O 0 Marvin 26.1 7 2026-09-18 +DIPROPYLETHER InChI InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-18 +DIPROPYLETHER InChIKey POLCUAVZOMRGSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DIPYRROMETHANE SMILE [O-]C(=O)CCC1=C(CC([O-])=O)C(CC2N=C(C[*])C(CC([O-])=O)=C2CCC([O-])=O)=[NH+]C1 C20H20N2O8 -3 Marvin 26.1 7 2026-09-18 +DISCADENINE SMILE CC(C)=CCNc1ncn(CCC([NH3+])C([O-])=O)c2ncnc12 C14H20N6O2 0 Marvin 26.1 7 2026-09-18 +DISCADENINE InChI InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22) C14H20N6O2 0 Marvin 26.1 7 2026-09-18 +DISCADENINE InChIKey KGVAAXZLUAKZEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DISULFIRAM SMILE CCN(CC)C(=S)SSC(=S)N(CC)CC C10H20N2S4 0 Marvin 26.1 7 2026-09-18 +DISULFIRAM InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C10H20N2S4 0 Marvin 26.1 7 2026-09-18 +DISULFIRAM InChIKey AUZONCFQVSMFAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DISULFOXRED-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +DITHIO-NITROBENZOATE SMILE [O-]C(=O)c1cc(SSc2ccc(c(c2)C([O-])=O)[N+]([O-])=O)ccc1[N+]([O-])=O C14H6N2O8S2 -2 Marvin 26.1 7 2026-09-18 +DITHIO-NITROBENZOATE InChI InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O8S2 -2 Marvin 26.1 7 2026-09-18 +DITHIO-NITROBENZOATE InChIKey KIUMMUBSPKGMOY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +DITHIOERYTHRITOL SMILE O[C@@H](CS)[C@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +DITHIOERYTHRITOL InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +DITHIOERYTHRITOL InChIKey VHJLVAABSRFDPM-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 +DITHIOTHREITOL SMILE O[C@@H](CS)[C@@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +DITHIOTHREITOL InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 C4H10O2S2 0 Marvin 26.1 7 2026-09-18 +DITHIOTHREITOL InChIKey VHJLVAABSRFDPM-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +DITP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 +DITP InChI InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 +DITP InChIKey UFJPAQSLHAGEBL-RRKCRQDMSA-J Marvin 26.1 7 2026-09-18 +DIUMYCIN SMILE C\C(C=C)=C/C\C=C\C(C)(C)CCC(=C)C[C@@H]1C(=C)CCCC1(C)C C25H40 0 Marvin 26.1 7 2026-09-18 +DIUMYCIN InChI InChI=1S/C25H40/c1-9-20(2)13-10-11-16-24(5,6)18-15-21(3)19-23-22(4)14-12-17-25(23,7)8/h9,11,13,16,23H,1,3-4,10,12,14-15,17-19H2,2,5-8H3/b16-11+,20-13+/t23-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 +DIUMYCIN InChIKey NEIYBSSICHQONO-ADYFEUPASA-N Marvin 26.1 7 2026-09-18 +DIVINYL-PROTOCHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C5:C6:C(:C(C):C7:C:C8:C(C=C):C(C):C9:C:C:1:[N]:2[Mg](<-[N]:9:8)(<-[N]:3:4)[N]:7:6)C(=O)C5C(=O)OC C35H31MgN4O5 -1 Marvin 26.1 7 2026-09-18 +DIVINYLCHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C35H33MgN4O5 -1 Marvin 26.1 7 2026-09-18 +DL-12-Propanediol SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 +DL-12-Propanediol InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-18 +DL-12-Propanediol InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DL-3-HYDROXYASPARTATE SMILE [NH3+]C(C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +DL-3-HYDROXYASPARTATE InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +DL-3-HYDROXYASPARTATE InChIKey YYLQUHNPNCGKJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DL-5-FLUOROTRYPTOPHAN SMILE [NH3+]C(Cc1c[nH]c2ccc(F)cc12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 +DL-5-FLUOROTRYPTOPHAN InChI InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16) C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 +DL-5-FLUOROTRYPTOPHAN InChIKey INPQIVHQSQUEAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DL-5-METHYLHYDANTOIN SMILE CC1[NH+]=C([O-])N=C1[O-] C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +DL-5-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +DL-5-METHYLHYDANTOIN InChIKey VMAQYKGITHDWKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DL-6-FLUOROTRYPTOPHAN SMILE [NH3+]C(Cc1c[nH]c2cc(F)ccc12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 +DL-6-FLUOROTRYPTOPHAN InChI InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 +DL-6-FLUOROTRYPTOPHAN InChIKey YMEXGEAJNZRQEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DL-6-METHYLTRYPTOPHAN SMILE Cc1ccc2c(CC([NH3+])C([O-])=O)c[nH]c2c1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +DL-6-METHYLTRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +DL-6-METHYLTRYPTOPHAN InChIKey GDMRVYIFGPMUCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DL-CARNITINE SMILE C[N+](C)(C)CC(O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 +DL-CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 C7H15NO3 0 Marvin 26.1 7 2026-09-18 +DL-CARNITINE InChIKey PHIQHXFUZVPYII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DL-Phospholactate SMILE CC(OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 +DL-Phospholactate InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3 C3H4O6P -3 Marvin 26.1 7 2026-09-18 +DL-Phospholactate InChIKey CSZRNWHGZPKNKY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +DL-Phosphomalate SMILE [O-]C(=O)CC(OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-18 +DL-Phosphomalate InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4 C4H3O8P -4 Marvin 26.1 7 2026-09-18 +DL-Phosphomalate InChIKey GWTXMJGSNKSXJW-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +DL-ethionine SMILE CCSCCC([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +DL-ethionine InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +DL-ethionine InChIKey GGLZPLKKBSSKCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DMPBQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H48O2 0 Marvin 26.1 7 2026-09-18 +DMPBQ InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +DMPBQ InChIKey SUFZKUBNOVDJRR-WGEODTKDSA-N Marvin 26.1 7 2026-09-18 +DMSO SMILE CS(C)=O C2H6OS 0 Marvin 26.1 7 2026-09-18 +DMSO InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 0 Marvin 26.1 7 2026-09-18 +DMSO InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +DNA-3-methyladenines SMILE CN1C=[NH+]C(=N)c2ncn([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O3)c12 C11H14N5O9P2 -1 Marvin 26.1 7 2026-09-18 +DNA-46-Diamino-5-Formamidopyrimidine SMILE Nc1ncnc(N[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)c1NC=O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-6-Methyl-Amino-Purines SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 +DNA-6-O-Methyl-Guanines SMILE COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2 -1 Marvin 26.1 7 2026-09-18 +DNA-Adjacent-Pyrimidines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=C([*])C(=O)NC1=O)N1C=C([*])C(=O)NC1=O C18H18N4O18P3 -3 Marvin 26.1 7 2026-09-18 +DNA-Containing-Cytosine SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Containing-N6-Methyladenine SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Cyclobuta-Dipyrimidines SMILE CC12C(N(CNC1=O)[C@@H]1C[C@H](O[*])[C@@H](CO[*])O1)C1(C)C2N([C@@H]2C[C@H](O[*])[C@@H](CO[*])O2)C(=O)NC1=O C20H26N4O9 0 Marvin 26.1 7 2026-09-18 +DNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Guanines SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)N1 C10H11N5O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Hydroxymethyl-cytosines SMILE NC1=NC(=O)N(C=C1CO)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +DNA-Ligase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +DNA-Ligase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7P 1 Marvin 26.1 7 2026-09-18 +DNA-Ligase-L-lysine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C16H24N7O8P 0 Marvin 26.1 7 2026-09-18 +DNA-N SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3 -3 Marvin 26.1 7 2026-09-18 +DNA-N4-Methylcytosine SMILE CNC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H13N3O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-With-G-A-Mismatch SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2 -1 Marvin 26.1 7 2026-09-18 +DNA-With-GO SMILE NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C20H25N5O21P4 -4 Marvin 26.1 7 2026-09-18 +DNA-With-GO-A-Mismatch SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2 -1 Marvin 26.1 7 2026-09-18 +DNA-With-Hypoxanthines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C10H10N4O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-With-Pyrimidine-Dimers SMILE CC12C(N(CNC1=O)[C@@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C1(C)C2N([C@@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H26N4O21P4 -4 Marvin 26.1 7 2026-09-18 +DNA-containing-a-Apyrimidinic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-containing-aPurinic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-containing-abasic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C15H22O20P4 -4 Marvin 26.1 7 2026-09-18 +DNA-containing-diamino-hydro-formamidops SMILE CN(C=O)C1=C(N[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)N=C(N)NC1=O C21H29N5O21P4 -4 Marvin 26.1 7 2026-09-18 +DNA-deoxycytidine-dimer SMILE NC1=NC(=O)N(C2C1C1C2C(N)=NC(=O)N1[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C18H22N6O20P4 -4 Marvin 26.1 7 2026-09-18 +DNA-deoxycytidine-thymidine-dimer SMILE C[C@@]12C(C3C1N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)N=C3N)N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)NC2=O C19H23N5O21P4 -4 Marvin 26.1 7 2026-09-18 +DNA-purines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c([*])[nH+]c([*])nc12 C10H9N4O9P2 -1 Marvin 26.1 7 2026-09-18 +DNA-pyrimidines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1CC([*])C([*])NC1=O C9H12N2O10P2 -2 Marvin 26.1 7 2026-09-18 +DNA-thymidine-deoxycytidine-dimer SMILE C[C@@]12C(C3C1N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)N=C3N)N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)NC2=O C19H23N5O21P4 -4 Marvin 26.1 7 2026-09-18 +DNA-thymidine-dimer SMILE C[C@]12C(N([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O)[C@@]1(C)C2N([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H24N4O22P4 -4 Marvin 26.1 7 2026-09-18 +DNA-thymidines SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C10H12N2O11P2 -2 Marvin 26.1 7 2026-09-18 +DNA-with-3-prime-pp-5-prime-A-cap SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@@H](O)[C@H]1O C15H21N5O15P3 -1 Marvin 26.1 7 2026-09-18 +DNA-with-3-prime-pp-5-prime-G-cap SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +DNA-with-5-prime-deoxycytosine SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](CO)O1 C9H12N3O7P -1 Marvin 26.1 7 2026-09-18 +DNA-with-Alkylated-Adenines SMILE Nc1nc[n+]([*])c2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 +DNA-with-Uracils SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H10N2O11P2 -2 Marvin 26.1 7 2026-09-18 +DNIC SMILE [*]S[Fe](S[*])(N=O)N=O FeN2O2S2 0 Marvin 26.1 7 2026-09-18 +DOCOSANOATE SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O2 -1 Marvin 26.1 7 2026-09-18 +DOCOSANOATE InChI InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 C22H43O2 -1 Marvin 26.1 7 2026-09-18 +DOCOSANOATE InChIKey UKMSUNONTOPOIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DOCOSAPENTAENOYL-2-ENOYL-ACP SMILE CC\C=C/C\C=C\C\C=C\C\C=C\C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +DOCOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +DODECANOATE SMILE CCCCCCCCCCCC([O-])=O C12H23O2 -1 Marvin 26.1 7 2026-09-18 +DODECANOATE InChI InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 C12H23O2 -1 Marvin 26.1 7 2026-09-18 +DODECANOATE InChIKey POULHZVOKOAJMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +DOLICHOL SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-18 +DOLICHOL InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H132O 0 Marvin 26.1 7 2026-09-18 +DOLICHOL InChIKey COURORAOJFKVCU-AMBVJARFSA-N Marvin 26.1 7 2026-09-18 +DOLICHOLP SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O4P -2 Marvin 26.1 7 2026-09-18 +DOLICHOLP InChI InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O4P -2 Marvin 26.1 7 2026-09-18 +DOLICHOLP InChIKey BWKNNYLEGLXMHQ-AMBVJARFSA-L Marvin 26.1 7 2026-09-18 +DON-DON-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC(=O)C=[N+]=N C20H35N6O10PS 2 Marvin 26.1 7 2026-09-18 +DOPAMINE SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +DOPAMINE InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 +DOPAMINE InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +DOPAQUINONE SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-18 +DOPAQUINONE InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 +DOPAQUINONE InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +DPG SMILE O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 +DPG InChI InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 +DPG InChIKey LJQLQCAXBUHEAZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 +DS-Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6 -6 Marvin 26.1 7 2026-09-18 +DS-Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6 -6 Marvin 26.1 7 2026-09-18 +DSBBPROT-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +DSBC-CPLX SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +DSBD-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15+/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE InChIKey UIVJXHWSIFBBCY-TUZIAHAMSA-L Marvin 26.1 7 2026-09-18 +DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15?/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE InChIKey PSXWNITXWWECNY-SRPWTXKTSA-K Marvin 26.1 7 2026-09-18 +DTDP-D-FUCOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-D-FUCOSE InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-D-FUCOSE InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-18 +DTDP-D-GALACTOSE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-D-GALACTOSE InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-D-GALACTOSE InChIKey YSYKRGRSMLTJNL-OAOVJFGZSA-K Marvin 26.1 7 2026-09-18 +DTDP-D-GLUCOSE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-D-GLUCOSE InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-D-GLUCOSE InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-18 +DTDP-DEOH-DEOXY-GLUCOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-DEOH-DEOXY-GLUCOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-DEOH-DEOXY-GLUCOSE InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-18 +DTDP-DEOH-DEOXY-MANNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-DEOH-DEOXY-MANNOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-DEOH-DEOXY-MANNOSE InChIKey PSXWNITXWWECNY-LPVGZGSHSA-K Marvin 26.1 7 2026-09-18 +DTDP-L-DIHYDROSTREPTOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-L-DIHYDROSTREPTOSE InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14+,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-L-DIHYDROSTREPTOSE InChIKey LOULRGSWJAXPFN-JHJMUWKLSA-K Marvin 26.1 7 2026-09-18 +DTDP-RHAMNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-RHAMNOSE InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DTDP-RHAMNOSE InChIKey ZOSQFDVXNQFKBY-CGAXJHMRSA-K Marvin 26.1 7 2026-09-18 +DTDP-SUGARS SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[*])O2)C(=O)NC1=O C10H13N2O11P2 -2 Marvin 26.1 7 2026-09-18 +DUDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 +DUDP InChI InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 +DUDP InChIKey QHWZTVCCBMIIKE-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +DUDP-L-RHAMNOSE SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DUDP-L-RHAMNOSE InChI InChI=1S/C15H24N2O15P2/c1-6-11(20)12(21)13(22)14(29-6)31-34(26,27)32-33(24,25)28-5-8-7(18)4-10(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/p-3/t6-,7-,8+,10+,11-,12+,13+,14?/m0/s1 C15H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 +DUDP-L-RHAMNOSE InChIKey WQNUMQIGYLPRJS-UGXKCPMBSA-K Marvin 26.1 7 2026-09-18 +DUMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 +DUMP InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 +DUMP InChIKey JSRLJPSBLDHEIO-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 +DUTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 +DUTP InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 +DUTP InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 +DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Deacetylated-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1[NH3+])C([O-])=O)C([O-])=O C76H123N16O38 -1 Marvin 26.1 7 2026-09-18 +Deamido-bleomycins SMILE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*] C50H71N16O22S2 0 Marvin 26.1 7 2026-09-18 +Deaminated-Amine-Donors SMILE O=[*] O 0 Marvin 26.1 7 2026-09-18 +Decanoyl-ACPs SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +Decanoyl-HmqF-Proteins SMILE CCCCCCCCCC(=O)S[*] C10H19OS 0 Marvin 26.1 7 2026-09-18 +Decanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Delta-14-steroids SMILE CC12CCC3C(CCC4CCCCC34C)C1=CCC2[*] C19H29 0 Marvin 26.1 7 2026-09-18 +Delta-GalA-rhamnogalacturonan SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +Delta-Lactams SMILE [*]C1C([*])C([*])C(=O)N([*])C1[*] C5H4NO 0 Marvin 26.1 7 2026-09-18 +Delta-Selinenes SMILE CC(C)C1=CC2=C(C)CCCC2(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 +Delta-Selinenes InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +Delta-Selinenes InChIKey VEGYMPQCXPVQJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Delta-lactones SMILE [*]C1OC(=O)C([*])C([*])C1[*] C5H4O2 0 Marvin 26.1 7 2026-09-18 +Delta4-hexadecenoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +Delta5-Delta7-Steroids SMILE CC12CCC3C(=CC=C4CC(O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 +Delta6-hexadecenoyl-ACPs SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +Delta7-Steroids SMILE CC12CCC3C(=CCC4CC(O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 +Demethylated-Ubiquinols SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)C[*])c1O C13H17O4 0 Marvin 26.1 7 2026-09-18 +Demethylated-methyl-acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Demethylmenaquinols SMILE C\C(C[*])=C/Cc1cc(O)c2ccccc2c1O C15H15O2 0 Marvin 26.1 7 2026-09-18 +Demethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2ccccc2C1=O C15H13O2 0 Marvin 26.1 7 2026-09-18 +Deoxy-GlcA-Man-Xanthan-Backbone SMILE CC(=O)OC[C@H]1O[C@H](O[*])[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C14H18O12 -1 Marvin 26.1 7 2026-09-18 +Deoxy-MupU-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)[C@@H]1O C40H66N3O16PS 0 Marvin 26.1 7 2026-09-18 +Deoxy-MupW-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C31H52N3O14PS 0 Marvin 26.1 7 2026-09-18 +Deoxy-Ribonucleoside-3P SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +Deoxy-Ribonucleoside-Diphosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 +Deoxy-Ribonucleoside-Monophosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +Deoxy-Ribonucleoside-Triphosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 +Deoxy-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 +Deoxyhypusine-Synthase-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Deoxynucleotides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 +Deoxypseudomonic-Acid-B-ACP SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C40H68N3O16PS 0 Marvin 26.1 7 2026-09-18 +Deoxystreptamine-Antib SMILE [NH3+][C@H]1C[C@@H]([NH3+])C(O[*])[C@@H](O)C1O[*] C6H14N2O3 2 Marvin 26.1 7 2026-09-18 +Depsipeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)OC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C10H11N4O7 0 Marvin 26.1 7 2026-09-18 +Depurinated-DNA SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H15O15P3 -3 Marvin 26.1 7 2026-09-18 +Dermatan-NAcGal-4-sulfates SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@H]4C([O-])=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1OC1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H78N3O50S2 -4 Marvin 26.1 7 2026-09-18 +Dermatan-NAcGal-46-disulfates SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@H]2C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H](OC3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C(O)=O C54H75N3O62S6 -7 Marvin 26.1 7 2026-09-18 +Dermatan-NAcGal-6-sulfates SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[*] C8H12NO9S -1 Marvin 26.1 7 2026-09-18 +Dermatan-NacGal SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[*] C8H13NO6 0 Marvin 26.1 7 2026-09-18 +Dermatan-Sulfate SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C54H76N3O56S4 -6 Marvin 26.1 7 2026-09-18 +Dermatan-sulfate-L-IdoA2S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H79N3O47S -3 Marvin 26.1 7 2026-09-18 +Dermatan-sulfate-disaccharides SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +Dermatan-sulfate-disaccharides InChI InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8+,9-,10-,11-,13+,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +Dermatan-sulfate-disaccharides InChIKey KYXFEXHDCVKJRO-YEUPZNETSA-J Marvin 26.1 7 2026-09-18 +Desaturated-Thalian-diols SMILE C[C@H](\C=C/C=C(\C)CCC=C(C)C)[C@@]1(C)C([*])C([*])C2=C1C([*])C([*])[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H44O 0 Marvin 26.1 7 2026-09-18 +Desulfoaliphaticglucosinolates SMILE CS[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C10H19NO6S2 0 Marvin 26.1 7 2026-09-18 +Detyrosinated-alpha-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 +DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Di-Rhamnolipids SMILE C[C@@H]1O[C@@H](O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H31O13 -1 Marvin 26.1 7 2026-09-18 +Diacyl-sn-Glycerols SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +Diacylglycerides SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 +Diacylglycerol-NNN-trimethylhomoserines SMILE C[N+](C)(C)[C@@H](CCOC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C12H19NO7 0 Marvin 26.1 7 2026-09-18 +Diacylglycerol-Prolipoproteins SMILE [NH3+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H11NO5S 1 Marvin 26.1 7 2026-09-18 +Diacylglycerolhomoserines SMILE [NH3+][C@@H](CCOC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7 0 Marvin 26.1 7 2026-09-18 +Dialkyl-phosphates SMILE [O-]P(=O)(O[*])O[*] O4P -1 Marvin 26.1 7 2026-09-18 +Dialkylglycerophosphoinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H](CO[*])O[*])[C@H](O)[C@@H]1O C9H16O11P -1 Marvin 26.1 7 2026-09-18 +Dibranched-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)=C/C(=O)OC C39H62N3O18PS 0 Marvin 26.1 7 2026-09-18 +Dietary-retinyl-esters SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 +Diether-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@H](CO[*])O[*] C3H5O6P -1 Marvin 26.1 7 2026-09-18 +Difucosyl-sialyl-Lewis-X SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C51H83N3O37 -1 Marvin 26.1 7 2026-09-18 +Digalactosylceramide-sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16S -1 Marvin 26.1 7 2026-09-18 +Digalactosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13 0 Marvin 26.1 7 2026-09-18 +Digeranylfarnesyl-glycero-phospholipids SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C53H87O6P -1 Marvin 26.1 7 2026-09-18 +Diglucosyl-Caldarchaetidylinositols SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H]3CO[*]O[C@H](COP([O-])(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)CO[*]O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-18 +Dihidrofolate-Glutamate SMILE NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H19N7O5 -1 Marvin 26.1 7 2026-09-18 +Dihydro-Lipoyl-Proteins SMILE SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2S2 1 Marvin 26.1 7 2026-09-18 +Dihydrocarveols SMILE CC1CCC(CC1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 +Dihydrocarveols InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +Dihydrocarveols InChIKey KRCZYMFUWVJCLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Dihydrocarvones SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 +Dihydrocarvones InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +Dihydrocarvones InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Dihydroflavonols SMILE OC1C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 +Dihydrofurano-Derivatives SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CCC(C)(C)O)c1ccc(O)cc1O C21H21O7 -1 Marvin 26.1 7 2026-09-18 +Dihydrofurano-Derivatives InChI InChI=1S/C21H22O7/c1-21(2,26)7-6-13-16(27-3)9-17-18(19(13)24)20(25)14(10-28-17)12-5-4-11(22)8-15(12)23/h4-5,8-10,22-24,26H,6-7H2,1-3H3/p-1 C21H21O7 -1 Marvin 26.1 7 2026-09-18 +Dihydrofurano-Derivatives InChIKey FUIDCBUVLDEBJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Dihydropyrrole-SibD SMILE CC\C=C1/C[NH2+][C@@H](C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N4O9PS 1 Marvin 26.1 7 2026-09-18 +Dihydroquercetins SMILE O[C@@H]1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +Dihydroquercetins InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 +Dihydroquercetins InChIKey CXQWRCVTCMQVQX-MLCCFXAWSA-N Marvin 26.1 7 2026-09-18 +Dihydroxypteridines SMILE Oc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H2N4O2 0 Marvin 26.1 7 2026-09-18 +Dimethoxylariciresinol SMILE COc1cc(CC2COC(C2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C22H28O8 0 Marvin 26.1 7 2026-09-18 +Dimethoxylariciresinol InChI InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3 C22H28O8 0 Marvin 26.1 7 2026-09-18 +Dimethoxylariciresinol InChIKey HBBWYJVDBFYNOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Dimethyl-malonyl-AprA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)C([O-])=O C19H31N3O11PS -1 Marvin 26.1 7 2026-09-18 +Dimethylarsenite-Arsenite-Methyltranferase SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].C[As](C)SC[C@H](N[*])C(=O)O[*] C11H22AsN3O6S3 2 Marvin 26.1 7 2026-09-18 +Dimethylated-Arsenoribosides SMILE C[As](C)(=O)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C7H14AsO5 0 Marvin 26.1 7 2026-09-18 +Dimethylated-Thiorsenoribosides SMILE C[As](C)(=S)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C7H14AsO4S 0 Marvin 26.1 7 2026-09-18 +Dinitrogen-reductase-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Dinucleotide SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 +Dinucleotide-Electron-Carriers SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 +Dinucleotide-Nucleic-Acid SMILE [O-]P(=O)(OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O[*])O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1CO[*] C10H12O8P -1 Marvin 26.1 7 2026-09-18 +Dioxindole-3-Acetyl-3-O-hexoses SMILE OCC1O[C@@H](OC2(CC([O-])=O)C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O C16H18NO9 -1 Marvin 26.1 7 2026-09-18 +Dioxindole-3-Acetyl-3-O-hexoses InChI InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/p-1/t9?,11?,12?,13?,14-,16?/m0/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-18 +Dioxindole-3-Acetyl-3-O-hexoses InChIKey DNQQEEOKVVSMQI-KWOMKUEJSA-M Marvin 26.1 7 2026-09-18 +Dipeptides-Of-D-Amino-Acids SMILE [NH3+][C@H]([*])C(=O)N[C@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +Dipeptides-Of-L-Amino-Acids SMILE [NH3+][C@H]([*])C(=O)N[C@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +Dipeptides-With-Asp-At-N-Terminal SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H]([*])C([O-])=O C6H8N2O5 -1 Marvin 26.1 7 2026-09-18 +Dipeptides-With-C-Terminal-Arg SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C8H17N5O3 1 Marvin 26.1 7 2026-09-18 +Dipeptides-With-C-Terminal-Lys SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C8H17N3O3 1 Marvin 26.1 7 2026-09-18 +Dipeptides-With-C-Terminal-Ornithine SMILE [NH3+]CCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C7H15N3O3 1 Marvin 26.1 7 2026-09-18 +Dipeptides-With-C-Terminal-glycine SMILE [NH3+]C([*])C(=O)NCC([O-])=O C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +Dipeptides-With-Gly-At-N-Terminal SMILE [NH3+]CC(=O)N[C@@H]([*])C([O-])=O C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +Dipeptides-With-Hist-C-Terminal-Position SMILE [NH3+][C@@H]([*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C([O-])=O C8H12N4O3 1 Marvin 26.1 7 2026-09-18 +Dipeptides-With-L-Ala-At-N-Terminal SMILE C[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 +Dipeptides-With-Met-Amino SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C7H13N2O3S 0 Marvin 26.1 7 2026-09-18 +Dipeptides-With-Proline-Carboxy SMILE [NH3+][C@@H]([*])C(=O)N1CCC[C@H]1C([O-])=O C7H11N2O3 0 Marvin 26.1 7 2026-09-18 +Dipeptidyl-Peptidase-I-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 +Dipeptidyl-Peptidase-II-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 +Dipeptidyl-Peptidase-III-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 +Dipeptidyl-Peptidase-IV-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 +Diphthine-methyl-ester-EF2 SMILE COC(=O)[C@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)[N+](C)(C)C C14H25N4O3 3 Marvin 26.1 7 2026-09-18 +Diribonucleotide SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O[C@H]1[*] C10H15O13P2 -3 Marvin 26.1 7 2026-09-18 +Disulfide-Isomerase-with-Disulfide-Bond SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Disulfides SMILE [*]SS[*] S2 0 Marvin 26.1 7 2026-09-18 +Dithiopyrrolones SMILE [*]N1C(=O)C(NC([*])=O)=C2SSC=C12 C6H2N2O2S2 0 Marvin 26.1 7 2026-09-18 +Ditrans-polycis-dolichols SMILE C[C@@H](CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-18 +Ditrans-polycis-dolichols InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-/t80-/m1/s1 C80H132O 0 Marvin 26.1 7 2026-09-18 +Ditrans-polycis-dolichols InChIKey COURORAOJFKVCU-YOKGCGNUSA-N Marvin 26.1 7 2026-09-18 +Ditrans-polycis-polyprenols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C80H130O 0 Marvin 26.1 7 2026-09-18 +Ditrans-polycis-polyprenols InChI InChI=1S/C80H130O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-,80-63- C80H130O 0 Marvin 26.1 7 2026-09-18 +Ditrans-polycis-polyprenols InChIKey XUOPFYDSJOSZBT-HIQRJCTMSA-N Marvin 26.1 7 2026-09-18 +Docos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PS 0 Marvin 26.1 7 2026-09-18 +Dodec-2-enoyl-ACPs SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 +Dodec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 +Dodecanoyl-ACPs SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +Dodecanoyl-RedQ SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +Dodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +Dodecapentaenoyl-Fma-PKS SMILE C\C=C\C=C\C=C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +DolP-glucose-glucuronate SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C92H149O15P -2 Marvin 26.1 7 2026-09-18 +DolP-glucose-glucuronate InChI InChI=1S/C92H151O15P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-103-108(101,102)107-92-87(98)85(96)88(82(65-93)104-92)105-91-86(97)83(94)84(95)89(106-91)90(99)100/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-89,91-98H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,99,100)(H,101,102)/p-2/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81?,82-,83+,84+,85-,86-,87-,88-,89+,91-,92+/m1/s1 C92H149O15P -2 Marvin 26.1 7 2026-09-18 +DolP-glucose-glucuronate InChIKey RAPXLYSVNPSQSB-GMXATICOSA-L Marvin 26.1 7 2026-09-18 +Dolichol-PP SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 +Dolichol-PP InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 +Dolichol-PP InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-18 +Dolichyl-alpha-GlcNAc-P SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C88H144NO9P -2 Marvin 26.1 7 2026-09-18 +Dolichyl-alpha-GlcNAc-P InChI InChI=1S/C88H146NO9P/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-96-99(94,95)98-88-85(89-83(18)91)87(93)86(92)84(66-90)97-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 C88H144NO9P -2 Marvin 26.1 7 2026-09-18 +Dolichyl-alpha-GlcNAc-P InChIKey ATOBWBNUSYVSCZ-VVMSOZENSA-L Marvin 26.1 7 2026-09-18 +Dolichyl-beta-GlcNAc-P SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C88H144NO9P -2 Marvin 26.1 7 2026-09-18 +Dolichyl-beta-GlcNAc-P InChI InChI=1S/C88H146NO9P/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-96-99(94,95)98-88-85(89-83(18)91)87(93)86(92)84(66-90)97-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 C88H144NO9P -2 Marvin 26.1 7 2026-09-18 +Dolichyl-beta-GlcNAc-P InChIKey ATOBWBNUSYVSCZ-VVMSOZENSA-L Marvin 26.1 7 2026-09-18 +Dolichyl-phosphooligosaccharides SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4P -1 Marvin 26.1 7 2026-09-18 +Donor-H1 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Donor-H2 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Double-Stranded-DNA-with-5-CC-3s SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)O1.NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C68H86N16O62P12 -12 Marvin 26.1 7 2026-09-18 +Double-Stranded-DNA-with-terminal-PO4s SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].[O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C30H42O38P8 -10 Marvin 26.1 7 2026-09-18 +Double-Stranded-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C30H42O38P8 -8 Marvin 26.1 7 2026-09-18 +DsDNA-Nicked-CC SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1.NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1.NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C68H87N16O63P12 -13 Marvin 26.1 7 2026-09-18 +DsrC-L-Cysteine SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 +DsrC-L-cysteine-S-sulfate SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*]C(=O)[C@H](CS)[NH2+][*])C([*])=O C6H11N2O5S3 1 Marvin 26.1 7 2026-09-18 +DsrC-disulfide-form SMILE [*][NH2+][C@H]1CSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2S2 1 Marvin 26.1 7 2026-09-18 +DsrC-persulfides SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS[S-])C([*])=O C6H11N2O2S3 1 Marvin 26.1 7 2026-09-18 +DsrC-trisulfides SMILE [*][NH2+][C@H]1CSSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2S3 1 Marvin 26.1 7 2026-09-18 +DsrE-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +DsrE-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +DsrE3A-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +DsrE3A-L-cysteine-S-thiosulfonates SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4S3 0 Marvin 26.1 7 2026-09-18 +E-1-Alkenylsulfenate SMILE OS\C=C\[*] C2H3OS 0 Marvin 26.1 7 2026-09-18 +E-11-TETRADECENOYL-COA SMILE CC\C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +E-11-TETRADECENOYL-COA InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b6-5+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 +E-11-TETRADECENOYL-COA InChIKey WFGNMSCJASVFQK-XNKJMYHLSA-I Marvin 26.1 7 2026-09-18 +E-11-methyl-12-octadec-12-enoate-lipid SMILE CCCCC\C=C\C(C)CCCCCCCCCC([*])=O C19H35O 0 Marvin 26.1 7 2026-09-18 +E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 +E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +E-2-keto-alk-3-ene SMILE CC(=O)\C=C\[*] C4H5O 0 Marvin 26.1 7 2026-09-18 +E-37-DIMETHYLOCTA-16-DIEN-38-DIOL SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 +E-37-DIMETHYLOCTA-16-DIEN-38-DIOL InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 +E-37-DIMETHYLOCTA-16-DIEN-38-DIOL InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 +E-PHENYLITACONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C/c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +E-PHENYLITACONYL-COA InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12-/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +E-PHENYLITACONYL-COA InChIKey CIZCKPNGZPENDV-UMUUVTGISA-H Marvin 26.1 7 2026-09-18 +E-coli-O52-O-antigen-intermediate SMILE CC(O)[C@@H]1O[C@H](O[*]O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]8NC(C)=O)[C@H]7O)O[C@H]6C(C)O)[C@H]5O)O[C@H]4C(C)O)[C@H]3O)O[C@H]2C(C)O)[C@H](O)[C@H]1O C108H179NO44P2 -2 Marvin 26.1 7 2026-09-18 +E-nerolidol SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-18 +E-nerolidol InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 +E-nerolidol InChIKey FQTLCLSUCSAZDY-SDNWHVSQSA-N Marvin 26.1 7 2026-09-18 +E-nithiazine SMILE [O-]C(=O)NC1=NCCCS1 C5H7N2O2S -1 Marvin 26.1 7 2026-09-18 +E-nithiazine InChI InChI=1S/C5H8N2O2S/c8-5(9)7-4-6-2-1-3-10-4/h1-3H2,(H,6,7)(H,8,9)/p-1 C5H7N2O2S -1 Marvin 26.1 7 2026-09-18 +E-nithiazine InChIKey SACOUNYCLOIUNQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +E3-independent-UCP-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +E3-independent-Ubiquitin-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +ECDYSONE SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 +ECDYSONE InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 +ECDYSONE InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-18 +ECTOINE SMILE CC1=[NH+]CC[C@H](N1)C([O-])=O C6H10N2O2 0 Marvin 26.1 7 2026-09-18 +ECTOINE InChI InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C6H10N2O2 0 Marvin 26.1 7 2026-09-18 +ECTOINE InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +EDDHA SMILE Oc1ccccc1C(NCCNC(C([O-])=O)c1ccccc1O)C([O-])=O C18H18N2O6 -2 Marvin 26.1 7 2026-09-18 +EDDHA InChI InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/p-2 C18H18N2O6 -2 Marvin 26.1 7 2026-09-18 +EDDHA InChIKey PZZHMLOHNYWKIK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +EDTA SMILE [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 +EDTA InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 +EDTA InChIKey KCXVZYZYPLLWCC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +EE-PIPEROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +EE-PIPEROYL-COA InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 +EE-PIPEROYL-COA InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-18 +EF-P-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +EF-P-beta-lysyl-L-lysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C12H27N4O2 3 Marvin 26.1 7 2026-09-18 +EF-P-lysyl-hydroxylysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NC(O)CC[C@@H](CC([*])=O)[NH2+][*] C12H27N4O3 3 Marvin 26.1 7 2026-09-18 +EF-P-lysyl-lysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NCCC[C@@H](CC([*])=O)[NH2+][*] C12H27N4O2 3 Marvin 26.1 7 2026-09-18 +EG50003-MONOMER SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H15NO6 1 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C23H38N2O16 1 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C17H28N2O11 1 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-L-Ser-Thr SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-Neu5Ac-23-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C34H54N3O24 0 Marvin 26.1 7 2026-09-18 +EGF-Domain-Protein-Neu5Ac-26-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C34H54N3O24 0 Marvin 26.1 7 2026-09-18 +EGF-Prot-Glc-L-Serine SMILE OC[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H16NO7 1 Marvin 26.1 7 2026-09-18 +EGF-Prot-Xyl-L-Serine SMILE O[C@@H]1CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]1O C8H14NO6 1 Marvin 26.1 7 2026-09-18 +EGTA SMILE [O-]C(=O)C[NH+](CCOCCOCC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C14H22N2O10 -2 Marvin 26.1 7 2026-09-18 +EGTA InChI InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 C14H22N2O10 -2 Marvin 26.1 7 2026-09-18 +EGTA InChIKey DEFVIWRASFVYLL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +EHNA SMILE CCCCCCC(C(C)O)n1cnc2c(N)ncnc12 C14H23N5O 0 Marvin 26.1 7 2026-09-18 +EHNA InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17) C14H23N5O 0 Marvin 26.1 7 2026-09-18 +EHNA InChIKey IOSAAWHGJUZBOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +EICOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +EIF5A-HYPUSINE SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O2 3 Marvin 26.1 7 2026-09-18 +EIF5A-LYSINE SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +ENOL-OXALOACETATE SMILE O\C(=C/C([O-])=O)C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 +ENOL-OXALOACETATE InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1- C4H2O5 -2 Marvin 26.1 7 2026-09-18 +ENOL-OXALOACETATE InChIKey UWYVPFMHMJIBHE-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +ENOL-PHENYLPYRUVATE SMILE O\C(=C/c1ccccc1)C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 +ENOL-PHENYLPYRUVATE InChI InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/b8-6- C9H7O3 -1 Marvin 26.1 7 2026-09-18 +ENOL-PHENYLPYRUVATE InChIKey DEDGUGJNLNLJSR-VURMDHGXSA-M Marvin 26.1 7 2026-09-18 +ENT-COPALYL-DIPHOSPHATE SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +ENT-COPALYL-DIPHOSPHATE InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +ENT-COPALYL-DIPHOSPHATE InChIKey JCAIWDXKLCEQEO-PGHZQYBFSA-K Marvin 26.1 7 2026-09-18 +ENT-KAUR-16-EN-19-AL SMILE C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O C20H30O 0 Marvin 26.1 7 2026-09-18 +ENT-KAUR-16-EN-19-AL InChI InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 +ENT-KAUR-16-EN-19-AL InChIKey JCAVDWHQNFTFBW-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 +ENT-KAUR-16-EN-19-OL SMILE C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-18 +ENT-KAUR-16-EN-19-OL InChI InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +ENT-KAUR-16-EN-19-OL InChIKey TUJQVRFWMWRMIO-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 +ENTEROBACTIN SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 +ENTEROBACTIN InChI 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CCC(=C)C(=O)c1ccc(OCC([O-])=O)c(Cl)c1Cl C13H11Cl2O4 -1 Marvin 26.1 7 2026-09-18 +ETHACRYNATE InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/p-1 C13H11Cl2O4 -1 Marvin 26.1 7 2026-09-18 +ETHACRYNATE InChIKey AVOLMBLBETYQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ETHANAMINE SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-18 +ETHANAMINE InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 +ETHANAMINE InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +ETHANOL-AMINE SMILE [NH3+]CCO C2H8NO 1 Marvin 26.1 7 2026-09-18 +ETHANOL-AMINE InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C2H8NO 1 Marvin 26.1 7 2026-09-18 +ETHANOL-AMINE InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +ETHENOCYTOSINE-IN-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=Cc2nccn2C1=O C11H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 +ETHIONINE SMILE CCSCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +ETHIONINE InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +ETHIONINE InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +ETHYL-2-METHYLACETOACETATE SMILE CCOC(=O)[C@H](C)C(C)=O C7H12O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-2-METHYLACETOACETATE InChI InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 C7H12O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-2-METHYLACETOACETATE InChIKey FNENWZWNOPCZGK-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE SMILE CCOC(=O)[C@H](C)[C@H](C)O C7H14O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE InChI InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 C7H14O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE InChIKey BZFWGBFTIQSEBN-RITPCOANSA-N Marvin 26.1 7 2026-09-18 +ETHYL-3-OXOHEXANOATE SMILE CCCC(=O)CC(=O)OCC C8H14O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-3-OXOHEXANOATE InChI InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C8H14O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-3-OXOHEXANOATE InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ETHYL-ACETOACETATE SMILE CCOC(=O)CC(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-ACETOACETATE InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-ACETOACETATE InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ETHYL-R-3-HYDROXYHEXANOATE SMILE CCC[C@@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-R-3-HYDROXYHEXANOATE InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-R-3-HYDROXYHEXANOATE InChIKey LYRIITRHDCNUHV-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 +ETHYL-S-3-HYDROXYHEXANOATE SMILE CCC[C@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-S-3-HYDROXYHEXANOATE InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 +ETHYL-S-3-HYDROXYHEXANOATE InChIKey LYRIITRHDCNUHV-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +ETHYLACETATE SMILE CCOC(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +ETHYLACETATE InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 +ETHYLACETATE InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ETHYLACETIMIDATE SMILE CCOC(C)=[NH2+] C4H10NO 1 Marvin 26.1 7 2026-09-18 +ETHYLACETIMIDATE InChI InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 +ETHYLACETIMIDATE InChIKey JMIAPORGEDIDLT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +ETHYLBENZENE SMILE CCc1ccccc1 C8H10 0 Marvin 26.1 7 2026-09-18 +ETHYLBENZENE InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C8H10 0 Marvin 26.1 7 2026-09-18 +ETHYLBENZENE InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ETHYLENE-CMPD SMILE C=C C2H4 0 Marvin 26.1 7 2026-09-18 +ETHYLENE-CMPD InChI InChI=1S/C2H4/c1-2/h1-2H2 C2H4 0 Marvin 26.1 7 2026-09-18 +ETHYLENE-CMPD InChIKey VGGSQFUCUMXWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ETOH SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-18 +ETOH InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-18 +ETOH InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ETR-Quinols SMILE Oc1c([*])c([*])c(O)c([*])c1[*] C6H2O2 0 Marvin 26.1 7 2026-09-18 +ETR-Quinones SMILE [*]C1=C([*])C(=O)C([*])=C([*])C1=O C6O2 0 Marvin 26.1 7 2026-09-18 +ETR-Semiquinones SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2 0 Marvin 26.1 7 2026-09-18 +Ecdysteroids SMILE C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H]([*])C[C@]34C)[C@]1(O)CC[C@@H]2[C@H]([*])[C@H](O)CC[*] C23H33O4 0 Marvin 26.1 7 2026-09-18 +Ecdysteroids-22P SMILE C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H]([*])C[C@]34C)[C@]1(O)CC[C@@H]2[C@H]([*])[C@@H](CC[*])OP(O)([O-])=O C23H33O7P -1 Marvin 26.1 7 2026-09-18 +Eicosadienoates SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 +Eicosadienoates InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 +Eicosadienoates InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +Elemental-Sulfur SMILE S S 0 Marvin 26.1 7 2026-09-18 +Elemental-Sulfur InChI InChI=1S/H2S/h1H2 S 0 Marvin 26.1 7 2026-09-18 +Elemental-Sulfur InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Elemental-selenium SMILE [SeH2] Se 0 Marvin 26.1 7 2026-09-18 +Elemental-selenium InChI InChI=1S/H2Se/h1H2 Se 0 Marvin 26.1 7 2026-09-18 +Elemental-selenium InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Elongation-Factor-EF-P-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Elongation-Factor-P-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Elongation-tRNAMet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +Elongation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Elongator-tRNAMet-acetylcytidine SMILE CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N3O12P2 -2 Marvin 26.1 7 2026-09-18 +Enamines SMILE [*]N([*])C([*])=C([*])[*] C2N 0 Marvin 26.1 7 2026-09-18 +Enones SMILE [*]CC(=O)C([*])=C([*])[*] C4H2O 0 Marvin 26.1 7 2026-09-18 +Enoyl-Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCC([O-])=O C21H33N3O11PS -1 Marvin 26.1 7 2026-09-18 +Enoylglutaryl-ACP-methyl-esters SMILE COC(=O)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H32N3O11PS 0 Marvin 26.1 7 2026-09-18 +Enoylpimeloyl-ACP-methyl-esters SMILE COC(=O)CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N3O11PS 0 Marvin 26.1 7 2026-09-18 +Enzyme-PLP-Lys SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6P -1 Marvin 26.1 7 2026-09-18 +EpOH-EOS SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[*] C25H42NO7 0 Marvin 26.1 7 2026-09-18 +Epoxyanthraniloyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C12OC1=CC=CC2[NH3+] C21H32N4O10PS 1 Marvin 26.1 7 2026-09-18 +Epoxylated-Acylceramides SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC(=O)O[*]CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C44H82NO7 0 Marvin 26.1 7 2026-09-18 +Epsilon-Acetyl-CoA SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1ncn1ccnc21 C25H32N7O17P3S -6 Marvin 26.1 7 2026-09-18 +Epsilon-Acetyl-CoA InChI InChI=1S/C25H38N7O17P3S/c1-14(33)53-9-7-26-16(34)4-5-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-15-19(48-50(38,39)40)18(35)24(47-15)32-13-29-17-21-27-6-8-31(21)12-30-22(17)32/h6,8,12-13,15,18-20,24,35-36H,4-5,7,9-11H2,1-3H3,(H,26,34)(H,28,37)(H,41,42)(H,43,44)(H2,38,39,40)/p-6/t15-,18-,19-,20+,24-/m1/s1 C25H32N7O17P3S -6 Marvin 26.1 7 2026-09-18 +Epsilon-Acetyl-CoA InChIKey SNRKTRBYJRLFIS-DJVIHCHSSA-H Marvin 26.1 7 2026-09-18 +Epsilon-lactones SMILE [*]C1OC(=O)C([*])C([*])C([*])C1[*] C6H5O2 0 Marvin 26.1 7 2026-09-18 +Ergothioneine SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +Ergothioneine InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +Ergothioneine InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +Ergothioneine-Thione SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +Ergothioneine-Thione InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 +Ergothioneine-Thione InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +Erythro-GGE SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 +Erythro-GGE InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 +Erythro-GGE InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Erythrulosamine-lysine-proteins SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4 2 Marvin 26.1 7 2026-09-18 +Esters SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 +Ethers SMILE [*]O[*] O 0 Marvin 26.1 7 2026-09-18 +Ethyl-esters SMILE CCOC([*])=O C3H5O2 0 Marvin 26.1 7 2026-09-18 +Even-Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Even-Straight-Chain-234-Sat-FA SMILE [O-]C(=O)CCC[*] C4H6O2 -1 Marvin 26.1 7 2026-09-18 +Excited-blue-fluorescent-proteins SMILE *CC1:C(NC(=O)CC2:C:C:C(*):C:C:2):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C19H14Ca3N3O 6 Marvin 26.1 7 2026-09-18 +Exoaminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H6N2O3 1 Marvin 26.1 7 2026-09-18 +F- SMILE [F-] F -1 Marvin 26.1 7 2026-09-18 +F- InChI InChI=1S/FH/h1H/p-1 F -1 Marvin 26.1 7 2026-09-18 +F- InChIKey KRHYYFGTRYWZRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +F-actin-L-methionine-44 SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 +F-actin-L-methionine-47 SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 +F-actin-L-methionine-S-Oxide-44 SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 +F-actin-L-methionine-S-Oxide-47 SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 +FAD SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 +FAD InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 +FAD InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-18 +FADH SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C C27H32N9O15P2 -2 Marvin 26.1 7 2026-09-18 +FADH InChI InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H32N9O15P2 -2 Marvin 26.1 7 2026-09-18 +FADH InChIKey KKQJCLIXDLBMNI-UYBVJOGSSA-L Marvin 26.1 7 2026-09-18 +FADH2 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 +FADH2 InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 +FADH2 InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-18 +FARNESYL-PP SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +FARNESYL-PP InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 +FARNESYL-PP InChIKey VWFJDQUYCIWHTN-YFVJMOTDSA-K Marvin 26.1 7 2026-09-18 +FARNESYLFARNESYLGERANIOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C40H66O 0 Marvin 26.1 7 2026-09-18 +FARNESYLFARNESYLGERANIOL InChI InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H66O 0 Marvin 26.1 7 2026-09-18 +FARNESYLFARNESYLGERANIOL InChIKey BZORESSIXXHLNB-DJMILUHSSA-N Marvin 26.1 7 2026-09-18 +FE+2 SMILE [Fe++] Fe 2 Marvin 26.1 7 2026-09-18 +FE+2 InChI InChI=1S/Fe/q+2 Fe 2 Marvin 26.1 7 2026-09-18 +FE+2 InChIKey CWYNVVGOOAEACU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FE+3 SMILE [Fe+3] Fe 3 Marvin 26.1 7 2026-09-18 +FE+3 InChI InChI=1S/Fe/q+3 Fe 3 Marvin 26.1 7 2026-09-18 +FE+3 InChIKey VTLYFUHAOXGGBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FE+4 SMILE [Fe+4] Fe 4 Marvin 26.1 7 2026-09-18 +FE+4 InChI InChI=1S/Fe/q+4 Fe 4 Marvin 26.1 7 2026-09-18 +FE+4 InChIKey SGGMZBKLQLBBLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FECOSTEROL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 +FECOSTEROL InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 +FECOSTEROL InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-18 +FERRIC-CITRATE-COMPLEX SMILE [Fe+6].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O C12H28FeO14 6 Marvin 26.1 7 2026-09-18 +FERRIC-CITRATE-COMPLEX InChI InChI=1S/2C6H14O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;/q;;+6 C12H28FeO14 6 Marvin 26.1 7 2026-09-18 +FERRIC-CITRATE-COMPLEX InChIKey CNCFKTJHHDYWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FERRIC-ENTEROBACTIN-COMPLEX SMILE [Fe+3].OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25FeN3O15 1 Marvin 26.1 7 2026-09-18 +FERRIC-ENTEROBACTIN-COMPLEX InChI InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-2/t16-,17-,18-;/m0./s1 C30H25FeN3O15 1 Marvin 26.1 7 2026-09-18 +FERRIC-ENTEROBACTIN-COMPLEX InChIKey NGILTSZTOFYVBF-UVJOBNTFSA-L Marvin 26.1 7 2026-09-18 +FERRICYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-18 +FERROCYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 +FERULIC-ACID SMILE COc1cc(\C=C\C([O-])=O)ccc1O C10H9O4 -1 Marvin 26.1 7 2026-09-18 +FERULIC-ACID InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-18 +FERULIC-ACID InChIKey KSEBMYQBYZTDHS-HWKANZROSA-M Marvin 26.1 7 2026-09-18 +FERULOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +FERULOYL-COA InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 +FERULOYL-COA InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-18 +FLAVANONE-7-O-GLUCOSIDES SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O8 0 Marvin 26.1 7 2026-09-18 +FLAVANONE-7-O-GLUCOSIDES InChI InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1 C21H22O8 0 Marvin 26.1 7 2026-09-18 +FLAVANONE-7-O-GLUCOSIDES InChIKey HPMCYOSTTZQBAP-UZQFATADSA-N Marvin 26.1 7 2026-09-18 +FLAVANONES SMILE [*]C1C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 +FLAVIN SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 +FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](Oc4cc(O)ccc4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-18 +FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE InChI InChI=1S/C27H32O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-16-19(33)21(35)23(37)27(41-16)42-25-18(32)12-4-3-11(28)7-15(12)40-24(25)10-2-5-13(29)14(30)6-10/h2-7,9,16-17,19-31,33-37H,8H2,1H3/t9-,16+,17-,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-18 +FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE InChIKey GBPHSZXQDOPTCQ-HLKULVSNSA-N Marvin 26.1 7 2026-09-18 +FLAVONONE-CMPD SMILE O=C1CC(Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 +FLAVONONE-CMPD InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-18 +FLAVONONE-CMPD InChIKey ZONYXWQDUYMKFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FLDAKOX-MONOMER SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +FLDAKOX-MONOMER InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +FLDAKOX-MONOMER InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +FLDKRED-MONOMER SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +FLDKRED-MONOMER InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +FLDKRED-MONOMER InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +FLUORENE SMILE C1c2ccccc2-c2ccccc12 C13H10 0 Marvin 26.1 7 2026-09-18 +FLUORENE InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C13H10 0 Marvin 26.1 7 2026-09-18 +FLUORENE InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FLUORO-CITRATE SMILE OC(CC([O-])=O)(C(F)C([O-])=O)C([O-])=O C6H4FO7 -3 Marvin 26.1 7 2026-09-18 +FLUORO-CITRATE InChI InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/p-3 C6H4FO7 -3 Marvin 26.1 7 2026-09-18 +FLUORO-CITRATE InChIKey DGXLYHAWEBCTRU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +FMN SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +FMN InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +FMN InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +FMNH SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 +FMNH InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 +FMNH InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +FMNH2 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +FMNH2 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +FMNH2 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +FMPP SMILE OC1=NC(=[NH2+])[N-]c2[nH]cc(CF)c12 C7H7FN4O 0 Marvin 26.1 7 2026-09-18 +FMPP InChI InChI=1S/C7H6FN4O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1H2,(H3-,9,10,11,12,13)/q-1/p+1 C7H7FN4O 0 Marvin 26.1 7 2026-09-18 +FMPP InChIKey SFNNOKOULYEEPU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +FORMALDEHYDE SMILE C=O CH2O 0 Marvin 26.1 7 2026-09-18 +FORMALDEHYDE InChI InChI=1S/CH2O/c1-2/h1H2 CH2O 0 Marvin 26.1 7 2026-09-18 +FORMALDEHYDE InChIKey WSFSSNUMVMOOMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FORMAMIDE SMILE OC=N CH3NO 0 Marvin 26.1 7 2026-09-18 +FORMAMIDE InChI InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) CH3NO 0 Marvin 26.1 7 2026-09-18 +FORMAMIDE InChIKey ZHNUHDYFZUAESO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +FORMATE SMILE [O-]C=O CHO2 -1 Marvin 26.1 7 2026-09-18 +FORMATE InChI InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 CHO2 -1 Marvin 26.1 7 2026-09-18 +FORMATE InChIKey BDAGIHXWWSANSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +FORMONONETIN SMILE COc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C16H11O4 -1 Marvin 26.1 7 2026-09-18 +FORMONONETIN InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 +FORMONONETIN InChIKey HKQYGTCOTHHOMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +FORMYCIN-A SMILE OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C1NNC2=C1N=CNC2=N C10H15N5O4 0 Marvin 26.1 7 2026-09-18 +FORMYCIN-A InChI InChI=1S/C10H15N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,5,7-9,14-18H,1H2,(H2,11,12,13)/t3-,5?,7-,8-,9+/m0/s1 C10H15N5O4 0 Marvin 26.1 7 2026-09-18 +FORMYCIN-A InChIKey SIVHFRZJFCASNV-JPWDWCJRSA-N Marvin 26.1 7 2026-09-18 +FORMYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 +FORMYL-COA InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 +FORMYL-COA InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-18 +FORMYL-GLU SMILE [O-]C=NC(CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +FORMYL-GLU InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 +FORMYL-GLU InChIKey ADZLWSMFHHHOBV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +FORMYL-ISOGLUTAMINE SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=N C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 +FORMYL-ISOGLUTAMINE InChI InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-3/t4-/m0/s1 C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 +FORMYL-ISOGLUTAMINE InChIKey WLTXUKAQFBTJKS-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 +FORMYL-L-METHIONYL-PEPTIDE SMILE CSCC[C@H](NC=O)C([*])=O C6H10NO2S 0 Marvin 26.1 7 2026-09-18 +FORMYL-METHANOFURAN SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CCC(N=C([O-])CCC([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +FORMYL-METHANOFURAN InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25-,26+,27?/m1/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 +FORMYL-METHANOFURAN InChIKey RGBIJPWAWLXPOC-DUGNHKKISA-E Marvin 26.1 7 2026-09-18 +FORMYL-THF-GLU-N SMILE NC1=NC2=C(N[C@@H](CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C20H21N7O6 -1 Marvin 26.1 7 2026-09-18 +FORMYL-THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 +FORMYL-THMPT InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 +FORMYL-THMPT InChIKey RMPHWTMYCVTPKB-ZQPYBXQSSA-K Marvin 26.1 7 2026-09-18 +FORSSMAN-HAPTEN SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 +FRU SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +FRU InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +FRU InChIKey BJHIKXHVCXFQLS-UYFOZJQFSA-N Marvin 26.1 7 2026-09-18 +FRU1P SMILE OC[C@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +FRU1P InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +FRU1P InChIKey RHKKZBWRNHGJEZ-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 +FRUCTOSE-16-DIPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +FRUCTOSE-16-DIPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +FRUCTOSE-16-DIPHOSPHATE InChIKey RNBGYGVWRKECFJ-ARQDHWQXSA-J Marvin 26.1 7 2026-09-18 +FRUCTOSE-2-PHOSPHATE SMILE OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +FRUCTOSE-2-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +FRUCTOSE-2-PHOSPHATE InChIKey PMTUDJVZIGZBIX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 +FRUCTOSE-6P SMILE OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +FRUCTOSE-6P InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +FRUCTOSE-6P InChIKey BGWGXPAPYGQALX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 +FRUCTOSEGLYCINE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CC([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-18 +FRUCTOSEGLYCINE InChI InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-18 +FRUCTOSEGLYCINE InChIKey YGUYJMQMTNJNFS-LPBLVHEISA-N Marvin 26.1 7 2026-09-18 +FRUCTOSELYSINE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +FRUCTOSELYSINE InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +FRUCTOSELYSINE InChIKey BFSYFTQDGRDJNV-AYHFEMFVSA-O Marvin 26.1 7 2026-09-18 +FRUCTOSELYSINE-6-PHOSPHATE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 +FRUCTOSELYSINE-6-PHOSPHATE InChI InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 +FRUCTOSELYSINE-6-PHOSPHATE InChIKey ZICZRZZPXBCXCE-AYHFEMFVSA-M Marvin 26.1 7 2026-09-18 +FRUCTURONATE SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +FRUCTURONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +FRUCTURONATE InChIKey IZSRJDGCGRAUAR-WISUUJSJSA-M Marvin 26.1 7 2026-09-18 +FUCULOSE-1P SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +FUCULOSE-1P InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +FUCULOSE-1P InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-18 +FUM SMILE [O-]C(=O)\C=C\C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-18 +FUM InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ C4H2O4 -2 Marvin 26.1 7 2026-09-18 +FUM InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 +Factor-420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc2ccc(O)cc12)C([*])=O C19H20N3O11P -1 Marvin 26.1 7 2026-09-18 +Factor-VIIIa SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Factor-Va SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Farnesoates SMILE CC(C)=CCCC(C)=C=CCC(C)=CC([O])=O C15H21O2 0 Marvin 26.1 7 2026-09-18 +Farnesoates InChI InChI=1S/C15H21O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6-7,11H,5,8,10H2,1-4H3 C15H21O2 0 Marvin 26.1 7 2026-09-18 +Farnesoates InChIKey GYTMNVUJVCSYAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Farnesols SMILE CC(C)=CCCC(C)=CCCC(C)=CCO C15H26O 0 Marvin 26.1 7 2026-09-18 +Farnesols InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 C15H26O 0 Marvin 26.1 7 2026-09-18 +Farnesols InChIKey CRDAMVZIKSXKFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Farnesylated-CAAX-proteins SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C26H38N5O6S 0 Marvin 26.1 7 2026-09-18 +Fatty-Acid-Anions SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Fatty-Acid-Methyl-Esters SMILE COC(=O)C[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 +Fatty-Acid-Synthase-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Fatty-Acids SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Fatty-Acids-Within-Glycerolipids SMILE [*]CCC([*])=O C3H4O 0 Marvin 26.1 7 2026-09-18 +Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Fatty-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Fatty-Aldehydes SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +Fatty-acid-ethyl-esters SMILE CCOC([*])=O C3H5O2 0 Marvin 26.1 7 2026-09-18 +Fatty-acid-methyl-esters SMILE COC([*])=O C2H3O2 0 Marvin 26.1 7 2026-09-18 +Fatty-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +Fatty-acyl-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 +Fatty-amides SMILE [*]NC([*])=O CHNO 0 Marvin 26.1 7 2026-09-18 +Fe-siderophores SMILE [Fe+3][*] Fe 3 Marvin 26.1 7 2026-09-18 +Fe2-siderophores SMILE [Fe+][*] Fe 1 Marvin 26.1 7 2026-09-18 +Fe3-siderophores SMILE [Fe++][*] Fe 2 Marvin 26.1 7 2026-09-18 +Fe4S4-Cluster-Protein SMILE [S]C[C@H](N[*])C([*])=O.[S]C[C@H](N[*])C([*])=O.[S]C[C@H](N[*])C([*])=O.[S]C[C@H]([NH2+][*])C([*])=O.[S+]12[FeH]3[S+]4[FeH]1[S+]1[FeH-]2[S+]3[FeH-]41 C12H25Fe4N4O4S8 3 Marvin 26.1 7 2026-09-18 +Feraxan SMILE COc1cc(\C=C\C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@@H](CO[C@@H](O[*])[C@@H]3O)O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5OC[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](COC(=O)\C=C\c6ccc(O)c(OC)c6)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O C55H72O35 0 Marvin 26.1 7 2026-09-18 +Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 +Ferrihemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 1 Marvin 26.1 7 2026-09-18 +Ferrileghemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 1 Marvin 26.1 7 2026-09-18 +Ferrohemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 +Ferroleghemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 +Feruloyl-polysaccharides SMILE COc1cc(\C=C\C([*])=O)ccc1O C10H9O3 0 Marvin 26.1 7 2026-09-18 +Fibrin SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 +Final-Intermediate-BryD-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C51H82N3O22PS 0 Marvin 26.1 7 2026-09-18 +Flavan-3-ols SMILE OC1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 +Flavan-4-ols SMILE OC1C([*])[C@H](Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 +Flavanoids SMILE [*]C1C([*])c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*] C15H3O 0 Marvin 26.1 7 2026-09-18 +Flavodoxins-Semiquinones SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 +Flavodoxins-Semiquinones InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 +Flavodoxins-Semiquinones InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +Flavones SMILE [*]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside SMILE OCC1O[C@@H](OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O C26H23O12 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-6-O-Malonyl-B-D-Glu SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H12O11 -1 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-B-D-Glucosides SMILE OC[C@H]1O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O8 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-D-Glucosides SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H15O8 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-Galactosides SMILE OC[C@H]1OC(OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C21H20O8 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-Galactosides InChI InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-Galactosides InChIKey XUDNWQSXPROHLK-LEIZQOOTSA-N Marvin 26.1 7 2026-09-18 +Flavonol-3-O-Glycosides SMILE OCC1OC(OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)C(O)C(O)C1O C21H15O8 0 Marvin 26.1 7 2026-09-18 +Flavonol-3-O-L-Rham-16-D-Glus SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4c([*])c([*])c([*])c([*])c4C3=O)c3c([*])c([*])c([*])c([*])c3[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H21O12 0 Marvin 26.1 7 2026-09-18 +Flavonol-7-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c3C(=O)C([O-])=C(Oc3c2[*])c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O9 -1 Marvin 26.1 7 2026-09-18 +Flavonol-cumaroyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C42H37O20 0 Marvin 26.1 7 2026-09-18 +Flavonol-glucosyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C27H21O13 0 Marvin 26.1 7 2026-09-18 +Flavonol-glucosyl-glucosyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C33H31O18 0 Marvin 26.1 7 2026-09-18 +Flavonols SMILE [O-]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15O3 -1 Marvin 26.1 7 2026-09-18 +Flavonone-rhamnosyl-glucosides SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O C27H32O12 0 Marvin 26.1 7 2026-09-18 +Flavonone-rhamnosyl-glucosides InChI InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O12 0 Marvin 26.1 7 2026-09-18 +Flavonone-rhamnosyl-glucosides InChIKey NGCDNNXVUMHGTD-UJZKHPIGSA-N Marvin 26.1 7 2026-09-18 +Fluorides SMILE F[*] F 0 Marvin 26.1 7 2026-09-18 +Fma-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Folates SMILE NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)nc2C(=O)N1 C19H17N7O5 -1 Marvin 26.1 7 2026-09-18 +Formate-acetyltrans-glycine-radical SMILE [*][NH2+][CH]C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 +Formate-acetyltransferase-glycine SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +Formyl-methanofurans SMILE [O-]C(=O)[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C25H30N4O9 -1 Marvin 26.1 7 2026-09-18 +Fructofuranose SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Fructofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Fructofuranose InChIKey RFSUNEUAIZKAJO-VRPWFDPXSA-N Marvin 26.1 7 2026-09-18 +Fructose SMILE OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Fructose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Fructose InChIKey RFSUNEUAIZKAJO-NSHGFSBMSA-N Marvin 26.1 7 2026-09-18 +Fructose-BisPO4-Aldolase-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Fructose-BisPO4-Aldolase-Tri-Me-Lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Fucofuranoses SMILE CC(O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +Fucofuranoses InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2?,3-,4-,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +Fucofuranoses InChIKey AFNUZVCFKQUDBJ-DOGODKFUSA-N Marvin 26.1 7 2026-09-18 +Fucopyranoses SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +Fucopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +Fucopyranoses InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 +Fucoses SMILE CC1OC(O)C(O)C(O)C1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +Fucoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3 C6H12O5 0 Marvin 26.1 7 2026-09-18 +Fucoses InChIKey SHZGCJCMOBCMKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Fucosides SMILE CC1OC(O[*])C(O)C(O)C1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +Fucosyl-proteins SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H15NO6 1 Marvin 26.1 7 2026-09-18 +G-5-ppp-mRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C10H12N5O14P3 -3 Marvin 26.1 7 2026-09-18 +G-5-prime-PP-5-prime-DNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 +G3P SMILE O[C@H](COP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 +G3P InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 +G3P InChIKey OSJPPGNTCRNQQC-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +G5-pppAmACA-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)n2cnc3c(N)[nH+]cnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C50H60N23O38P7 -5 Marvin 26.1 7 2026-09-18 +G5-pppR-mRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O20P4 -4 Marvin 26.1 7 2026-09-18 +G5pppAACA-mRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([*])=O)n3cnc4c(N)ncnc34)N3C=CC(N)=NC3=O)n3cnc4c(N)[nH+]cnc34)n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)C(=O)N1 C49H58N23O38P7 -5 Marvin 26.1 7 2026-09-18 +GAL-GLCNAC-GAL-GLC SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +GAL-GLCNAC-GAL-GLC InChI InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 +GAL-GLCNAC-GAL-GLC InChIKey AXQLFFDZXPOFPO-YOZLSADCSA-M Marvin 26.1 7 2026-09-18 +GALACTITOL SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +GALACTITOL InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C6H14O6 0 Marvin 26.1 7 2026-09-18 +GALACTITOL InChIKey FBPFZTCFMRRESA-GUCUJZIJSA-N Marvin 26.1 7 2026-09-18 +GALACTITOL-1-PHOSPHATE SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 +GALACTITOL-1-PHOSPHATE InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 +GALACTITOL-1-PHOSPHATE InChIKey GACTWZZMVMUKNG-DPYQTVNSSA-L Marvin 26.1 7 2026-09-18 +GALACTOSAMINE SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +GALACTOSAMINE InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +GALACTOSAMINE InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 26.1 7 2026-09-18 +GALACTOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +GALACTOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +GALACTOSE InChIKey WQZGKKKJIJFFOK-FPRJBGLDSA-N Marvin 26.1 7 2026-09-18 +GALACTOSE-1P SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +GALACTOSE-1P InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +GALACTOSE-1P InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-18 +GALACTOSYL-BETA-GALACTOSAMINYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C22H37N2O16 0 Marvin 26.1 7 2026-09-18 +GALACTOSYLCERAMIDE-SULFATE SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)C1O C10H16NO11S -1 Marvin 26.1 7 2026-09-18 +GAMA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +GAMA-TOCOPHEROL InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 +GAMA-TOCOPHEROL InChIKey QUEDXNHFTDJVIY-DQCZWYHMSA-N Marvin 26.1 7 2026-09-18 +GAMMA-BUTYROBETAINE SMILE C[N+](C)(C)CCCC([O-])=O C7H15NO2 0 Marvin 26.1 7 2026-09-18 +GAMMA-BUTYROBETAINE InChI InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 C7H15NO2 0 Marvin 26.1 7 2026-09-18 +GAMMA-BUTYROBETAINE InChIKey JHPNVNIEXXLNTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +GAMMA-BUTYROBETAINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +GAMMA-BUTYROBETAINYL-COA InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 +GAMMA-BUTYROBETAINYL-COA InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-D-GLUTAMATE SMILE [NH3+][C@H](CCC([O-])=N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-D-GLUTAMATE InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m1/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-D-GLUTAMATE InChIKey OWQDWQKWSLFFFR-PHDIDXHHSA-K Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-PUTRESCINE SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-PUTRESCINE InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-18 +GAMMA-GLUTAMYL-PUTRESCINE InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +GAMMA-HCH SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +GAMMA-HCH InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-18 +GAMMA-HCH InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 +GAMMA-LINOLENOYL-COA SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +GAMMA-LINOLENOYL-COA InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +GAMMA-LINOLENOYL-COA InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-18 +GAMMA-PENTACHLOROCYCLOHEXANE SMILE Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl C6H5Cl5 0 Marvin 26.1 7 2026-09-18 +GAMMA-PENTACHLOROCYCLOHEXANE InChI InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 C6H5Cl5 0 Marvin 26.1 7 2026-09-18 +GAMMA-PENTACHLOROCYCLOHEXANE InChIKey MQYAVRUCONBHOR-JSTMLOLSSA-N Marvin 26.1 7 2026-09-18 +GAP SMILE O[C@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 +GAP InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-18 +GAP InChIKey LXJXRIRHZLFYRP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +GDDs SMILE C.OC[C@H](CO[*])O[*] C4H10O3 0 Marvin 26.1 7 2026-09-18 +GDGT-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@@H]1CO[*]O[C@H](CO[*])CO[*]O1 C6H10O9P -1 Marvin 26.1 7 2026-09-18 +GDNTs SMILE OC[C@@H]1CO[*]O[C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(O)CO)CO[*]O1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +GDP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 +GDP InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 +GDP InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 +GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-18 +GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 +GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE InChIKey ASCXCKCUIAVEEV-ZQXLIXSRSA-L Marvin 26.1 7 2026-09-18 +GDP-D-GLUCOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +GDP-D-GLUCOSE InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +GDP-D-GLUCOSE InChIKey JAGVZTPGBCMIPN-LRJDVEEWSA-L Marvin 26.1 7 2026-09-18 +GDP-GALACTOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +GDP-GALACTOSE InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 +GDP-GALACTOSE InChIKey JAGVZTPGBCMIPN-NRDKGJPRSA-L Marvin 26.1 7 2026-09-18 +GDP-L-GALACTOSE SMILE 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InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b5-3+/t14-,19-,20-,21+,25-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +GLUTACONYL-COA InChIKey URTLOTISFJPPOU-DEGQQWIJSA-H Marvin 26.1 7 2026-09-18 +GLUTAMATE-1-SEMIALDEHYDE SMILE [NH3+][C@@H](CCC([O-])=O)C=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +GLUTAMATE-1-SEMIALDEHYDE InChI InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +GLUTAMATE-1-SEMIALDEHYDE InChIKey MPUUQNGXJSEWTF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +GLUTAMIDE SMILE [NH3+][C@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +GLUTAMIDE InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +GLUTARYL-COA InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 +GLUTARYL-COA InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-18 +GLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +GLUTATHIONE InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 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CC(=O)N[C@@H]1[C@@H](O)CC(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3O)[C@H](NC([O-])=O)[C@@H](O)[C@H]2O)(O[C@@H]1[C@@H](O)[C@@H](O)CO)C([O-])=O C24H37N2O20 -2 Marvin 26.1 7 2026-09-18 +GLYCERALD SMILE OC[C@@H](O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +GLYCERALD InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 C3H6O3 0 Marvin 26.1 7 2026-09-18 +GLYCERALD InChIKey MNQZXJOMYWMBOU-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +GLYCERATE SMILE OC[C@@H](O)C([O-])=O C3H5O4 -1 Marvin 26.1 7 2026-09-18 +GLYCERATE InChI InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1 C3H5O4 -1 Marvin 26.1 7 2026-09-18 +GLYCERATE InChIKey RBNPOMFGQQGHHO-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 +GLYCEROL SMILE OCC(O)CO C3H8O3 0 Marvin 26.1 7 2026-09-18 +GLYCEROL InChI InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8O3 0 Marvin 26.1 7 2026-09-18 +GLYCEROL InChIKey PEDCQBHIVMGVHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +GLYCEROL-3P SMILE OC[C@@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +GLYCEROL-3P InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +GLYCEROL-3P InChIKey AWUCVROLDVIAJX-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +GLYCEROPHOSPHATEN1 SMILE O[C@H](CO[*])COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O C9H18O16P3 -4 Marvin 26.1 7 2026-09-18 +GLYCEROPHOSPHOGLYCEROL SMILE OCC(O)COP([O-])(=O)OCC(O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-18 +GLYCEROPHOSPHOGLYCEROL InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1 C6H14O8P -1 Marvin 26.1 7 2026-09-18 +GLYCEROPHOSPHOGLYCEROL InChIKey LLCSXHMJULHSJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +GLYCERYLPHOSPHORYLCHOLINE SMILE C[N+](C)(C)CCCCP([O-])(=O)CCC(O)CO C11H26NO4P 0 Marvin 26.1 7 2026-09-18 +GLYCERYLPHOSPHORYLCHOLINE InChI InChI=1S/C11H26NO4P/c1-12(2,3)7-4-5-8-17(15,16)9-6-11(14)10-13/h11,13-14H,4-10H2,1-3H3 C11H26NO4P 0 Marvin 26.1 7 2026-09-18 +GLYCERYLPHOSPHORYLCHOLINE InChIKey JVJPJZKJPOLGJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +GLYCINAMIDE SMILE [NH3+]CC([O-])=N C2H6N2O 0 Marvin 26.1 7 2026-09-18 +GLYCINAMIDE InChI InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5) C2H6N2O 0 Marvin 26.1 7 2026-09-18 +GLYCINAMIDE InChIKey BEBCJVAWIBVWNZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +GLYCOCHENODEOXYCHOLATE-7-SULFATE SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO8S -3 Marvin 26.1 7 2026-09-18 +GLYCOCHENODEOXYCHOLATE-7-SULFATE InChI InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-3/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H40NO8S -3 Marvin 26.1 7 2026-09-18 +GLYCOCHENODEOXYCHOLATE-7-SULFATE InChIKey GLYPHOJMMLQNJQ-GYPHWSFCSA-K Marvin 26.1 7 2026-09-18 +GLYCOCHENODEOXYCHOLIC_ACID SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +GLYCOCHENODEOXYCHOLIC_ACID InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +GLYCOCHENODEOXYCHOLIC_ACID InChIKey GHCZAUBVMUEKKP-GYPHWSFCSA-L Marvin 26.1 7 2026-09-18 +GLYCOCHOLIC_ACID SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-18 +GLYCOCHOLIC_ACID InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-18 +GLYCOCHOLIC_ACID InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-18 +GLYCODEOXYCHOLIC_ACID SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +GLYCODEOXYCHOLIC_ACID InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 +GLYCODEOXYCHOLIC_ACID InChIKey WVULKSPCQVQLCU-BUXLTGKBSA-L Marvin 26.1 7 2026-09-18 +GLYCOGENIN SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 +GLYCOL SMILE OCCO C2H6O2 0 Marvin 26.1 7 2026-09-18 +GLYCOL InChI InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 C2H6O2 0 Marvin 26.1 7 2026-09-18 +GLYCOL InChIKey LYCAIKOWRPUZTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +GLYCOLALDEHYDE SMILE OCC=O C2H4O2 0 Marvin 26.1 7 2026-09-18 +GLYCOLALDEHYDE InChI InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 C2H4O2 0 Marvin 26.1 7 2026-09-18 +GLYCOLALDEHYDE InChIKey WGCNASOHLSPBMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +GLYCOLITHOCHOLATE SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO4 -2 Marvin 26.1 7 2026-09-18 +GLYCOLITHOCHOLATE InChI InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H41NO4 -2 Marvin 26.1 7 2026-09-18 +GLYCOLITHOCHOLATE InChIKey XBSQTYHEGZTYJE-OETIFKLTSA-L Marvin 26.1 7 2026-09-18 +GLYCOLITHOCHOLATE-3-SULFATES SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-18 +GLYCOLITHOCHOLATE-3-SULFATES InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-18 +GLYCOLITHOCHOLATE-3-SULFATES InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-18 +GLYCOLLATE SMILE OCC([O-])=O C2H3O3 -1 Marvin 26.1 7 2026-09-18 +GLYCOLLATE InChI InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C2H3O3 -1 Marvin 26.1 7 2026-09-18 +GLYCOLLATE InChIKey AEMRFAOFKBGASW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +GLYCOPROTEIN-ETCETERA-GALACTOSE SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10 0 Marvin 26.1 7 2026-09-18 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POASWCXPGBFHES-WIOCAIACSA-H Marvin 26.1 7 2026-09-18 +GLYCOPROTEIN-PHOSPHO-D-MANNOSE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NC(=O)C[C@H]([NH2+][*])C([*])=O C68H112N4O55P -1 Marvin 26.1 7 2026-09-18 +GLYCOSYL-N-ACYLSPHINGOSINE SMILE CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1O)NC([*])=O C29H54NO8 0 Marvin 26.1 7 2026-09-18 +GLYCYL-PEPTIDE SMILE [NH3+]CC(=O)NC([*])C([O-])=O C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +GLYCYLGLYCINE SMILE [NH3+]CC([O-])=NCC([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +GLYCYLGLYCINE InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 +GLYCYLGLYCINE InChIKey YMAWOPBAYDPSLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +GLYCYRRHETINATE SMILE CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 +GLYCYRRHETINATE InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 +GLYCYRRHETINATE InChIKey MPDGHEJMBKOTSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +GLYCYRRHIZINATE SMILE CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@@H]1O[C@@H]([C@@H](O)C(O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59O16 -3 Marvin 26.1 7 2026-09-18 +GLYCYRRHIZINATE InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19?,21?,22-,23-,24-,25-,26?,27+,28-,29-,30+,31?,34-,35+,38+,39-,40-,41+,42+/m0/s1 C42H59O16 -3 Marvin 26.1 7 2026-09-18 +GLYCYRRHIZINATE InChIKey LPLVUJXQOOQHMX-YXKRSGAASA-K Marvin 26.1 7 2026-09-18 +GLYOX SMILE [O-]C(=O)C=O C2HO3 -1 Marvin 26.1 7 2026-09-18 +GLYOX InChI InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1 C2HO3 -1 Marvin 26.1 7 2026-09-18 +GLYOX InChIKey HHLFWLYXYJOTON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +GMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +GMP InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 +GMP InChIKey HHZBESIFXBCXPQ-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 +GMP-LYSINE-PHOSPHORAMIDATE SMILE COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])N=C(C)O C19H28N7O10P -2 Marvin 26.1 7 2026-09-18 +GMP-LYSINE-PHOSPHORAMIDATE InChI InChI=1S/C19H29N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H5-,20,22,23,24,25,27,30,32,33)/q-1/p-1/t10-,11+,13+,14+,17+/m0/s1 C19H28N7O10P -2 Marvin 26.1 7 2026-09-18 +GMP-LYSINE-PHOSPHORAMIDATE InChIKey PTTFXTWAXGELNC-YRGUDCOPSA-M Marvin 26.1 7 2026-09-18 +GPPOL SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1 C53H93O16 0 Marvin 26.1 7 2026-09-18 +GSH-Glutathione-Binding-Proteins SMILE [*].[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O C10H16N3O6S -1 Marvin 26.1 7 2026-09-18 +GST-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +GST-S-glutathione SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7S2 0 Marvin 26.1 7 2026-09-18 +GTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 +GTP InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H6-,11,13,14,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 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O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)OC[C@H]2O[*])O[C@@H]([C@H]1O)C([O-])=O C32H46O29 -2 Marvin 26.1 7 2026-09-18 +Glutamates SMILE [NH3+]C(CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +Glutamates InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +Glutamates InChIKey WHUUTDBJXJRKMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Glutamine-synthetase-Tyr SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 +Glutamine-synthetase-adenylyl-Tyr SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8P 1 Marvin 26.1 7 2026-09-18 +Glutamyl-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Glutaryl-ACP-methyl-esters SMILE COC(=O)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O11PS 0 Marvin 26.1 7 2026-09-18 +Gly-ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 +Glycerate-Derivatives SMILE [O-]C(=O)C(CO[*])O[*] C3H3O4 -1 Marvin 26.1 7 2026-09-18 +Glycerates SMILE OCC(O)C([O-])=O C3H5O4 -1 Marvin 26.1 7 2026-09-18 +Glycerates InChI InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1 C3H5O4 -1 Marvin 26.1 7 2026-09-18 +Glycerates InChIKey RBNPOMFGQQGHHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Glycero-3-Phospho-N-Acylethanolamine SMILE OC[C@@H](O)COP([O-])(=O)OCCNC([*])=O C6H12NO7P -1 Marvin 26.1 7 2026-09-18 +Glycerol-1-phosphate SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +Glycerol-1-phosphate InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +Glycerol-1-phosphate InChIKey AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +Glycerolipid-Olefinic-Fatty-Acids SMILE CCC=CCCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 +Glycerolipid-crepenynate SMILE CCCCCC#CC\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +Glycerolipid-vernolate SMILE CCCCCC1OC1C\C=C/CCCCCCCC([*])=O C18H31O2 0 Marvin 26.1 7 2026-09-18 +Glycerolipids SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Glycerophosphodiesters SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6P -1 Marvin 26.1 7 2026-09-18 +Glycerophosphoinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 +Glyceryl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CO C17H30N3O11PS 0 Marvin 26.1 7 2026-09-18 +Glycine-Lipids SMILE [O-]C(=O)CNC(=O)C[C@@H](C[*])OC(=O)C[*] C8H10NO5 -1 Marvin 26.1 7 2026-09-18 +Glycoconjugates SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Glycogens SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](OC[C@H]9O[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]%10CO)[C@H](O)[C@@H](O)[C@@H]9O[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@H]%12O[C@H](CO)[C@@H](O[C@H]%13O[C@H](CO)[C@@H](O[C@H]%14O[C@H](CO)[C@@H](O[C@H]%15O[C@H](CO[C@H]%16O[C@H](CO)[C@@H](O[C@H]%17O[C@H](CO)[C@@H](O[C@H]%18O[C@H](CO)[C@@H](O[C@H]%19O[C@H](CO[C@H]%20O[C@H](CO)[C@@H](O[C@H]%21O[C@H](CO)[C@@H](O[C@H]%22O[C@H](CO)[C@@H](O[C@H]%23O[C@H](CO)[C@@H](O[C@H]%24O[C@H](CO)[C@@H](O[C@H]%25O[C@H](CO)[C@@H](O[C@H]%26O[C@H](CO)[C@@H](O[C@H]%27O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@@H](O[C@H]%20O[C@H](CO)[C@@H](O[C@H]%21O[C@H](CO)[C@@H](O[C@H]%22O[C@H](CO)[C@@H](O[C@H]%23O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@@H](O[C@H]%16O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C204H340O171 0 Marvin 26.1 7 2026-09-18 +Glycoprotein-Asn-oligosaccharides SMILE [*]NC(=O)C[C@H]([NH2+][*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Glycoprotein-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Glycoprotein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Glycoprotein-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 +Glycoproteins SMILE [*]NC(=O)CC([NH2+][*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Glycosaminoglycans SMILE CC(=O)NC1[C@H](C[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C(O)C(O[*])C1O)C([O-])=O C15H21NO14S -2 Marvin 26.1 7 2026-09-18 +Glycosphingolipids SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Glycosyl-IPCs SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O)NC([*])=O C16H23NO17P -2 Marvin 26.1 7 2026-09-18 +Glycosylated-Hydroxymethylcytosine-DNAs SMILE NC1=NC(=O)N(C=C1COC1OC(CO)C(O)C(O)C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C16H23N3O17P2 -2 Marvin 26.1 7 2026-09-18 +Glycosylated-Sphingoids SMILE [NH3+][C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[*] C9H19NO7 1 Marvin 26.1 7 2026-09-18 +Glycyl-AlmF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 +Glycyl-DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 +Glycyl-glycyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 +Gramicidin-Pentapeptidyl-Acps SMILE CC(C)C[C@H](NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H74N9O13PS 2 Marvin 26.1 7 2026-09-18 +Gramicidin-S-synthetases SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Gro-P-Glc2-DAG SMILE OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H32O20P -1 Marvin 26.1 7 2026-09-18 +Gro-P-Teichoic-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@H](COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO C71H117N11O51P3 -4 Marvin 26.1 7 2026-09-18 +Gro-P-n-Gro-P-Glc2-DAG SMILE O[C@H](CO[*])COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C26H43O30P3 -3 Marvin 26.1 7 2026-09-18 +Grx-GSH-dithiol SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)NC(CS)C(=O)N[*])C(=O)NCC([O-])=O)C([O-])=O C20H30N8O10S3 0 Marvin 26.1 7 2026-09-18 +Guaiacols SMILE COc1c(O)c([*])c([*])c([*])c1[*] C7H4O2 0 Marvin 26.1 7 2026-09-18 +Guaiacylglycerol-guaiacyl-ether SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 +Guaiacylglycerol-guaiacyl-ether InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 +Guaiacylglycerol-guaiacyl-ether InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Guanidino-2-methyl-but-2-enoyl-CyrB SMILE C\C(=C/CNC(N)=[NH2+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N6O9PS 1 Marvin 26.1 7 2026-09-18 +Guanidinoacetyl-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CNC(N)=[NH2+] C17H32N6O9PS 1 Marvin 26.1 7 2026-09-18 +Guanine10-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine15-in-tRNA-with-GUN-anticodon SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine1575-in-18StRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine2535-in-23S-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine26-Guanine27-in-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C20H22N10O18P3 -3 Marvin 26.1 7 2026-09-18 +Guanine26-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine34-in-tRNA-with-GUN-anticodon SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine34-in-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine37-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine37-in-tRNAPhe SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine46-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine6-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanine9-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +Guanosine-2922-in-27S-pre-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +H-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10 0 Marvin 26.1 7 2026-09-18 +H-pylori-LPS SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H]([C@H](O)CO[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[C@H]6O[C@H]([C@@H](CO)O[C@H]7O[C@H](CO[C@H]8O[C@H](CO[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]%12O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]%13O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]%13O[C@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O)[C@H]%14O[C@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O[C@@H]%16O[C@H](CO)[C@@H](O[C@@H]%17O[C@H](CO)[C@H](O)[C@H](O)[C@H]%17O[C@@H]%17O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%17O)[C@H](O[C@@H]%17O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%17O)[C@H]%16N=C(C)[O-])[C@H]%15O)[C@H](O[C@@H]%15O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%15O)[C@H]%14N=C(C)[O-])[C@H](O[C@@H]%14O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%14O)[C@H]%13N=C(C)[O-])[C@@H]%12O)[C@@H]%11O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@H]4N=C(C)[O-])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O 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C255H439N7O153P -7 Marvin 26.1 7 2026-09-18 +H-pylori-LPS InChIKey RSVVTDDJHYGANQ-QNWNLFTPSA-G Marvin 26.1 7 2026-09-18 +H2CO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-18 +H2CO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-18 +H2CO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +H2SO3 SMILE OS([O-])=O HO3S -1 Marvin 26.1 7 2026-09-18 +H2SO3 InChI InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 HO3S -1 Marvin 26.1 7 2026-09-18 +H2SO3 InChIKey LSNNMFCWUKXFEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +HAEMATOPORPHYRIN-IX SMILE CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)O C34H36N4O6 -2 Marvin 26.1 7 2026-09-18 +HAEMATOPORPHYRIN-IX InChI InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13- C34H36N4O6 -2 Marvin 26.1 7 2026-09-18 +HAEMATOPORPHYRIN-IX InChIKey KFKRXESVMDBTNQ-AMPAVEGJSA-L Marvin 26.1 7 2026-09-18 +HCL SMILE [Cl-] Cl -1 Marvin 26.1 7 2026-09-18 +HCL InChI InChI=1S/ClH/h1H/p-1 Cl -1 Marvin 26.1 7 2026-09-18 +HCL InChIKey VEXZGXHMUGYJMC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +HCN SMILE C#N CHN 0 Marvin 26.1 7 2026-09-18 +HCN InChI InChI=1S/CHN/c1-2/h1H CHN 0 Marvin 26.1 7 2026-09-18 +HCN InChIKey LELOWRISYMNNSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HCO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-18 +HCO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-18 +HCO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +HECT-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +HEME_A SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 3 Marvin 26.1 7 2026-09-18 +HEME_A InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+4/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 3 Marvin 26.1 7 2026-09-18 +HEME_A InChIKey SVJPLUSZMZQHPH-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 +HEME_C SMILE [Fe+4].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 2 Marvin 26.1 7 2026-09-18 +HEME_C InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 2 Marvin 26.1 7 2026-09-18 +HEME_C InChIKey QAZVPQMSKDXZCZ-IDTMDVKXSA-L Marvin 26.1 7 2026-09-18 +HEME_D SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 +HEME_D InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 +HEME_D InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-18 +HEME_O SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 2 Marvin 26.1 7 2026-09-18 +HEME_O InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+4/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 2 Marvin 26.1 7 2026-09-18 +HEME_O InChIKey PEIJBLXXNSTSSK-ARQJTVBPSA-L Marvin 26.1 7 2026-09-18 +HEPARIN SMILE O[C@@H]1[C@@H](NS([O-])(=O)=O)[C@@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C24H30N2O39S6 -8 Marvin 26.1 7 2026-09-18 +HEPARIN-GLUCOSAMINE SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H]([NH3+])[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H]([NH3+])[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C62H97N4O52 0 Marvin 26.1 7 2026-09-18 +HEPARIN-GLUCOSAMINE-3-O-SULFATE SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O[*])[C@H](OS([O-])(=O)=O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)[C@H]([NH3+])[C@H]4OS([O-])(=O)=O)O[C@H]3C([O-])=O)[C@H]([NH3+])[C@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O C62H93N4O64S4 -4 Marvin 26.1 7 2026-09-18 +HEPES SMILE OCC[NH+]1CCN(CCS([O-])(=O)=O)CC1 C8H18N2O4S 0 Marvin 26.1 7 2026-09-18 +HEPES InChI InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) C8H18N2O4S 0 Marvin 26.1 7 2026-09-18 +HEPES InChIKey JKMHFZQWWAIEOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HEPTA-ACYLATED-LIPID-A SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-18 +HEPTA-ACYLATED-LIPID-A InChI 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InChI=1S/C7H11N2O7P2/c1-5-3-2-4-8-6(5)9-7(10,17(11,12)13)18(14,15)16/h2-4H,1H3,(H,8,9)(H2,11,12,13)(H2,14,15,16)/q-1/p-2 C7H9N2O7P2 -3 Marvin 26.1 7 2026-09-18 +HERBICIDE-14A InChIKey SAYXABNZNCLKPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +HEXACHLOROETHANE SMILE ClC(Cl)(Cl)C(Cl)(Cl)Cl C2Cl6 0 Marvin 26.1 7 2026-09-18 +HEXACHLOROETHANE InChI InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 C2Cl6 0 Marvin 26.1 7 2026-09-18 +HEXACHLOROETHANE InChIKey VHHHONWQHHHLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HEXANAL SMILE CCCCCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 +HEXANAL InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 C6H12O 0 Marvin 26.1 7 2026-09-18 +HEXANAL InChIKey JARKCYVAAOWBJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HEXANOATE SMILE CCCCCC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 +HEXANOATE InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 +HEXANOATE InChIKey FUZZWVXGSFPDMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +HEXANOL-CMPD SMILE CCCCCCO C6H14O 0 Marvin 26.1 7 2026-09-18 +HEXANOL-CMPD InChI InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 C6H14O 0 Marvin 26.1 7 2026-09-18 +HEXANOL-CMPD InChIKey ZSIAUFGUXNUGDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HEXANOYL-COA SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +HEXANOYL-COA InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 +HEXANOYL-COA InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +HG+2 SMILE [Hg++] Hg 2 Marvin 26.1 7 2026-09-18 +HG+2 InChI InChI=1S/Hg/q+2 Hg 2 Marvin 26.1 7 2026-09-18 +HG+2 InChIKey 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NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +HISTAMINE SMILE [NH3+]CCc1c[nH+]c[nH]1 C5H11N3 2 Marvin 26.1 7 2026-09-18 +HISTAMINE InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2 C5H11N3 2 Marvin 26.1 7 2026-09-18 +HISTAMINE InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +HISTIDINAL SMILE [NH3+][C@@H](Cc1cnc[nH]1)C=O C6H10N3O 1 Marvin 26.1 7 2026-09-18 +HISTIDINAL InChI InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 +HISTIDINAL InChIKey VYOIELONWKIZJS-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +HISTIDINOL SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 +HISTIDINOL InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 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[O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 +HOMO-CIS-ACONITATE InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 +HOMO-CIS-ACONITATE InChIKey BJYPZFUWWJSAKC-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 +HOMO-CIT SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +HOMO-CIT InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +HOMO-CIT InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-18 +HOMO-CYS SMILE [NH3+][C@@H](CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +HOMO-CYS InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +HOMO-CYS InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +HOMO-I-CIT SMILE O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 +HOMO-I-CIT InChI InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 +HOMO-I-CIT InChIKey OEJZZCGRGVFWHK-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 +HOMO-SER SMILE [NH3+][C@@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +HOMO-SER InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +HOMO-SER InChIKey UKAUYVFTDYCKQA-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +HOMOARGININE SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +HOMOARGININE InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +HOMOARGININE InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +HOMOCYSTINE SMILE [NH3+][C@@H](CCSSCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4S2 0 Marvin 26.1 7 2026-09-18 +HOMOCYSTINE InChI InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4S2 0 Marvin 26.1 7 2026-09-18 +HOMOCYSTINE InChIKey ZTVZLYBCZNMWCF-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 +HOMOGENTISATE SMILE Oc1ccc(O)c(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +HOMOGENTISATE InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +HOMOGENTISATE InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +HOMOMETHIONINE SMILE CSCCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +HOMOMETHIONINE InChI InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +HOMOMETHIONINE InChIKey SFSJZXMDTNDWIX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +HOMOSERINE-LACTONE SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +HOMOSERINE-LACTONE InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 +HYGROMYCIN-B InChIKey GRRNUXAQVGOGFE-GNNWKVJVSA-Q Marvin 26.1 7 2026-09-18 +HYPOTAURINE SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-18 +HYPOTAURINE InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-18 +HYPOTAURINE InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HYPOTAUROCYAMINE SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 +HYPOTAUROCYAMINE InChI InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 +HYPOTAUROCYAMINE InChIKey KYRKWKDNGQIWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +HYPOXANTHINE SMILE Oc1ncnc2[nH]cnc12 C5H4N4O 0 Marvin 26.1 7 2026-09-18 +HYPOXANTHINE InChI InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-18 +HYPOXANTHINE InChIKey FDGQSTZJBFJUBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Halide-Anions SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Haloacetates SMILE OC(=O)C[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +HctD-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +HctE-Intermediate-1 SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C28H48Cl2N3O13PS 0 Marvin 26.1 7 2026-09-18 +HctE-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +HctE-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +HctE-PCP2-Intermediate-2 SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C31H49Cl2N4O13PS2 0 Marvin 26.1 7 2026-09-18 +HctF-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +HctF-PCP1-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C36H57Cl2N4O16PS2 0 Marvin 26.1 7 2026-09-18 +HctF-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +HctF-PCP2-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C39H58Cl2N5O16PS3 0 Marvin 26.1 7 2026-09-18 +Hederagenin-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Heme-b SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 2 Marvin 26.1 7 2026-09-18 +Heme-b InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 2 Marvin 26.1 7 2026-09-18 +Heme-b InChIKey QOCWOMMVULSIMA-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +Heme-d1 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 +Heme-d1 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 +Heme-d1 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-18 +Heme_I SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 2 Marvin 26.1 7 2026-09-18 +Heme_I InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; C49H58FeN4O6 2 Marvin 26.1 7 2026-09-18 +Heme_I InChIKey TUTIHKXOZORAEG-ONCSLILDSA-L Marvin 26.1 7 2026-09-18 +Heparan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55 -3 Marvin 26.1 7 2026-09-18 +Heparan-Glc-N-3-6-trisulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C(O)=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO76S7 -7 Marvin 26.1 7 2026-09-18 +Heparan-GlcN-6-N-bisulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C(O)=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO73S6 -7 Marvin 26.1 7 2026-09-18 +Heparan-NAc-Glc SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[*] C8H13NO6 0 Marvin 26.1 7 2026-09-18 +Heparan-NAc-Glc-6S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C8H12NO9S -1 Marvin 26.1 7 2026-09-18 +Heparan-NAc-glucosaminide SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +Heparan-Sulfate SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O C24H34N2O27S2 -4 Marvin 26.1 7 2026-09-18 +Heparan-glucuronate-terminal SMILE C[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[*])C([O-])=O C7H10O6 -1 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-3-N-disulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO67S4 -7 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-D-GlcNS SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H88NO64S3 -6 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-D-glucosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-D-glucuronate SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C12H17NO14S -2 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-GlcA2S SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[*])O[C@@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C12H16NO17S2 -3 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-GlcN6S SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C6H11NO8S 0 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-L-IdoA-2S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H]([C@@H](O[*])[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@H]1C([O-])=O C68H98N4O61S2 -5 Marvin 26.1 7 2026-09-18 +Heparan-sulfate-L-iduronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55 -3 Marvin 26.1 7 2026-09-18 +Heparin-NAcGlc-3S SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@@H](O[*])[C@@H]1OS([O-])(=O)=O C8H12NO9S -1 Marvin 26.1 7 2026-09-18 +Heparin-sulfo-NGlc SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C6H10NO8S -1 Marvin 26.1 7 2026-09-18 +Heparin-sulfo-NGlc-3S SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1O[*] C6H9NO11S2 -2 Marvin 26.1 7 2026-09-18 +Heparosan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[*])[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] C28H40N2O23 -2 Marvin 26.1 7 2026-09-18 +Heparosan-D-glucuronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C([O-])=O C14H20NO12 -1 Marvin 26.1 7 2026-09-18 +Hepta-oxo-hexadecanoyl-ACPs SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H42N3O16PS 0 Marvin 26.1 7 2026-09-18 +Heptadecanoyl-ACPs SMILE CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +Heptitols SMILE OCC(O)C(O)C(O)C(O)C(O)CO C7H16O7 0 Marvin 26.1 7 2026-09-18 +Heptitols InChI InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2 C7H16O7 0 Marvin 26.1 7 2026-09-18 +Heptitols InChIKey OXQKEKGBFMQTML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Hex-2-enoyl-ACPs SMILE CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +Hex-2-enoyl-TYPE-I-FAS-ACPs SMILE CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +Hexanoyl-ACPs SMILE CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PS 0 Marvin 26.1 7 2026-09-18 +Hexanoyl-TYPE-I-FAS-ACPs SMILE CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PS 0 Marvin 26.1 7 2026-09-18 +Hexaric-Acids SMILE OC(C(O)C(O)C([O-])=O)C(O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 +Hexaric-Acids InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2 C6H8O8 -2 Marvin 26.1 7 2026-09-18 +Hexaric-Acids InChIKey DSLZVSRJTYRBFB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +Hexitols SMILE OCC(O)C(O)C(O)C(O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +Hexitols InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 C6H14O6 0 Marvin 26.1 7 2026-09-18 +Hexitols InChIKey FBPFZTCFMRRESA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Hexosamines SMILE [NH3+]C1C(O)OC(CO)C(O)C1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +Hexosamines InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +Hexosamines InChIKey MSWZFWKMSRAUBD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +Hexosaminides SMILE [NH3+]C1C(O)C(O)[C@@H](CO)OC1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 +Hexose-1-Phosphate SMILE OCC1OC(OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Hexose-1-Phosphate InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Hexose-1-Phosphate InChIKey HXXFSFRBOHSIMQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +Hexoses SMILE OCC(O)C(O)C(O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +Hexoses InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Hexoses InChIKey BJHIKXHVCXFQLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Hexuronates SMILE OC(C=O)C(O)C(O)C(O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Hexuronates InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Hexuronates InChIKey IAJILQKETJEXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Hexuronic-Acids SMILE OC(C=O)C(O)C(O)C(O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Hexuronic-Acids InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Hexuronic-Acids InChIKey IAJILQKETJEXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +High-Mannose-N-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[*])[C@@H](O)[C@H](O[*])[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C26H41N4O17 1 Marvin 26.1 7 2026-09-18 +His-tRNA-2-O-MeAdenosine4 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +His-tRNA-2-O-MeAdenosines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +His-tRNA-Adenosine4 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +His-tRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +Histone-Acetyl-Lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +Histone-Dimethyl-Lysine SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K27 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K27m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K27m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K27m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K36 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K36m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K36m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K36m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K4 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K4m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K4m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K4m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K79 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K79m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K79m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K79m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K9 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K9m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K9m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H3-K9m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H4-K20 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H4-K20m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H4-K20m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 +Histone-H4-K20m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Histone-L-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Histone-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Histone-N-o-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 +Histone-Trimethyl-Lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +HmqF-Proteins SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Holo-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-AcmD-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Arginyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-AsbD-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Base-off-His-on-Enzymes SMILE c1nc2n([C@@H]3O[C@H](C[Co-3]456([N+]7=C8[C@H]([C@@](C)(C7=C(C)C7=[N+]4[C@@]([C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(NC[C@@H](C)OP(O[C@@H]9[C@H](O[C@H](n%10c%11cc(c(cc%11[nH+]c%10)C)C)[C@@H]9O)CO)(=O)[O-])=O)C([NH+]54)=C(C)C4=[N+]6C(C([C@@H]4CCC(=[OH+])N)(C)C)=C8)([C@]([C@@H]7CCC(=[OH+])N)(CC(N)=O)C)C)CC(=O)N)CCC(=O)N)[n+]4c[nH]cc4C[C@@H](C(=O)[*])[NH2+][*])[C@@H](O)[C@H]3O)cnc2c(N)[nH+]1 C78H113CoN21O18P 6 Marvin 26.1 7 2026-09-18 +Holo-Bmp1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-CmaA-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-CmaD-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-DhbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-EntB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Fatty-Acid-Synthase-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Hydroxymethylbilane-Synthase SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C23H24N3O9S -3 Marvin 26.1 7 2026-09-18 +Holo-Isoleucine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-LYS2-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-LmbN-Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-LovF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Phenylalanine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-PltL SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Polyketide-ACP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Pyruvoyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-RedO SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-SfmA-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-SfmB-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-SfmC-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-SibE-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Tryptophyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Tyrosyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-Valyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Holo-malonate-decarboxylases SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3S -1 Marvin 26.1 7 2026-09-18 +Holothins SMILE [*]NC1=C2SSC=C2NC1=O C5H3N2OS2 0 Marvin 26.1 7 2026-09-18 +Hpr-Histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +Hpr-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +HyCE-Ni-Fe-CO-CN2 SMILE *S.*S.*[SH]~[Fe+2]([C]#N)([C]#N)[C]#[O+].*[S][Ni+2] C3H2FeN2NiOS4 5 Marvin 26.1 7 2026-09-18 +Hyaluronan SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[*] C28H40N2O23 -2 Marvin 26.1 7 2026-09-18 +Hyaluronan-NAc-glucosaminide SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +Hyaluronan-glucuronate-terminal SMILE C[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[*])C([O-])=O C7H10O6 -1 Marvin 26.1 7 2026-09-18 +HycE-Fe-CO-CN2 SMILE *S.*S.*S.*[SH]~[Fe+2]([C]#N)([C]#N)[C]#[O+] C3H3FeN2OS4 3 Marvin 26.1 7 2026-09-18 +HycE-Ni-Fe-CO-CN2 SMILE *[S][Ni]1([S]*)[S](*)~[Fe]([C]#N)([C]#N)([C]#[O+])~[S]1* C3FeN2NiOS4 1 Marvin 26.1 7 2026-09-18 +Hydroxamates SMILE ONC([*])=O CH2NO2 0 Marvin 26.1 7 2026-09-18 +Hydroxy-Butyrates SMILE CCC(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +Hydroxy-Butyrates InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +Hydroxy-Butyrates InChIKey AFENDNXGAFYKQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Hydroxy-phthioceranyl-CoA SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Hydroxyacyl-glutathiones SMILE [NH3+]C(CCC(=O)NC(CSC(=O)[*]O)C(=O)NCC([O-])=O)C([O-])=O C11H16N3O8S -1 Marvin 26.1 7 2026-09-18 +Hydroxymalonyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)C([O-])=O C17H27N3O12PS -1 Marvin 26.1 7 2026-09-18 +Hydroxymethylbilane-Synthase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Hydroxymethylbilane-Synthase-ES SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C33H33N4O13S -5 Marvin 26.1 7 2026-09-18 +Hydroxymethylbilane-Synthase-ES2 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C43H42N5O17S -7 Marvin 26.1 7 2026-09-18 +Hydroxymethylbilane-Synthase-ES3 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C53H51N6O21S -9 Marvin 26.1 7 2026-09-18 +Hydroxymethylbilane-Synthase-ES4 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc6[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c6CCC([O-])=O)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C63H60N7O25S -11 Marvin 26.1 7 2026-09-18 +Hydroxyphenyl-bis-thiazolinyl-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CSC(=N1)[C@H]1CSC(=N1)c1ccccc1O C27H36N5O10PS3 0 Marvin 26.1 7 2026-09-18 +Hydroxyphthioceranic-Acids SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C26H47O2 -1 Marvin 26.1 7 2026-09-18 +Hydroxyphthioceranyl-CoA SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -3 Marvin 26.1 7 2026-09-18 +HypCD-Dimer-Fe-CO SMILE *[SH]~[Fe+2](~[CH]#[O+])~[SH]* CHFeOS2 3 Marvin 26.1 7 2026-09-18 +HypCD-Dimer-Fe-CO2 SMILE *[SH]~[Fe+2](~[SH]*)~[C](=O)=O CFeO2S2 2 Marvin 26.1 7 2026-09-18 +HypCDF-Fe-CO-CN2 SMILE *[SH]~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]* C3HFeN2OS2 3 Marvin 26.1 7 2026-09-18 +HypE-Proteins SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +HypE-S-carboxamide SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3S 0 Marvin 26.1 7 2026-09-18 +HypE-S-cyanate SMILE [O-]C(=O)[C@H](CSC#N)[NH2+][*] C4H5N2O2S 0 Marvin 26.1 7 2026-09-18 +Hypoxanthine-37-In-tRNA-Alanines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=N[C-]2C1=NC=NC2=O C10H9N4O11P2 -3 Marvin 26.1 7 2026-09-18 +Hypoxanthine-In-Double-Stranded-RNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +Hypoxanthine-In-tRNAs-34s SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +I-antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C42H70N3O31 0 Marvin 26.1 7 2026-09-18 +IDOSE SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +IDOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +IDOSE InChIKey WQZGKKKJIJFFOK-YIDFTEPTSA-N Marvin 26.1 7 2026-09-18 +IDP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 +IDP InChI InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 +IDP InChIKey JPXZQMKKFWMMGK-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 +III2-a-Fucosyllactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O27 0 Marvin 26.1 7 2026-09-18 +ILE SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +ILE InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +ILE InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +ILE-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +ILE2-tRNAs SMILE 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InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m0/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-ASP InChIKey VAFNMNRKDDAKRM-NSHDSACASA-K Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-BETA-4-D-GLUCOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)Cc1c[nH]c2ccccc12 C16H19NO7 0 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-BETA-4-D-GLUCOSE InChI InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14-,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-BETA-4-D-GLUCOSE InChIKey XSNPKRVRWPBMKE-JPIRQXTESA-N Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-BETA-6-D-GLUCOSE SMILE O[C@@H]1O[C@H](COC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-BETA-6-D-GLUCOSE InChI InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2/t11-,13-,14+,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-BETA-6-D-GLUCOSE InChIKey DKHLXGMLDJKOFU-YMILTQATSA-N Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-GLN SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H14N3O4 -3 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-GLN InChI InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-3/t12-/m0/s1 C15H14N3O4 -3 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-GLN InChIKey DVJIJAYHBZALOJ-LBPRGKRZSA-K Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-GLU SMILE [O-]C(=O)CC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H13N2O5 -3 Marvin 26.1 7 2026-09-18 +INDOLE-3-ACETYL-GLU InChI InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-/m0/s1 C15H13N2O5 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2026-09-18 +ISOCHORISMATE InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 +ISOCHORISMATE InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 +ISOCHROMANONE SMILE O=C1Cc2ccccc2CO1 C9H8O2 0 Marvin 26.1 7 2026-09-18 +ISOCHROMANONE InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 +ISOCHROMANONE InChIKey ILHLUZUMRJQEAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ISOCITHASE-P SMILE *O[P](=O)(=O)=O O4P 0 Marvin 26.1 7 2026-09-18 +ISOEUGENOL SMILE COc1cc(\C=C\C)ccc1O C10H12O2 0 Marvin 26.1 7 2026-09-18 +ISOEUGENOL InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ C10H12O2 0 Marvin 26.1 7 2026-09-18 +ISOEUGENOL InChIKey BJIOGJUNALELMI-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +ISOFLAVONE SMILE O=C1C(=COc2ccccc12)c1ccccc1 C15H10O2 0 Marvin 26.1 7 2026-09-18 +ISOFLAVONE InChI InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H C15H10O2 0 Marvin 26.1 7 2026-09-18 +ISOFLAVONE InChIKey GOMNOOKGLZYEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ISOGLUTAMINE SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +ISOGLUTAMINE InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +ISOGLUTAMINE InChIKey AEFLONBTGZFSGQ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 +ISOMETHYLEUGENOL SMILE COc1ccc(\C=C\C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-18 +ISOMETHYLEUGENOL InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C11H14O2 0 Marvin 26.1 7 2026-09-18 +ISOMETHYLEUGENOL InChIKey NNWHUJCUHAELCL-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 +ISONIAZIDE SMILE NNC(=O)c1ccncc1 C6H7N3O 0 Marvin 26.1 7 2026-09-18 +ISONIAZIDE InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C6H7N3O 0 Marvin 26.1 7 2026-09-18 +ISONIAZIDE InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ISONOCARDICIN-A SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +ISONOCARDICIN-A InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 +ISONOCARDICIN-A InChIKey CTNZOGJNVIFEBA-ASIAWSIFSA-L Marvin 26.1 7 2026-09-18 +ISOORIENTIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 +ISOORIENTIN InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 +ISOORIENTIN InChIKey ODBRNZZJSYPIDI-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 +ISOPENICILLIN-N SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +ISOPENICILLIN-N InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 +ISOPENICILLIN-N InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-18 +ISOPHENOXAZINE SMILE NC1=CC2=Nc3ccccc3OC2=CC1=O C12H8N2O2 0 Marvin 26.1 7 2026-09-18 +ISOPHENOXAZINE InChI InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 C12H8N2O2 0 Marvin 26.1 7 2026-09-18 +ISOPHENOXAZINE InChIKey RDJXPXHQENRCNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ISOPROPYLAMINE SMILE CC(C)[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-18 +ISOPROPYLAMINE InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 +ISOPROPYLAMINE InChIKey JJWLVOIRVHMVIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +ISOQUINOLIN-12H-ONE SMILE Oc1nccc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 +ISOQUINOLIN-12H-ONE InChI InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +ISOQUINOLIN-12H-ONE InChIKey VDBNYAPERZTOOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ISOQUINOLINE SMILE c1ccc2cnccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-18 +ISOQUINOLINE InChI InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-18 +ISOQUINOLINE InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ISOSCOPARIN SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2O1 C22H20O11 -2 Marvin 26.1 7 2026-09-18 +ISOSCOPARIN InChI InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-2/t15-,18-,20+,21-,22+/m1/s1 C22H20O11 -2 Marvin 26.1 7 2026-09-18 +ISOSCOPARIN InChIKey KOMUHHCFAXYRPO-DGHBBABESA-L Marvin 26.1 7 2026-09-18 +ISOTHIOCYANATES SMILE [*][NH+]=C=S CHNS 1 Marvin 26.1 7 2026-09-18 +ISOVALERATE SMILE CC(C)CC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +ISOVALERATE InChI InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +ISOVALERATE InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +ISOVALERYL-COA SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +ISOVALERYL-COA InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 +ISOVALERYL-COA InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 +ISOVITEXIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +ISOVITEXIN InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +ISOVITEXIN InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 +ISOVITEXIN-2-O-B-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 +ISOVITEXIN-2-O-B-D-GLUCOSIDE InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +ISOVITEXIN-2-O-B-D-GLUCOSIDE InChIKey RQTTXGQDIROLTQ-FASGCTRLSA-L Marvin 26.1 7 2026-09-18 +ISOWILLARDIINE SMILE [NH3+][C@@H](CN1C([O-])=NC=CC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +ISOWILLARDIINE InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 +ISOWILLARDIINE InChIKey AZSWUZQIIMMKOZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +ITACONATE SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +ITACONATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-18 +ITACONATE InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +ITACONIC-ANHYDRIDE SMILE C=C1CC(=O)OC1=O C5H4O3 0 Marvin 26.1 7 2026-09-18 +ITACONIC-ANHYDRIDE InChI InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 C5H4O3 0 Marvin 26.1 7 2026-09-18 +ITACONIC-ANHYDRIDE InChIKey OFNISBHGPNMTMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ITP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 +ITP InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 +ITP InChIKey HAEJPQIATWHALX-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 +Ibuprofen SMILE CC(C)Cc1ccc(cc1)C(C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-18 +Ibuprofen InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 C13H17O2 -1 Marvin 26.1 7 2026-09-18 +Ibuprofen InChIKey HEFNNWSXXWATRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Icos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PS 0 Marvin 26.1 7 2026-09-18 +Icosanoyl-MAS SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 +Icosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 +Idopyranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Idopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Idopyranose InChIKey WQZGKKKJIJFFOK-YIDFTEPTSA-N Marvin 26.1 7 2026-09-18 +Iduronate SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Iduronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Iduronate InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 +Imidazolidines SMILE C1C[NH2+]CN1 C3H9N2 1 Marvin 26.1 7 2026-09-18 +Imidazolidines InChI InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1 C3H9N2 1 Marvin 26.1 7 2026-09-18 +Imidazolidines InChIKey WRYCSMQKUKOKBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +Imides SMILE [*]N(C([*])=O)C([*])=O C2NO2 0 Marvin 26.1 7 2026-09-18 +Imines SMILE [*][NH+]=C([*])[*] CHN 1 Marvin 26.1 7 2026-09-18 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Inactive-R-Phenyllactoyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-R-Phenyllactoyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-R-Phenyllactoyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Inactive-lactyl-Coa-dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-lactyl-Coa-dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 +Inactive-lactyl-Coa-dehydratases InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Initiation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +Inositol-Phosphates SMILE OC1C(O)C(O)C(OP([O-])([O-])=O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Inositol-Phosphates InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Inositol-Phosphates InChIKey INAPMGSXUVUWAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +Inositol-PhosphoManIno-PhosphoCera SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C22H37NO24P2 -2 Marvin 26.1 7 2026-09-18 +Inositol-Phosphoceramides SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C10H17NO11P -1 Marvin 26.1 7 2026-09-18 +Inositolphosphoryl-Ceramides SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO11P -1 Marvin 26.1 7 2026-09-18 +Inositols SMILE OC1C(O)C(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Inositols InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H C6H12O6 0 Marvin 26.1 7 2026-09-18 +Inositols InChIKey CDAISMWEOUEBRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Insulin-B-chains SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Insulysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Intermediate-1-AntC SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N5O13PS 0 Marvin 26.1 7 2026-09-18 +Intermediate-2-AntC SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H42N5O15PS 0 Marvin 26.1 7 2026-09-18 +Intermediate-3-AntD SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)C(=O)[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H43N5O16PS 0 Marvin 26.1 7 2026-09-18 +Intermediate-4-AntD SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)[C@H](O)[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H45N5O16PS 0 Marvin 26.1 7 2026-09-18 +Intermediate-SibD SMILE CC\C=C1\C[C@H](N(C1)C(=O)c1cc(O)c(C)c(O)c1N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N5O12PS 0 Marvin 26.1 7 2026-09-18 +Intracellular-Sulfur SMILE S S 0 Marvin 26.1 7 2026-09-18 +Intracellular-Sulfur InChI InChI=1S/H2S/h1H2 S 0 Marvin 26.1 7 2026-09-18 +Intracellular-Sulfur InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Inulin SMILE OC[C@H]1O[C@@](CO[*])(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C48H81O41 0 Marvin 26.1 7 2026-09-18 +Iodides SMILE I[*] I 0 Marvin 26.1 7 2026-09-18 +Iron-Sulfur-Cluster-Scaffold-Proteins SMILE SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O C12H24N4O4S4 4 Marvin 26.1 7 2026-09-18 +Iso-Alpha-Bitter-Acids SMILE CC(C)=CCC1C(=O)C(C([*])=O)=C([O-])[C@@]1(O)C(=O)CC=C(C)C C17H20O5 -1 Marvin 26.1 7 2026-09-18 +Iso-dihydrocarvones SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 +Iso-dihydrocarvones InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +Iso-dihydrocarvones InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Iso-fatty-acids SMILE CC(C)[*]C(O)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 +Isocitrate SMILE OC(C(CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 +Isocitrate InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 +Isocitrate InChIKey ODBLHEXUDAPZAU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +Isocyanides SMILE [*][N+]#[C-] CN 0 Marvin 26.1 7 2026-09-18 +Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)C1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 +Isoflavans SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1([*])c1c([*])c([*])c([*])c([*])c1[*] C15H2O 0 Marvin 26.1 7 2026-09-18 +Isoflavone-7-O-B-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c3C(=O)C(=C([*])Oc3c2[*])c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O8 0 Marvin 26.1 7 2026-09-18 +Isoflavones SMILE [*]C1=C(C(=O)c2c([*])c([*])c([*])c([*])c2O1)c1c([*])c([*])c([*])c([*])c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 +Isoflavonoids SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1c1cc([*])c([*])c([*])c1 C15H5O 0 Marvin 26.1 7 2026-09-18 +Isoglobo-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Isoleucinyl-PCP-AprK SMILE CC[C@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 +Isomaltose SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +Isomaltose InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +Isomaltose InChIKey DLRVVLDZNNYCBX-RTPHMHGBSA-N Marvin 26.1 7 2026-09-18 +Isoprenoid-GDGTs SMILE OC[C@@H]1CO[*]O[C@H](CO)CO[*]O1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Isoprenoid-Phosphates SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +Isoprenoid-diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 +Isoprenyl-Diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 +Jadomycin-A SMILE CC[C@H](C)[C@@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-18 +Jadomycin-A InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23?/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-18 +Jadomycin-A InChIKey AVMSKCRHMKXYOO-ZSISJILLSA-N Marvin 26.1 7 2026-09-18 +Jadomycin-B SMILE CC[C@H](C)[C@@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-18 +Jadomycin-B InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29?/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-18 +Jadomycin-B InChIKey BSBSCJRAEMDCHC-LVOPHWFOSA-N Marvin 26.1 7 2026-09-18 +Jasmonates SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/C[*] C11H14O3 -1 Marvin 26.1 7 2026-09-18 +Jasmonic-Acids SMILE CC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 +Jasmonic-Acids InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3- C12H17O3 -1 Marvin 26.1 7 2026-09-18 +Jasmonic-Acids InChIKey ZNJFBWYDHIGLCU-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 +Jasmonoyl-ACCs SMILE CC\C=C/CC1C(CC([O-])=NC2(CC2)C([O-])=O)CCC1=O C16H21NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-ACCs InChI InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-2/b4-3- C16H21NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-ACCs InChIKey TVRBFBSVUYCAKT-ARJAWSKDSA-L Marvin 26.1 7 2026-09-18 +Jasmonoyl-Alanines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](C)C([O-])=O)CCC1=O C15H21NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Alanines InChI InChI=1S/C15H23NO4/c1-3-4-5-6-12-11(7-8-13(12)17)9-14(18)16-10(2)15(19)20/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,18)(H,19,20)/p-2/b5-4-/t10-,11?,12?/m0/s1 C15H21NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Alanines InChIKey GQOBLZKNJFFBSM-TUUNCMNISA-L Marvin 26.1 7 2026-09-18 +Jasmonoyl-Amino-Acid-Conjugates SMILE CC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO4 -1 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Glutamines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O)CCC1=O C17H23N2O5 -3 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Glutamines InChI InChI=1S/C17H26N2O5/c1-2-3-4-5-12-11(6-8-14(12)20)10-16(22)19-13(17(23)24)7-9-15(18)21/h3-4,11-13H,2,5-10H2,1H3,(H2,18,21)(H,19,22)(H,23,24)/p-3/b4-3-/t11?,12?,13-/m0/s1 C17H23N2O5 -3 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Glutamines InChIKey NQOXCBDTLUTPNO-OTFPUDJKSA-K Marvin 26.1 7 2026-09-18 +Jasmonoyl-Isoleucines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Isoleucines InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13?,14?,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Isoleucines InChIKey IBZYPBGPOGJMBF-PHZNYZCBSA-L Marvin 26.1 7 2026-09-18 +Jasmonoyl-Leucines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](CC(C)C)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Leucines InChI InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b6-5-/t13?,14?,15-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Leucines InChIKey BDUIIOHQSYPXRT-GJKCTVFGSA-L Marvin 26.1 7 2026-09-18 +Jasmonoyl-Phenylalanines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Phenylalanines InChI InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16?,17?,18-/m0/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Phenylalanines InChIKey BYYWRCJZFSTRMQ-YYYBFOMSSA-L Marvin 26.1 7 2026-09-18 +Jasmonoyl-Valines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](C(C)C)C([O-])=O)CCC1=O C17H25NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Valines InChI InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-2/b6-5-/t12?,13?,16-/m0/s1 C17H25NO4 -2 Marvin 26.1 7 2026-09-18 +Jasmonoyl-Valines InChIKey LZPFFKBGBPBJAW-KHXRIMTESA-L Marvin 26.1 7 2026-09-18 +K+ SMILE [K+] K 1 Marvin 26.1 7 2026-09-18 +K+ InChI InChI=1S/K/q+1 K 1 Marvin 26.1 7 2026-09-18 +K+ InChIKey NPYPAHLBTDXSSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +K-BUTYRYL-COA SMILE CCC(=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +K-BUTYRYL-COA InChI InChI=1S/C25H40N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +K-BUTYRYL-COA InChIKey ULJYRTGJFFJSEO-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +K-HEXANOYL-COA SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +K-HEXANOYL-COA InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 +K-HEXANOYL-COA InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 +KCL SMILE [Cl-].[K+] ClK 0 Marvin 26.1 7 2026-09-18 +KCL InChI InChI=1S/ClH.K/h1H;/q;+1/p-1 ClK 0 Marvin 26.1 7 2026-09-18 +KCL InChIKey WCUXLLCKKVVCTQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +KDO SMILE OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-18 +KDO InChI InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-18 +KDO InChIKey NNLZBVFSCVTSLA-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 +KDO-8P SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-18 +KDO-8P InChI InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-18 +KDO-8P InChIKey IZZNRKJLBIYBJN-HXUQBWEZSA-K Marvin 26.1 7 2026-09-18 +KDO-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 +KDO-LIPID-IVA InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 +KDO-LIPID-IVA InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-18 +KDO2-LAUROYL-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LAUROYL-LIPID-IVA InChI InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LAUROYL-LIPID-IVA InChIKey JVUUYJGQIVCMIU-ZODGSCPMSA-F Marvin 26.1 7 2026-09-18 +KDO2-LIPID-A SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LIPID-A InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LIPID-A InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-18 +KDO2-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LIPID-IVA InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LIPID-IVA InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-18 +KDO2-LIPID-IVA-COLD SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LIPID-IVA-COLD InChI InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-LIPID-IVA-COLD InChIKey YMYMIWUIGJUAIZ-LSPGFKFTSA-F Marvin 26.1 7 2026-09-18 +KDO2-PALMITOLEOYL-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-PALMITOLEOYL-LIPID-IVA InChI InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 +KDO2-PALMITOLEOYL-LIPID-IVA InChIKey GUGOELZTMNFFOJ-MHGVWHNGSA-F Marvin 26.1 7 2026-09-18 +KERATAN SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H46N2O21 0 Marvin 26.1 7 2026-09-18 +KERATAN-6-SULFATE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O[*])[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[*] C28H42N2O33S4 -4 Marvin 26.1 7 2026-09-18 +KETOPYRUVATE SMILE [O-]C(=O)C(=O)C=O C3HO4 -1 Marvin 26.1 7 2026-09-18 +KETOPYRUVATE InChI InChI=1S/C3H2O4/c4-1-2(5)3(6)7/h1H,(H,6,7)/p-1 C3HO4 -1 Marvin 26.1 7 2026-09-18 +KETOPYRUVATE InChIKey JSCNFEFJALUGBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +KIEVITONE-CPD SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-18 +KIEVITONE-CPD InChI InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 C20H20O6 0 Marvin 26.1 7 2026-09-18 +KIEVITONE-CPD InChIKey MERHMOCEIBOOMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +KOJIC-ACID SMILE OCC1=CC(=O)C(O)=CO1 C6H6O4 0 Marvin 26.1 7 2026-09-18 +KOJIC-ACID InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 C6H6O4 0 Marvin 26.1 7 2026-09-18 +KOJIC-ACID InChIKey BEJNERDRQOWKJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +KYNURENATE SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +KYNURENATE InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 +KYNURENATE InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Kanamycin-3-phosphates SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]2[*])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H35N3O13P 1 Marvin 26.1 7 2026-09-18 +Kanamycins SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H](O)[C@H](O)[C@H]2[*])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H36N3O10 3 Marvin 26.1 7 2026-09-18 +Kdo-2-4-Kdo-2-6-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]3O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2OP([O-])([O-])=O)(O[C@H]([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O C44H64N2O37P2 -6 Marvin 26.1 7 2026-09-18 +Kdo-2-4-Kdo-2-6-acyl-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]3O)[C@H](NC(=O)C[C@@H](C[*])OC([*])=O)[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2OP([O-])([O-])=O)(O[C@H]([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O C45H63N2O38P2 -6 Marvin 26.1 7 2026-09-18 +Kdo-2-4-Kdo-2-6-acyl2-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]3O)[C@H](NC(=O)C[C@@H](C[*])OC([*])=O)[C@@H](OC(=O)C[C@@H](C[*])OC([*])=O)[C@@H]2OP([O-])([O-])=O)(O[C@H]([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O C46H62N2O39P2 -6 Marvin 26.1 7 2026-09-18 +Kdo-2-6-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1OP([O-])([O-])=O)C([O-])=O C36H53N2O30P2 -5 Marvin 26.1 7 2026-09-18 +Keratan-Gal-6S SMILE O[C@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](O[*])[C@H](O)[C@H]1O[*] C6H9O9S -1 Marvin 26.1 7 2026-09-18 +Keratan-galactose SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[*])[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +Keratan-sulfate-NAcGlc SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[*] C8H13NO6 0 Marvin 26.1 7 2026-09-18 +Keratan-sulfate-NAcGlcN6S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C8H12NO9S -1 Marvin 26.1 7 2026-09-18 +Ket0-D-Psicose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +Ket0-D-Psicose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Ket0-D-Psicose InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-18 +Ketoximes SMILE O[NH+]=C([*])[*] CH2NO 1 Marvin 26.1 7 2026-09-18 +L-1-GLYCERO-PHOSPHORYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO C8H20NO6P 0 Marvin 26.1 7 2026-09-18 +L-1-GLYCERO-PHOSPHORYLCHOLINE InChI InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 C8H20NO6P 0 Marvin 26.1 7 2026-09-18 +L-1-GLYCERO-PHOSPHORYLCHOLINE InChIKey SUHOQUVVVLNYQR-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +L-1-GLYCEROPHOSPHORYLETHANOL-AMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-18 +L-1-GLYCEROPHOSPHORYLETHANOL-AMINE InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-18 +L-1-GLYCEROPHOSPHORYLETHANOL-AMINE InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +L-1-LECITHIN SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-18 +L-1-LECITHIN InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-18 +L-1-LECITHIN InChIKey NRJAVPSFFCBXDT-HUESYALOSA-N Marvin 26.1 7 2026-09-18 +L-1-LYSOPHOSPHATIDATE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 +L-1-LYSOPHOSPHATIDATE InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 +L-1-LYSOPHOSPHATIDATE InChIKey WRGQSWVCFNIUNZ-GDCKJWNLSA-L Marvin 26.1 7 2026-09-18 +L-1-PHOSPHATIDYL-ETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H12NO8P 0 Marvin 26.1 7 2026-09-18 +L-1-PHOSPHATIDYL-GLYCEROL SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +L-1-PHOSPHATIDYL-GLYCEROL-P SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2 -3 Marvin 26.1 7 2026-09-18 +L-1-PHOSPHATIDYL-SERINE SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10P -1 Marvin 26.1 7 2026-09-18 +L-1-PHOSPHATIDYL-THREONINE SMILE C[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H]([NH3+])C([O-])=O C9H13NO10P -1 Marvin 26.1 7 2026-09-18 +L-1-phosphatidyl-inositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 +L-2-AMINO-ACID SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +L-2-AMINO-HEXANO-6-LACTAM SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 +L-2-AMINO-HEXANO-6-LACTAM InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 +L-2-AMINO-HEXANO-6-LACTAM InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +L-2-AMINOHEXANOATE SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 +L-2-AMINOHEXANOATE InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 +L-2-AMINOHEXANOATE InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +L-2-AMINOPENTANOIC-ACID SMILE CCC[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +L-2-AMINOPENTANOIC-ACID InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +L-2-AMINOPENTANOIC-ACID InChIKey SNDPXSYFESPGGJ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +L-2-HYDROXYPHYTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 +L-2-HYDROXYPHYTANATE InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 +L-2-HYDROXYPHYTANATE InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-18 +L-2-hydroxyacids SMILE O[C@@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +L-23-DIAMINOPROPANOATE SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +L-23-DIAMINOPROPANOATE InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-18 +L-23-DIAMINOPROPANOATE InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +L-3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +L-3-Oxoalanyl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 +L-3-Oxoalanyl-Serine-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 +L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 +L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 +L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 +L-5-3-indolylmethylene-hydantoin SMILE [O-]C1=[NH+][C@@H](Cc2c[nH]c3ccccc23)C([O-])=N1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 +L-5-3-indolylmethylene-hydantoin InChI InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/p-1/t10-/m0/s1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 +L-5-3-indolylmethylene-hydantoin InChIKey RUUREKIGAKIKIL-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 +L-5-METHYLHYDANTOIN SMILE C[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +L-5-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/p-1/t2-/m0/s1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +L-5-METHYLHYDANTOIN InChIKey VMAQYKGITHDWKL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +L-5-Monosubstituted-Hydantoins SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 +L-ALA-D-GLU-MESOA2PM SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 +L-ALA-D-GLU-MESOA2PM InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8+,9-,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 +L-ALA-D-GLU-MESOA2PM InChIKey FMNCPUGORYYCEM-QCLAVDOMSA-K Marvin 26.1 7 2026-09-18 +L-ALA-GAMMA-D-GLU SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +L-ALA-GAMMA-D-GLU InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 +L-ALA-GAMMA-D-GLU InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +L-ALA-GAMMA-D-GLU-DAP SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 +L-ALA-GAMMA-D-GLU-DAP InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8+,9-,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 +L-ALA-GAMMA-D-GLU-DAP InChIKey FMNCPUGORYYCEM-QCLAVDOMSA-K Marvin 26.1 7 2026-09-18 +L-ALLO-THREONINE SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +L-ALLO-THREONINE InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +L-ALLO-THREONINE InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 +L-ALPHA-ALANINE SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +L-ALPHA-ALANINE InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 +L-ALPHA-ALANINE InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +L-ALPHA-AMINO-EPSILON-KETO-PIMELATE SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-18 +L-ALPHA-AMINO-EPSILON-KETO-PIMELATE InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-18 +L-ALPHA-AMINO-EPSILON-KETO-PIMELATE InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +L-ARA4N-MODIFIED-KDO2-LIPID-A SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 +L-ARA4N-MODIFIED-KDO2-LIPID-A InChI InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-6/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114+,115-/m1/s1 C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 +L-ARA4N-MODIFIED-KDO2-LIPID-A InChIKey LXMYMRJTVHRJDS-ONGUXPFGSA-H Marvin 26.1 7 2026-09-18 +L-ARABINO-1-5-LACTONE SMILE O[C@H]1COC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +L-ARABINO-1-5-LACTONE InChI InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +L-ARABINO-1-5-LACTONE InChIKey XXBSUZSONOQQGK-YVZJFKFKSA-N Marvin 26.1 7 2026-09-18 +L-ARABINOSE SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-ARABINOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-ARABINOSE InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-18 +L-ARABITOL SMILE OC[C@H](O)C(O)[C@@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +L-ARABITOL InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 +L-ARABITOL InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +L-ARGININE-P SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 +L-ARGININE-P InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 +L-ARGININE-P InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +L-ARGININO-SUCCINATE SMILE [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 +L-ARGININO-SUCCINATE InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 +L-ARGININO-SUCCINATE InChIKey KDZOASGQNOPSCU-ZBHICJROSA-M Marvin 26.1 7 2026-09-18 +L-ASCORBATE-6-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)C1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-18 +L-ASCORBATE-6-PHOSPHATE InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5?/m0/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-18 +L-ASCORBATE-6-PHOSPHATE InChIKey KIENGQUGHPTFGC-SZSCBOSDSA-K Marvin 26.1 7 2026-09-18 +L-ASPARTATE SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +L-ASPARTATE InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 +L-ASPARTATE InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +L-ASPARTATE-SEMIALDEHYDE SMILE [NH3+][C@@H](CC=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 +L-ASPARTATE-SEMIALDEHYDE InChI InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 +L-ASPARTATE-SEMIALDEHYDE InChIKey HOSWPDPVFBCLSY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +L-AZASERINE SMILE [NH3+][C@@H](COC(=O)C=[N+]=N)C([O-])=O C5H8N3O4 1 Marvin 26.1 7 2026-09-18 +L-AZASERINE InChI InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2/p+1/t3-/m0/s1 C5H8N3O4 1 Marvin 26.1 7 2026-09-18 +L-AZASERINE InChIKey LMTILILZEHPNAP-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 +L-Alanyl-AmbB SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-Alanyl-PhsB SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-Alanyl-SulM SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-Aldoses SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 +L-Aminoacyl-L-Amino-Acids SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +L-Arabinans SMILE O[C@@H]1[C@@H](O)[C@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1C[*] C20H32O16 0 Marvin 26.1 7 2026-09-18 +L-BETA-ASPARTYL-P SMILE [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +L-BETA-ASPARTYL-P InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 +L-BETA-ASPARTYL-P InChIKey IXZNKTPIYKDIGG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +L-CANALINE SMILE NOCC[C@H]([NH3+])C([O-])=O C4H10N2O3 0 Marvin 26.1 7 2026-09-18 +L-CANALINE InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C4H10N2O3 0 Marvin 26.1 7 2026-09-18 +L-CANALINE InChIKey FQPGMQABJNQLLF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +L-CARNITINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +L-CARNITINYL-COA InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17-,21-,22-,23+,27-/m1/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 +L-CARNITINYL-COA InChIKey BBRISSLDTUHWKG-PVMHLSDZSA-J Marvin 26.1 7 2026-09-18 +L-CITRULLINE SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-18 +L-CITRULLINE InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-18 +L-CITRULLINE InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +L-CYSTATHIONINE SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +L-CYSTATHIONINE InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 +L-CYSTATHIONINE InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +L-CYSTEATE SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-18 +L-CYSTEATE InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-18 +L-CYSTEATE InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 +L-CYSTEINE_SULFINATE SMILE NC(C[S-](=O)=[OH+])C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-18 +L-CYSTEINE_SULFINATE InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,7H,1,4H2,(H,5,6)/p-1 C3H6NO4S -1 Marvin 26.1 7 2026-09-18 +L-CYSTEINE_SULFINATE InChIKey XGBFAAAIHIWOPF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +L-CYSTINE SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +L-CYSTINE InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +L-CYSTINE InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +L-Colitose SMILE C[C@H](O)[C@@H](O)C[C@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 +L-Colitose InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 +L-Colitose InChIKey GNTQICZXQYZQNE-ZLUOBGJFSA-N Marvin 26.1 7 2026-09-18 +L-Cysteine-Desulfurase-S-sulfinato-Cys SMILE [O-]S(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO3S2 0 Marvin 26.1 7 2026-09-18 +L-Cysteine-Desulfurase-persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +L-Cysteine-Desulfurases SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +L-DEHYDRO-ASCORBATE SMILE OCC(O)C1OC(=O)C(=O)C1=O C6H6O6 0 Marvin 26.1 7 2026-09-18 +L-DEHYDRO-ASCORBATE InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 C6H6O6 0 Marvin 26.1 7 2026-09-18 +L-DEHYDRO-ASCORBATE InChIKey SBJKKFFYIZUCET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +L-DELTA1-PYRROLINE_5-CARBOXYLATE SMILE [O-]C(=O)[C@@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +L-DELTA1-PYRROLINE_5-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 +L-DELTA1-PYRROLINE_5-CARBOXYLATE InChIKey DWAKNKKXGALPNW-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +L-DI-GMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 +L-DI-GMP InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 +L-DI-GMP InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 2026-09-18 +L-DIHYDROXY-PHENYLALANINE SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-18 +L-DIHYDROXY-PHENYLALANINE InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-18 +L-DIHYDROXY-PHENYLALANINE InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 +L-DOPACHROME SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +L-DOPACHROME InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 +L-DOPACHROME InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +L-Digitoxopyranose SMILE C[C@@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 +L-Digitoxopyranose InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 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OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Fructopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Fructopyranose InChIKey LKDRXBCSQODPBY-NSHGFSBMSA-N Marvin 26.1 7 2026-09-18 +L-Fructose SMILE OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Fructose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Fructose InChIKey BJHIKXHVCXFQLS-FUTKDDECSA-N Marvin 26.1 7 2026-09-18 +L-Fucopyranoses SMILE C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-Fucopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-Fucopyranoses InChIKey SHZGCJCMOBCMKK-DHVFOXMCSA-N Marvin 26.1 7 2026-09-18 +L-GALACTOSE SMILE OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 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[NH3+][C@@H](CCC=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 +L-GLUTAMATE_GAMMA-SEMIALDEHYDE InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 +L-GLUTAMATE_GAMMA-SEMIALDEHYDE InChIKey KABXUUFDPUOJMW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +L-GLYCERALDEHYDE SMILE OC[C@H](O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +L-GLYCERALDEHYDE InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 C3H6O3 0 Marvin 26.1 7 2026-09-18 +L-GLYCERALDEHYDE InChIKey MNQZXJOMYWMBOU-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +L-GLYCERALDEHYDE-3-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 +L-GLYCERALDEHYDE-3-PHOSPHATE InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-18 +L-GLYCERALDEHYDE-3-PHOSPHATE InChIKey LXJXRIRHZLFYRP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +L-GULONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Galactose InChIKey GZCGUPFRVQAUEE-DPYQTVNSSA-N Marvin 26.1 7 2026-09-18 +L-Glutaminyl-Peptides SMILE NC(=O)CC[C@H]([NH3+])C([*])=O C5H10N2O2 1 Marvin 26.1 7 2026-09-18 +L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins SMILE [NH3+][C@@H](CCC(=O)S[*])C([O-])=O C5H8NO3S 0 Marvin 26.1 7 2026-09-18 +L-Glutamyl-Peptides SMILE [NH3+][C@@H](CCC([O-])=O)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 +L-Guluronate SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +L-Guluronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +L-Guluronate InChIKey IAJILQKETJEXLJ-SQOUGZDYSA-M Marvin 26.1 7 2026-09-18 +L-HISTIDINOL-P SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 +L-HISTIDINOL-P InChI InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 +L-HISTIDINOL-P InChIKey CWNDERHTHMWBSI-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +L-HOMOCYSTEATE SMILE [NH3+]C(CCS([O-])(=O)=O)C([O-])=O C4H8NO5S -1 Marvin 26.1 7 2026-09-18 +L-HOMOCYSTEATE InChI InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1 C4H8NO5S -1 Marvin 26.1 7 2026-09-18 +L-HOMOCYSTEATE InChIKey VBOQYPQEPHKASR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +L-HYOSCYAMINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +L-HYOSCYAMINE InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 +L-HYOSCYAMINE InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-18 +L-IDONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 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7 2026-09-18 +L-Lyxofuranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Lyxofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Lyxofuranose InChIKey HMFHBZSHGGEWLO-AEQNFAKKSA-N Marvin 26.1 7 2026-09-18 +L-Lyxose SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Lyxose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Lyxose InChIKey PYMYPHUHKUWMLA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 +L-Mannopyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Mannopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Mannopyranose InChIKey WQZGKKKJIJFFOK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 +L-Methionine-sulfoxides SMILE CS(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Psicose InChIKey BJHIKXHVCXFQLS-ZXEDONINSA-N Marvin 26.1 7 2026-09-18 +L-RHAMNOFURANOSE SMILE C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-RHAMNOFURANOSE InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-RHAMNOFURANOSE InChIKey AFNUZVCFKQUDBJ-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 +L-RHAMNONATE SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 +L-RHAMNONATE InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 +L-RHAMNONATE InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-18 +L-RHAMNONO-14-LACTONE SMILE C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 +L-RHAMNONO-14-LACTONE InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 +L-RHAMNONO-14-LACTONE InChIKey VASLEPDZAKCNJX-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 +L-RIBULOSE SMILE OC[C@H](O)[C@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-RIBULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-RIBULOSE InChIKey ZAQJHHRNXZUBTE-UCORVYFPSA-N Marvin 26.1 7 2026-09-18 +L-RIBULOSE-5-P SMILE OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +L-RIBULOSE-5-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +L-RIBULOSE-5-P InChIKey FNZLKVNUWIIPSJ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 +L-Rhamnose-rhamnogalacturonan SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +L-Ribofuranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribofuranose InChIKey HMFHBZSHGGEWLO-OWMBCFKOSA-N Marvin 26.1 7 2026-09-18 +L-Ribopyranose SMILE O[C@H]1COC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribopyranose InChIKey SRBFZHDQGSBBOR-OWMBCFKOSA-N Marvin 26.1 7 2026-09-18 +L-Ribose SMILE OC[C@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribose InChIKey PYMYPHUHKUWMLA-MROZADKFSA-N Marvin 26.1 7 2026-09-18 +L-Ribulofuranose SMILE OCC1(O)OC[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Ribulofuranose InChIKey LQXVFWRQNMEDEE-QRHDOFTISA-N Marvin 26.1 7 2026-09-18 +L-SELENOCYSTEINE SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +L-SELENOCYSTEINE InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 +L-SELENOCYSTEINE InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +L-SEP-tRNACys SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H39N12O26P4 -4 Marvin 26.1 7 2026-09-18 +L-SORBOSONE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-18 +L-SORBOSONE InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 +L-SORBOSONE InChIKey DCNMIDLYWOTSGK-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 +L-Seryl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 +L-TAGATOSE-6-PHOSPHATE SMILE OC[C@]1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +L-TAGATOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +L-TAGATOSE-6-PHOSPHATE InChIKey BGWGXPAPYGQALX-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 +L-THREO-3-METHYL-ASPARTATE SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +L-THREO-3-METHYL-ASPARTATE InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +L-THREO-3-METHYL-ASPARTATE InChIKey LXRUAYBIUSUULX-HRFVKAFMSA-M Marvin 26.1 7 2026-09-18 +L-THREONATE SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 +L-THREONATE InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 +L-THREONATE InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-18 +L-THREONINE-O-3-PHOSPHATE SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +L-THREONINE-O-3-PHOSPHATE InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +L-THREONINE-O-3-PHOSPHATE InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 +L-THYROXINE SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +L-THYROXINE InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +L-THYROXINE InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +L-TYROSINE-METHYL-ESTER SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 +L-TYROSINE-METHYL-ESTER InChI InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 +L-TYROSINE-METHYL-ESTER InChIKey MWZPENIJLUWBSY-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 +L-TYROSINE-METHYL-ESTER-4-SULFATE SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 +L-TYROSINE-METHYL-ESTER-4-SULFATE InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 +L-TYROSINE-METHYL-ESTER-4-SULFATE InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +L-Tagatose SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Tagatose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-Tagatose InChIKey BJHIKXHVCXFQLS-LFRDXLMFSA-N Marvin 26.1 7 2026-09-18 +L-Threonyl-Threonyl-Carrier-Proteins SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 +L-Val-Valyl-Carrier-Proteins SMILE CC(C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-XYLONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 +L-XYLONATE InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 +L-XYLONATE InChIKey QXKAIJAYHKCRRA-NUNKFHFFSA-M Marvin 26.1 7 2026-09-18 +L-XYLONO-14-LACTONE SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 +L-XYLONO-14-LACTONE InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 +L-XYLONO-14-LACTONE InChIKey CUOKHACJLGPRHD-NUNKFHFFSA-N Marvin 26.1 7 2026-09-18 +L-XYLOSE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-XYLOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-XYLOSE InChIKey PYMYPHUHKUWMLA-WISUUJSJSA-N Marvin 26.1 7 2026-09-18 +L-XYLULOSE SMILE OC[C@H](O)[C@@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-XYLULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-XYLULOSE InChIKey ZAQJHHRNXZUBTE-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 +L-XYLULOSE-5-P SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +L-XYLULOSE-5-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +L-XYLULOSE-5-P InChIKey FNZLKVNUWIIPSJ-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 +L-Xylulofuranose SMILE OCC1(O)OC[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Xylulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-Xylulofuranose InChIKey LQXVFWRQNMEDEE-PYHARJCCSA-N Marvin 26.1 7 2026-09-18 +L-alanyl-AMB-L-alanyl-AmbE SMILE CO\C=C\[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N6O12PS 1 Marvin 26.1 7 2026-09-18 +L-alanyl-AmbE SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-alanyl-L-glutamyl-AmbE SMILE C[C@H](NC(=O)[C@@H]([NH3+])CCC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N5O12PS 0 Marvin 26.1 7 2026-09-18 +L-alanyl-L-glutamyl-L-alanyl-AmbE SMILE C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N6O13PS 0 Marvin 26.1 7 2026-09-18 +L-alanyl-SfmA SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-alanyl-alanyl-carrier-protein SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 +L-allofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-allofuranose InChIKey AVVWPBAENSWJCB-QRXFDPRISA-N Marvin 26.1 7 2026-09-18 +L-allopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-allopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-allopyranose InChIKey WQZGKKKJIJFFOK-HOWGCPQDSA-N Marvin 26.1 7 2026-09-18 +L-allose SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-allose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-allose InChIKey GZCGUPFRVQAUEE-MOJAZDJTSA-N Marvin 26.1 7 2026-09-18 +L-altrofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-altrofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-altrofuranose InChIKey AVVWPBAENSWJCB-DHVFOXMCSA-N Marvin 26.1 7 2026-09-18 +L-altropyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-altropyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-altropyranose InChIKey WQZGKKKJIJFFOK-VSOAQEOCSA-N Marvin 26.1 7 2026-09-18 +L-altrose SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-altrose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-altrose InChIKey GZCGUPFRVQAUEE-AZGQCCRYSA-N Marvin 26.1 7 2026-09-18 +L-arabinofuranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-arabinofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-arabinofuranose InChIKey HMFHBZSHGGEWLO-HWQSCIPKSA-N Marvin 26.1 7 2026-09-18 +L-arabinopyranose SMILE O[C@H]1COC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-arabinopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +L-arabinopyranose InChIKey SRBFZHDQGSBBOR-HWQSCIPKSA-N Marvin 26.1 7 2026-09-18 +L-arginyl-3-sulfino-L-alaninyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS([O-])=O)C([*])=O C9H19N5O4S 1 Marvin 26.1 7 2026-09-18 +L-arginyl-3-sulfo-L-alaninyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS([O-])(=O)=O)C([*])=O C9H19N5O5S 1 Marvin 26.1 7 2026-09-18 +L-arginyl-L-Glutamyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H21N5O4 1 Marvin 26.1 7 2026-09-18 +L-arginyl-L-aspartyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H19N5O4 1 Marvin 26.1 7 2026-09-18 +L-arginyl-arginyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] C20H40N7O9PS 2 Marvin 26.1 7 2026-09-18 +L-aspartyl-tRNAAsn SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 +L-cysteinyl-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +L-cysteinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +L-cysteinyl-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 +L-fucofuranose SMILE C[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-fucofuranose InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4-,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-fucofuranose InChIKey AFNUZVCFKQUDBJ-VSOAQEOCSA-N Marvin 26.1 7 2026-09-18 +L-fucose-protein-serine SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H16NO6 1 Marvin 26.1 7 2026-09-18 +L-fucoses SMILE C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-fucoses InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-fucoses InChIKey PNNNRSAQSRJVSB-KCDKBNATSA-N Marvin 26.1 7 2026-09-18 +L-galactofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-galactofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-galactofuranose InChIKey AVVWPBAENSWJCB-VSOAQEOCSA-N Marvin 26.1 7 2026-09-18 +L-glucofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-glucofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-glucofuranose InChIKey AVVWPBAENSWJCB-HOWGCPQDSA-N Marvin 26.1 7 2026-09-18 +L-glucopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-glucopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-glucopyranose InChIKey WQZGKKKJIJFFOK-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 +L-glucose SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-glucose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-glucose InChIKey GZCGUPFRVQAUEE-VANKVMQKSA-N Marvin 26.1 7 2026-09-18 +L-glutamyl-AmbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +L-glutamyl-glutamyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 +L-glutamyl-tRNAGln SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O24P3 -3 Marvin 26.1 7 2026-09-18 +L-gulofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-gulofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-gulofuranose InChIKey AVVWPBAENSWJCB-ZNVMLXAYSA-N Marvin 26.1 7 2026-09-18 +L-gulopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-gulopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-gulopyranose InChIKey WQZGKKKJIJFFOK-QRXFDPRISA-N Marvin 26.1 7 2026-09-18 +L-idofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-idofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-idofuranose InChIKey AVVWPBAENSWJCB-CGDLOXFJSA-N Marvin 26.1 7 2026-09-18 +L-idopyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-idopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-idopyranose InChIKey WQZGKKKJIJFFOK-ZNVMLXAYSA-N Marvin 26.1 7 2026-09-18 +L-idopyranuronate SMILE OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +L-idopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +L-idopyranuronate InChIKey AEMOLEFTQBMNLQ-HNFCZKTMSA-M Marvin 26.1 7 2026-09-18 +L-idose SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-idose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-idose InChIKey GZCGUPFRVQAUEE-UNTFVMJOSA-N Marvin 26.1 7 2026-09-18 +L-leucyl-L-amino-acid-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +L-leucyl-L-arginyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C([*])=O C12H26N5O2 2 Marvin 26.1 7 2026-09-18 +L-leucyl-L-lysyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C12H26N3O2 2 Marvin 26.1 7 2026-09-18 +L-leucyl-protein SMILE CC(C)C[C@H]([NH3+])C([*])=O C6H13NO 1 Marvin 26.1 7 2026-09-18 +L-mannofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-mannofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-mannofuranose InChIKey AVVWPBAENSWJCB-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 +L-mannose SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-mannose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-mannose InChIKey GZCGUPFRVQAUEE-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +L-methionyl--Membrane-Protein SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-alanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C([*])=O C8H16N2O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-asparaginyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-asparginyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-aspartyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 +L-methionyl-L-cysteinyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CS)C([*])=O C8H16N2O2S2 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-glutaminyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C([*])=O C10H19N3O3S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-glutamyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C10H17N2O4S 0 Marvin 26.1 7 2026-09-18 +L-methionyl-L-isoleucyl-Protein SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C([*])=O C11H22N2O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-leucyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([*])=O C11H22N2O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-lysyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C11H24N3O2S 2 Marvin 26.1 7 2026-09-18 +L-methionyl-L-phenylalanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([*])=O C14H20N2O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-seryl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C([*])=O C8H16N2O3S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-threonyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([*])=O C9H18N2O3S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-tryptophanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C16H21N3O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-tyrosinyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C14H20N2O3S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-L-valyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C([*])=O C10H20N2O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-glycyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)NCC([*])=O C7H14N2O2S 1 Marvin 26.1 7 2026-09-18 +L-methionyl-tRNAfmet SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3S -2 Marvin 26.1 7 2026-09-18 +L-phenylalanyl-L-amino-acid-Protein SMILE [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]([*])C([*])=O C11H13N2O2 1 Marvin 26.1 7 2026-09-18 +L-phenylalanyl-L-arginyl-Protein SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([*])=O C15H24N5O2 2 Marvin 26.1 7 2026-09-18 +L-phenylalanyl-L-lysyl-Protein SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([*])=O C15H24N3O2 2 Marvin 26.1 7 2026-09-18 +L-psicofuranose SMILE OC[C@@H]1OC(O)(CO)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-psicofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-psicofuranose InChIKey RFSUNEUAIZKAJO-NNXAEHONSA-N Marvin 26.1 7 2026-09-18 +L-psicopyranose SMILE OCC1(O)OC[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-psicopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-psicopyranose InChIKey LKDRXBCSQODPBY-NNXAEHONSA-N Marvin 26.1 7 2026-09-18 +L-rhamnopyranose SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-rhamnopyranose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-rhamnopyranose InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 +L-rhamnose SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-rhamnose InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +L-rhamnose InChIKey PNNNRSAQSRJVSB-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 +L-seryl-SEC-tRNAs SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C31H40N12O23P3 -2 Marvin 26.1 7 2026-09-18 +L-sorbofuranose SMILE OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-sorbofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +L-sorbofuranose InChIKey RFSUNEUAIZKAJO-AMVSKUEXSA-N Marvin 26.1 7 2026-09-18 +L-sorbofuranse-1-phosphate SMILE OC[C@@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +L-sorbofuranse-1-phosphate InChI 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InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 +LACTOSE-6P InChIKey ITPHOIFCAFNCLL-XLOQQCSPSA-L Marvin 26.1 7 2026-09-18 +LACTOYL-COA SMILE C[C@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +LACTOYL-COA InChIKey VIWKEBOLLIEAIL-IBNUZSNCSA-I Marvin 26.1 7 2026-09-18 +LANOSTEROL SMILE 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InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 +LEUCOPELARGONIDIN-CMPD InChIKey FSVMLWOLZHGCQX-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 +LEUKOTRIENE-C4 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 +LEUKOTRIENE-C4 InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-4/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 +LEUKOTRIENE-C4 InChIKey GWNVDXQDILPJIG-NXOLIXFESA-J Marvin 26.1 7 2026-09-18 +LEUPEPTIN SMILE CC(C)C[C@H](NC(CCCNC(N)=[NH2+])C=O)C(=O)N=C(O)[C@H](CC(C)C)N=C(C)[O-] C20H38N6O4 0 Marvin 26.1 7 2026-09-18 +LEUPEPTIN InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)18(29)26-19(30)17(10-13(3)4)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17,25H,6-10H2,1-5H3,(H,24,28)(H4,21,22,23)(H,26,29,30)/t15?,16-,17-/m0/s1 C20H38N6O4 0 Marvin 26.1 7 2026-09-18 +LEUPEPTIN InChIKey JEQVYCMCKPVWJE-BSOSBYQFSA-N Marvin 26.1 7 2026-09-18 +LI+ SMILE [Li+] Li 1 Marvin 26.1 7 2026-09-18 +LI+ InChI InChI=1S/Li/q+1 Li 1 Marvin 26.1 7 2026-09-18 +LI+ InChIKey HBBGRARXTFLTSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +LICODIONE SMILE Oc1ccc(cc1)C(\[O-])=C\C(=O)c1ccc(O)cc1O C15H11O5 -1 Marvin 26.1 7 2026-09-18 +LICODIONE InChI InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-8,16-19H/p-1/b13-8- C15H11O5 -1 Marvin 26.1 7 2026-09-18 +LICODIONE InChIKey XCILFXNAMITKHJ-JYRVWZFOSA-M Marvin 26.1 7 2026-09-18 +LICODIONE-II SMILE Oc1ccc(cc1)C(=O)\C=C(/[O-])c1ccc(O)cc1O C15H11O5 -1 Marvin 26.1 7 2026-09-18 +LICODIONE-II InChI InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-8,16-17,19-20H/p-1/b15-8- C15H11O5 -1 Marvin 26.1 7 2026-09-18 +LICODIONE-II InChIKey MMRJCULGGQKAPM-NVNXTCNLSA-M Marvin 26.1 7 2026-09-18 +LIMONIN SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H30O8 0 Marvin 26.1 7 2026-09-18 +LIMONIN InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H30O8 0 Marvin 26.1 7 2026-09-18 +LIMONIN InChIKey KBDSLGBFQAGHBE-MSGMIQHVSA-N Marvin 26.1 7 2026-09-18 +LIMONOATE SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H32O10 -2 Marvin 26.1 7 2026-09-18 +LIMONOATE InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O10 -2 Marvin 26.1 7 2026-09-18 +LIMONOATE InChIKey WOJQWDNWUNSRTA-MSGMIQHVSA-L Marvin 26.1 7 2026-09-18 +LINAMARIN SMILE CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C10H17NO6 0 Marvin 26.1 7 2026-09-18 +LINAMARIN InChI InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 C10H17NO6 0 Marvin 26.1 7 2026-09-18 +LINAMARIN InChIKey QLTCHMYAEJEXBT-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-18 +LINOLEIC_ACID SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 +LINOLEIC_ACID InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 +LINOLEIC_ACID InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 +LINOLENIC_ACID SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 +LINOLENIC_ACID InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 +LINOLENIC_ACID InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 +LINOLENOYL-COA SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +LINOLENOYL-COA InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 +LINOLENOYL-COA InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-18 +LIOTHYRONINE SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +LIOTHYRONINE InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 +LIOTHYRONINE InChIKey AUYYCJSJGJYCDS-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 +LIPID-IV-A SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 +LIPID-IV-A InChI InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 +LIPID-IV-A InChIKey KVJWZTLXIROHIL-QDORLFPLSA-H Marvin 26.1 7 2026-09-18 +LIPOAMIDE SMILE [O-]C(=N)CCCC[C@@H]1CCSS1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-18 +LIPOAMIDE InChI InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/p-1/t7-/m1/s1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-18 +LIPOAMIDE InChIKey FCCDDURTIIUXBY-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +LIPOIC-ACID SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 +LIPOIC-ACID InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 +LIPOIC-ACID InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +LIPOL-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OCCCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H28N5O7PS2 0 Marvin 26.1 7 2026-09-18 +LIPOL-AMP InChI InChI=1S/C18H28N5O7PS2/c19-16-13-17(21-9-20-16)23(10-22-13)18-15(25)14(24)12(30-18)8-29-31(26,27)28-6-3-1-2-4-11-5-7-32-33-11/h9-12,14-15,18,24-25H,1-8H2,(H,26,27)(H2,19,20,21)/t11-,12-,14-,15-,18-/m1/s1 C18H28N5O7PS2 0 Marvin 26.1 7 2026-09-18 +LIPOL-AMP InChIKey AQQBJOLQDSFFFH-AJKMGBEJSA-N Marvin 26.1 7 2026-09-18 +LIPOYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1CCSS1 C22H38N3O9PS3 0 Marvin 26.1 7 2026-09-18 +LIPOYL-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 +LIPOYL-AMP InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 +LIPOYL-AMP InChIKey QWEGOCJRZOKSOE-ADUAKINBSA-N Marvin 26.1 7 2026-09-18 +LL-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +LL-DIAMINOPIMELATE InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +LL-DIAMINOPIMELATE InChIKey GMKMEZVLHJARHF-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 +LNM-biosynthesis-intermediate-1 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)cs1 C33H49N5O11PS2 1 Marvin 26.1 7 2026-09-18 +LNM-biosynthesis-intermediate-2 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C([O-])=O)cs1 C36H54N5O13PS2 0 Marvin 26.1 7 2026-09-18 +LNM-biosynthesis-intermediate-3 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CC\C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C([O-])=O)cs1 C36H52N5O12PS2 0 Marvin 26.1 7 2026-09-18 +LNM-biosynthesis-intermediate-4 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)(SSC[C@H]([NH3+])C([O-])=O)[C@@H](C)C([O-])=O)cs1 C39H59N6O14PS4 0 Marvin 26.1 7 2026-09-18 +LNM-biosynthesis-intermediate-5 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)(SS)[C@@H](C)C([O-])=O)cs1 C36H54N5O12PS4 0 Marvin 26.1 7 2026-09-18 +LOGANATE SMILE C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O10 -1 Marvin 26.1 7 2026-09-18 +LOGANATE InChI InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O10 -1 Marvin 26.1 7 2026-09-18 +LOGANATE InChIKey JNNGEAWILNVFFD-CDJYTOATSA-M Marvin 26.1 7 2026-09-18 +LOGANIN SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C17H26O10 0 Marvin 26.1 7 2026-09-18 +LOGANIN InChI InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O10 0 Marvin 26.1 7 2026-09-18 +LOGANIN InChIKey AMBQHHVBBHTQBF-UOUCRYGSSA-N Marvin 26.1 7 2026-09-18 +LOMBRICINE SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +LOMBRICINE InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 +LOMBRICINE InChIKey GSDBGCKBBJVPNC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 +LONG-CHAIN-KETONE SMILE [*]CC(=O)C[*] C3H4O 0 Marvin 26.1 7 2026-09-18 +LPS-with-pentaacyl-lipidA SMILE 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CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +Lactoyl-CoAs InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +Lactoyl-CoAs InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-18 +Lambda-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](O[*])[C@H]1O C24H34O39S6 -6 Marvin 26.1 7 2026-09-18 +LarE-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Larch-AG SMILE OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@@H](O)[C@@H](CO[C@@H]9O[C@H](CO)[C@H](O[C@@H]%10O[C@@H](CO)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@@H](O[*])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H](OC5O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O C64H106O54 0 Marvin 26.1 7 2026-09-18 +Levan SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO[*])[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 +Levanns SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@@](CO)(O[*])[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O C18H31O16 0 Marvin 26.1 7 2026-09-18 +Lewis-a-epitope SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +Lignin-Acetylated-Glucuronoxylan SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O[*])[C@H]4O)[C@H](OC([O-])=O)[C@H]3O)OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](OC([O-])=O)[C@H]3O)[C@@H]2OC([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C35H43O35 -4 Marvin 26.1 7 2026-09-18 +Lignins SMILE COc1cc(cc2C(CO)C(Oc12)c1ccc(OC(CO)C(O)c2cc(OC)c(O)c(c2)-c2cc(cc(OC)c2O)C(=O)C(CO)Oc2ccc(cc2OC)C(O)C(CO)Oc2c(OC)cc(cc2Oc2ccc(cc2OC)C2OCC3C2COC3c2cc(OC)c(O)c(c2)-c2cc(cc(OC)c2OC(CO)C=O)C(O)C(CO)O[*])C(O)C(CO)c2ccc(O)c(OC)c2)c(OC)c1)C(Oc1c(OC)cc(cc1OC)C(O)C(CO)Oc1ccc(cc1OC)C(O)C(CO)c1cc(O)c(OC)cc1C(Oc1ccc(cc1OC)C(O)C(CO)O[*])C(CO)O[*])C(CO)Oc1ccc(cc1)C(O)C(CO)Oc1ccc(CCCO)cc1OC C160H181O61 0 Marvin 26.1 7 2026-09-18 +Lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O9PS 0 Marvin 26.1 7 2026-09-18 +Lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O9PS 0 Marvin 26.1 7 2026-09-18 +Limonene-1-2-diols SMILE CC(=C)C1CCC(C)(O)C(O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 +Limonene-1-2-diols InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 +Limonene-1-2-diols InChIKey WKZWTZTZWGWEGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Limonene-1-2-epoxides SMILE CC(=C)C1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 +Limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +Limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Limonenes SMILE CC(=C)C1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 +Limonenes InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 +Limonenes InChIKey XMGQYMWWDOXHJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Linalools SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 +Linalools InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +Linalools InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Linear-Malto-Oligosaccharides SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 +Linear-isomalto-malto-polysaccharides SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H51O26 0 Marvin 26.1 7 2026-09-18 +Linoleate-Acylceramides SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C44H82NO5 0 Marvin 26.1 7 2026-09-18 +Linoleate-containing-TGs SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +Linoleoyl-groups SMILE CCCCC\C=C/C\C=C/CCCCCCCC([*])=O C18H31O 0 Marvin 26.1 7 2026-09-18 +Lipid-11-12-methyleneoctadecanoate SMILE CCCCCCC1CC1CCCCCCCCCC([*])=O C19H35O 0 Marvin 26.1 7 2026-09-18 +Lipid-3E-hexadecenoate SMILE CCCCCCCCCCCC\C=C\CC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 +Lipid-8-2-hexylcyclopropyloctanoate SMILE CCCCCCC1CC1CCCCCCCC([*])=O C17H31O 0 Marvin 26.1 7 2026-09-18 +Lipid-A SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[*])[C@H](N[*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1O[*] C12H19N2O9 1 Marvin 26.1 7 2026-09-18 +Lipid-A-1-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +Lipid-A-1-2-aminoethyl-PP InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +Lipid-A-1-2-aminoethyl-PP InChIKey FOCHAVFXCSYXDE-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 +Lipid-A-1-4prime-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 +Lipid-A-1-4prime-2-aminoethyl-PP InChI InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-4/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1 C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 +Lipid-A-1-4prime-2-aminoethyl-PP InChIKey DLIPKPGPWQYBIG-QCNFZHBJSA-J Marvin 26.1 7 2026-09-18 +Lipid-A-4prime-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +Lipid-A-4prime-2-aminoethyl-PP InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 +Lipid-A-4prime-2-aminoethyl-PP InChIKey GDGXJLFOMOVLDI-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 +Lipid-A-Disaccharide SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C28H43N2O20P -2 Marvin 26.1 7 2026-09-18 +Lipid-A-containing-Glycolipids SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1OP([O-])([O-])=O C12H20N2O15P2 -2 Marvin 26.1 7 2026-09-18 +Lipid-Alcohols SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Lipid-I SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2 -3 Marvin 26.1 7 2026-09-18 +Lipid-IVA SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1OP([O-])([O-])=O C28H42N2O23P2 -4 Marvin 26.1 7 2026-09-18 +Lipid-X SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C14H22NO12P -2 Marvin 26.1 7 2026-09-18 +Lipid-dihydrosterculate SMILE CCCCCCCCC1CC1CCCCCCCC([*])=O C19H35O 0 Marvin 26.1 7 2026-09-18 +Lipid-hydroxy-fatty-acids SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Lipid-sterculate SMILE CCCCCCCCC1=C(CCCCCCCC([*])=O)C1 C19H33O 0 Marvin 26.1 7 2026-09-18 +Lipids SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Lipopolysaccharides SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O[*])[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C162H281N2O89P4 -10 Marvin 26.1 7 2026-09-18 +Lipoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1CCSS1 C22H38N3O9PS3 0 Marvin 26.1 7 2026-09-18 +Lipoyl-Protein-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Lipoyl-Protein-N6-lipoyllysine SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C([*])=O C14H25N2O2S2 1 Marvin 26.1 7 2026-09-18 +Loaded-GdnH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1 C25H49N8O10PS 2 Marvin 26.1 7 2026-09-18 +Loaded-MCD-Chaperones SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=O)(O[*])S2)C(=O)N1 C19H22MoN8O16P2S2 -2 Marvin 26.1 7 2026-09-18 +Loaded-Mo-bis-MGD-Chaperones SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=O)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-18 +Long-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CCCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H58N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H56N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H56N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-2-Methyl-Fatty-Acids SMILE CC(CCCCCCCCCCC[*])C([O-])=O C14H26O2 -1 Marvin 26.1 7 2026-09-18 +Long-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCCCCCCCCCCC[*] C13H24O2 -1 Marvin 26.1 7 2026-09-18 +Long-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C34H56N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-3-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCC[*] C29H51N3O10PS 0 Marvin 26.1 7 2026-09-18 +Long-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H58N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCC[*] C34H56N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C34H56N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-Acyl-Ethyl-Esters SMILE CCOC(=O)CCCCCCCCCCCC[*] C15H29O2 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCC=O C13H25O 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Alkanes SMILE CCCCCCCCCCCCC[*] C13H27 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCC[*])[C@H](O)[*] C16H31NO3 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Esters SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Fatty-Acids SMILE [O-]C(=O)CCCCCCCCCCCC[*] C13H24O2 -1 Marvin 26.1 7 2026-09-18 +Long-Chain-Polyphosphate SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*] HO16P5 -5 Marvin 26.1 7 2026-09-18 +Long-Chain-Primary-Alcohols SMILE OCCCCCCCCCCCCC[*] C13H27O 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Steryl-Esters SMILE CC12CCC3C(CCC4CC(CCC34C)OC(=O)CCCCCCCCCCCC[*])C1CCC2[*] C32H54O2 0 Marvin 26.1 7 2026-09-18 +Long-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCC[*] C34H54N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Long-Chain-acyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 +Long-Chain-oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCC[*] C34H54N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Long-chain-alcohols SMILE OCCCCCCCCCCCCC[*] C13H27O 0 Marvin 26.1 7 2026-09-18 +Long-chain-cholesterol-esters SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCCCCCCC[*] C40H69O2 0 Marvin 26.1 7 2026-09-18 +Long-chain-fatty-acyl-AMPs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCC[*])[C@@H](O)[C@H]1O C23H37N5O8P 0 Marvin 26.1 7 2026-09-18 +LovF SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Lovastatin-nonaketide-synthase SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Lower-case-i-Antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H47N2O21 0 Marvin 26.1 7 2026-09-18 +LuxE-long-chain-fatty-acyl-L-cysteine SMILE [*]CCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C16H29NO2S 1 Marvin 26.1 7 2026-09-18 +LysW-Alpha-Aminoadipate SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7 -2 Marvin 26.1 7 2026-09-18 +LysW-Alpha-Aminoadipate-Phosphate SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10P -3 Marvin 26.1 7 2026-09-18 +LysW-Alpha-Aminoadipate-Semialdehyde SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6 -1 Marvin 26.1 7 2026-09-18 +LysW-C-Terminal-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +LysW-L-glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H13N2O7 -2 Marvin 26.1 7 2026-09-18 +LysW-L-glutamate-5-phosphate SMILE [O-]C(=O)[C@H](CCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H13N2O10P -3 Marvin 26.1 7 2026-09-18 +LysW-L-glutamate-5-semialdehyde SMILE [O-]C(=O)[C@H](CCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H14N2O6 -1 Marvin 26.1 7 2026-09-18 +LysW-L-lysine SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5 0 Marvin 26.1 7 2026-09-18 +LysW-L-ornithine SMILE [NH3+]CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H18N3O5 0 Marvin 26.1 7 2026-09-18 +Lysidine-tRNA-Ile2 SMILE [NH3+][C@@H](CCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O)C([O-])=O C15H24N5O12P2 -1 Marvin 26.1 7 2026-09-18 +Lysine-or-DAP SMILE [NH3+][C@@H]([*])CCC[C@H]([NH3+])C([O-])=O C6H14N2O2 1 Marvin 26.1 7 2026-09-18 +Lyso-Form-Lipoprotein-Cysteine SMILE O[C@@H](COC([*])=O)CSC[C@H](NC([*])=O)C([*])=O C8H10NO5S 0 Marvin 26.1 7 2026-09-18 +Lyso-Glycine-Lipids SMILE O[C@H](C[*])CC(=O)NCC([O-])=O C6H9NO4 -1 Marvin 26.1 7 2026-09-18 +Lyso-Glycosphingolipids SMILE [NH3+][C@@H](CO[*])[C@H](O)[*] C3H8NO2 1 Marvin 26.1 7 2026-09-18 +Lysophospholipids SMILE OC(COC([*])=O)COP([O-])(=O)O[*] C4H6O7P -1 Marvin 26.1 7 2026-09-18 +Lysosomal-PX-Carboxypeptidase-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C9H12N3O4 0 Marvin 26.1 7 2026-09-18 +Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCC[NH3+] C20H40N5O9PS 2 Marvin 26.1 7 2026-09-18 +Lysyl-PYL-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CCCC[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C34H48N13O22P3 -1 Marvin 26.1 7 2026-09-18 +M-TOPOLIN SMILE Oc1cccc(CNC2=C3NCN=C3[N-]C=N2)c1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 +M-TOPOLIN InChI InChI=1S/C12H12N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 +M-TOPOLIN InChIKey KTNVGFHJYZNGNC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +MACROCIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-18 +MACROCIN InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-18 +MACROCIN InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-18 +MAL SMILE O[C@@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 +MAL InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 +MAL InChIKey BJEPYKJPYRNKOW-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 +MALEAMATE SMILE [O-]C(=N)\C=C/C([O-])=O C4H3NO3 -2 Marvin 26.1 7 2026-09-18 +MALEAMATE InChI InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-2/b2-1- C4H3NO3 -2 Marvin 26.1 7 2026-09-18 +MALEAMATE InChIKey FSQQTNAZHBEJLS-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +MALEATE SMILE [O-]C(=O)\C=C/C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-18 +MALEATE InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1- C4H2O4 -2 Marvin 26.1 7 2026-09-18 +MALEATE InChIKey VZCYOOQTPOCHFL-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 +MALEIMIDE SMILE [O-]C1=NC(=O)C=C1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 +MALEIMIDE InChI InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/p-1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 +MALEIMIDE InChIKey PEEHTFAAVSWFBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +MALONATE SMILE [O-]C(=O)CC([O-])=O C3H2O4 -2 Marvin 26.1 7 2026-09-18 +MALONATE InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C3H2O4 -2 Marvin 26.1 7 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H]1O C29H48N2O22 1 Marvin 26.1 7 2026-09-18 +MAP-Kinase-L-Phosphothreonine SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 +MAP-Kinase-L-Phosphotyrosine SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5P -1 Marvin 26.1 7 2026-09-18 +MAP-Kinase-L-Tyr SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 +MAPKK-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 +MAPKK-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5P -1 Marvin 26.1 7 2026-09-18 +MAS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +MC-alcohol-LC-acyl-ester SMILE [*]CCCCCCCCCCCCC(=O)OCCCCCC[*] C19H36O2 0 Marvin 26.1 7 2026-09-18 +MC-alcohol-VLC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC[*] C30H58O2 0 Marvin 26.1 7 2026-09-18 +MCD-Chaperone-Cys-Persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +MCD-Chaperone-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +MDO-6-Glycerophospho-D-Glucoses SMILE OCC(O)COP([O-])(=O)OCC1OC(OCC2OC(O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C15H27O16P -1 Marvin 26.1 7 2026-09-18 +MDO-D-Glucoses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H31O16 0 Marvin 26.1 7 2026-09-18 +MEK SMILE CCC(C)=O C4H8O 0 Marvin 26.1 7 2026-09-18 +MEK InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-18 +MEK InChIKey ZWEHNKRNPOVVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +MELANIN SMILE CC1=C2NC=C3C2=C(C2=CNC4=C(C)C(=O)C(=O)C3=C24)C(=O)C1=O C18H10N2O4 0 Marvin 26.1 7 2026-09-18 +MELANIN InChI InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 C18H10N2O4 0 Marvin 26.1 7 2026-09-18 +MELANIN InChIKey XUMBMVFBXHLACL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +MELIBIOSE SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +MELIBIOSE InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +MELIBIOSE InChIKey DLRVVLDZNNYCBX-ABXHMFFYSA-N Marvin 26.1 7 2026-09-18 +MELILOTATE SMILE Oc1ccccc1CCC([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 +MELILOTATE InChI InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +MELILOTATE InChIKey CJBDUOMQLFKVQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +MENADIOL SMILE Cc1cc(O)c2ccccc2c1O C11H10O2 0 Marvin 26.1 7 2026-09-18 +MENADIOL InChI InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 +MENADIOL InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +MESACONATE SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 +MESACONATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 +MESACONATE InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 +MESO-ALPHADELTA-DIAMINOPIMELATE SMILE [NH3+][C@@H](CC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4 0 Marvin 26.1 7 2026-09-18 +MESO-ALPHADELTA-DIAMINOPIMELATE InChI InChI=1S/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+ C6H12N2O4 0 Marvin 26.1 7 2026-09-18 +MESO-ALPHADELTA-DIAMINOPIMELATE InChIKey KLNKMGPJWOMQTJ-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 +MESO-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +MESO-DIAMINOPIMELATE InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C7H14N2O4 0 Marvin 26.1 7 2026-09-18 +MESO-DIAMINOPIMELATE InChIKey GMKMEZVLHJARHF-SYDPRGILSA-N Marvin 26.1 7 2026-09-18 +MESO-TARTRATE SMILE O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 +MESO-TARTRATE InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ C4H4O6 -2 Marvin 26.1 7 2026-09-18 +MESO-TARTRATE InChIKey FEWJPZIEWOKRBE-XIXRPRMCSA-L Marvin 26.1 7 2026-09-18 +MET SMILE CSCC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +MET InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +MET InChIKey FFEARJCKVFRZRR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +MET-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +META-XYLENE SMILE Cc1cccc(C)c1 C8H10 0 Marvin 26.1 7 2026-09-18 +META-XYLENE InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 +META-XYLENE InChIKey IVSZLXZYQVIEFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +METHACRYLYL-COA SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +METHACRYLYL-COA InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +METHACRYLYL-COA InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 +METHANOFURAN SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +METHANOFURAN InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23-,24+,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 +METHANOFURAN InChIKey CKRUWFDORAQSRC-QYOOZWMWSA-G Marvin 26.1 7 2026-09-18 +METHENYLTETRAHYDROMETHANOPTERIN SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 +METHENYLTETRAHYDROMETHANOPTERIN InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 +METHENYLTETRAHYDROMETHANOPTERIN InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 +METHIONINE-SYNTHASE-METHYLCOBALAMIN SMILE C=12[N+]3=C(C(=C4[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]5[C@@H](CO)O[C@H](n6c7c(cc(c(C)c7)C)nc6)[C@@H]5O)[C@@H](CC(N)=O)[C@@H]5[C@@]6([N+]7=C(C(=C8[N+]([Co-3]37([n+]3c(C[C@H]([NH2+][*])C([*])=O)c[nH]c3)(C)N45)=C(C=1)[C@H]([C@]8(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]6(C)CC(N)=O)CCC(N)=O)C)C)[C@H](C2(C)C)CCC(N)=O C69H99CoN16O15P 1 Marvin 26.1 7 2026-09-18 +METHIONYL-PEPTIDE SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 +METHYL-ACETATE SMILE COC(C)=O C3H6O2 0 Marvin 26.1 7 2026-09-18 +METHYL-ACETATE InChI InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 C3H6O2 0 Marvin 26.1 7 2026-09-18 +METHYL-ACETATE InChIKey KXKVLQRXCPHEJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +METHYL-ACETYLPHOSPHONATE SMILE COP([O-])(=O)C(C)=O C3H6O4P -1 Marvin 26.1 7 2026-09-18 +METHYL-ACETYLPHOSPHONATE InChI InChI=1S/C3H7O4P/c1-3(4)8(5,6)7-2/h1-2H3,(H,5,6)/p-1 C3H6O4P -1 Marvin 26.1 7 2026-09-18 +METHYL-ACETYLPHOSPHONATE InChIKey QECABVMKPMRCRZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +METHYL-BETA-D-GALACTOSIDE SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 +METHYL-BETA-D-GALACTOSIDE InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 +METHYL-BETA-D-GALACTOSIDE InChIKey HOVAGTYPODGVJG-VOQCIKJUSA-N Marvin 26.1 7 2026-09-18 +METHYL-EPOXYTRIDECADIENOATE SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC C17H28O3 0 Marvin 26.1 7 2026-09-18 +METHYL-EPOXYTRIDECADIENOATE InChI InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-18 +METHYL-EPOXYTRIDECADIENOATE InChIKey CPVQJXZBSGXTGJ-TZDLBHCHSA-N Marvin 26.1 7 2026-09-18 +METHYL-GLYOXAL SMILE CC(=O)C=O C3H4O2 0 Marvin 26.1 7 2026-09-18 +METHYL-GLYOXAL InChI InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 C3H4O2 0 Marvin 26.1 7 2026-09-18 +METHYL-GLYOXAL InChIKey AIJULSRZWUXGPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +METHYL-MALONYL-COA SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +METHYL-MALONYL-COA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +METHYL-MALONYL-COA InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-18 +METHYL-MTAC SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +METHYL-THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 +METHYL-THMPT InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 +METHYL-THMPT InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-18 +METHYLAMINE SMILE C[NH3+] CH6N 1 Marvin 26.1 7 2026-09-18 +METHYLAMINE InChI InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 CH6N 1 Marvin 26.1 7 2026-09-18 +METHYLAMINE InChIKey BAVYZALUXZFZLV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +METHYLARSONATE SMILE C[As](O)([O-])=O CH4AsO3 -1 Marvin 26.1 7 2026-09-18 +METHYLARSONATE InChI InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1 CH4AsO3 -1 Marvin 26.1 7 2026-09-18 +METHYLARSONATE InChIKey QYPPRTNMGCREIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +METHYLARSONITE SMILE C[As](O)O CH5AsO2 0 Marvin 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InChI InChI=1S/C69H107N4O35P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(60(88)89)29-98-109(94,95)108-66-56(57(107-67(70)92)69(11,93)58(106-66)61(90)91)105-63-44(72-36(8)76)47(81)54(40(101-63)28-97-64-51(85)48(82)45(79)39(27-74)100-64)103-62-43(71-35(7)75)46(80)53(34(6)99-62)102-65-52(86)49(83)50(84)55(104-65)59(87)73-42-37(77)20-21-38(42)78/h13,15,18,23-24,34,39-41,43-58,62-66,74,77,79-86,93H,5,12,14,16-17,19-22,25-29H2,1-4,6-11H3,(H2,70,92)(H,71,75)(H,72,76)(H,73,87)(H,88,89)(H,90,91)(H,94,95)/p-8/b24-13+,31-18+,32-23+/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1 C69H99N4O35P -8 Marvin 26.1 7 2026-09-18 +MOENOMYCIN InChIKey PERZMHJGZKHNGU-JGYWJTCASA-F Marvin 26.1 7 2026-09-18 +MONO-BETA-D-GALACTOSYLACYLGLYCEROL SMILE OC[C@H]1O[C@@H](OC[C@H](O)COC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C10H17O9 0 Marvin 26.1 7 2026-09-18 +MONO-VINYL-PROTOCHLOROPHYLLIDE-A SMILE 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C219H339N60O72S -37 Marvin 26.1 7 2026-09-18 +MONOMER-124152 InChI 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C219H339N60O72S -37 Marvin 26.1 7 2026-09-18 +MONOMER-124152 InChIKey RGFCRAHTPKNZJI-QMBUVTTKSA-A Marvin 26.1 7 2026-09-18 +MONOMER-20291 SMILE CC(C)C(NC(=O)CN1C(=O)\C(=C\c2ccc(O)cc2)N=C1C(CO)NC(=O)C(Cc1ccccc1)[NH2+][*])C([*])=O C28H32N5O6 1 Marvin 26.1 7 2026-09-18 +MONOMER-4565 SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 +MONOMER-4603 SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PS 0 Marvin 26.1 7 2026-09-18 +MONOMER0-4142 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +MONOMER0-4152 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +MONOMER0-4342 SMILE [*][NH2+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H10NO5S 1 Marvin 26.1 7 2026-09-18 +MONOMETHYL-ESTER-OF-TRANS-ACONITATE SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 +MONOMETHYL-ESTER-OF-TRANS-ACONITATE InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 +MONOMETHYL-ESTER-OF-TRANS-ACONITATE InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 +MORPHINE SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +MORPHINE InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +MORPHINE InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 +MORPHINONE SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-18 +MORPHINONE InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 +MORPHINONE InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 +MORPHOLINE SMILE C1COCC[NH2+]1 C4H10NO 1 Marvin 26.1 7 2026-09-18 +MORPHOLINE InChI InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 +MORPHOLINE InChIKey YNAVUWVOSKDBBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +MPBQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O C27H46O2 0 Marvin 26.1 7 2026-09-18 +MPBQ InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 +MPBQ InChIKey GTWCNYRFOZKWTL-UOFXASEASA-N Marvin 26.1 7 2026-09-18 +MPHPV SMILE COc1ccccc1OC(CO)C(=O)c1ccc(O)c(OC)c1 C17H18O6 0 Marvin 26.1 7 2026-09-18 +MPHPV InChI InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3 C17H18O6 0 Marvin 26.1 7 2026-09-18 +MPHPV InChIKey BUJCVBRLTBAYCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +MPT-Synthase-small-subunits SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +MRNAS-WITH-N3-METHYLCYTOSINE SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 +MSL3 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +MTAC SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +MYCOTHIONE SMILE CC([O-])=N[C@@H](CSSC[C@H](N=C(C)[O-])C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C34H54N4O24S2 -4 Marvin 26.1 7 2026-09-18 +MYCOTHIONE InChI InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/p-4/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1 C34H54N4O24S2 -4 Marvin 26.1 7 2026-09-18 +MYCOTHIONE InChIKey YKSIHFDRGQQOCJ-LHHMOHDTSA-J Marvin 26.1 7 2026-09-18 +MYO-INOSITOL SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +MYO-INOSITOL InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-18 +MYO-INOSITOL InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N Marvin 26.1 7 2026-09-18 +MYO-INOSOSE SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 +MYO-INOSOSE InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-18 +MYO-INOSOSE InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-18 +MYRICETIN SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +MYRICETIN InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 +MYRICETIN InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Maackiain SMILE Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-18 +Maackiain InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 C16H12O5 0 Marvin 26.1 7 2026-09-18 +Maackiain InChIKey HUKSJTUUSUGIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Malonamoyl-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 +Malonate-Decarboxylases-Acetyl-Form SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3S -1 Marvin 26.1 7 2026-09-18 +Malonate-Decarboxylases-Malonyl-Form SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C32H47N8O24P3S -2 Marvin 26.1 7 2026-09-18 +Malonyl-AprA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 +Malonyl-BryP-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 +Malonyl-BryU-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 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CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C70H116N2O56 -2 Marvin 26.1 7 2026-09-18 +Mannosyl9-Nacetylglucosaminyl2 InChI InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/p-2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1 C70H116N2O56 -2 Marvin 26.1 7 2026-09-18 +Mannosyl9-Nacetylglucosaminyl2 InChIKey DINOPBPYOCMGGD-VEDJBHDQSA-L Marvin 26.1 7 2026-09-18 +Mannosylinositol-phosphorylceramides SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16P -1 Marvin 26.1 7 2026-09-18 +Mannuronate SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Mannuronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Mannuronate InChIKey IAJILQKETJEXLJ-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 +Marinolic-Acids SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C([*])C(\C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H40O8 -1 Marvin 26.1 7 2026-09-18 +Marinoloyl-Coa SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C([*])C(\C)=C\C(=O)OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H72N7O23P3S -3 Marvin 26.1 7 2026-09-18 +MbtD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +MbtE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +MbtF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Me-CoM SMILE CSCCS([O-])(=O)=O C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 +Me-CoM InChI InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 +Me-CoM InChIKey FGMRHOCVEPGURB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Medicagenate-Monoglucosides SMILE OC[C@@H]1OC(O[*])[C@@H](O)[C@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Medicarpin SMILE COc1ccc2C3COc4cc(O)ccc4C3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 +Medicarpin InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3 C16H14O4 0 Marvin 26.1 7 2026-09-18 +Medicarpin InChIKey NSRJSISNDPOJOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Medium-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H44N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H42N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H42N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-2-Methyl-Fatty-Acids SMILE CC(CCCC[*])C([O-])=O C7H12O2 -1 Marvin 26.1 7 2026-09-18 +Medium-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCCCC[*] C6H10O2 -1 Marvin 26.1 7 2026-09-18 +Medium-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C27H42N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC[*] C22H37N3O10PS 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H44N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC[*] C27H42N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C20H35N3O9PS 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C27H42N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Medium-Chain-Acyl-Ethyl-Esters SMILE CCOC(=O)CCCCC[*] C8H15O2 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Aldehydes SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Esters SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 +Medium-Chain-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Medium-chain-fatty-acids SMILE [O-]C(=O)CCCCC[*] C6H10O2 -1 Marvin 26.1 7 2026-09-18 +Membrane-PX-Carboxypeptidase-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C9H12N3O4 0 Marvin 26.1 7 2026-09-18 +Menaquinols SMILE C\C(C[*])=C/Cc1c(C)c(O)c2ccccc2c1O C16H17O2 0 Marvin 26.1 7 2026-09-18 +Menaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2ccccc2C1=O C16H15O2 0 Marvin 26.1 7 2026-09-18 +Menthones SMILE CC(C)C1CCC(C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-18 +Menthones InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +Menthones InChIKey NFLGAXVYCFJBMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Mercapturates SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 +Meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 +Metarhodopsin-Rh1 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3 2 Marvin 26.1 7 2026-09-18 +Metarhodopsins-II SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O2 2 Marvin 26.1 7 2026-09-18 +Metarhodopsins-Rh1-II SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3 2 Marvin 26.1 7 2026-09-18 +Methanofurans SMILE [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O)cc2)co1 C24H31N4O8 0 Marvin 26.1 7 2026-09-18 +Methionine-synthase-cob-I-alamins SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C68H96CoN16O15P 0 Marvin 26.1 7 2026-09-18 +Methionine-synthase-cob-II-alamins SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C68H96CoN16O15P 1 Marvin 26.1 7 2026-09-18 +Methoxybenzenes SMILE COc1c([*])c([*])c([*])c([*])c1[*] C7H3O 0 Marvin 26.1 7 2026-09-18 +Methoxymalonyl-ACP SMILE CO[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H29N3O12PS -1 Marvin 26.1 7 2026-09-18 +Methyl-Cobalt-III-Corrinoid-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methyl-Coenzyme-M-Reductase-Arg SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Methyl-Coenzyme-M-Reductase-C5m-Arg SMILE C[C@@H](CC[C@H]([NH2+][*])C([*])=O)NC(N)=[NH2+] C7H16N4O 2 Marvin 26.1 7 2026-09-18 +Methyl-Coenzyme-M-Reductase-Glycine SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +Methyl-Coenzyme-M-Reductase-Thioglycines SMILE [*][NH2+]CC([*])=S C2H4NS 1 Marvin 26.1 7 2026-09-18 +Methyl-Farnesoates SMILE COC(=O)C=C(C)CCC=C(C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-18 +Methyl-Farnesoates InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3 C16H26O2 0 Marvin 26.1 7 2026-09-18 +Methyl-Farnesoates InChIKey NWKXNIPBVLQYAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Methyl-Jasmonates SMILE CC\C=C/CC1C(CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-18 +Methyl-Jasmonates InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- C13H20O3 0 Marvin 26.1 7 2026-09-18 +Methyl-Jasmonates InChIKey GEWDNTWNSAZUDX-PLNGDYQASA-N Marvin 26.1 7 2026-09-18 +Methyl-MtoC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methyl-esterified-homogalacturonan SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1[*] C21H30O17 0 Marvin 26.1 7 2026-09-18 +Methyl-esters SMILE COC([*])=O C2H3O2 0 Marvin 26.1 7 2026-09-18 +Methyl-thioethers SMILE CS[*] CH3S 0 Marvin 26.1 7 2026-09-18 +Methylarsenite-Arsenite-Methyltranferase SMILE SC[C@H]([NH2+][*])C(=O)O[*].C[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*] C10H17AsN3O6S3 1 Marvin 26.1 7 2026-09-18 +Methylated-DNA SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Methylated-DNA-Bases SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Methylated-MtbC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-MtgC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-MtmC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-MtpC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-MtqC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-MtsB-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-MttC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 +Methylated-corrinoid-Fe-S-Proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O.COc1ccc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]457C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O C68H98CoN16O16P 2 Marvin 26.1 7 2026-09-18 +Methylated-methyl-acceptors SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Methylcyclopropyl-dihydro-thiazole-4-carboxyl-PCP SMILE C[C@H]1C[C@H]1C1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H35N4O9PS2 0 Marvin 26.1 7 2026-09-18 +Methylesterified-homogalacturonan SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H]([C@H]([*])[C@H](O)[C@H]1O)C([O-])=O C19H24O17 -2 Marvin 26.1 7 2026-09-18 +Methylhexadecanoates SMILE CCCCCCCCCCCCCCCC(=O)OC C17H34O2 0 Marvin 26.1 7 2026-09-18 +Methylhexadecanoates InChI InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 C17H34O2 0 Marvin 26.1 7 2026-09-18 +Methylhexadecanoates InChIKey FLIACVVOZYBSBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Methylketones SMILE CC(=O)C[*] C3H5O 0 Marvin 26.1 7 2026-09-18 +Methylmalonyl-CoA SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +Methylmalonyl-CoA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 +Methylmalonyl-CoA InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-18 +Methylphenols SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Metridin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 +MftA-C-Terminal-GVY SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O C16H22N3O5 0 Marvin 26.1 7 2026-09-18 +MftA-GV-Decarboxylated-Y SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N\C=C\c1ccc(O)cc1 C15H21N3O3 1 Marvin 26.1 7 2026-09-18 +MftA-GV-Tyramine-Crosslink SMILE CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1NC(=O)C[NH2+][*] C15H21N3O3 1 Marvin 26.1 7 2026-09-18 +Minor-Teichoic-Bacillus-peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COP([O-])(=O)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]7O)[C@H]6NC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C87H141N12O66P4 -6 Marvin 26.1 7 2026-09-18 +Mithramycin-Intermediate-I SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H44N3O17PS 0 Marvin 26.1 7 2026-09-18 +Mitochondrial-tRNA-PseudoUridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Mitochondrial-tRNA-Pseudouridines-27-28 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Mitochondrial-tRNA-Uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Mitochondrial-tRNA-Uridines-27-28 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Mitogen-Activated-Protein-Kinase-L-Thr SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +Mixed-alpha-14-alpha-13-glucans SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]7CO)O[C@@H]6CO)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C48H81O41 0 Marvin 26.1 7 2026-09-18 +Mixed-alpha-14-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 +MmpE-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H54N3O14PS 0 Marvin 26.1 7 2026-09-18 +Mnm5Se2U-containing-tRNAs SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=[Se])NC1=O C11H16N3O11P2Se -1 Marvin 26.1 7 2026-09-18 +MnmA-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +MnmA-Sulfanyl-Cysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Mo-bis-MGD-Chaperone-Cys-Persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Mo-bis-MGD-Chaperone-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Modified-Galacturonans SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C18H21O17 -3 Marvin 26.1 7 2026-09-18 +Mollu-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Mono-Rhamnolipids SMILE C[C@@H]1O[C@@H](O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O)[C@H](O)[C@H]1O C14H21O9 -1 Marvin 26.1 7 2026-09-18 +Monoamines SMILE [*]C[NH2+]C[*] C2H6N 1 Marvin 26.1 7 2026-09-18 +Monobranched-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O17PS 0 Marvin 26.1 7 2026-09-18 +Monocarboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Monocarboxylic-Acid-Amides SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +Monogalactosylceramide-Sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11S -1 Marvin 26.1 7 2026-09-18 +Monoglucosyl-Caldarchaetidylinositols SMILE OC[C@H]1O[C@@H](OC[C@@H]2CO[*]O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)CO[*]O2)[C@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-18 +Monoterpenol-Acetate-Esters SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 +Monoterpenol-phosphates SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +Monoterpenyl-Diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 +MtbC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +MtmC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +MtqC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +MtsB-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +MttC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 +Mucin-type-glycans SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO[*])[C@H](O)[C@@H]1O[*] C11H16N2O7 1 Marvin 26.1 7 2026-09-18 +Muco-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Muconate SMILE [O-]C(=O)C=CC=CC([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-18 +Muconate InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2 C6H4O4 -2 Marvin 26.1 7 2026-09-18 +Muconate InChIKey TXXHDPDFNKHHGW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +MupA-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O14PS 0 Marvin 26.1 7 2026-09-18 +MupH-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H55N3O16PS -1 Marvin 26.1 7 2026-09-18 +MupJ-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H53N3O15PS -1 Marvin 26.1 7 2026-09-18 +MupK-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H54N3O13PS 0 Marvin 26.1 7 2026-09-18 +MupU-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)[C@@H]1O C40H66N3O17PS 0 Marvin 26.1 7 2026-09-18 +MupW-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C31H52N3O15PS 0 Marvin 26.1 7 2026-09-18 +Muricholates SMILE C[C@H](CCC([*])=O)[C@H]1CC[C@H]2[C@@H]3C(O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 0 Marvin 26.1 7 2026-09-18 +MxcF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Mycaminose SMILE C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)C=O)[NH+](C)C C8H18NO4 1 Marvin 26.1 7 2026-09-18 +Mycaminose InChI InChI=1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/t5-,6+,7-,8-/m1/s1 C8H18NO4 1 Marvin 26.1 7 2026-09-18 +Mycaminose InChIKey IJUPCLYLISRDRA-ULAWRXDQSA-O Marvin 26.1 7 2026-09-18 +Mycinopyranose SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC C8H16O5 0 Marvin 26.1 7 2026-09-18 +Mycinopyranose InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 +Mycinopyranose InChIKey SXWBIRCAXZNEGK-RTRLPJTCSA-N Marvin 26.1 7 2026-09-18 +Mycobacterial-Arabinogalactans SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 +Mycocerosic-Acids SMILE C[C@H](C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])C[C@@H](C)C([O-])=O C24H45O2 -1 Marvin 26.1 7 2026-09-18 +Mycocerosyl-CoA SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C46H80N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Mycocerosyl-adenylate SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C[C@H]([*])CCCCCCCCCCCCC[*] C34H58N5O8P 0 Marvin 26.1 7 2026-09-18 +Mycofactocin-C-Terminal-G SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Mycofactocinols SMILE CC1(C)C(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)cc2)NC(O)=C1O C19H26NO8 0 Marvin 26.1 7 2026-09-18 +Mycofactocinones SMILE CC1(C)C(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)cc2)NC(=O)C1=O C19H24NO8 0 Marvin 26.1 7 2026-09-18 +Mycoketide-Phosphates SMILE C[C@@H](CCCCC[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])([O-])=O C30H60O4P -2 Marvin 26.1 7 2026-09-18 +Mycoketides SMILE C[C@H](CCCO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCC[*] C30H61O 0 Marvin 26.1 7 2026-09-18 +Mycolipanoic-Acids SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C([O-])=O C26H50O2 -1 Marvin 26.1 7 2026-09-18 +Mycolipanoyl-CoA SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H82N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Mycolipanoyl-MSL3 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H75N3O9PS 0 Marvin 26.1 7 2026-09-18 +Mycolipenic-Acids SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C([O-])=O C26H48O2 -1 Marvin 26.1 7 2026-09-18 +Mycolipenyl-CoA SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H80N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Mycoredoxin-Dithiol SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 +Mycoredoxin-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Mycoredoxin-disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2S2 1 Marvin 26.1 7 2026-09-18 +Mycothiol-mycoredoxin-mixed-disulfides SMILE CC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C20H34N3O13S2 1 Marvin 26.1 7 2026-09-18 +Myelin-L-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Myelin-N-o-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 +Myristoyl-ACPs SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PS 0 Marvin 26.1 7 2026-09-18 +Myristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PS 0 Marvin 26.1 7 2026-09-18 +Myristoylated-Glycine-in-Proteins SMILE CCCCCCCCCCCCCC(=O)NCC([*])=O C16H30NO2 0 Marvin 26.1 7 2026-09-18 +Myxochelin SMILE Oc1cccc(C(=O)NCCCC[C@@H](C[*])NC(=O)c2cccc(O)c2O)c1O C20H23N2O6 0 Marvin 26.1 7 2026-09-18 +N-23-DHB-Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCNC(=O)c1cccc(O)c1O C27H43N5O12PS 1 Marvin 26.1 7 2026-09-18 +N-23-DIHYDROXYBENZOYL-L-SERINE SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-18 +N-23-DIHYDROXYBENZOYL-L-SERINE InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-18 +N-23-DIHYDROXYBENZOYL-L-SERINE InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +N-3-epoxysuccinamoyl-DAP-DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CNC(=O)[C@@H]1O[C@H]1C(N)=O C21H36N6O12PS 1 Marvin 26.1 7 2026-09-18 +N-34-DICHLOROPHENYLMALONATE SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 +N-34-DICHLOROPHENYLMALONATE InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 +N-34-DICHLOROPHENYLMALONATE InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 +N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C14H21N4O2 1 Marvin 26.1 7 2026-09-18 +N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID InChIKey AKIHYQWCLCDMMI-VMPITWQZSA-O Marvin 26.1 7 2026-09-18 +N-4-aminobutylidene-eIF5A-lysine SMILE [NH3+]CCC\C=[NH+]/CCCC[C@H]([NH2+][*])C([*])=O C10H22N3O 3 Marvin 26.1 7 2026-09-18 +N-4-aminobutylidene-enzyme-lysine SMILE [NH3+]CCC\C=[NH+]/CCCC[C@H]([NH2+][*])C([*])=O C10H22N3O 3 Marvin 26.1 7 2026-09-18 +N-5-PHOSPHORIBOSYL-ANTHRANILATE SMILE O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-5-PHOSPHORIBOSYL-ANTHRANILATE InChI InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-5-PHOSPHORIBOSYL-ANTHRANILATE InChIKey PMFMJXPRNJUYMB-GWOFURMSSA-K Marvin 26.1 7 2026-09-18 +N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY SMILE CC(C)[C@@H](N=C([O-])[C@H](CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 +N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9-,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 +N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY InChIKey BYEIJZFKOAXBBV-ATZCPNFKSA-K Marvin 26.1 7 2026-09-18 +N-6-AMINOHEXANOYL-6-AMINOHEXANOATE SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +N-6-AMINOHEXANOYL-6-AMINOHEXANOATE InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +N-6-AMINOHEXANOYL-6-AMINOHEXANOATE InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-6-ISOPENTYL-ADENOSINE-37-TRNA SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2 -2 Marvin 26.1 7 2026-09-18 +N-ACETOXY-4-AMINOBIPHENYL SMILE CC(=O)ONc1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +N-ACETOXY-4-AMINOBIPHENYL InChI InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +N-ACETOXY-4-AMINOBIPHENYL InChIKey NRUZSSFWZUVQMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-ACETYL-5-METHOXY-TRYPTAMINE SMILE COc1ccc2[nH]cc(CCN=C(C)O)c2c1 C13H16N2O2 0 Marvin 26.1 7 2026-09-18 +N-ACETYL-5-METHOXY-TRYPTAMINE InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) C13H16N2O2 0 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+N-ACETYL-D-MANNOSAMINE InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-D-MANNOSAMINE InChIKey OVRNDRQMDRJTHS-OZRXBMAMSA-M Marvin 26.1 7 2026-09-18 +N-ACETYL-D-MANNOSAMINE-6P SMILE CC([O-])=N[C@@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-ACETYL-D-MANNOSAMINE-6P InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-ACETYL-D-MANNOSAMINE-6P InChIKey BRGMHAYQAZFZDJ-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-18 +N-ACETYL-D-TRYPTOPHAN SMILE CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-D-TRYPTOPHAN InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-D-TRYPTOPHAN InChIKey DZTHIGRZJZPRDV-GFCCVEGCSA-M Marvin 26.1 7 2026-09-18 +N-ACETYL-ETCETERA-GALACTOSAMINYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O C33H54N4O22 1 Marvin 26.1 7 2026-09-18 +N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +N-ACETYL-GLUTAMYL-P SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-18 +N-ACETYL-GLUTAMYL-P InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-18 +N-ACETYL-GLUTAMYL-P InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +N-ACETYL-L-2-AMINO-6-OXO-PIMELATE SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +N-ACETYL-L-2-AMINO-6-OXO-PIMELATE InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 +N-ACETYL-L-2-AMINO-6-OXO-PIMELATE InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +N-ACETYL-L-24-DIAMINOBUTANOATE SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +N-ACETYL-L-24-DIAMINOBUTANOATE InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 +N-ACETYL-L-24-DIAMINOBUTANOATE InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +N-ACETYL-L-LYSINE SMILE CC([O-])=N[C@@H](CCCCC[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-L-LYSINE InChI InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14)5-3-2-4-6-10/h8H,2-6,10H2,1H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-L-LYSINE InChIKey UIQZVXSKIBLUPN-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 +N-ACETYL-NEURAMINATE-9P SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C11H16NO12P -4 Marvin 26.1 7 2026-09-18 +N-ACETYL-NEURAMINATE-9P InChI InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/p-4/t5-,6+,7+,8+,9+,11-/m0/s1 C11H16NO12P -4 Marvin 26.1 7 2026-09-18 +N-ACETYL-NEURAMINATE-9P InChIKey SQMNIXJSBCSNCI-PFQGKNLYSA-J Marvin 26.1 7 2026-09-18 +N-ACETYL-O-ACETYLNEURAMINATE SMILE CC(=O)OCC(O)C(O)C1OC(O)(CC(O)C1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +N-ACETYL-O-ACETYLNEURAMINATE InChI InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +N-ACETYL-O-ACETYLNEURAMINATE InChIKey NYWZBRWKDRMPAS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +N-ACETYL-SEROTONIN SMILE CC(O)=NCCc1c[nH]c2ccc(O)cc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +N-ACETYL-SEROTONIN InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +N-ACETYL-SEROTONIN InChIKey MVAWJSIDNICKHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-ACETYL-TRYPTOPHAN SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-TRYPTOPHAN InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-TRYPTOPHAN InChIKey DZTHIGRZJZPRDV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +N-ACETYL-TRYPTOPHANAMIDE SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C13H14N3O2 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-TRYPTOPHANAMIDE InChI InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/p-1/t12-/m0/s1 C13H14N3O2 -1 Marvin 26.1 7 2026-09-18 +N-ACETYL-TRYPTOPHANAMIDE InChIKey HNGIZKAMDMBRKJ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 +N-ACETYLANTHRANILATE SMILE CC([O-])=[NH+]c1ccccc1C([O-])=O C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYLANTHRANILATE InChI InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 +N-ACETYLANTHRANILATE InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-ACETYLARYLAMINE SMILE CC([O-])=[NH+]c1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 +N-ACETYLARYLAMINE InChI InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-18 +N-ACETYLARYLAMINE InChIKey FZERHIULMFGESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-ACETYLD-D-MANNOSAMINE-1P SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-ACETYLD-D-MANNOSAMINE-1P InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-ACETYLD-D-MANNOSAMINE-1P InChIKey FZLJPEPAYPUMMR-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-18 +N-ACETYLINDOXYL SMILE CC(=O)n1cc([O-])c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 +N-ACETYLINDOXYL InChI InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 +N-ACETYLINDOXYL InChIKey NNJXIAOPPYUVAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-ACETYLISATIN SMILE CC(=O)N1C(=O)C(=O)c2ccccc12 C10H7NO3 0 Marvin 26.1 7 2026-09-18 +N-ACETYLISATIN InChI InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 C10H7NO3 0 Marvin 26.1 7 2026-09-18 +N-ACETYLISATIN InChIKey LPGDEHBASRKTDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-ACETYLNEURAMINATE SMILE CC([O-])=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +N-ACETYLNEURAMINATE InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11?/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +N-ACETYLNEURAMINATE InChIKey SQVRNKJHWKZAKO-LUWBGTNYSA-L Marvin 26.1 7 2026-09-18 +N-ACETYLNEURAMINATE-GLYCOSIDES SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -1 Marvin 26.1 7 2026-09-18 +N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39 -2 Marvin 26.1 7 2026-09-18 +N-ACETYLPHENYLETHYLAMINE SMILE CC(O)=NCCc1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 +N-ACETYLPHENYLETHYLAMINE InChI InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) C10H13NO 0 Marvin 26.1 7 2026-09-18 +N-ACETYLPHENYLETHYLAMINE InChIKey MODKMHXGCGKTLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-ACYL-D-AMINO-ACID SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-ACYL-D-ASPARTATE SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 +N-ACYL-D-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC([*])=O)C([O-])=O C6H6NO5 -2 Marvin 26.1 7 2026-09-18 +N-ACYL-L-AMINO-ACID SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-ALPHA-ACETYLORNITHINE SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ALPHA-ACETYLORNITHINE InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 +N-ALPHA-ACETYLORNITHINE InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 +N-Ac-DON-DON-Carrier-Proteins SMILE CC(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N6O11PS 1 Marvin 26.1 7 2026-09-18 +N-Ac-L-Met-L-Lys-Membrane-Protein SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-alanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C([*])=O C10H17N2O3S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-asparaginyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-asparginyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-aspartyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C11H16N2O5S -1 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-glutaminyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C([*])=O C12H20N3O4S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-glutamyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C12H18N2O5S -1 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-isoleucyl-Protein SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C([*])=O C13H23N2O3S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-leucyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C([*])=O C13H23N2O3S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-lysyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C([*])=O C13H25N3O3S 1 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-phenylalanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C([*])=O C16H21N2O3S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-seryl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C([*])=O C10H17N2O4S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-threonyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C([*])=O C11H19N2O4S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-tryptophanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C18H22N3O3S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-tyrosinyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C16H21N2O4S 0 Marvin 26.1 7 2026-09-18 +N-Ac-L-methionyl-L-valyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C([*])=O C12H21N2O3S 0 Marvin 26.1 7 2026-09-18 +N-Ac-N-terminal-L-valine SMILE CC(C)[C@H](NC(C)=O)C([*])=O C7H12NO2 0 Marvin 26.1 7 2026-09-18 +N-Acetoxy-Arylamines SMILE CC(=O)ONc1c([*])c([*])c([*])c([*])c1[*] C8H4NO2 0 Marvin 26.1 7 2026-09-18 +N-Acetyl-2-Arylethylamines SMILE CC(=O)NCC[*] C4H8NO 0 Marvin 26.1 7 2026-09-18 +N-Acetyl-Amino-Acids SMILE CC(=O)N[C@@H]([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 +N-Acetyl-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)[C@@H](CO)OC1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +N-Acetyl-DL-Serine SMILE OCC(NC([O-])=O)C([O-])=O C4H5NO5 -2 Marvin 26.1 7 2026-09-18 +N-Acetyl-DL-Serine InChI InChI=1S/C4H7NO5/c6-1-2(3(7)8)5-4(9)10/h2,5-6H,1H2,(H,7,8)(H,9,10)/p-2 C4H5NO5 -2 Marvin 26.1 7 2026-09-18 +N-Acetyl-DL-Serine InChIKey CXTTUMKHXPLNLZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +N-Acetyl-Lipoprotein SMILE CC(=O)N[C@@H](CSC[C@H](COC([*])=O)OC([*])=O)C([*])=O C10H12NO6S 0 Marvin 26.1 7 2026-09-18 +N-Acetyl-alpha-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)C(CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +N-Acetyl-beta-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +N-Acetylarylalkylamines SMILE CC(=O)N[*] C2H4NO 0 Marvin 26.1 7 2026-09-18 +N-Acetylated-Amino-Acids SMILE CC(=O)NC([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 +N-Acyl-1-lyso-PE SMILE OC[C@H](COP([O-])(=O)OCCNC([*])=O)OC([*])=O C7H11NO8P -1 Marvin 26.1 7 2026-09-18 +N-Acyl-2-lyso-PE SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O C7H11NO8P -1 Marvin 26.1 7 2026-09-18 +N-Acyl-Amino-Acids SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-Acyl-Peptides SMILE [*][C@H](NC(=O)[C@H]([*])NC([*])=O)C([*])=O C5H4N2O3 0 Marvin 26.1 7 2026-09-18 +N-Acylated-Aliphatic-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-Acylated-Amino-Acids SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-Acylated-Aromatic-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-Acylated-N-Hydroxy-Lysine SMILE [NH3+][C@@H](CCCCN(O)C(=O)\C=C/CCCCCCCCCC[*])C([O-])=O C19H35N2O4 0 Marvin 26.1 7 2026-09-18 +N-Acylethanolamines SMILE OCCNC([*])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +N-Acylphosphatidylethanolamines SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O C8H10NO9P -1 Marvin 26.1 7 2026-09-18 +N-Acylsphingosine SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +N-Acyltaurines SMILE [O-]S(=O)(=O)CCNC([*])=O C3H5NO4S -1 Marvin 26.1 7 2026-09-18 +N-Alkylglycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +N-Alpha-Acetylated-Amino-Acids SMILE CC(=O)NC([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 +N-Alpha-Acetylated-N-terminal-Amino-Acid SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2 0 Marvin 26.1 7 2026-09-18 +N-Alpha-Methyl-L-Amino-Acids SMILE C[NH2+][C@@H]([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +N-Ara-Ethanolamine-Plasmalogen SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C28H43NO8P -1 Marvin 26.1 7 2026-09-18 +N-Arachidonoyl-1-lyso-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C26H42NO8P -1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-4-HYDROXYANTHRANILATE SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-4-HYDROXYANTHRANILATE InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-4-HYDROXYANTHRANILATE InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-BENZOYL-4-METHOXYANTHRANILATE SMILE COc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-4-METHOXYANTHRANILATE InChI InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-4-METHOXYANTHRANILATE InChIKey NZSBJWOTLHVBNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-BENZOYL-D-ARGININE SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +N-BENZOYL-D-ARGININE InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 +N-BENZOYL-D-ARGININE InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 +N-BENZOYL-D-ARGININE-4-NITROANILIDE SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O C19H23N6O4 1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-D-ARGININE-4-NITROANILIDE InChI InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C19H23N6O4 1 Marvin 26.1 7 2026-09-18 +N-BENZOYL-D-ARGININE-4-NITROANILIDE InChIKey RKDYKIHMFYAPMZ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +N-BROMOSUCCINIMIDE SMILE BrN1C(=O)CCC1=O C4H4BrNO2 0 Marvin 26.1 7 2026-09-18 +N-BROMOSUCCINIMIDE InChI InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 C4H4BrNO2 0 Marvin 26.1 7 2026-09-18 +N-BROMOSUCCINIMIDE InChIKey PCLIMKBDDGJMGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-BUTYLATE SMILE CCSC(=O)N(CC(C)C)CC(C)C C11H23NOS 0 Marvin 26.1 7 2026-09-18 +N-BUTYLATE InChI InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 C11H23NOS 0 Marvin 26.1 7 2026-09-18 +N-BUTYLATE InChIKey BMTAFVWTTFSTOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-CARBAMOYL-D-PHENYLGLYCINE SMILE [O-]C(=O)CN(C([O-])=[NH2+])c1ccccc1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYL-D-PHENYLGLYCINE InChI InChI=1S/C9H10N2O3/c10-9(14)11(6-8(12)13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,14)(H,12,13)/p-1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYL-D-PHENYLGLYCINE InChIKey RKYHFLJACVNDIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE SMILE Oc1ccc(cc1)[C@@H](NC([O-])=[NH2+])C([O-])=O C9H9N2O4 -1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE InChI InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/p-1/t7-/m1/s1 C9H9N2O4 -1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE InChIKey GSHIDXLOTQDUAV-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +N-CARBAMOYLCADAVERINE SMILE [NH3+]CCCCCNC([O-])=[NH2+] C6H16N3O 1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYLCADAVERINE InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5-9-6(8)10/h1-5,7H2,(H3,8,9,10)/p+1 C6H16N3O 1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYLCADAVERINE InChIKey BBIWNJLSQRLGTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +N-CARBAMOYLDIAMINOPROPANE SMILE [NH3+]CCCNC([O-])=[NH2+] C4H12N3O 1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYLDIAMINOPROPANE InChI InChI=1S/C4H11N3O/c5-2-1-3-7-4(6)8/h1-3,5H2,(H3,6,7,8)/p+1 C4H12N3O 1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYLDIAMINOPROPANE InChIKey MXURTTXZWPAHAH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +N-CARBAMOYLGLYCINE SMILE [O-]C(=O)CNC([O-])=[NH2+] C3H5N2O3 -1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYLGLYCINE InChI InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)/p-1 C3H5N2O3 -1 Marvin 26.1 7 2026-09-18 +N-CARBAMOYLGLYCINE InChIKey KZVRXPPUJQRGFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-CARBAMYL-L-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC([O-])=[NH2+])C([O-])=O C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 +N-CARBAMYL-L-GLUTAMATE InChI InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 +N-CARBAMYL-L-GLUTAMATE InChIKey LCQLHJZYVOQKHU-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +N-CYCLOHEXYLFORMAMIDE SMILE [O-]C=NC1CCCCC1 C7H12NO -1 Marvin 26.1 7 2026-09-18 +N-CYCLOHEXYLFORMAMIDE InChI InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/p-1 C7H12NO -1 Marvin 26.1 7 2026-09-18 +N-CYCLOHEXYLFORMAMIDE InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-Carbamoyl-D-Amino-Acids SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 +N-Carbamoyl-L-Amino-Acids SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 +N-DELTA-PHOSPHONOACETYL-L-ORNITHINE SMILE [NH3+]C(CCCN=C([O-])CP(O)([O-])=O)C([O-])=O C7H13N2O6P -2 Marvin 26.1 7 2026-09-18 +N-DELTA-PHOSPHONOACETYL-L-ORNITHINE InChI InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p-2 C7H13N2O6P -2 Marvin 26.1 7 2026-09-18 +N-DELTA-PHOSPHONOACETYL-L-ORNITHINE InChIKey FCIHAQFHXJOLIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +N-DESULFOHEPARIN SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C12H17NO17S2 -2 Marvin 26.1 7 2026-09-18 +N-EE-PIPEROYL-PIPERIDINE SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 +N-EE-PIPEROYL-PIPERIDINE InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C17H19NO3 0 Marvin 26.1 7 2026-09-18 +N-EE-PIPEROYL-PIPERIDINE InChIKey MXXWOMGUGJBKIW-YPCIICBESA-N Marvin 26.1 7 2026-09-18 +N-ETHYLMALEIMIDE SMILE CCN1C(=O)C=CC1=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 +N-ETHYLMALEIMIDE InChI InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 C6H7NO2 0 Marvin 26.1 7 2026-09-18 +N-ETHYLMALEIMIDE InChIKey HDFGOPSGAURCEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-FERULOYLGLYCINE SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-18 +N-FERULOYLGLYCINE InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-18 +N-FERULOYLGLYCINE InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-18 +N-FORMIMINO-GLYCINE SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +N-FORMIMINO-GLYCINE InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 +N-FORMIMINO-GLYCINE InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-FORMIMINO-L-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 +N-FORMIMINO-L-GLUTAMATE InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 +N-FORMIMINO-L-GLUTAMATE InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 +N-FORMYL-N-HYDROXY-AMINOACETATE SMILE ON(CC([O-])=O)C=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +N-FORMYL-N-HYDROXY-AMINOACETATE InChI InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 +N-FORMYL-N-HYDROXY-AMINOACETATE InChIKey URJHVPKUWOUENU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-FORMYLANTHRANILATE SMILE [O-]C=[NH+]c1ccccc1C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +N-FORMYLANTHRANILATE InChI InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 +N-FORMYLANTHRANILATE InChIKey LLLPDUXGHXIXIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-FORMYLKYNURENINE SMILE [NH3+][C@@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +N-FORMYLKYNURENINE InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-18 +N-FORMYLKYNURENINE InChIKey BYHJHXPTQMMKCA-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +N-FORMYLMETHIONINE SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 Marvin 26.1 7 2026-09-18 +N-FORMYLMETHIONINE InChI InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t5-/m0/s1 C6H9NO3S -2 Marvin 26.1 7 2026-09-18 +N-FORMYLMETHIONINE InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +N-FormylMethionyl-Peptides SMILE CSCCC(NC=O)C([*])=O C6H10NO2S 0 Marvin 26.1 7 2026-09-18 +N-Glucosaminyl-AHBA-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])c1 C27H43N5O14PS 1 Marvin 26.1 7 2026-09-18 +N-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C12H19N3O7 1 Marvin 26.1 7 2026-09-18 +N-Glycoprotein-M-voltae SMILE C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](NC(=O)CC([NH2+][*])C([*])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C([O-])=O C34H50N7O21 -1 Marvin 26.1 7 2026-09-18 +N-HYDROXY-2-ACETAMIDOFLUORENE SMILE CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1 C15H13NO2 0 Marvin 26.1 7 2026-09-18 +N-HYDROXY-2-ACETAMIDOFLUORENE InChI InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 C15H13NO2 0 Marvin 26.1 7 2026-09-18 +N-HYDROXY-2-ACETAMIDOFLUORENE InChIKey SOKUIEGXJHVFDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-HYDROXY-4-ACETYLAMINONBIPHENYL SMILE CC(=O)N(O)c1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +N-HYDROXY-4-ACETYLAMINONBIPHENYL InChI InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-18 +N-HYDROXY-4-ACETYLAMINONBIPHENYL InChIKey UNHSJQXRZCIATF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-HYDROXY-4-AMINOBIPHENYL SMILE ONc1ccc(cc1)-c1ccccc1 C12H11NO 0 Marvin 26.1 7 2026-09-18 +N-HYDROXY-4-AMINOBIPHENYL InChI InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H C12H11NO 0 Marvin 26.1 7 2026-09-18 +N-HYDROXY-4-AMINOBIPHENYL InChIKey MYVLYOJYVMLSFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-HYDROXYL-TRYPTAMINE SMILE ONCCc1c[nH]c2ccccc12 C10H12N2O 0 Marvin 26.1 7 2026-09-18 +N-HYDROXYL-TRYPTAMINE InChI InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2 C10H12N2O 0 Marvin 26.1 7 2026-09-18 +N-HYDROXYL-TRYPTAMINE InChIKey SNIXRMIHFOIVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-HYDROXYMETHYLUREA SMILE OCNC([O-])=[NH2+] C2H6N2O2 0 Marvin 26.1 7 2026-09-18 +N-HYDROXYMETHYLUREA InChI InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C2H6N2O2 0 Marvin 26.1 7 2026-09-18 +N-HYDROXYMETHYLUREA InChIKey VGGLHLAESQEWCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-Hydroxy-Arylamines SMILE ONc1c([*])c([*])c([*])c([*])c1[*] C6H2NO 0 Marvin 26.1 7 2026-09-18 +N-ISOPROPYLAMMELIDE SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 +N-ISOPROPYLAMMELIDE InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 +N-ISOPROPYLAMMELIDE InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-Linoleoyl-1-lyso-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H42NO8P -1 Marvin 26.1 7 2026-09-18 +N-Linoleoyl-2-lyso-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H42NO8P -1 Marvin 26.1 7 2026-09-18 +N-Linoleoyl-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H41NO9P -1 Marvin 26.1 7 2026-09-18 +N-METHYL-HISTAMINE SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-18 +N-METHYL-HISTAMINE InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 +N-METHYL-HISTAMINE InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +N-METHYL-N-CARBAMOYL-D-ALANINE SMILE CC(N(C)C([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +N-METHYL-N-CARBAMOYL-D-ALANINE InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)7(2)5(6)10/h3H,1-2H3,(H2,6,10)(H,8,9)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 +N-METHYL-N-CARBAMOYL-D-ALANINE InChIKey PSXXKGJXVFZKFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-18 +N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-18 +N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +N-METHYLANILINE SMILE CNc1ccccc1 C7H9N 0 Marvin 26.1 7 2026-09-18 +N-METHYLANILINE InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 C7H9N 0 Marvin 26.1 7 2026-09-18 +N-METHYLANILINE InChIKey AFBPFSWMIHJQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-METHYLANTHRANILOYL-COA SMILE CNc1ccccc1C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +N-METHYLANTHRANILOYL-COA InChI InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +N-METHYLANTHRANILOYL-COA InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 +N-METHYLARGININE SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +N-METHYLARGININE InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 +N-METHYLARGININE InChIKey NTNWOCRCBQPEKQ-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 +N-METHYLHEXANAMIDE SMILE CCCCCC([O-])=[NH+]C C7H15NO 0 Marvin 26.1 7 2026-09-18 +N-METHYLHEXANAMIDE InChI InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) C7H15NO 0 Marvin 26.1 7 2026-09-18 +N-METHYLHEXANAMIDE InChIKey RSPBQSYWXAROOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-METHYLHYDANTOIN SMILE CN1CC([O-])=NC1=O C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +N-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 +N-METHYLHYDANTOIN InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-METHYLHYDROXYLAMINE SMILE CNO CH5NO 0 Marvin 26.1 7 2026-09-18 +N-METHYLHYDROXYLAMINE InChI InChI=1S/CH5NO/c1-2-3/h2-3H,1H3 CH5NO 0 Marvin 26.1 7 2026-09-18 +N-METHYLHYDROXYLAMINE InChIKey CPQCSJYYDADLCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-METHYLPHENYLETHANOLAMINE SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +N-METHYLPHENYLETHANOLAMINE InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 +N-METHYLPHENYLETHANOLAMINE InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +N-METHYLTRYPTOPHAN SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +N-METHYLTRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 +N-METHYLTRYPTOPHAN InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 +N-Malonyl-L-Cysteine-S-Conjugate SMILE [O-]C(=O)CC(=O)N[C@@H](CS[*])C([O-])=O C6H6NO5S -2 Marvin 26.1 7 2026-09-18 +N-Methyl-D-Amino-Acids SMILE C[NH2+][C@H]([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +N-Methyl-L-Amino-Acids SMILE C[NH2+][C@@H]([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +N-Methyl-Ornithine-Lipid SMILE C[NH2+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C12H20N2O5 0 Marvin 26.1 7 2026-09-18 +N-N-di23-DHB-Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O C34H46N5O15PS 0 Marvin 26.1 7 2026-09-18 +N-NITROARGININE SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[N+]([O-])=O)C([O-])=O C6H14N5O4 1 Marvin 26.1 7 2026-09-18 +N-NITROARGININE InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1 C6H14N5O4 1 Marvin 26.1 7 2026-09-18 +N-NITROARGININE InChIKey MRAUNPAHJZDYCK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +N-O-Diacylethanolamine SMILE [*]C(=O)NCCOC([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +N-Oleoyl-1-lyso-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H44NO8P -1 Marvin 26.1 7 2026-09-18 +N-Oleoyl-2-lyso-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H44NO8P -1 Marvin 26.1 7 2026-09-18 +N-Oleoyl-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H43NO9P -1 Marvin 26.1 7 2026-09-18 +N-PANTOTHENOYL-CYSTEINE SMILE CC(C)(CO)C(O)C([O-])=NCCC([O-])=NC(CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +N-PANTOTHENOYL-CYSTEINE InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3 C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 +N-PANTOTHENOYL-CYSTEINE InChIKey QSYCTARXWYLMOF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 +N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 +N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +N-PHOSPHOLOMBRICINE SMILE [NH3+][C@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +N-PHOSPHOLOMBRICINE InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 +N-PHOSPHOLOMBRICINE InChIKey QOYUHKALUMVCHB-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 +N-PRENYLAGMATINE SMILE CC(C)=CCNC(=[NH2+])NCCCC[NH3+] C10H24N4 2 Marvin 26.1 7 2026-09-18 +N-PRENYLAGMATINE InChI InChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/p+2 C10H24N4 2 Marvin 26.1 7 2026-09-18 +N-PRENYLAGMATINE InChIKey VACJHYSOFQSYAC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +N-Palmitoyl-1-lyso-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C22H42NO8P -1 Marvin 26.1 7 2026-09-18 +N-Palmitoyl-2-lyso-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C22H42NO8P -1 Marvin 26.1 7 2026-09-18 +N-Palmitoyl-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C23H41NO9P -1 Marvin 26.1 7 2026-09-18 +N-QUINOLIN-8-YLMETHANESULFONAMI SMILE CS(=O)(=O)[N-]c1cccc2cccnc12 C10H9N2O2S -1 Marvin 26.1 7 2026-09-18 +N-QUINOLIN-8-YLMETHANESULFONAMI InChI InChI=1S/C10H9N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3/q-1 C10H9N2O2S -1 Marvin 26.1 7 2026-09-18 +N-QUINOLIN-8-YLMETHANESULFONAMI InChIKey AGIBKJXABOWWIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N-SUCCINYL-2-AMINO-6-KETOPIMELATE SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-18 +N-SUCCINYL-2-AMINO-6-KETOPIMELATE InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-18 +N-SUCCINYL-2-AMINO-6-KETOPIMELATE InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-18 +N-SUCCINYLLL-2-6-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 +N-SUCCINYLLL-2-6-DIAMINOPIMELATE InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 +N-SUCCINYLLL-2-6-DIAMINOPIMELATE InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +N-SULFOHEPARITIN SMILE O[C@@H]1[C@@H](NS([O-])(=O)=O)[C@@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C12H15NO20S3 -4 Marvin 26.1 7 2026-09-18 +N-Stearoyl-1-lyso-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H46NO8P -1 Marvin 26.1 7 2026-09-18 +N-Stearoyl-2-lyso-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H46NO8P -1 Marvin 26.1 7 2026-09-18 +N-Substituted-Amino-Acids SMILE [O-]C(=O)C([*])[NH2+][*] C2H3NO2 0 Marvin 26.1 7 2026-09-18 +N-Substituted-Aminoacyl-tRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)C([*])[NH2+][*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H37N12O22P3 -1 Marvin 26.1 7 2026-09-18 +N-TETRADECANOYLGLYCYL-PEPTIDE SMILE CCCCCCCCCCCCCC(=O)C(N)C(=O)NC([*])C([O-])=O C18H32N2O4 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-Perosamine SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-Perosamine InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7+,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-Perosamine InChIKey LMIZXKMXHCOVTQ-PDMHJPEASA-M Marvin 26.1 7 2026-09-18 +N-acetyl-D-galactosamine SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-galactosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-galactosamine InChIKey OVRNDRQMDRJTHS-KEWYIRBNSA-M Marvin 26.1 7 2026-09-18 +N-acetyl-D-glucosamine SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-glucosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-glucosamine InChIKey OVRNDRQMDRJTHS-RTRLPJTCSA-M Marvin 26.1 7 2026-09-18 +N-acetyl-D-hexosamines SMILE CC([O-])=NC1C(O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-hexosamines InChIKey OVRNDRQMDRJTHS-BKJPEWSUSA-M Marvin 26.1 7 2026-09-18 +N-acetyl-D-mannosamine SMILE CC([O-])=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-mannosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-D-mannosamine InChIKey OVRNDRQMDRJTHS-ZTVVOAFPSA-M Marvin 26.1 7 2026-09-18 +N-acetyl-a-D-glucosaminyl-glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +N-acetyl-a-D-hexosamine-1-phosphates SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-acetyl-a-D-hexosamine-1-phosphates InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 +N-acetyl-a-D-hexosamine-1-phosphates InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-18 +N-acetyl-alpha-D-hexosamines SMILE CC([O-])=NC1[C@@H](O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-alpha-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8+/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-alpha-D-hexosamines InChIKey OVRNDRQMDRJTHS-HOJWEIHESA-M Marvin 26.1 7 2026-09-18 +N-acetyl-beta-D-hexosamines SMILE CC([O-])=NC1[C@H](O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-beta-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +N-acetyl-beta-D-hexosamines InChIKey OVRNDRQMDRJTHS-YVKWHVBHSA-M Marvin 26.1 7 2026-09-18 +N-acyl-sphingosylphosphorylcholine SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H48N2O6P 0 Marvin 26.1 7 2026-09-18 +N-alpha-Acylated-L-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 +N-arachidonoyl-2-lyso-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C26H42NO8P -1 Marvin 26.1 7 2026-09-18 +N-arachidonoyl-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H41NO9P -1 Marvin 26.1 7 2026-09-18 +N-demethylansamitocins SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(NC(=O)C[C@H](OC([*])=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2 C28H34ClN2O9 0 Marvin 26.1 7 2026-09-18 +N-desmethyl-pyochelin-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CS[C@@H](N1)[C@H]1CSC(=N1)c1ccccc1O C27H38N5O10PS3 0 Marvin 26.1 7 2026-09-18 +N-fatty-acyl-N-hydroxy-L-lysine-MbtE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCN(O)C(=O)\C=C/CCCCCCCCCC[*] C33H60N5O11PS 1 Marvin 26.1 7 2026-09-18 +N-formyl-D-perosamine SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +N-formyl-D-perosamine InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7?/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 +N-formyl-D-perosamine InChIKey KAJHPVUZWACAHM-BWSJPXOBSA-M Marvin 26.1 7 2026-09-18 +N-formyl-L-methionyl-tRNAfmet SMILE CSCC[C@H](NC=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C34H44N12O23P3S -2 Marvin 26.1 7 2026-09-18 +N-glycolyl-D-mannosamine SMILE OC[C@H]1OC(O)[C@@H](N=C([O-])CO)[C@@H](O)[C@@H]1O C8H14NO7 -1 Marvin 26.1 7 2026-09-18 +N-glycolyl-D-mannosamine InChI InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/p-1/t3-,5+,6-,7-,8?/m1/s1 C8H14NO7 -1 Marvin 26.1 7 2026-09-18 +N-glycolyl-D-mannosamine InChIKey KSWRTSFNOKOHBE-YLRIPHBZSA-M Marvin 26.1 7 2026-09-18 +N-homo-methionine SMILE CS[*]CC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 +N-hydroxy-L-lysyl-MbtF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCNO C20H39N5O10PS 1 Marvin 26.1 7 2026-09-18 +N-hydroxy-n-homo-methionine SMILE CS[*]CC[C@H](NO)C([O-])=O C5H10NO3S -1 Marvin 26.1 7 2026-09-18 +N-hydroxylated-Amino-Acids SMILE O[NH2+]C([*])C([O-])=O C2H4NO3 0 Marvin 26.1 7 2026-09-18 +N-methyl-DL-aspartate SMILE C[NH2+]C(CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +N-methyl-DL-aspartate InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 +N-methyl-DL-aspartate InChIKey HOKKHZGPKSLGJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +N-methyl-N-terminal-APS-PK-protein SMILE C[NH2+][C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H28N4O3 2 Marvin 26.1 7 2026-09-18 +N-methyl-Phe-Type-IV-Prepillins SMILE C[NH2+][C@@H](Cc1ccccc1)C([*])=O C10H13NO 1 Marvin 26.1 7 2026-09-18 +N-methyl-carbamate-esters SMILE CNC(=O)O[*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +N-methyl-terminal-PPK SMILE C[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H31N4O3 2 Marvin 26.1 7 2026-09-18 +N-methyl-terminal-XPK SMILE C[NH2+][C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H28N4O3 2 Marvin 26.1 7 2026-09-18 +N-methylated-Amino-Acids SMILE C[NH2+]C([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 +N-myristoyl-lysine-in-protein SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C20H39N2O2 1 Marvin 26.1 7 2026-09-18 +N-palmitoylglycoproteins SMILE CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H43N2O2 1 Marvin 26.1 7 2026-09-18 +N-pentasaccharide-protein-H-volcanii SMILE CO[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C35H50N2O30 -2 Marvin 26.1 7 2026-09-18 +N-stearoyl-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H45NO9P -1 Marvin 26.1 7 2026-09-18 +N-sulfo-D-glucosamine SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-18 +N-sulfo-D-glucosamine InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-18 +N-sulfo-D-glucosamine InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 +N-terminal-APS-PK-protein SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[*])C([*])=O C14H26N4O3 2 Marvin 26.1 7 2026-09-18 +N-terminal-Amino-Acids SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-Proline SMILE [*]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-Serine SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-Serine-Histone-H2A SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-Serine-Histone-H4 SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-alanine-sulfenate SMILE [NH3+][C@@H](CSO)C([*])=O C3H7NO2S 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-cysteine SMILE [NH3+][C@@H](CS)C([*])=O C3H7NOS 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-cysteine-sulfinate SMILE [NH3+][C@@H](CS([O-])=O)C([*])=O C3H6NO3S 0 Marvin 26.1 7 2026-09-18 +N-terminal-L-cysteine-sulfonate SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([*])=O C3H6NO4S 0 Marvin 26.1 7 2026-09-18 +N-terminal-L-leucyl-L-aspartyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H17N2O4 0 Marvin 26.1 7 2026-09-18 +N-terminal-L-leucyl-L-glutamyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H19N2O4 0 Marvin 26.1 7 2026-09-18 +N-terminal-L-phenylalanine SMILE [NH3+][C@@H](Cc1ccccc1)C([*])=O C9H11NO 1 Marvin 26.1 7 2026-09-18 +N-terminal-L-valine SMILE CC(C)[C@H]([NH3+])C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 +N-terminal-Met-Tubulin SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-L-Serine SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-L-Serine-Histone-2A SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-L-Serine-Histone-4 SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-L-cysteine SMILE CC(=O)N[C@@H](CS)C([*])=O C5H8NO2S 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-L-methionyl-Protein SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2S 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-Ac-glycine SMILE CC(=O)NCC([*])=O C4H6NO2 0 Marvin 26.1 7 2026-09-18 +N-terminal-N-alpha-acetyl-L-amino-acid SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2 0 Marvin 26.1 7 2026-09-18 +N-terminal-NAc-L-methionyl-Tubulin SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2S 0 Marvin 26.1 7 2026-09-18 +N-terminal-PPK SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C([*])=O C16H29N4O3 2 Marvin 26.1 7 2026-09-18 +N-terminal-XPK SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[*])C([*])=O C14H26N4O3 2 Marvin 26.1 7 2026-09-18 +N-terminal-asparagine SMILE NC(=O)C[C@H]([NH3+])C([*])=O C4H8N2O2 1 Marvin 26.1 7 2026-09-18 +N-terminal-glycine SMILE [NH3+]CC([*])=O C2H5NO 1 Marvin 26.1 7 2026-09-18 +N-terminal-specific-UCP-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +N-terminal-ubiquitinyl-proteins SMILE [*][NH2+]CC(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +N-tetrasaccharide-protein-H-volcanii SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C29H40N2O25 -2 Marvin 26.1 7 2026-09-18 +N1-ACETYLSPERMINE SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-18 +N1-ACETYLSPERMINE InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-18 +N1-ACETYLSPERMINE InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +N1-ETHYLADENINE-IN-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2 -1 Marvin 26.1 7 2026-09-18 +N1-METHYLADENINE SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-18 +N1-METHYLADENINE InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 +N1-METHYLADENINE InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +N1-METHYLADENINE-RNA SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +N1-MeAdenine57-MeAdenine58-tRNAs SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=CN(C)C4=[NH2+])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C22H28N10O16P3 -1 Marvin 26.1 7 2026-09-18 +N1-Methyl-N3-aminocarboxypropyl-pseudoU-rRNAs SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O14P2 -2 Marvin 26.1 7 2026-09-18 +N1-Methyladenine-containing-rRNAs SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +N1-Methylguanine-containing-23S-rRNAs SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +N1-Methylguanine-containing-rRNAs SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +N1-methylguanine2535-in-23S-rRNA SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +N1-methylpseudouridine-in-rRNA SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +N2-8-dimethyladenine-containing-rRNAs SMILE Cc1nc2c(N)[nH+]c(C)nc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H16N5O10P2 -1 Marvin 26.1 7 2026-09-18 +N2-ACETYL-ALPHA-AMIN SMILE CC([O-])=N[C@@H](CCCC([O-])=O)C([O-])=O C8H10NO5 -3 Marvin 26.1 7 2026-09-18 +N2-ACETYL-ALPHA-AMIN InChI InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t6-/m0/s1 C8H10NO5 -3 Marvin 26.1 7 2026-09-18 +N2-ACETYL-ALPHA-AMIN InChIKey FTTGAAZKBNZDCZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 +N2-ACETYLGENTAMICIN-C1A SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-18 +N2-ACETYLGENTAMICIN-C1A InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-18 +N2-ACETYLGENTAMICIN-C1A InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-18 +N2-MALONYL-D-TRYPTOPHAN SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +N2-MALONYL-D-TRYPTOPHAN InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 +N2-MALONYL-D-TRYPTOPHAN InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-18 +N2-MethylGuanines-containing-23SrRNAs SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +N2-Methyladenine-containing-rRNAs SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +N2-Methylguanine-containing-16SrRNAs SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +N2-SUCCINYLGLUTAMATE SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-18 +N2-SUCCINYLGLUTAMATE InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-18 +N2-SUCCINYLGLUTAMATE InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 +N2-SUCCINYLORNITHINE SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +N2-SUCCINYLORNITHINE InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 +N2-SUCCINYLORNITHINE InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-18 +N2ACETYL-ALPHA-NP SMILE CC([O-])=N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O C8H10NO8P -4 Marvin 26.1 7 2026-09-18 +N2ACETYL-ALPHA-NP InChI InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-4/t6-/m0/s1 C8H10NO8P -4 Marvin 26.1 7 2026-09-18 +N2ACETYL-ALPHA-NP InChIKey ZSQUJRWIOUMROC-LURJTMIESA-J Marvin 26.1 7 2026-09-18 +N3-ACETYLGENTAMICIN-C SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](CC[C@H]3[NH3+])C([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C21H43N5O8 4 Marvin 26.1 7 2026-09-18 +N3-Acetal-deoxystreptamine-antib SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])C(O[*])[C@@H](O)C1O[*] C8H15N2O4 1 Marvin 26.1 7 2026-09-18 +N3-METHYLCYTOSINE SMILE CN1C(=O)NC=CC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-18 +N3-METHYLCYTOSINE InChI InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3,6H,1H3,(H,7,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-18 +N3-METHYLCYTOSINE InChIKey VLNNGKYCLXDFNC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +N3-METHYLCYTOSINE-RNA SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 +N3-Methylated-pseudoU-containing-rRNAs SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +N3-Methylcytosine-32-tRNA-Sers SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 +N3-Methylcytosine-32-tRNA-Thr SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 +N3-Methyluracil-containing-rRNAs SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +N3-O-disulfo-D-glucosamine SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 +N3-O-disulfo-D-glucosamine InChI InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 +N3-O-disulfo-D-glucosamine InChIKey AJBMJMMLWNUEAC-IVMDWMLBSA-L Marvin 26.1 7 2026-09-18 +N3-OXALYL-L-23-DIAMINOPROPANOATE SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-18 +N3-OXALYL-L-23-DIAMINOPROPANOATE InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-18 +N3-OXALYL-L-23-DIAMINOPROPANOATE InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +N3-fumaramoyl-DAP-DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CNC(=O)\C=C\C(N)=O C21H36N6O11PS 1 Marvin 26.1 7 2026-09-18 +N4-Methylcytosine-Containing-rRNAs SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](N=C([O-])CC([NH3+])C([O-])=O)[C@H](N=C(C)[O-])[C@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C54H85N6O38 -5 Marvin 26.1 7 2026-09-18 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 InChI InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/p-5/t17?,18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47-,49+,50+,51+,52+,53+,54-/m1/s1 C54H85N6O38 -5 Marvin 26.1 7 2026-09-18 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 InChIKey UPORYLBXQJDYFC-ICWZTDRPSA-I Marvin 26.1 7 2026-09-18 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F SMILE 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InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-18 +N6-ACETYLKANAMYCIN-B InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-18 +N6-Alkylaminopurine SMILE [*]Nc1[nH+]cnc2[nH]cnc12 C5H5N5 1 Marvin 26.1 7 2026-09-18 +N6-Alkylaminopurine-glucoside SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 C11H14N5O5 0 Marvin 26.1 7 2026-09-18 +N6-L-threonylcarbamoyladenine37-tRNAs SMILE C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O)C([O-])=O C15H17N6O14P2 -3 Marvin 26.1 7 2026-09-18 +N6-Methyladenine-U6-snRNA SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +N6-Methyladenine-containing-mRNAs SMILE 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FKNQFGJONOIPTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NA2SO4 SMILE [Na+].[Na+].[O-]S([O-])(=O)=O Na2O4S 0 Marvin 26.1 7 2026-09-18 +NA2SO4 InChI InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 Na2O4S 0 Marvin 26.1 7 2026-09-18 +NA2SO4 InChIKey PMZURENOXWZQFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +NACL SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-18 +NACL InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-18 +NACL InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +NACMUR SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H17NO8 -2 Marvin 26.1 7 2026-09-18 +NACMUR InChI InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-2/t4-,6-,7-,8-,9-,11?/m1/s1 C11H17NO8 -2 Marvin 26.1 7 2026-09-18 +NACMUR InChIKey MNLRQHMNZILYPY-MKFCKLDKSA-L Marvin 26.1 7 2026-09-18 +NAD SMILE 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InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 +NADH InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 +NADH-P-OR-NOP SMILE NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C21H26N7O14P2 -2 Marvin 26.1 7 2026-09-18 +NADHX SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CCC2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +NADHX InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 +NADHX InChIKey IDBZKGQRLBFUFQ-SYZDXSIJSA-L Marvin 26.1 7 2026-09-18 +NADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +NADP InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 +NADP InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 +NADPH SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +NADPH InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 +NADPH InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-18 +NADPHX SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CCC2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +NADPHX InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 +NADPHX InChIKey SZKXTJUOKARGIY-SYZDXSIJSA-J Marvin 26.1 7 2026-09-18 +NAIR SMILE Nc1c(ncn1[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1O)[N+]([O-])=O C7H9N4O9P -2 Marvin 26.1 7 2026-09-18 +NAIR InChI InChI=1S/C7H11N4O9P/c8-4-5(11(14)15)9-1-10(4)6-2(12)3(13)7(19-6)20-21(16,17)18/h1-3,6-7,12-13H,8H2,(H2,16,17,18)/p-2/t2-,3+,6-,7-/m1/s1 C7H9N4O9P -2 Marvin 26.1 7 2026-09-18 +NAIR InChIKey LXAVGGKBOLEOJT-QEOZKPFWSA-L Marvin 26.1 7 2026-09-18 +NALPHA-GAMMA-L-GLUTAMYLHISTAMINE SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +NALPHA-GAMMA-L-GLUTAMYLHISTAMINE InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 +NALPHA-GAMMA-L-GLUTAMYLHISTAMINE InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +NALPHANALPHA-DIMETHYL-L-HISTIDINE SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-18 +NALPHANALPHA-DIMETHYL-L-HISTIDINE InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-18 +NALPHANALPHA-DIMETHYL-L-HISTIDINE InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +NALPHANALPHANALPHA-TRIMETHYL-L-H SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-18 +NALPHANALPHANALPHA-TRIMETHYL-L-H InChI InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C9H15N3O2 0 Marvin 26.1 7 2026-09-18 +NALPHANALPHANALPHA-TRIMETHYL-L-H InChIKey GPPYTCRVKHULJH-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +NAPHTHALENE SMILE c1ccc2ccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-18 +NAPHTHALENE InChI InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-18 +NAPHTHALENE InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NAPHTHALENE-12-DIOL SMILE Oc1ccc2ccccc2c1O C10H8O2 0 Marvin 26.1 7 2026-09-18 +NAPHTHALENE-12-DIOL InChI InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 +NAPHTHALENE-12-DIOL InChIKey NXPPAOGUKPJVDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NAPHTHOL SMILE Oc1cccc2ccccc12 C10H8O 0 Marvin 26.1 7 2026-09-18 +NAPHTHOL InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 +NAPHTHOL InChIKey KJCVRFUGPWSIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NARINGENIN-7-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O10 0 Marvin 26.1 7 2026-09-18 +NARINGENIN-7-O-BETA-D-GLUCOSIDE InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 C21H22O10 0 Marvin 26.1 7 2026-09-18 +NARINGENIN-7-O-BETA-D-GLUCOSIDE InChIKey DLIKSSGEMUFQOK-SFTVRKLSSA-N Marvin 26.1 7 2026-09-18 +NARINGENIN-CMPD SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +NARINGENIN-CMPD InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +NARINGENIN-CMPD InChIKey FTVWIRXFELQLPI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +NARINGIN SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H32O14 0 Marvin 26.1 7 2026-09-18 +NARINGIN InChI InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O14 0 Marvin 26.1 7 2026-09-18 +NARINGIN InChIKey DFPMSGMNTNDNHN-ZPHOTFPESA-N Marvin 26.1 7 2026-09-18 +NAc-DDD-Actin SMILE CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C14H15N3O10 -3 Marvin 26.1 7 2026-09-18 +NAc-EEE-Actin SMILE CC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C17H21N3O10 -3 Marvin 26.1 7 2026-09-18 +NAc-Glc-Man-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[*][*])[C@H]1O C20H34NO16 0 Marvin 26.1 7 2026-09-18 +NAc-glucosaminyl-b-D-mannosyl-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]1CO C17H28N2O12 1 Marvin 26.1 7 2026-09-18 +NAcMur-4Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C91H147N7O25P2 -3 Marvin 26.1 7 2026-09-18 +NAcMur-5Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2 -3 Marvin 26.1 7 2026-09-18 +NAcMur-Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2 -3 Marvin 26.1 7 2026-09-18 +NAcMur-Peptide-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C31H50N7O15 -1 Marvin 26.1 7 2026-09-18 +NAcMur-Peptide-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2 -3 Marvin 26.1 7 2026-09-18 +NBS2 SMILE S.S.[Nb] NbS2 0 Marvin 26.1 7 2026-09-18 +NBS2 InChI InChI=1S/Nb.2H2S/h;2*1H2 NbS2 0 Marvin 26.1 7 2026-09-18 +NBS2 InChIKey HKLJMLKZFOUJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NCCS SMILE CC1C(CC2N=C(C=O)C(C)=C2CC[*])=NC2=C1C(=O)C(C2C1=NC(CC2NC(=O)C([*])=C2C)=C(C)[C@@H]1CCC([O-])=O)C(=O)O[*] C32H32N4O7 -1 Marvin 26.1 7 2026-09-18 +NDP-26-dideoxy-D-threo-4-hexulose SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H16O12P2 -2 Marvin 26.1 7 2026-09-18 +NDP-26-dideoxy-L-erythro-4-hexulose SMILE C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H16O12P2 -2 Marvin 26.1 7 2026-09-18 +NDP-34-didehydro-26-dideoxy-D-glucose SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H14O12P2 -2 Marvin 26.1 7 2026-09-18 +NDP-4-dehydro-26-dideoxy-D-glucose SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)C=C(O)C1=O C11H14O12P2 -2 Marvin 26.1 7 2026-09-18 +NDP-4-dehydro-6-deoxy-D-glucose SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)C1=O C11H16O13P2 -2 Marvin 26.1 7 2026-09-18 +NDP-HEXOSE SMILE OCC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)C(O)C(O)C1O C11H18O14P2 -2 Marvin 26.1 7 2026-09-18 +NDP-L-digitoxose SMILE C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H18O12P2 -2 Marvin 26.1 7 2026-09-18 +NDP-alpha-D-glucoses SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O14P2 -2 Marvin 26.1 7 2026-09-18 +NDP-glucoses SMILE OC[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O14P2 -2 Marvin 26.1 7 2026-09-18 +NEDD8-Activating-Enzyme-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +NEDD8-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +NEDD8-conjugating-proteins-E2-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +NEOKESTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 +NEOKESTOSE InChI InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 +NEOKESTOSE InChIKey HQFMTRMPFIZQJF-OESPXIITSA-N Marvin 26.1 7 2026-09-18 +NEUROSPORENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-18 +NEUROSPORENE InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H58 0 Marvin 26.1 7 2026-09-18 +NEUROSPORENE InChIKey ATCICVFRSJQYDV-XILUKMICSA-N Marvin 26.1 7 2026-09-18 +NH42SO4 SMILE [NH4+].[NH4+].[O-]S([O-])(=O)=O H8N2O4S 0 Marvin 26.1 7 2026-09-18 +NH42SO4 InChI InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4) H8N2O4S 0 Marvin 26.1 7 2026-09-18 +NH42SO4 InChIKey BFNBIHQBYMNNAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NH4CL SMILE [NH4+]~[Cl-] ClN 0 Marvin 26.1 7 2026-09-18 +NH4OH SMILE [NH4+].O H6NO 1 Marvin 26.1 7 2026-09-18 +NH4OH InChI InChI=1S/H3N.H2O/h1H3;1H2/p+1 H6NO 1 Marvin 26.1 7 2026-09-18 +NH4OH InChIKey VHUUQVKOLVNVRT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +NI+2 SMILE [Ni++] Ni 2 Marvin 26.1 7 2026-09-18 +NI+2 InChI InChI=1S/Ni/q+2 Ni 2 Marvin 26.1 7 2026-09-18 +NI+2 InChIKey VEQPNABPJHWNSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NIACINAMIDE SMILE OC(=N)c1cccnc1 C6H6N2O 0 Marvin 26.1 7 2026-09-18 +NIACINAMIDE InChI InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) C6H6N2O 0 Marvin 26.1 7 2026-09-18 +NIACINAMIDE InChIKey DFPAKSUCGFBDDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NIACINE SMILE [O-]C(=O)c1cccnc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +NIACINE InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +NIACINE InChIKey PVNIIMVLHYAWGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +NICOTINAMIDE_NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 +NICOTINAMIDE_NUCLEOTIDE InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 +NICOTINAMIDE_NUCLEOTIDE InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-18 +NICOTINAMIDE_RIBOSE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N C11H14N2O5 0 Marvin 26.1 7 2026-09-18 +NICOTINAMIDE_RIBOSE InChI InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-18 +NICOTINAMIDE_RIBOSE InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-18 +NICOTINATE_NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O C11H12NO9P -2 Marvin 26.1 7 2026-09-18 +NICOTINATE_NUCLEOTIDE InChI InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C11H12NO9P -2 Marvin 26.1 7 2026-09-18 +NICOTINATE_NUCLEOTIDE InChIKey JOUIQRNQJGXQDC-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-18 +NICOTINE SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +NICOTINE InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +NICOTINE InChIKey SNICXCGAKADSCV-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 +NIFFKOX-MONOMER SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +NIFFKOX-MONOMER InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +NIFFKOX-MONOMER InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +NIFFKRED-MONOMER SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +NIFFKRED-MONOMER InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +NIFFKRED-MONOMER InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +NITRAPYRIN SMILE Clc1cccc(n1)C(Cl)(Cl)Cl C6H3Cl4N 0 Marvin 26.1 7 2026-09-18 +NITRAPYRIN InChI InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H C6H3Cl4N 0 Marvin 26.1 7 2026-09-18 +NITRAPYRIN InChIKey DCUJJWWUNKIJPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITRATE SMILE [O-][N+]([O-])=O NO3 -1 Marvin 26.1 7 2026-09-18 +NITRATE InChI InChI=1S/NO3/c2-1(3)4/q-1 NO3 -1 Marvin 26.1 7 2026-09-18 +NITRATE InChIKey NHNBFGGVMKEFGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITRIC-OXIDE SMILE [N]=O NO 0 Marvin 26.1 7 2026-09-18 +NITRIC-OXIDE InChI InChI=1S/NO/c1-2 NO 0 Marvin 26.1 7 2026-09-18 +NITRIC-OXIDE InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITRITE SMILE ON=O HNO2 0 Marvin 26.1 7 2026-09-18 +NITRITE InChI InChI=1S/HNO2/c2-1-3/h(H,2,3) HNO2 0 Marvin 26.1 7 2026-09-18 +NITRITE InChIKey IOVCWXUNBOPUCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITROGEN-MOLECULE SMILE N#N N2 0 Marvin 26.1 7 2026-09-18 +NITROGEN-MOLECULE InChI InChI=1S/N2/c1-2 N2 0 Marvin 26.1 7 2026-09-18 +NITROGEN-MOLECULE InChIKey IJGRMHOSHXDMSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITROGEN-OXIDE SMILE O=[N+]=O NO2 1 Marvin 26.1 7 2026-09-18 +NITROGEN-OXIDE InChI InChI=1S/NO2/c2-1-3/q+1 NO2 1 Marvin 26.1 7 2026-09-18 +NITROGEN-OXIDE InChIKey OMBRFUXPXNIUCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITROSOBENZENE SMILE O=Nc1ccccc1 C6H5NO 0 Marvin 26.1 7 2026-09-18 +NITROSOBENZENE InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 +NITROSOBENZENE InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NITROUS-OXIDE SMILE [N-]=[N+]=O N2O 0 Marvin 26.1 7 2026-09-18 +NITROUS-OXIDE InChI InChI=1S/N2O/c1-2-3 N2O 0 Marvin 26.1 7 2026-09-18 +NITROUS-OXIDE InChIKey GQPLMRYTRLFLPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NMNH SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CCC(=C1)C([O-])=N C11H14N2O8P -3 Marvin 26.1 7 2026-09-18 +NMNH InChI InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-3/t7-,8-,9-,11-/m1/s1 C11H14N2O8P -3 Marvin 26.1 7 2026-09-18 +NMNH InChIKey XQHMUSRSLNRVGA-TURQNECASA-K Marvin 26.1 7 2026-09-18 +NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C96H156N2O17P2 -4 Marvin 26.1 7 2026-09-18 +NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO InChI InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/p-4/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-/m1/s1 C96H156N2O17P2 -4 Marvin 26.1 7 2026-09-18 +NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO InChIKey AGKFOAYTTMSUFA-OXWYXBBUSA-J Marvin 26.1 7 2026-09-18 +NN-DIMETHYLANILINE SMILE CN(C)c1ccccc1 C8H11N 0 Marvin 26.1 7 2026-09-18 +NN-DIMETHYLANILINE InChI InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 +NN-DIMETHYLANILINE InChIKey JLTDJTHDQAWBAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NN-DIMETHYLANILINE-N-OXIDE SMILE C[N+](C)([O-])c1ccccc1 C8H11NO 0 Marvin 26.1 7 2026-09-18 +NN-DIMETHYLANILINE-N-OXIDE InChI InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-18 +NN-DIMETHYLANILINE-N-OXIDE InChIKey LKQUDAOAMBKKQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NN-Dimethyl-Ornithine-Lipid SMILE C[NH+](C)CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C13H22N2O5 0 Marvin 26.1 7 2026-09-18 +NN-dihydroxy-n-homo-methionine SMILE CS[*]CC[C@H](N(O)O)C([O-])=O C5H10NO4S -1 Marvin 26.1 7 2026-09-18 +NN-dimethyl-terminal-PPK SMILE C[N+]1(C)CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C18H33N4O3 2 Marvin 26.1 7 2026-09-18 +NN-dimethyl-terminal-XPK SMILE C[NH+](C)[C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H30N4O3 2 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15+/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 +NOCARDICIN-E InChIKey NMMOYDKOFASOBV-ORWLQXDRSA-L Marvin 26.1 7 2026-09-18 +NONANE-46-DIONE SMILE CCCC(=O)CC(=O)CCC C9H16O2 0 Marvin 26.1 7 2026-09-18 +NONANE-46-DIONE InChI InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3 C9H16O2 0 Marvin 26.1 7 2026-09-18 +NONANE-46-DIONE InChIKey ZDYWPVCQPUPOJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +NONAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-18 +NONAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-18 +NONAPRENYL-4-HYDROXYBENZOATE InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-18 +NOREPINEPHRINE SMILE [NH3+]C[C@H](O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +NOREPINEPHRINE InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 +NOREPINEPHRINE InChIKey SFLSHLFXELFNJZ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 +NORORIENTALINE SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 +NORORIENTALINE InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 +NORORIENTALINE InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +NORSPERMIDINE SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-18 +NORSPERMIDINE InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-18 +NORSPERMIDINE InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +NPRS-Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +NRPS-PCP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +NUCLEOSIDE-PHOSPHATE SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +NYSTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 +NYSTOSE InChI InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 +NYSTOSE InChIKey FLDFNEBHEXLZRX-DLQNOBSRSA-N Marvin 26.1 7 2026-09-18 +NaF SMILE [F-].[Na+] FNa 0 Marvin 26.1 7 2026-09-18 +NaF InChI InChI=1S/FH.Na/h1H;/q;+1/p-1 FNa 0 Marvin 26.1 7 2026-09-18 +NaF InChIKey PUZPDOWCWNUUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Nannochelin SMILE ON(CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C(=O)O[*])C([O-])=O)C(=O)O[*])C(=O)\C=C\c1ccccc1 C36H41N4O13 -1 Marvin 26.1 7 2026-09-18 +Naringenin SMILE Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 +Naringenin InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 C15H12O5 0 Marvin 26.1 7 2026-09-18 +Naringenin InChIKey FTVWIRXFELQLPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Nascent-peptidoglycan-dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H214N16O45P2 -4 Marvin 26.1 7 2026-09-18 +Neoagaro-oligosaccharides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H]5CO[C@H]([C@@H]5O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@H]1O C24H37O19 0 Marvin 26.1 7 2026-09-18 +Neogala-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Neolacto-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Neolactoheptaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H115N4O38 0 Marvin 26.1 7 2026-09-18 +Neolactohexaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H102N3O33 0 Marvin 26.1 7 2026-09-18 +Neolactooctaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C73H125N4O43 0 Marvin 26.1 7 2026-09-18 +Neolactopentaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 +Neolactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23 0 Marvin 26.1 7 2026-09-18 +Neopterins SMILE OCC(O)C(O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +Neopterins InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 +Neopterins InChIKey ZGVMPFVEKWHFKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Neu-23-neolactoheptaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@]9(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O9)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C84H141N5O51 -1 Marvin 26.1 7 2026-09-18 +Ni-C SMILE *[SH]~[Ni+3]12(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])(~[H-]~1)~[S]2* C3HFeN2NiOS4 5 Marvin 26.1 7 2026-09-18 +Ni-R SMILE *[SH]~[Ni+2]12(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])(~[H-]~1)~[S]2* C3HFeN2NiOS4 4 Marvin 26.1 7 2026-09-18 +Ni-SIa SMILE *[SH]~[Ni+2]1(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]~1* C3FeN2NiOS4 5 Marvin 26.1 7 2026-09-18 +NifB SMILE SC[C@H]([NH2+][*])C(=O)[*][*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 +NifB-with-K-cluster SMILE [*]N[C@@H](CS[Fe]12[S-]3[Fe]4S5[Fe]3[S-]1[Fe]5[S-]24)C(=O)[*][*][NH2+][C@@H](CS[Fe]12[S-]3[Fe]4S5[Fe]3[S-]1[Fe]5[S-]24)C([*])=O C6H11Fe8N2O2S10 -5 Marvin 26.1 7 2026-09-18 +NifB-with-L-cluster SMILE SC[C@H](N*)C(=O)**N[C@@H](CS[Fe]12S3[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S14)S2[Fe]31S[Fe]8(S96)[C]57%10%111)C(*)=O C7H15Fe8N2O2S11 0 Marvin 26.1 7 2026-09-18 +NifDK SMILE SC[C@H]([NH2+][*])C(=O)[*][*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C9H14N4O2S 2 Marvin 26.1 7 2026-09-18 +NifDK-M-cluster SMILE [O-]C(=O)CCC1(CC([O-])=O)O[Mo]234(OC1=O)S1[Fe]56S[Fe]78S9[Fe]%10(SC[C@H](N*)C(=O)**N[C@@H](Cc%11cncn2%11)C(*)=O)S7[Fe]27S[Fe]%11(S35)S4[Fe]11S[Fe]9(S%102)[C-4]687%111 C17H22Fe7MoN4O9S10 -6 Marvin 26.1 7 2026-09-18 +NifEN SMILE NC(=O)C[C@H]([NH2+][*][*]C(=O)[C@H](CS)[NH2+][*][*]C(=O)[C@H](CS)[NH2+][*])C([*])=O C10H19N4O4S2 3 Marvin 26.1 7 2026-09-18 +NifEN-L-clutser SMILE NC(=O)C[C@H](N**C(=O)[C@H](CS)N**C(=O)[C@H](CS[Fe]12S3[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S14)S2[Fe]31S[Fe]8(S96)[C]57%10%111)N*)C(*)=O C11H21Fe8N4O4S11 0 Marvin 26.1 7 2026-09-18 +NifEN-M-cluster SMILE [C@H]1(C(=O)**N[C@H](C(*)=O)CC(=O)N[Mo]2345S6[Fe]78S2[Fe]29S3[Fe]63[C]7226[Fe]7(S%10[Fe]%11(S7[Fe]2(S%11[Fe]6%10S3)S9)SC1)S8)N**C(=O)[C@H](CS)N*.C([O-])(=O)CCC(C(=O)O4)(CC([O-])=O)O5 C18H26Fe7MoN4O11S11 -2 Marvin 26.1 7 2026-09-18 +Nigerans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O[*])[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 +Nitriles SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 +Nitroalkanes SMILE [O-][N+]([*])=O NO2 0 Marvin 26.1 7 2026-09-18 +Nitroaromatic-Red-Compounds SMILE O[NH2+]C[*] CH5NO 1 Marvin 26.1 7 2026-09-18 +Nitrogen-reductases SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Nitrohydrocarbons SMILE [O-][N+]([*])=O NO2 0 Marvin 26.1 7 2026-09-18 +No-Alkenyl-Thiohydroximate-O-Sulfates SMILE [O-]S(=O)(=O)O\N=C(\[S-])[*] CNO4S2 -2 Marvin 26.1 7 2026-09-18 +Non-Acetylated-Acetyl-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Non-Fucosylated-Fucose-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Non-Galactosylated-Galactose-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Non-Glucosylated-Glucose-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Non-Glucur-Glucuronoside-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Non-Glutamylated-Glutamyl-Acceptors SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 +Non-Glycosylated-sugar-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Non-Rhamonsylated-Rhamnosyl-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +Non-branched-alkenes SMILE [*]\C=C/[*] C2H2 0 Marvin 26.1 7 2026-09-18 +Non-ribosomal-peptide-synthetases SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Nonadeca-Dienoyl-BryC-PKS SMILE COC(=O)\C=C(\C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)\C=C\C(C)(C)C(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C\C(=O)OC C41H64N3O18PS 0 Marvin 26.1 7 2026-09-18 +Nonaketamide-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H45N4O18PS 0 Marvin 26.1 7 2026-09-18 +Nonaketide-Ansatrienin-PKS SMILE C[C@@H]([C@@H](O)C\C=C\C=C\C=C\[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(\C)=C\CCc1cc(N)cc(O)c1 C39H59N4O13PS 0 Marvin 26.1 7 2026-09-18 +Nonaoxoicosanoyl-ACPs SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H46N3O18PS 0 Marvin 26.1 7 2026-09-18 +Nor-Co-a-adenyl-cobamides SMILE [C@H]1(CCC(=O)N)C(C2=CC3=[N+]4C(=C(C5=[N+]6[C@]([C@]([C@@H]5CCC(=O)N)(CC(N)=O)C)([C@@H]5N7C8=C(C)C1=[N+]2[Co-3]467([n+]1c2ncnc(N)c2n([C@H]2O[C@H](CO)[C@H]([C@H]2O)OP(OCCNC(=O)CC[C@@]8(C)[C@H]5CC(=O)N)([O-])=O)c1)[*])C)C)[C@]([C@@H]3CCC(=O)N)(CC(N)=O)C)(C)C C57H81CoN16O14P 0 Marvin 26.1 7 2026-09-18 +NovH-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Nucleobases-in-DNA SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Nucleoside-3-5-bisphosphate SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H6O9P2 -4 Marvin 26.1 7 2026-09-18 +Nucleoside-Diphosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H8O9P2 -2 Marvin 26.1 7 2026-09-18 +Nucleoside-Diphosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C10H20NO9P2 -1 Marvin 26.1 7 2026-09-18 +Nucleoside-Monophosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 +Nucleoside-Triphosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H8O12P3 -3 Marvin 26.1 7 2026-09-18 +Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3 0 Marvin 26.1 7 2026-09-18 +Nucleotides SMILE [*]OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O[*] C5H6O3 0 Marvin 26.1 7 2026-09-18 +Nylon-6 SMILE [O-]C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC[*] C24H43N3O5 -1 Marvin 26.1 7 2026-09-18 +O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 +O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 +O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-18 +O-ACETYLCARNITINE SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-18 +O-ACETYLCARNITINE InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-18 +O-ACETYLCARNITINE InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 +O-ALKYLGLYCERONE SMILE OCC(=O)COC[*] C4H7O3 0 Marvin 26.1 7 2026-09-18 +O-ALKYLGLYCERONE-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)CO[*] C3H4O6P -2 Marvin 26.1 7 2026-09-18 +O-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 +O-D-MANNOSYL-PROTEIN SMILE OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H15NO7 1 Marvin 26.1 7 2026-09-18 +O-DEMETHYLPUROMYCIN SMILE CN(C)c1ncnc2n(cnc12)[C@H]1O[C@@H](CO)[C@H](N=C([O-])C([NH3+])Cc2ccc(O)cc2)[C@@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-18 +O-DEMETHYLPUROMYCIN InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13?,14-,15-,17-,21-/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-18 +O-DEMETHYLPUROMYCIN InChIKey NVZJDPXVSWFFJJ-CDEYJOOMSA-N Marvin 26.1 7 2026-09-18 +O-DICHLOROBENZENE SMILE Clc1ccccc1Cl C6H4Cl2 0 Marvin 26.1 7 2026-09-18 +O-DICHLOROBENZENE InChI InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4Cl2 0 Marvin 26.1 7 2026-09-18 +O-DICHLOROBENZENE InChIKey RFFLAFLAYFXFSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +O-FORMAMINOACETOPHENONE SMILE CC(=O)c1ccccc1[NH+]=C[O-] C9H9NO2 0 Marvin 26.1 7 2026-09-18 +O-FORMAMINOACETOPHENONE InChI InChI=1S/C9H9NO2/c1-7(12)8-4-2-3-5-9(8)10-6-11/h2-6H,1H3,(H,10,11) C9H9NO2 0 Marvin 26.1 7 2026-09-18 +O-FORMAMINOACETOPHENONE InChIKey WAEJUYSDAMMJMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +O-Glucosylsterols SMILE CC12CCC3C(CCC4CC(CCC34C)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1CCC2[*] C25H41O6 0 Marvin 26.1 7 2026-09-18 +O-Glycans SMILE [*]N[C@@H](C([*])O[*])C([*])=O C3H3NO2 0 Marvin 26.1 7 2026-09-18 +O-Long-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCC[*] C20H38NO4 0 Marvin 26.1 7 2026-09-18 +O-Mannose2-Glycans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C15H25NO12 1 Marvin 26.1 7 2026-09-18 +O-Medium-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC[*] C13H24NO4 0 Marvin 26.1 7 2026-09-18 +O-N-acetylgalactosamine-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[*])[C@@H](CO)O[C@@H]1OC([*])[C@H](N[*])C(=O)O[*] C11H16N2O8 0 Marvin 26.1 7 2026-09-18 +O-N-acetylglucosamine-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1OC([*])[C@H](N[*])C(=O)O[*] C11H16N2O8 0 Marvin 26.1 7 2026-09-18 +O-PHENANTHROLINE SMILE c1cnc2c(c1)ccc1cccnc21 C12H8N2 0 Marvin 26.1 7 2026-09-18 +O-PHENANTHROLINE InChI InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H C12H8N2 0 Marvin 26.1 7 2026-09-18 +O-PHENANTHROLINE InChIKey DGEZNRSVGBDHLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +O-PHOSPHO-L-HOMOSERINE SMILE [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +O-PHOSPHO-L-HOMOSERINE InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 +O-PHOSPHO-L-HOMOSERINE InChIKey FXDNYOANAXWZHG-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +O-SINAPOYLCHOLINE SMILE COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O C16H24NO5 1 Marvin 26.1 7 2026-09-18 +O-SINAPOYLCHOLINE InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C16H24NO5 1 Marvin 26.1 7 2026-09-18 +O-SINAPOYLCHOLINE InChIKey HUJXHFRXWWGYQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +O-SINAPOYLGLUCARATE SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O C17H18O12 -2 Marvin 26.1 7 2026-09-18 +O-SINAPOYLGLUCARATE InChI InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 C17H18O12 -2 Marvin 26.1 7 2026-09-18 +O-SINAPOYLGLUCARATE InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-L Marvin 26.1 7 2026-09-18 +O-SINAPOYLGLUCAROLACTONE SMILE COc1cc(\C=C\C(=O)OC(=O)[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O C17H18O11 0 Marvin 26.1 7 2026-09-18 +O-SINAPOYLGLUCAROLACTONE InChI InChI=1S/C17H18O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17(24)15-13(21)12(20)14(22)16(23)28-15/h3-6,12-15,19-22H,1-2H3/b4-3+/t12-,13-,14+,15-/m0/s1 C17H18O11 0 Marvin 26.1 7 2026-09-18 +O-SINAPOYLGLUCAROLACTONE InChIKey UWTYNMLWDGHWKX-XAAJGCANSA-N Marvin 26.1 7 2026-09-18 +O-SUCCINYL-L-HOMOSERINE SMILE [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +O-SUCCINYL-L-HOMOSERINE InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 +O-SUCCINYL-L-HOMOSERINE InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +O-SUCCINYLBENZOATE SMILE [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-18 +O-SUCCINYLBENZOATE InChI InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-18 +O-SUCCINYLBENZOATE InChIKey YIVWQNVQRXFZJB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +O-Short-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 +O-Sialoglycoproteins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +O-UREIDOHOMOSERINE SMILE [NH3+][C@@H](CCONC([O-])=[NH2+])C([O-])=O C5H11N3O4 0 Marvin 26.1 7 2026-09-18 +O-UREIDOHOMOSERINE InChI InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)/t3-/m0/s1 C5H11N3O4 0 Marvin 26.1 7 2026-09-18 +O-UREIDOHOMOSERINE InChIKey SFYVZOSIAIZWQU-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +O-acetyl-ADP-riboses SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H]([*])[C@@H]2[*])[C@@H](O)[C@H]1O C15H20N5O12P2 -1 Marvin 26.1 7 2026-09-18 +O-acylcarnitines SMILE C[N+](C)(C)CC(CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 +O-acylpseudotropines SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O C9H15NO2 1 Marvin 26.1 7 2026-09-18 +O-acyltropines SMILE C[NH+]1C2CCC1CC(C2)OC([*])=O C9H15NO2 1 Marvin 26.1 7 2026-09-18 +O-galactofuranose-Mannose2-Glycans SMILE OC[C@@H](O)[C@@H]1O[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC([*])[C@H](N[*])C(=O)O[*])[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C21H34NO18 0 Marvin 26.1 7 2026-09-18 +O-galactofuranose2-Mannose2-Glycans SMILE OC[C@@H](O)[C@@H]1O[C@@H](O[C@H](CO)[C@@H]2O[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC([*])[C@H](N[*])C(=O)O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C27H44NO23 0 Marvin 26.1 7 2026-09-18 +O-mannopyranosyl-alpha-13-O-mannopyranos SMILE CC([O-])=N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O C38H64NO31 -1 Marvin 26.1 7 2026-09-18 +O-mannopyranosyl-alpha-13-O-mannopyranos InChI InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(68-36-26(55)22(51)16(45)9(2-40)63-36)12(5-43)66-34(15)60-6-13-18(47)24(53)25(54)35(67-13)61-7-14-20(49)31(28(57)33(59)62-14)69-38-29(58)32(19(48)11(4-42)65-38)70-37-27(56)23(52)17(46)10(3-41)64-37/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21-,22+,23+,24+,25+,26+,27+,28+,29+,30?,31+,32+,33-,34+,35+,36+,37-,38-/m1/s1 C38H64NO31 -1 Marvin 26.1 7 2026-09-18 +O-mannopyranosyl-alpha-13-O-mannopyranos InChIKey PEUZRRLTMGKWMA-DWMVHJGWSA-M Marvin 26.1 7 2026-09-18 +O-phospho-L-seryl-tRNASecs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H39N12O26P4 -4 Marvin 26.1 7 2026-09-18 +O-phospho-phospho-alpha-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](COP([O-])([O-])=O)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@H]3OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H38O27P2 -4 Marvin 26.1 7 2026-09-18 +O9-acetyl-polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](COC(C)=O)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C46H66N4O34 -4 Marvin 26.1 7 2026-09-18 +OBTUSIFOLIOL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O 0 Marvin 26.1 7 2026-09-18 +OBTUSIFOLIOL InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 +OCTAPRENYL-DIPHOSPHATE InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-DIPHOSPHATE InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHOXY-BENZOQUINONE SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O3 0 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHOXY-BENZOQUINONE InChI InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H72O3 0 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHOXY-BENZOQUINONE InChIKey CZFRMASEEPTBAQ-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHYL-METHOXY-BENZQ SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O3 0 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHYL-METHOXY-BENZQ InChI InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H74O3 0 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHYL-METHOXY-BENZQ InChIKey HDSGDGSLNMIMKU-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHYL-OH-METHOXY-BENZQ SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O4 0 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHYL-OH-METHOXY-BENZQ InChI InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H74O4 0 Marvin 26.1 7 2026-09-18 +OCTAPRENYL-METHYL-OH-METHOXY-BENZQ InChIKey QURLIMHPCRKMJP-WDXILIIOSA-N Marvin 26.1 7 2026-09-18 +OH SMILE O H2O 0 Marvin 26.1 7 2026-09-18 +OH InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 +OH InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OH-ACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C18H31N3O10PS 0 Marvin 26.1 7 2026-09-18 +OH-CH3-SER SMILE [NH3+]C(CO)(CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 +OH-CH3-SER InChI InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) C4H9NO4 0 Marvin 26.1 7 2026-09-18 +OH-CH3-SER InChIKey ZRPDXDBGEYHEBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OH-CROTONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CO C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +OH-CROTONYL-COA InChI InChI=1S/C25H40N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h3-4,12-14,18-20,24,33,36-37H,5-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/b4-3+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +OH-CROTONYL-COA InChIKey FQFRDDVZPBFYST-GLTODZKNSA-I Marvin 26.1 7 2026-09-18 +OH-HEXANOYL-COA SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +OH-HEXANOYL-COA InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 +OH-HEXANOYL-COA InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-18 +OH-MYRISTOYL SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 +OH-MYRISTOYL InChI InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 +OH-MYRISTOYL InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-18 +OH-PYR SMILE OCC(=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 +OH-PYR InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 +OH-PYR InChIKey HHDDCCUIIUWNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +OHyW-58-tRNAPhe SMILE COC(=O)[C@@H]([NH3+])C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12 C19H25N6O14P2 -1 Marvin 26.1 7 2026-09-18 +OHyW-tRNAPhe SMILE COC(=O)N[C@@H](C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O16P2 -2 Marvin 26.1 7 2026-09-18 +OHyWstar-tRNA SMILE CN1c2nc(C)c(CC(O)[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C18H22N6O14P2 -2 Marvin 26.1 7 2026-09-18 +OLEANDOMYCIN SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-18 +OLEANDOMYCIN InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-18 +OLEANDOMYCIN InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-18 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 +OXALYL-COA InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 +OXALYL-COA InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-18 +OXAMATE SMILE NC(=O)C([O-])=O C2H2NO3 -1 Marvin 26.1 7 2026-09-18 +OXAMATE InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C2H2NO3 -1 Marvin 26.1 7 2026-09-18 +OXAMATE InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +OXIDIZED-CYPRIDINA-LUCIFERIN SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 Marvin 26.1 7 2026-09-18 +OXIDIZED-CYPRIDINA-LUCIFERIN InChI InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-18 +OXIDIZED-CYPRIDINA-LUCIFERIN InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 +OXIDIZED-DITHIOTHREITOL SMILE O[C@H]1CSSC[C@@H]1O C4H8O2S2 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-DITHIOTHREITOL InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 C4H8O2S2 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-DITHIOTHREITOL InChIKey YPGMOWHXEQDBBV-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 +OXIDIZED-GLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 +OXIDIZED-GLUTATHIONE InChI InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 +OXIDIZED-GLUTATHIONE InChIKey YPZRWBKMTBYPTK-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 +OXIDIZED-LATIA-LUCIFERIN SMILE CC(=O)CCC1=C(C)CCCC1(C)C C13H22O 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-LATIA-LUCIFERIN InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C13H22O 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-LATIA-LUCIFERIN InChIKey QJJDNZGPQDGNDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OXIDIZED-LUCIFERIN SMILE Oc1ccc(cc1)-c1cnc([NH+]=C([O-])Cc2ccccc2)c(Cc2ccccc2)n1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-LUCIFERIN InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-LUCIFERIN InChIKey GLNOCHFLWSMEDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OXIDIZED-OPLOPHORUS-LUCIFERIN SMILE Oc1ccc(CC([O-])=[NH+]c2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1 C25H21N3O3 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-OPLOPHORUS-LUCIFERIN InChI InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31) C25H21N3O3 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-OPLOPHORUS-LUCIFERIN InChIKey CJIIERPDFZUYPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OXIDIZED-PHOTINUS-LUCIFERIN SMILE Oc1ccc2nc(sc2c1)C1=NC(=O)CS1 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-PHOTINUS-LUCIFERIN InChI InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-18 +OXIDIZED-PHOTINUS-LUCIFERIN InChIKey JJVOROULKOMTKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OXIDIZED-WATASEMIA-LUCIFERIN SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +OXIDIZED-WATASEMIA-LUCIFERIN InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 +OXIDIZED-WATASEMIA-LUCIFERIN InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +OXOMALONATE SMILE [O-]C(=O)C(=O)C([O-])=O C3O5 -2 Marvin 26.1 7 2026-09-18 +OXOMALONATE InChI InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 C3O5 -2 Marvin 26.1 7 2026-09-18 +OXOMALONATE InChIKey XEEVLJKYYUVTRC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +OXONIUM SMILE O H2O 0 Marvin 26.1 7 2026-09-18 +OXONIUM InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 +OXONIUM InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OXOPENTENOATE SMILE [O-]C(=O)C(=O)CC=C C5H5O3 -1 Marvin 26.1 7 2026-09-18 +OXOPENTENOATE InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 C5H5O3 -1 Marvin 26.1 7 2026-09-18 +OXOPENTENOATE InChIKey NOXRYJAWRSNUJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +OXYGEN-MOLECULE SMILE O=O O2 0 Marvin 26.1 7 2026-09-18 +OXYGEN-MOLECULE InChI InChI=1S/O2/c1-2 O2 0 Marvin 26.1 7 2026-09-18 +OXYGEN-MOLECULE InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Octadec-2-enoyl-ACPs SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +Octadec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +Octanoyl-ACPs SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PS 0 Marvin 26.1 7 2026-09-18 +Octanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PS 0 Marvin 26.1 7 2026-09-18 +Octanoylated-Gcv-H SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 +Octanoylated-PqsC SMILE CCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C11H20NO2S 1 Marvin 26.1 7 2026-09-18 +Octanoylated-domains SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 +Odd-Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Odd-Straight-Chain-234-Sat-FA SMILE OC(=O)CC[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 +Odd-Straight-Chain-234-Sat-FALD SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 +Oleandrose SMILE CO[C@@H](CC=O)[C@@H](O)[C@H](C)O C7H14O4 0 Marvin 26.1 7 2026-09-18 +Oleandrose InChI InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1 C7H14O4 0 Marvin 26.1 7 2026-09-18 +Oleandrose InChIKey GOYBREOSJSERKM-ACZMJKKPSA-N Marvin 26.1 7 2026-09-18 +Oleoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +Oleoyl-groups SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Oleoyl-lipid SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6 -6 Marvin 26.1 7 2026-09-18 +Oligomers-Of-16beta-D-Glucans SMILE O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 +Oligonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6 -6 Marvin 26.1 7 2026-09-18 +Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6 -6 Marvin 26.1 7 2026-09-18 +Oligosaccharide-Phosphate SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])C(OP([O-])([O-])=O)O[C@@H]1CO C88H145N2O74P -4 Marvin 26.1 7 2026-09-18 +Oligosaccharide-Phosphate InChI InChI=1S/C88H149N2O74P/c1-17(103)89-33-47(117)65(29(13-101)149-75(33)153-64-30(14-102)150-76(164-165(134,135)136)34(48(64)118)90-18(2)104)154-83-63(133)69(46(116)32(152-83)15-137-77-60(130)68(157-86-72(54(124)40(110)24(8-96)146-86)161-80-59(129)51(121)37(107)21(5-93)141-80)45(115)31(151-77)16-138-84-70(52(122)38(108)22(6-94)144-84)159-78-57(127)49(119)35(105)19(3-91)139-78)158-87-74(56(126)42(112)25(9-97)147-87)163-88-73(55(125)41(111)26(10-98)148-88)162-82-61(131)66(43(113)27(11-99)143-82)155-81-62(132)67(44(114)28(12-100)142-81)156-85-71(53(123)39(109)23(7-95)145-85)160-79-58(128)50(120)36(106)20(4-92)140-79/h19-88,91-102,105-133H,3-16H2,1-2H3,(H,89,103)(H,90,104)(H2,134,135,136)/p-4/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76?,77+,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-/m1/s1 C88H145N2O74P -4 Marvin 26.1 7 2026-09-18 +Oligosaccharide-Phosphate InChIKey ZRARWAFUFJIPIQ-XPBGTQQFSA-J Marvin 26.1 7 2026-09-18 +Oligosaccharide-With-4-deoxy-D-gluc SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +Oligosaccharide-With-Galactoses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O[*] C18H30O16 0 Marvin 26.1 7 2026-09-18 +Oligosaccharides-4-deoxy-L-erythrohex SMILE O[C@H]1C=C(OC(O[*])[C@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 +Omega-1-Hydroxy-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +Omega-1-Hydroxy-Long-Chain-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +Omega-1-Hydroxy-Medium-Chain-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +Omega-Hydroxy-Long-Chain-Fatty-Acyl-Coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Omega-Hydroxy-Medium-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +Omega-Hydroxy-Short-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +Omega-Hydroxy-Very-Long-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +Omega-Hydroxy-long-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 +Omega-OH-Medium-Chain-Fatty-Acyl-Coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Omega-OH-UCL-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*]O)[C@H](O)[*] C30H60NO4 0 Marvin 26.1 7 2026-09-18 +Omega-carboxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]C([O-])=O C23H32N7O19P3S -4 Marvin 26.1 7 2026-09-18 +Omega-hydroxy-fatty-acyl-coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Omega-hydroxylated-ULC-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*]O C48H85N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Omega-methylthio-alkyl-glucosinolates SMILE CS[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO9S3 -1 Marvin 26.1 7 2026-09-18 +Open-tautomer-2-hydroxyflavanones SMILE Oc1cc(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c(O)c1 C15H6O5 0 Marvin 26.1 7 2026-09-18 +Organo-Sulfates SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 +Organoiodine-Compounds SMILE F[*] F 0 Marvin 26.1 7 2026-09-18 +Organothiosulfate SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 +Organyl-acyl-glycero-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C10H20NO7P 0 Marvin 26.1 7 2026-09-18 +Orsellinyl-ArmB SMILE Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H32N3O11PS 0 Marvin 26.1 7 2026-09-18 +Orthophosphoric-Monoesters SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +Ox-FAD-Flavoproteins SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 +Ox-FAD-Flavoproteins InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 +Ox-FAD-Flavoproteins InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-18 +Ox-FMN-Flavoproteins SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +Ox-FMN-Flavoproteins InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +Ox-FMN-Flavoproteins InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +Ox-Glutaredoxins SMILE [*]NC(=O)C1CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)N1 C10H14N5O4S2 1 Marvin 26.1 7 2026-09-18 +Ox-NADPH-Hemoprotein-Reductases SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 +Ox-Prx-Disulfide-Reductases SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Ox-Tetraketide-Chaxamycin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 +Ox-Tetraketide-Naphthomycin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 +Ox-Tetraketide-Streptovaricin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 +Ox-Thioredoxin SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Ox-thioredoxins-1 SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Oxidized- SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-2-4Fe-4S-Ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*].[*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe4H8S4 12 Marvin 26.1 7 2026-09-18 +Oxidized-2Fe-2S-Ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 +Oxidized-Amicyanins SMILE [*]N[Cu++](N[*])S[*] CuH2N2S 2 Marvin 26.1 7 2026-09-18 +Oxidized-Azurins SMILE [Cu++] Cu 2 Marvin 26.1 7 2026-09-18 +Oxidized-Azurins InChI InChI=1S/Cu/q+2 Cu 2 Marvin 26.1 7 2026-09-18 +Oxidized-Azurins InChIKey JPVYNHNXODAKFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Oxidized-CcmG-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Oxidized-CcmH-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Oxidized-Cyc1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-CycA1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-Cytochromes-C6 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-Disulfide-Carrier-Proteins SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Oxidized-Factor-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc2ccc(O)cc12)C([*])=O C19H20N3O11P -1 Marvin 26.1 7 2026-09-18 +Oxidized-Flavins SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-Flavoproteins SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-Flavorubredoxins SMILE [*][*][Fe+3]([*][*])([*][*])[*][*] Fe 3 Marvin 26.1 7 2026-09-18 +Oxidized-NapC-proteins SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-NrdH-Proteins SMILE [*]NC(=O)C1CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)N1 C10H14N5O4S2 1 Marvin 26.1 7 2026-09-18 +Oxidized-Plastocyanins SMILE [*][*][Cu++]([*][*])([*][*])[*][*] Cu 2 Marvin 26.1 7 2026-09-18 +Oxidized-Polyvinyl-Alcohol SMILE [*]CC(=O)CC(=O)C[*] C5H6O2 0 Marvin 26.1 7 2026-09-18 +Oxidized-PrdC-Proteins SMILE [*]N[C@H]1CS[Se]C[C@H](N[*][*]OC1=O)C(=O)O[*] C6H8N2O4SSe 0 Marvin 26.1 7 2026-09-18 +Oxidized-Putidaredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 +Oxidized-ResA-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Oxidized-Rubredoxins SMILE [*][*][Fe+3]([*][*])([*][*])[*][*] Fe 3 Marvin 26.1 7 2026-09-18 +Oxidized-Rusticyanins SMILE [*]N[Cu++](N[*])(S[*])S[*] CuH2N2S2 2 Marvin 26.1 7 2026-09-18 +Oxidized-adrenal-ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 +Oxidized-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-cytochromes-C4 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-cytochromes-c2 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-cytochromes-c551 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-cytochromes-c553 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Oxidized-ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 +Oxidized-flavodoxins SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +Oxidized-flavodoxins InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 +Oxidized-flavodoxins InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 +Oxidized-hydrogenase-3 SMILE *[SH]~[Ni+3]1(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]~1* C3FeN2NiOS4 6 Marvin 26.1 7 2026-09-18 +Oxidized-single-electron-acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Oxidized-two-electrons-acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Oximes SMILE O[NH+]=C([*])[*] CH2NO 1 Marvin 26.1 7 2026-09-18 +Oxo-glutarate-dehydro-suc-DH-lipoyl SMILE [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C19H32N2O5S2 0 Marvin 26.1 7 2026-09-18 +Oxo-glutarate-dehydrogenase-DH-lipoyl SMILE SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 +Oxo-glutarate-dehydrogenase-lipoyl SMILE [*]CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 +Oxosteroids SMILE O=C1CCC2C1CCC1C2CCC2CCCCC12 C17H26O 0 Marvin 26.1 7 2026-09-18 +Oxosteroids InChI InChI=1S/C17H26O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h11-16H,1-10H2 C17H26O 0 Marvin 26.1 7 2026-09-18 +Oxosteroids InChIKey SCGILXXYXVPRAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +OxyC-monocyclic SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(=O)CC(=O)CC(N)=O C33H43N4O16PS 0 Marvin 26.1 7 2026-09-18 +OxyC-tricyclic SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc2cc3cccc(O)c3c([O-])c2c(O)c1C(=O)CC(N)=O C33H38N4O14PS -1 Marvin 26.1 7 2026-09-18 +Oxyhemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](O[O])(n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O7 0 Marvin 26.1 7 2026-09-18 +Oxyoxazolidine-Intermediate SMILE OC1(NC(CO1)C([*])=O)C([*])[NH2+][*] C5H8N2O3 1 Marvin 26.1 7 2026-09-18 +P-AMINO-BENZOATE SMILE Nc1ccc(cc1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +P-AMINO-BENZOATE InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 +P-AMINO-BENZOATE InChIKey ALYNCZNDIQEVRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +P-BENZOQUINONE SMILE O=C1C=CC(=O)C=C1 C6H4O2 0 Marvin 26.1 7 2026-09-18 +P-BENZOQUINONE InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-18 +P-BENZOQUINONE InChIKey AZQWKYJCGOJGHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +P-CHLOROPHENYLALANINE SMILE [NH3+]C(Cc1ccc(Cl)cc1)C([O-])=O C9H10ClNO2 0 Marvin 26.1 7 2026-09-18 +P-CHLOROPHENYLALANINE InChI InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10ClNO2 0 Marvin 26.1 7 2026-09-18 +P-CHLOROPHENYLALANINE InChIKey NIGWMJHCCYYCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +P-COUMAROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +P-COUMAROYL-COA InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +P-COUMAROYL-COA InChIKey DMZOKBALNZWDKI-MATMFAIHSA-I Marvin 26.1 7 2026-09-18 +P-HYDROXY-D-PHENYLGLYCINE SMILE [NH3+]C(C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +P-HYDROXY-D-PHENYLGLYCINE InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) C8H9NO3 0 Marvin 26.1 7 2026-09-18 +P-HYDROXY-D-PHENYLGLYCINE InChIKey LJCWONGJFPCTTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +P-HYDROXY-PHENYLPYRUVATE SMILE Oc1ccc(CC(=O)C([O-])=O)cc1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 +P-HYDROXY-PHENYLPYRUVATE InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 +P-HYDROXY-PHENYLPYRUVATE InChIKey KKADPXVIOXHVKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +P-NITROPHENOL SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-18 +P-NITROPHENOL InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-18 +P-NITROPHENOL InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +P-NITROPHENYL-ACETATE SMILE CC(=O)Oc1ccc(cc1)[N+]([O-])=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 +P-NITROPHENYL-ACETATE InChI InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3 C8H7NO4 0 Marvin 26.1 7 2026-09-18 +P-NITROPHENYL-ACETATE InChIKey QAUUDNIGJSLPSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +P-Nitrophenyl-5-Nucleotides SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O C11H11NO8P -1 Marvin 26.1 7 2026-09-18 +P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=NC(CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 +P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4?,5-,8-,9-,12-/m1/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 +P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE InChIKey NAQGHJTUZRHGAC-LBGUGVGYSA-J Marvin 26.1 7 2026-09-18 +P1-Antigen SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28 0 Marvin 26.1 7 2026-09-18 +P1P4-BIS5-NUCLEOSYL-TETRAPHOSPHATE SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O19P4 -4 Marvin 26.1 7 2026-09-18 +P3I SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO10P3 -4 Marvin 26.1 7 2026-09-18 +P3I InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 HO10P3 -4 Marvin 26.1 7 2026-09-18 +P3I InChIKey UNXRWKVEANCORM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +P4I SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO13P4 -5 Marvin 26.1 7 2026-09-18 +P4I InChI InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)/p-5 HO13P4 -5 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SMILE [O-]C1=[NH+][C@@H](C([O-])=N1)c1ccccc1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 +PHENYLHYDANTOIN InChI InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)/p-1/t7-/m1/s1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 +PHENYLHYDANTOIN InChIKey NXQJDVBMMRCKQG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +PHENYLHYDRAZINE SMILE NNc1ccccc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 +PHENYLHYDRAZINE InChI InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 +PHENYLHYDRAZINE InChIKey HKOOXMFOFWEVGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PHLORETATE SMILE Oc1ccc(CCC([O-])=O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +PHLORETATE InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +PHLORETATE InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHLORETIN SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 +PHLORETIN InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-18 +PHLORETIN InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PHMB SMILE O.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H6HgO3 0 Marvin 26.1 7 2026-09-18 +PHMB InChI InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1 C7H6HgO3 0 Marvin 26.1 7 2026-09-18 +PHMB InChIKey WMHRYLDWLOGHSG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHORBOL-1213-DIBUTANOATE SMILE CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC C28H40O8 0 Marvin 26.1 7 2026-09-18 +PHORBOL-1213-DIBUTANOATE InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 +PHORBOL-1213-DIBUTANOATE InChIKey BQJRUJTZSGYBEZ-YVQNUNKESA-N Marvin 26.1 7 2026-09-18 +PHORBOL-13-BUTANOATE SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-18 +PHORBOL-13-BUTANOATE InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-18 +PHORBOL-13-BUTANOATE InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-18 +PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 +PHOSPHATIDYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H18NO8P 0 Marvin 26.1 7 2026-09-18 +PHOSPHATIDYLETHANOLAMINE-KDO2 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 +PHOSPHATIDYLETHANOLAMINE-KDO2 InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 +PHOSPHATIDYLETHANOLAMINE-KDO2 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-F Marvin 26.1 7 2026-09-18 +PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4 -7 Marvin 26.1 7 2026-09-18 +PHOSPHO-ENOL-PYRUVATE SMILE [O-]C(=O)C(=C)OP([O-])([O-])=O C3H2O6P -3 Marvin 26.1 7 2026-09-18 +PHOSPHO-ENOL-PYRUVATE InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C3H2O6P -3 Marvin 26.1 7 2026-09-18 +PHOSPHO-ENOL-PYRUVATE InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +PHOSPHONATE SMILE OP([O-])=O H2O3P -1 Marvin 26.1 7 2026-09-18 +PHOSPHONATE InChI InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1 H2O3P -1 Marvin 26.1 7 2026-09-18 +PHOSPHONATE InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHOSPHOPYRUVATE SMILE CC(OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 +PHOSPHOPYRUVATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3 C3H4O6P -3 Marvin 26.1 7 2026-09-18 +PHOSPHOPYRUVATE InChIKey CSZRNWHGZPKNKY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +PHOSPHORAMIDATE SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-18 +PHOSPHORAMIDATE InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-18 +PHOSPHORAMIDATE InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-AMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-AMP InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-AMP InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-ATP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-ATP InChI InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-5/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-ATP InChIKey RKNHJBVBFHDXGR-KEOHHSTQSA-I Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-FORMIMINO-AICAR-P SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-FORMIMINO-AICAR-P InChI InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +PHOSPHORIBOSYL-FORMIMINO-AICAR-P InChIKey QOUSHGMTBIIAHR-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 +PHOSPHORIBULOSYL-FORMIMINO-AICAR-P SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +PHOSPHORIBULOSYL-FORMIMINO-AICAR-P InChI InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 +PHOSPHORIBULOSYL-FORMIMINO-AICAR-P InChIKey BLKFNHOCHNCLII-GHVQHMAVSA-J Marvin 26.1 7 2026-09-18 +PHOSPHORYL-CHOLINE SMILE C[N+](C)(C)CCOP([O-])([O-])=O C5H13NO4P -1 Marvin 26.1 7 2026-09-18 +PHOSPHORYL-CHOLINE InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C5H13NO4P -1 Marvin 26.1 7 2026-09-18 +PHOSPHORYL-CHOLINE InChIKey YHHSONZFOIEMCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHOSPHORYL-ETHANOLAMINE SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-18 +PHOSPHORYL-ETHANOLAMINE InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-18 +PHOSPHORYL-ETHANOLAMINE InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHOTINUS-LUCIFERIN SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +PHOTINUS-LUCIFERIN InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 +PHOTINUS-LUCIFERIN InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +PHTHALATE SMILE [O-]C(=O)c1ccccc1C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-18 +PHTHALATE InChI InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-18 +PHTHALATE InChIKey XNGIFLGASWRNHJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PHTYOSPHINGOSINE-1-P SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO6P -1 Marvin 26.1 7 2026-09-18 +PHTYOSPHINGOSINE-1-P InChI InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1 C18H39NO6P -1 Marvin 26.1 7 2026-09-18 +PHTYOSPHINGOSINE-1-P InChIKey AYGOSKULTISFCW-KSZLIROESA-M Marvin 26.1 7 2026-09-18 +PHYTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-18 +PHYTANATE InChI InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-18 +PHYTANATE InChIKey RLCKHJSFHOZMDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PHYTOALEXIN-CMPD SMILE O=C1Oc2cc3occc3cc2C=C1 C11H6O3 0 Marvin 26.1 7 2026-09-18 +PHYTOALEXIN-CMPD InChI InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H C11H6O3 0 Marvin 26.1 7 2026-09-18 +PHYTOALEXIN-CMPD InChIKey ZCCUUQDIBDJBTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PHYTOENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-18 +PHYTOENE InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-18 +PHYTOENE InChIKey YVLPJIGOMTXXLP-KEKOKYSKSA-N Marvin 26.1 7 2026-09-18 +PHYTOL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO C20H40O 0 Marvin 26.1 7 2026-09-18 +PHYTOL InChI InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 C20H40O 0 Marvin 26.1 7 2026-09-18 +PHYTOL InChIKey BOTWFXYSPFMFNR-PYDDKJGSSA-N Marvin 26.1 7 2026-09-18 +PHYTOSPINGOSINE SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H40NO3 1 Marvin 26.1 7 2026-09-18 +PHYTOSPINGOSINE InChI InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C18H40NO3 1 Marvin 26.1 7 2026-09-18 +PHYTOSPINGOSINE InChIKey AERBNCYCJBRYDG-KSZLIROESA-O Marvin 26.1 7 2026-09-18 +PHYTYL-PYROPHOSPHATE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H39O7P2 -3 Marvin 26.1 7 2026-09-18 +PHYTYL-PYROPHOSPHATE InChI InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H39O7P2 -3 Marvin 26.1 7 2026-09-18 +PHYTYL-PYROPHOSPHATE InChIKey ITPLBNCCPZSWEU-PYDDKJGSSA-K Marvin 26.1 7 2026-09-18 +PICOLINATE SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +PICOLINATE InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 +PICOLINATE InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PINENE SMILE CC1=CC[C@@H]2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 +PINENE InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 +PINENE InChIKey GRWFGVWFFZKLTI-VEDVMXKPSA-N Marvin 26.1 7 2026-09-18 +PIPERAZINE SMILE C1C[NH2+]CCN1 C4H11N2 1 Marvin 26.1 7 2026-09-18 +PIPERAZINE InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C4H11N2 1 Marvin 26.1 7 2026-09-18 +PIPERAZINE InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +PIPERIDINE SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-18 +PIPERIDINE InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-18 +PIPERIDINE InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +PKS15-1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PKS2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PLASMENYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C11H20NO7P 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINOL-1 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINOL-1 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINOL-1 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +PLASTOQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O C53H80O2 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINONE InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINONE InChIKey FKUYMLZIRPABFK-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +PLASTOQUINONE-9 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O C53H80O2 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINONE-9 InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 0 Marvin 26.1 7 2026-09-18 +PLASTOQUINONE-9 InChIKey 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OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C21H29NO12 1 Marvin 26.1 7 2026-09-18 +POLY-HYDROXYLATED-TETRAKETIDE-PYRONE SMILE OC([*])CC1=CC(O)=CC(=O)O1 C7H7O4 0 Marvin 26.1 7 2026-09-18 +POLY-OH-DEC-N SMILE CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCCCC)CC([O-])=O)O[*] C30H54O7 -1 Marvin 26.1 7 2026-09-18 +POLY-OH-NON-N SMILE CCCCCC[C@H](CC(=O)O[C@H](CCCCCC)CC(=O)O[C@H](CCCCCC)CC([O-])=O)O[*] C27H48O7 -1 Marvin 26.1 7 2026-09-18 +POLYNEURIDINE-ALDEHYDE SMILE COC(=O)[C@@]1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@@H]1\C(CN23)=C/C C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +POLYNEURIDINE-ALDEHYDE InChI InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17+,18+,21-/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +POLYNEURIDINE-ALDEHYDE InChIKey BRJNQOSDCDNITN-VDMSZYBVSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1/t2?,3-,6?,9+/m0/s1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 +PRECURSOR-Z InChIKey PWFXLXMPGSLEOZ-QQVWSJFJSA-M Marvin 26.1 7 2026-09-18 +PREGNA-4911-DIENE-320-DIONE SMILE CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 +PREGNA-4911-DIENE-320-DIONE InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16?,17?,18?,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 +PREGNA-4911-DIENE-320-DIONE InChIKey LCXMRSLFWMMCAS-GAYSYORFSA-N Marvin 26.1 7 2026-09-18 +PREGNAN-21-AL SMILE C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O C21H34O 0 Marvin 26.1 7 2026-09-18 +PREGNAN-21-AL InChI InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 C21H34O 0 Marvin 26.1 7 2026-09-18 +PREGNAN-21-AL InChIKey UJWPMRYSXHLYMB-XFNFOBRPSA-N Marvin 26.1 7 2026-09-18 +PREGNAN-21-OL SMILE C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO C21H36O 0 Marvin 26.1 7 2026-09-18 +PREGNAN-21-OL InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 +PREGNAN-21-OL InChIKey DBMUNIJZUYVPCQ-XFNFOBRPSA-N Marvin 26.1 7 2026-09-18 +PREGNANEDIOL SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H36O2 0 Marvin 26.1 7 2026-09-18 +PREGNANEDIOL InChI InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-18 +PREGNANEDIOL InChIKey YWYQTGBBEZQBGO-BERLURQNSA-N Marvin 26.1 7 2026-09-18 +PREGNENOLONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 +PREGNENOLONE InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 +PREGNENOLONE InChIKey ORNBQBCIOKFOEO-QGVNFLHTSA-N Marvin 26.1 7 2026-09-18 +PRENAL SMILE CC(C)=CC=O C5H8O 0 Marvin 26.1 7 2026-09-18 +PRENAL InChI InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 C5H8O 0 Marvin 26.1 7 2026-09-18 +PRENAL InChIKey SEPQTYODOKLVSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PRENOL SMILE CC(C)=CCO C5H10O 0 Marvin 26.1 7 2026-09-18 +PRENOL InChI InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 C5H10O 0 Marvin 26.1 7 2026-09-18 +PRENOL InChIKey ASUAYTHWZCLXAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PREPHENATE SMILE O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 +PREPHENATE InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ C10H8O6 -2 Marvin 26.1 7 2026-09-18 +PREPHENATE InChIKey FPWMCUPFBRFMLH-XGAOUMNUSA-L Marvin 26.1 7 2026-09-18 +PRISTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +PRISTANATE InChI InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +PRISTANATE InChIKey PAHGJZDQXIOYTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PRO SMILE [O-]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +PRO InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 +PRO InChIKey ONIBWKKTOPOVIA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +PRO-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +PROCLAVAMINATE SMILE [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +PROCLAVAMINATE InChI InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 +PROCLAVAMINATE InChIKey NMCINKPVAOXDJH-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 +PROCOLLAGEN-3-HYDROXY-L-PROLINE SMILE OC1CCN([*])[C@@H]1C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE SMILE [NH3+]C[C@@H](CC[C@H]([NH2+][*])C([*])=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H24N2O7 2 Marvin 26.1 7 2026-09-18 +PROCOLLAGEN-5-HYDROXY-L-LYSINE SMILE [NH3+]C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +PROCOLLAGEN-L-LYSINE SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +PROCOLLAGEN-L-PROLINE SMILE [*]N1CCC[C@H]1C([*])=O C5H7NO 0 Marvin 26.1 7 2026-09-18 +PROGESTERONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 +PROGESTERONE InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 +PROGESTERONE InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 +PROPANE-1-2-DIOL SMILE C[C@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 +PROPANE-1-2-DIOL InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 C3H8O2 0 Marvin 26.1 7 2026-09-18 +PROPANE-1-2-DIOL InChIKey DNIAPMSPPWPWGF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +PROPANOL SMILE CCCO C3H8O 0 Marvin 26.1 7 2026-09-18 +PROPANOL InChI InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 C3H8O 0 Marvin 26.1 7 2026-09-18 +PROPANOL InChIKey BDERNNFJNOPAEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PROPENE SMILE CC=C C3H6 0 Marvin 26.1 7 2026-09-18 +PROPENE InChI InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 C3H6 0 Marvin 26.1 7 2026-09-18 +PROPENE InChIKey QQONPFPTGQHPMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PROPIONAMIDE SMILE CCC(O)=N C3H7NO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 +PROPIONYL-COA InChIKey QAQREVBBADEHPA-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 +PROPIONYL-P SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 +PROPIONYL-P InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 +PROPIONYL-P InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PROPIONYL_ADENYLATE SMILE CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H18N5O8P 0 Marvin 26.1 7 2026-09-18 +PROPIONYL_ADENYLATE InChI InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1 C13H18N5O8P 0 Marvin 26.1 7 2026-09-18 +PROPIONYL_ADENYLATE InChIKey ZGNGGJLVZZHLQM-ZRFIDHNTSA-N Marvin 26.1 7 2026-09-18 +PROSTAGLANDIN-H2 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 +PROSTAGLANDIN-H2 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 +PROSTAGLANDIN-H2 InChIKey YIBNHAJFJUQSRA-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 +PROT-CYS SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +PROTEIN-C-TERMINAL-S-ETC-CYSTEINE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C20H32N2O3S 0 Marvin 26.1 7 2026-09-18 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CC1OC(C)C2=C(C1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2C(O)C(C)OC(C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-18 +PROTOAPHIN-AGLUCONE InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1 C30H27O11 -1 Marvin 26.1 7 2026-09-18 +PROTOAPHIN-AGLUCONE InChIKey KLZOEWZFKUESNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PROTOHEME SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 +PROTOHEME InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 +PROTOHEME InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 +PROTOPINE SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-18 +PROTOPINE InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C20H19NO5 0 Marvin 26.1 7 2026-09-18 +PROTOPINE InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PROTOPORPHYRINOGEN SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 +PROTOPORPHYRINOGEN InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 +PROTOPORPHYRINOGEN InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PROTOPORPHYRIN_IX SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 +PROTOPORPHYRIN_IX InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 +PROTOPORPHYRIN_IX InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-18 +PRPP SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 +PRPP InChI InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 +PRPP InChIKey PQGCEDQWHSBAJP-TXICZTDVSA-I Marvin 26.1 7 2026-09-18 +PSEUDOCUMENE SMILE Cc1ccc(C)c(C)c1 C9H12 0 Marvin 26.1 7 2026-09-18 +PSEUDOCUMENE InChI InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 C9H12 0 Marvin 26.1 7 2026-09-18 +PSEUDOCUMENE InChIKey GWHJZXXIDMPWGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PSEUDOTROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 +PSEUDOTROPINE InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C8H16NO 1 Marvin 26.1 7 2026-09-18 +PSEUDOTROPINE InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-O Marvin 26.1 7 2026-09-18 +PSEUDOURIDINE-5-P SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 +PSEUDOURIDINE-5-P InChI InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 +PSEUDOURIDINE-5-P InChIKey MOBMOJGXNHLLIR-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 +PSICOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +PSICOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +PSICOSE InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-18 +PSICOSELYSINE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +PSICOSELYSINE InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 +PSICOSELYSINE InChIKey BFSYFTQDGRDJNV-CDEVMZEPSA-O Marvin 26.1 7 2026-09-18 +PSYCHOSINE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 +PSYCHOSINE InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 +PSYCHOSINE InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-18 +PTEROATE SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc12 C14H12N6O3 0 Marvin 26.1 7 2026-09-18 +PTEROATE InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) C14H12N6O3 0 Marvin 26.1 7 2026-09-18 +PTEROATE InChIKey JOAQINSXLLMRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PTEROCARPANS SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C2([*])Oc3c(c([*])c([*])c([*])c3[*])C12[*] C15HO2 0 Marvin 26.1 7 2026-09-18 +PTS-I-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +PTS-I-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +PTSH-MONOMER SMILE [*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C6H8N3O 1 Marvin 26.1 7 2026-09-18 +PTSH-PHOSPHORYLATED SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +PTSI-MONOMER SMILE [*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C6H8N3O 1 Marvin 26.1 7 2026-09-18 +PTSI-PHOSPHORYLATED SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +PURINE SMILE c1nc2cncnc2[nH]1 C5H4N4 0 Marvin 26.1 7 2026-09-18 +PURINE InChI InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) C5H4N4 0 Marvin 26.1 7 2026-09-18 +PURINE InChIKey KDCGOANMDULRCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PUROMYCIN SMILE COc1ccc(CC([NH3+])C([O-])=N[C@H]2[C@H](CO)O[C@@H]([C@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 +PUROMYCIN InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16-,18-,22-/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 +PUROMYCIN InChIKey RXWNCPJZOCPEPQ-IILKTRGOSA-N Marvin 26.1 7 2026-09-18 +PUTRESCINE SMILE [NH3+]CCCC[NH3+] C4H14N2 2 Marvin 26.1 7 2026-09-18 +PUTRESCINE InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 C4H14N2 2 Marvin 26.1 7 2026-09-18 +PUTRESCINE InChIKey KIDHWZJUCRJVML-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +PYL-tRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +PYOCYANINE-RED SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 +PYOCYANINE-RED InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-18 +PYOCYANINE-RED InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRAZINAMIDE SMILE OC(=N)c1cnccn1 C5H5N3O 0 Marvin 26.1 7 2026-09-18 +PYRAZINAMIDE InChI InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) C5H5N3O 0 Marvin 26.1 7 2026-09-18 +PYRAZINAMIDE InChIKey IPEHBUMCGVEMRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRAZINOIC-ACID SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 +PYRAZINOIC-ACID InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 +PYRAZINOIC-ACID InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PYRAZOLE SMILE c1cn[nH]c1 C3H4N2 0 Marvin 26.1 7 2026-09-18 +PYRAZOLE InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C3H4N2 0 Marvin 26.1 7 2026-09-18 +PYRAZOLE InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRAZOLIDINE SMILE C1CNNC1 C3H8N2 0 Marvin 26.1 7 2026-09-18 +PYRAZOLIDINE InChI InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2 C3H8N2 0 Marvin 26.1 7 2026-09-18 +PYRAZOLIDINE InChIKey USPWKWBDZOARPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRIDINE SMILE c1ccncc1 C5H5N 0 Marvin 26.1 7 2026-09-18 +PYRIDINE InChI InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H C5H5N 0 Marvin 26.1 7 2026-09-18 +PYRIDINE InChIKey JUJWROOIHBZHMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRIDOXAL SMILE Cc1ncc(CO)c(C=O)c1O C8H9NO3 0 Marvin 26.1 7 2026-09-18 +PYRIDOXAL InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-18 +PYRIDOXAL InChIKey RADKZDMFGJYCBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRIDOXAL_PHOSPHATE SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-18 +PYRIDOXAL_PHOSPHATE InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-18 +PYRIDOXAL_PHOSPHATE InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PYRIDOXAMINE SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-18 +PYRIDOXAMINE InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-18 +PYRIDOXAMINE InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +PYRIDOXAMINE-5P SMILE Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 +PYRIDOXAMINE-5P InChI InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 +PYRIDOXAMINE-5P InChIKey ZMJGSOSNSPKHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PYRIDOXINE SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-18 +PYRIDOXINE InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-18 +PYRIDOXINE InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRIDOXINE-5P SMILE Cc1ncc(COP([O-])([O-])=O)c(CO)c1O C8H10NO6P -2 Marvin 26.1 7 2026-09-18 +PYRIDOXINE-5P InChI InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C8H10NO6P -2 Marvin 26.1 7 2026-09-18 +PYRIDOXINE-5P InChIKey WHOMFKWHIQZTHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PYRIMIDINE-5-NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C[NH+]=CC=C1 C9H14N2O7P -1 Marvin 26.1 7 2026-09-18 +PYRIMIDINE-5-NUCLEOTIDE InChI InChI=1S/C9H15N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,6-9,12-13H,4-5H2,(H2,14,15,16)/p-1/t6-,7-,8-,9-/m1/s1 C9H14N2O7P -1 Marvin 26.1 7 2026-09-18 +PYRIMIDINE-5-NUCLEOTIDE InChIKey IMMVEDGQFAPQQH-FNCVBFRFSA-M Marvin 26.1 7 2026-09-18 +PYRIMIDINE-RING SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-18 +PYRIMIDINE-RING InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-18 +PYRIMIDINE-RING InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYROGALLOL SMILE Oc1cccc(O)c1O C6H6O3 0 Marvin 26.1 7 2026-09-18 +PYROGALLOL InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 +PYROGALLOL InChIKey WQGWDDDVZFFDIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +PYRROLE-2-CARBOXYLATE SMILE [O-]C(=O)c1ccc[nH]1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 +PYRROLE-2-CARBOXYLATE InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 +PYRROLE-2-CARBOXYLATE InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +PYRROLIDINE SMILE C1CC[NH2+]C1 C4H10N 1 Marvin 26.1 7 2026-09-18 +PYRROLIDINE InChI InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1 C4H10N 1 Marvin 26.1 7 2026-09-18 +PYRROLIDINE InChIKey RWRDLPDLKQPQOW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +PYRROLINE-HYDROXY-CARBOXYLATE SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +PYRROLINE-HYDROXY-CARBOXYLATE InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 +PYRROLINE-HYDROXY-CARBOXYLATE InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 +PYRUVATE SMILE CC(=O)C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 +PYRUVATE InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C3H3O3 -1 Marvin 26.1 7 2026-09-18 +PYRUVATE InChIKey LCTONWCANYUPML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Palmitoleoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +Palmitoleoyl-lipid SMILE CCCCCC\C=C/CCCCCCCC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 +Palmitoleoyl-phospholipid SMILE CCCCCC\C=C/CCCCCCCC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 +Palmitoyl-ACPs SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +Palmitoyl-DL-carnitine SMILE CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-18 +Palmitoyl-DL-carnitine InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3 C23H45NO4 0 Marvin 26.1 7 2026-09-18 +Palmitoyl-DL-carnitine InChIKey XOMRRQXKHMYMOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Palmitoyl-PKS2 SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +Palmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +Palmitoyl-lipid SMILE CCCCCCCCCCCCCCCC([*])=O C16H31O 0 Marvin 26.1 7 2026-09-18 +Paramylon SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 +Partially-Acetylated-Chitosans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3[NH3+])[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1[*] C34H61N5O21 2 Marvin 26.1 7 2026-09-18 +PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Pectin SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1[*] C21H30O17 0 Marvin 26.1 7 2026-09-18 +PedD-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PedF-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PedF-intermediate-1 SMILE C[C@H]1O[C@@](O)(CC(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C26H43N4O12PS 0 Marvin 26.1 7 2026-09-18 +PedF-intermediate-2 SMILE C[C@H]1O[C@@](O)(CC(=O)NC[C@@H](O)C[C@@H](O)C(C)(C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C34H57N4O14PS 0 Marvin 26.1 7 2026-09-18 +PedF-intermediate-3 SMILE C[C@H]1O[C@@](O)(CC(=O)NC[C@@H]2C[C@@H](O)C(C)(C)C(C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O2)CC(=C)[C@H]1C C36H61N4O15PS 0 Marvin 26.1 7 2026-09-18 +PedI-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PedI-intermediate-1 SMILE C[C@@H](O)[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O11PS 0 Marvin 26.1 7 2026-09-18 +PedI-intermediate-2 SMILE C[C@@H](O)[C@H](C)C(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H39N3O13PS -1 Marvin 26.1 7 2026-09-18 +PedI-intermediate-3 SMILE C[C@@H](O)[C@H](C)C(\CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H37N3O12PS -1 Marvin 26.1 7 2026-09-18 +PedI-intermediate-4 SMILE C[C@@H](O)[C@H](C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 +PedI-intermediate-5 SMILE C[C@H]1O[C@@](O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C24H40N3O11PS 0 Marvin 26.1 7 2026-09-18 +PedN-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Pentapeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C10H12N5O6 0 Marvin 26.1 7 2026-09-18 +Pentitols SMILE OCC(O)C(O)C(O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +Pentitols InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 C5H12O5 0 Marvin 26.1 7 2026-09-18 +Pentitols InChIKey HEBKCHPVOIAQTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Pep-Ile-or-Leu-or-Val-Phe-Gly-His SMILE [O-]C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C21H25N7O6 1 Marvin 26.1 7 2026-09-18 +Pep-Ile-or-Leu-or-Val-Phe-Gly-His-Asp SMILE [O-]C(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C27H31N9O9 1 Marvin 26.1 7 2026-09-18 +PepB-Aminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Peptidase-1-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Peptide-3-hydroxy-L-Aspartates SMILE OC([C@H]([NH2+][*])C([*])=O)C([O-])=O C4H5NO4 0 Marvin 26.1 7 2026-09-18 +Peptide-C-terminal-Glycines SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Peptide-Holder-Alternative SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +Peptide-N-terminal-L-Ala-g-D-Glu-Lys SMILE C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]([*])C([*])=O)C([O-])=O C16H28N5O6 1 Marvin 26.1 7 2026-09-18 +Peptide-Peptidoglycan-NAcMur SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O20 -1 Marvin 26.1 7 2026-09-18 +Peptide-With-YG SMILE Oc1ccc(C[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)NCC([*])=O)cc1 C13H15N3O4 1 Marvin 26.1 7 2026-09-18 +Peptide-containing-Aspartate SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +Peptide-containing-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C10H18N4O3 2 Marvin 26.1 7 2026-09-18 +Peptide-containing-Lysine-or-Arginines SMILE [*]CCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C9H13N3O3 1 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N5O3 1 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Aspartate SMILE [O-]C(=O)C[C@H]([NH2+][*])C([O-])=O C4H5NO4 -1 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Glycine SMILE [O-]C(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-L-alanine SMILE C[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C5H8N2O3 0 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N3O3 1 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Lysine-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C14H29N7O4 2 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Lysine-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C14H29N5O4 2 Marvin 26.1 7 2026-09-18 +Peptide-with-C-terminal-Lysine-or-Arginine SMILE [O-]C(=O)[C@H](CCC[*])NC(=O)[C@H]([*])[NH2+][*] C7H11N2O3 0 Marvin 26.1 7 2026-09-18 +Peptide-with-N-terminal-Alanine SMILE C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 +Peptide-with-N-terminal-Arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2 2 Marvin 26.1 7 2026-09-18 +Peptide-with-N-terminal-Aspartate SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H]([*])C([*])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 +Peptide-with-N-terminal-Cysteine SMILE [NH3+][C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C5H9N2O2S 1 Marvin 26.1 7 2026-09-18 +Peptide-with-N-terminal-Leucine SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +Peptide-with-N-terminal-Lysine SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N3O2 2 Marvin 26.1 7 2026-09-18 +Peptide-with-internal-arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C10H18N6O3 2 Marvin 26.1 7 2026-09-18 +Peptide-with-internal-glycine SMILE [*][NH2+][C@@H]([*])C(=O)NCC(=O)N[C@@H]([*])C([*])=O C6H8N3O3 1 Marvin 26.1 7 2026-09-18 +Peptide-with-penultimate-Glycine SMILE [O-]C(=O)[C@H]([*])NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C6H8N3O4 0 Marvin 26.1 7 2026-09-18 +Peptides SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Peptides-holder SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2 0 Marvin 26.1 7 2026-09-18 +Peptides-with-Lys-Arg-bond SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C16H31N8O4 3 Marvin 26.1 7 2026-09-18 +Peptides-with-Lys-Lys-bond SMILE [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C16H31N6O4 3 Marvin 26.1 7 2026-09-18 +Peptides-with-pro-in-3rd-position SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N1CCC[C@H]1C(=O)N[C@@H]([*])C([*])=O C11H15N4O4 1 Marvin 26.1 7 2026-09-18 +Peptidoglyan-DAP-5peptide-segment SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H62N8O22 -2 Marvin 26.1 7 2026-09-18 +Peptidoglycan-DD-crosslinks SMILE C[C@@H](NC(=O)[C@H](CCCC([*])NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C127H201N14O43P2 -4 Marvin 26.1 7 2026-09-18 +Peptidoglycan-Dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C78H126N16O39 -2 Marvin 26.1 7 2026-09-18 +Peptidoglycan-GlcNAC SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O20 -1 Marvin 26.1 7 2026-09-18 +Peptidoglycan-LD-crosslinks SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([*])NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C69H106N13O35 -2 Marvin 26.1 7 2026-09-18 +Peptidoglycan-Monomer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H64N8O20 -1 Marvin 26.1 7 2026-09-18 +Peptidoglycan-With-Cle-Pentagly-Bridges SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C95H155N27O46 0 Marvin 26.1 7 2026-09-18 +Peptidoglycan-With-Cleaved-Nac SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H]([*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)[C@H]1NC(C)=O C82H129N6O21P2 -4 Marvin 26.1 7 2026-09-18 +Peptidoglycan-dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H214N16O45P2 -4 Marvin 26.1 7 2026-09-18 +Peptidoglycan-tetrapeptides SMILE C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C([O-])=O)C([O-])=O C17H30N5O7 0 Marvin 26.1 7 2026-09-18 +Peptidoglycan-with-DAP-pentapeptide SMILE C[C@@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +Peptidoglycan-with-DAP-pentapeptide InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75+,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 +Peptidoglycan-with-DAP-pentapeptide InChIKey OXJNZXDFVLDLEI-SCFQAJETSA-C Marvin 26.1 7 2026-09-18 +Peptidoglycan-with-L-lysine-pentapeptide SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H215N16O45P2 -4 Marvin 26.1 7 2026-09-18 +Peptidoglycans SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C78H124N16O39 -2 Marvin 26.1 7 2026-09-18 +Peptidyl-Carrier-Protein-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Peptidyl-Dipeptidase-A-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4 0 Marvin 26.1 7 2026-09-18 +Peptidyl-Dipeptidase-B-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4 0 Marvin 26.1 7 2026-09-18 +Peptidyl-Dipeptidase-Dcp-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4 0 Marvin 26.1 7 2026-09-18 +Peptidyl-Form-Lipoprotein-N-terminus SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H](CSC[C@H](COC([*])=O)OC([*])=O)C([*])=O C12H15N3O7S 1 Marvin 26.1 7 2026-09-18 +Perillyl-Alcohols SMILE CC(=C)C1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 +Perillyl-Alcohols InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 C10H16O 0 Marvin 26.1 7 2026-09-18 +Perillyl-Alcohols InChIKey NDTYTMIUWGWIMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Perillyl-CoA SMILE CC(=C)C1CCC(=CC1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +Perillyl-CoA InChI InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 +Perillyl-CoA InChIKey OXKCUIYSFSJEKA-GIOVMEBGSA-I Marvin 26.1 7 2026-09-18 +Peroxides SMILE [*]OO[*] O2 0 Marvin 26.1 7 2026-09-18 +Persulfurated-L-cysteine-desulfurases SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Perthiols SMILE SS[*] HS2 0 Marvin 26.1 7 2026-09-18 +Petrosel-2-enoyl-ACPs SMILE CCCCCCCCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +Petroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 +Phe-Phenylalanine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccccc1 C23H36N4O9PS 1 Marvin 26.1 7 2026-09-18 +Phenolcarboxyphthiodiolenones SMILE CC(C([O-])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C32H51O6 -1 Marvin 26.1 7 2026-09-18 +Phenolic-Donors SMILE Oc1ccc([*])cc1 C6H5O 0 Marvin 26.1 7 2026-09-18 +Phenolphthiocerol-A SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C32H58O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiocerol-B SMILE CO[C@H](C)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H56O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiocerols SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H55O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiodiolenone SMILE C\C(=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(=O)C[*] C30H49O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiodiolenone-A SMILE CCC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H52O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiodiolenone-B SMILE CC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C30H50O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiodiolone SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(=O)C[*] C30H51O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiodiolone-A SMILE CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H54O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiodiolone-B SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(C)=O C30H52O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiotriol SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)[C@H](O)C[*] C30H53O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiotriol-A SMILE CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H56O4 0 Marvin 26.1 7 2026-09-18 +Phenolphthiotriol-B SMILE C[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C30H54O4 0 Marvin 26.1 7 2026-09-18 +Phenols SMILE Oc1c([*])c([*])c([*])c([*])c1[*] C6HO 0 Marvin 26.1 7 2026-09-18 +Phenothiazines SMILE N1c2ccccc2Sc2ccccc12 C12H9NS 0 Marvin 26.1 7 2026-09-18 +Phenothiazines InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H C12H9NS 0 Marvin 26.1 7 2026-09-18 +Phenothiazines InChIKey WJFKNYWRSNBZNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Phenoxyl-rad-of-phenolic-donors SMILE [O]c1ccc([*])cc1 C6H4O 0 Marvin 26.1 7 2026-09-18 +Phenyl-Acetates SMILE CC(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C8H3O2 0 Marvin 26.1 7 2026-09-18 +Phenyl-cobamides SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4\C(=C/C5=N/C(=C(C)\C6=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[CoH--]34[*])/[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C59H86CoN11O15P 0 Marvin 26.1 7 2026-09-18 +Phenylalkanoates SMILE OC(=O)[*]Cc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 +Phenylalkanoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]Cc1ccccc1 C29H39N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Phosphatase-2A-leucine SMILE CC(C)C[C@H]([NH2+][*])C([O-])=O C6H12NO2 0 Marvin 26.1 7 2026-09-18 +Phosphatase-2A-leucine-methyl-ester SMILE COC(=O)[C@H](CC(C)C)[NH2+][*] C7H15NO2 1 Marvin 26.1 7 2026-09-18 +Phosphatidyl-myo-inositol-6-acyl-mannose SMILE O[C@H]1[C@H](O)[C@@H](COC([*])=O)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H]1O C18H25O19P -1 Marvin 26.1 7 2026-09-18 +Phosphatidyl-myo-inositol-Man-6-acyl-Man SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C24H35O24P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-32-0 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-32-1 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-34-0 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-34-1 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-34-2 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-34-3 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-34-4 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylglycerols-40-8 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 +Phosphatidylinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 +Phosphinates SMILE [O-]P([*])=O HO2P -1 Marvin 26.1 7 2026-09-18 +Phospho-alpha-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3COP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H39O24P -2 Marvin 26.1 7 2026-09-18 +Phospho-erythrulosamine-lysine-protein SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 +Phosphoacetylglucosamine-Mutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Phosphoacetylglucosamine-Mutase-P SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Phosphocholine-Glycoconjugates SMILE C[N+](C)(C)CCOP([O-])(=O)O[*] C5H13NO4P 0 Marvin 26.1 7 2026-09-18 +Phosphocholine-Lipopolysaccahrides SMILE C[N+](C)(C)CCOP([O-])(=O)O[*] C5H13NO4P 0 Marvin 26.1 7 2026-09-18 +Phosphoglucomutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Phosphoglucosamine-Mutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Phosphoglycerides SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 +Phospholipid-Cis-Olefinic-Fatty-Acids SMILE CC\C=C/CCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-Cyclopropane-Fatty-Acids SMILE CCC1CC1CCCCCCCC([*])=O C13H23O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-Oleate SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-Olefinic-Fatty-Acids SMILE CCC=CCCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-Trans-Olefinic-Fatty-Acids SMILE CC\C=C\CCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-cis-vaccenate SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-elaidate SMILE CCCCCCCC\C=C\CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-palmitelaidate SMILE CCCCCC\C=C\CCCCCCCC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 +Phospholipid-trans-vaccenate SMILE CCCCCC\C=C\CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Phospholipids SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 +Phosphomannans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@H](OP([O-])(=O)O[*])[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C36H61O34P -1 Marvin 26.1 7 2026-09-18 +Phosphorylated-Caldesmon-Proteins SMILE [O-][P](=O)(=O)O* HO4P -1 Marvin 26.1 7 2026-09-18 +Phosphorylated-Phosphoglucosamine-Mutase SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Phosphorylated-beta-phosphoglucomutase SMILE [O-]P([O-])(=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO6P -1 Marvin 26.1 7 2026-09-18 +Phosphorylated-phosphoglucomutase SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Phosphoserines SMILE [NH3+]C(COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +Phosphoserines InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 +Phosphoserines InChIKey BZQFBWGGLXLEPQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PhsA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PhsB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PhsC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Phthioceranic-Acids SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H]([*])CCC[*])C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C26H49O2 -1 Marvin 26.1 7 2026-09-18 +Phthioceranyl-CoA SMILE C[C@H](C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C[C@@H](C)C[C@@H](C)C[C@@H]([*])CCC[*] C47H81N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Phthiocerol-A SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C28H57O3 0 Marvin 26.1 7 2026-09-18 +Phthiocerol-B SMILE COC(C)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCC[*] C27H55O3 0 Marvin 26.1 7 2026-09-18 +Phthiocerols SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H54O3 0 Marvin 26.1 7 2026-09-18 +Phthiodiolenone-A SMILE CCC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H51O3 0 Marvin 26.1 7 2026-09-18 +Phthiodiolenone-B SMILE CC(=O)C(\C)=C\CCCC(O)CC(O)CCCCCCCCCCCCCCC[*] C26H49O3 0 Marvin 26.1 7 2026-09-18 +Phthiodiolenones SMILE C\C(=C/CCCC(O)CC(O)CCCCCCCCCCCCCCC[*])C(=O)C[*] C26H48O3 0 Marvin 26.1 7 2026-09-18 +Phthiodiolone-A SMILE CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H53O3 0 Marvin 26.1 7 2026-09-18 +Phthiodiolone-B SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])C(C)=O C26H51O3 0 Marvin 26.1 7 2026-09-18 +Phthiodiolones SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])C(=O)C[*] C26H50O3 0 Marvin 26.1 7 2026-09-18 +Phthiotriols SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])[C@H](O)C[*] C26H52O3 0 Marvin 26.1 7 2026-09-18 +Phthiotriols-A SMILE CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H55O3 0 Marvin 26.1 7 2026-09-18 +Phthiotriols-B SMILE C[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C26H53O3 0 Marvin 26.1 7 2026-09-18 +Phycocyanobilins SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C\C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycocyanobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycocyanobilins InChIKey INPDFIMLLXXDOQ-UAWLBFNISA-K Marvin 26.1 7 2026-09-18 +Phycoerythrobilins SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/N=C(C[C@@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycoerythrobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,27-14-,28-15-/t19-,26+/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycoerythrobilins InChIKey IGJXAXFFKKRFKU-KIDFMOEESA-K Marvin 26.1 7 2026-09-18 +Phycourobilins SMILE CCC1=C(C)C(O)=N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3N=C([O-])C(CC)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycourobilins InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15-/t26-,27+/m1/s1 C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycourobilins InChIKey KDCCOOGTVSRCHX-YYVBKQGDSA-K Marvin 26.1 7 2026-09-18 +Phycoviolobilins SMILE CCC1=C(C)C(=CC2=[NH+]\C(=C/c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycoviolobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13?,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 +Phycoviolobilins InChIKey TXDMUDAXGMSXPS-BXLPSJFGSA-K Marvin 26.1 7 2026-09-18 +Phytoceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C19H37NO4 0 Marvin 26.1 7 2026-09-18 +Phytochromobilins SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +Phytochromobilins InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 +Phytochromobilins InChIKey DKMLMZVDTGOEGU-UAWLBFNISA-K Marvin 26.1 7 2026-09-18 +Phytosphingosines SMILE [NH3+][C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H39NO3 1 Marvin 26.1 7 2026-09-18 +Pi SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 +Pi InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 +Pi InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +PigG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PigG-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +PigG-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +PigH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PigH-3-oxo-3-1H-pyrrol-2-yl-propanoate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc[nH]1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +PigJ SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PigJ-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +Pimeloyl-ACP-methyl-esters SMILE COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O11PS 0 Marvin 26.1 7 2026-09-18 +Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O C21H35N3O11PS -1 Marvin 26.1 7 2026-09-18 +Pivaloyl-AprA SMILE CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PS 0 Marvin 26.1 7 2026-09-18 +Plant-Arabinogalactans-I SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C39H64O33 0 Marvin 26.1 7 2026-09-18 +Plant-Arabinogalactans-II SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@H]5O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)O[C@@H](O[C@H]8[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H](O[*])[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C49H80O41 0 Marvin 26.1 7 2026-09-18 +Plant-Ceramide-Phosphate SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H37NO6P -2 Marvin 26.1 7 2026-09-18 +Plant-Ceramides-I SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 +Plant-Ceramides-II SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 +Plant-Ceramides-III SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4 0 Marvin 26.1 7 2026-09-18 +Plant-Ceramides-IV SMILE CCCCCCCCCC=CCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4 0 Marvin 26.1 7 2026-09-18 +Plant-ceramides-V SMILE CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)[*] C20H40NO5 0 Marvin 26.1 7 2026-09-18 +Plasmalogens SMILE [O-]P(=O)(O[*])OC[C@@H](CO\C=C\[*])OC([*])=O C6H7O7P -1 Marvin 26.1 7 2026-09-18 +Plasmanyl-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@@H](COC[*])OC([*])=O C5H7O7P -1 Marvin 26.1 7 2026-09-18 +Plasmanylcholine SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C10H20NO7P 0 Marvin 26.1 7 2026-09-18 +Plastocyanin-Reduced SMILE [*][*][Cu+]([*][*])([*][*])[*][*] Cu 1 Marvin 26.1 7 2026-09-18 +Plastocyanins SMILE [*][*][Cu]([*][*])([*][*])[*][*] Cu 0 Marvin 26.1 7 2026-09-18 +Plastoquinols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 +Plastoquinols InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 +Plastoquinols InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +PltL-Cl-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)[nH]1 C19H28ClN4O9PS 0 Marvin 26.1 7 2026-09-18 +PltL-Cl2-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Cl)c(Cl)[nH]1 C19H27Cl2N4O9PS 0 Marvin 26.1 7 2026-09-18 +PltL-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +PltL-Pre-Pyoluteorin SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(=O)CC(=O)c1cc(Cl)c(Cl)[nH]1 C25H35Cl2N4O12PS 0 Marvin 26.1 7 2026-09-18 +PltL-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +PmsE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PmsG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Poly-3-hydroxyoctanoate SMILE CCCCC[C@H](CC(=O)O[C@H](CCCCC)CC(=O)O[C@H](CCCCC)CC([O-])=O)O[*] C24H42O7 -1 Marvin 26.1 7 2026-09-18 +Poly-6-Phosphogluco-Maltodextrins SMILE OC1O[C@H](CO[*])[C@@H](O[C@H]2O[C@H](CO[*])[C@@H](O[C@H]3O[C@H](CO[*])[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C18H28O15 0 Marvin 26.1 7 2026-09-18 +Poly-A-Tails SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 +Poly-ADP-Riboses SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@@H](O[*])[C@H](O)[C@@H]4O)O[C@H]3n3cnc4c(N)[nH+]cnc34)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C45H59N15O40P6 -4 Marvin 26.1 7 2026-09-18 +Poly-Gamma-D-Glutamate SMILE [O-]C(=O)[C@H]([*])CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12 -4 Marvin 26.1 7 2026-09-18 +Poly-Gamma-Glutamates SMILE [O-]C(=O)C([*])CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12 -4 Marvin 26.1 7 2026-09-18 +Poly-Gamma-Glutamylcysteine-Glycines SMILE [O-]C(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C18H26N5O10S2 -2 Marvin 26.1 7 2026-09-18 +Poly-Gamma-L-Glutamate SMILE [O-]C(=O)[C@@H]([*])CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12 -4 Marvin 26.1 7 2026-09-18 +Poly-Hydroxybutyrate SMILE C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O)O[*] C12H18O7 -1 Marvin 26.1 7 2026-09-18 +Poly-Ribosyl-Ribitol-P SMILE OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O[*])O[C@@H]2CO)[C@H](O)[C@@H]1O C20H37O23P2 -2 Marvin 26.1 7 2026-09-18 +Poly-beta-D-Mannuronate SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[*])[C@H](O)[C@@H]5O)C([O-])=O)[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C30H35O31 -5 Marvin 26.1 7 2026-09-18 +Polyhydroxyalkanoates SMILE [O-]C(=O)C[C@@H]([*])OC(=O)C[C@@H]([*])OC(=O)C[C@@H]([*])O[*] C9H9O7 -1 Marvin 26.1 7 2026-09-18 +Polyisoprenyl-Diphosphates SMILE C\C(C[*])=C/COP([O-])(=O)OP(O)([O-])=O C5H9O7P2 -2 Marvin 26.1 7 2026-09-18 +Polyisoprenyl-Monophosphates SMILE C\C(C[*])=C/COP([O-])([O-])=O C5H8O4P -2 Marvin 26.1 7 2026-09-18 +Polyketide-ACP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Polyketide-synthase-PKS13 SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Polymannose-GlcNAc SMILE CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O[*])[C@@H]2O)[C@@H]1O C14H23NO11 0 Marvin 26.1 7 2026-09-18 +Polymannuronates SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[*])[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C24H28O25 -4 Marvin 26.1 7 2026-09-18 +Polynucleotide-No-3P SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C15H19O16P3 -3 Marvin 26.1 7 2026-09-18 +Polynucleotides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C15H19O16P3 -3 Marvin 26.1 7 2026-09-18 +Polyphosphates SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([*])=O HO9P3 -3 Marvin 26.1 7 2026-09-18 +Polyprenyl-Mannosyl-Phosphates SMILE C\C(C[*])=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C11H19O9P -1 Marvin 26.1 7 2026-09-18 +Polysaccharides SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Polysaccharides-mannuronate-residues SMILE O[C@@H]1[C@H](O)C(O[*])O[C@@H]([C@@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +Polysaccharides-with-L-guluronates SMILE O[C@@H]1[C@H](O)C(O[*])O[C@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +Pombe-galactomannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](COC4O[C@H](CO[C@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H]3OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C42H70O36 0 Marvin 26.1 7 2026-09-18 +Pombe-pyruvoyl-galactomannans SMILE C[C@]1(OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)O[C@@H]4OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O1)C([O-])=O C45H71O38 -1 Marvin 26.1 7 2026-09-18 +Porphyran-With-Anhydrogalactose-Residues SMILE COC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H]5CO[C@@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C25H38O19 0 Marvin 26.1 7 2026-09-18 +Porphyrans SMILE COC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]3O)O[C@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1O C25H39O23S -1 Marvin 26.1 7 2026-09-18 +Porphyrins SMILE c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 C20H14N4 0 Marvin 26.1 7 2026-09-18 +Porphyrins InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C20H14N4 0 Marvin 26.1 7 2026-09-18 +Porphyrins InChIKey RKCAIXNGYQCCAL-CEVVSZFKSA-N Marvin 26.1 7 2026-09-18 +PpsAE-PKS-Protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +PqqA-Proteins SMILE Oc1ccc(C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CCC([O-])=O)[NH2+][*])C([*])=O)cc1 C20H22N5O8 0 Marvin 26.1 7 2026-09-18 +PqqA-Proteins-with-linked-Glu-Tyr SMILE Oc1ccc2C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CC(C([O-])=O)c1c2)[NH2+][*])C([*])=O C20H20N5O8 0 Marvin 26.1 7 2026-09-18 +PqsC SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +PqsC-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +PqsD SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +PqsD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Pre-Mitomycin-C-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2[C@@H](CO)[C@@H](O)[C@H]3[NH2+][C@H]3CNc2c1 C27H41N5O12PS 1 Marvin 26.1 7 2026-09-18 +Pre-Mycobactin SMILE CC1OC(=NC1C(=O)NC(CCCCN(O)C(=O)\C=C\CCCCCCCCCC[*])C(=O)OCCC(=O)NC1CCCCN(O)C1=O)c1ccccc1O C39H58N5O10 0 Marvin 26.1 7 2026-09-18 +Pre-mRNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 +Pre-mRNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 +Pre-mRNA-Containing-GA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)N1 C20H23N10O17P3 -2 Marvin 26.1 7 2026-09-18 +Pre-tRNA-3-prime-half-molecules SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 +Pre-tRNA-3-prime-half-molecules-5P SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +Pre-tRNA-5-prime-half-molecules SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O9P2 -2 Marvin 26.1 7 2026-09-18 +Pre-tRNA-5-prime-half-molecules-2P SMILE O[C@@H]1[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Primary-Aliphatic-Amides SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +Primary-Alkyl-Sulfate-Esters SMILE [O-]S(=O)(=O)OC[*] CH2O4S -1 Marvin 26.1 7 2026-09-18 +Primary-Amides SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 +Primary-Amines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 +Primary-Nitroalkanes SMILE [O-][N+]([*])=O NO2 0 Marvin 26.1 7 2026-09-18 +Pro-tRNA-2-O-MeCytidine4 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Pro-tRNA-2-O-MeCytidines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Pro-tRNA-Cytidine4 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Pro-tRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +Proansamitocin-intermediate-PKS SMILE CO\C(=C/C=C/C(C)Cc1cc(N)cc(O)c1)C(=O)CC(O)C(C)\C=C(/C)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H59N4O14PS 0 Marvin 26.1 7 2026-09-18 +Prolipoprotein-Cysteines SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Prolyl-PCP-AprL SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +Prolyltripeptides SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N1CCC[C@H]1C([O-])=O C9H13N3O4 0 Marvin 26.1 7 2026-09-18 +Propanoyl-ACP SMILE CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O9PS 0 Marvin 26.1 7 2026-09-18 +Propanoyl-SpnA SMILE CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O9PS 0 Marvin 26.1 7 2026-09-18 +Propionyl-CoA-CO2-ligases SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 +Prot-1-hydroxy-2-oxopropylalanine SMILE OCC(=O)C[C@H]([NH2+][*])C([*])=O C5H8NO3 1 Marvin 26.1 7 2026-09-18 +Prot-Alanines SMILE C[C@H]([NH2+][*])C([*])=O C3H6NO 1 Marvin 26.1 7 2026-09-18 +Prot-Glycinamides SMILE NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H8N3O2 1 Marvin 26.1 7 2026-09-18 +Protein-2-amino-5-hydroxy-6-oxohexanoate SMILE OC(CC[C@H]([NH2+][*])C([*])=O)C=O C6H10NO3 1 Marvin 26.1 7 2026-09-18 +Protein-2-amino-6-oxohexanoate SMILE [*][NH2+][C@@H](CCCC=O)C([*])=O C6H10NO2 1 Marvin 26.1 7 2026-09-18 +Protein-3-Hydroxy-L-Arginines SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 +Protein-3-O-Ubiquitinyl-L-threonine SMILE C[C@@H](OC(=O)C[NH2+][*])[C@H]([NH2+][*])C([*])=O C6H11N2O3 2 Marvin 26.1 7 2026-09-18 +Protein-3-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1CC([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +Protein-3S-hydroxy-L-lysine SMILE [NH3+]CCC[C@H](O)[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +Protein-5-hydroxy-L-lysine SMILE [NH3+]CC(O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 +Protein-6-N-octanoyl-lysine SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-Aggregates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Protein-Ala-2N-2S-Acetate SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](S)C([O-])=O C5H9N2O3S 0 Marvin 26.1 7 2026-09-18 +Protein-Ala-Ser-Gly SMILE C[C@H]([NH2+][*])C(=O)NC(CO)C(=O)NCC([*])=O C8H14N3O4 1 Marvin 26.1 7 2026-09-18 +Protein-Ala-ThiaGlu SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](SCC([O-])=O)C([O-])=O C7H10N2O5S -1 Marvin 26.1 7 2026-09-18 +Protein-Amino-Acids SMILE [*][NH2+]C([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 +Protein-Arginine-Aminocarbinol SMILE CC(=O)C(O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C9H18N4O3 2 Marvin 26.1 7 2026-09-18 +Protein-Arginine-Imidazolidine SMILE CC1(O)[NH+]=C(NCCC[C@H]([NH2+][*])C([*])=O)NC1O C9H18N4O3 2 Marvin 26.1 7 2026-09-18 +Protein-Arginine-MGH1 SMILE CC1N=C(NCCC[C@H]([NH2+][*])C([*])=O)NC1=O C9H15N4O2 1 Marvin 26.1 7 2026-09-18 +Protein-Arginine-Phosphates SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H13N4O4P 0 Marvin 26.1 7 2026-09-18 +Protein-C-terminal-L-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N5O3 1 Marvin 26.1 7 2026-09-18 +Protein-C-terminal-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 +Protein-Cysteine-Hemithioacetal SMILE CC(=O)C(O)SC[C@H]([NH2+][*])C([*])=O C6H10NO3S 1 Marvin 26.1 7 2026-09-18 +Protein-D-amino-Acids SMILE [*][NH2+][C@H]([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 +Protein-D-serines SMILE OC[C@@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Protein-Disulfides SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +Protein-Dithiols SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Protein-GalNAc-GlcNAc-D-Man-6P-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H43N3O20P -1 Marvin 26.1 7 2026-09-18 +Protein-GalNAc-GlcNAc-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H44N3O17 1 Marvin 26.1 7 2026-09-18 +Protein-GlcNAc-alpha-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 +Protein-Glutamates SMILE [O-]C(=O)CCC([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Protein-Glycines SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +Protein-His-FADH2 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)C3=C(Nc2cc1Cn1cncc1C[C@H]([NH2+][*])C([*])=O)C(=O)NC(=O)N3 C33H40N12O16P2 0 Marvin 26.1 7 2026-09-18 +Protein-His-FIN5O SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)C3=C(C(=O)NC(=O)[N-]3)[N+](=O)c2cc1Cn1c[nH+]cc1C[C@H]([NH2+][*])C([*])=O C33H39N12O17P2 1 Marvin 26.1 7 2026-09-18 +Protein-His-pppAACA-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)n4cnc(C[C@H]([NH2+][*])C([*])=O)c4)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)[C@H]1O C45H52N21O34P7 -5 Marvin 26.1 7 2026-09-18 +Protein-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +Protein-L-Amino-Acid-L-Serine SMILE OC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O3 1 Marvin 26.1 7 2026-09-18 +Protein-L-Amino-Acid-L-Threonine SMILE C[C@@H](O)[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C6H10N2O3 1 Marvin 26.1 7 2026-09-18 +Protein-L-Arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 +Protein-L-Asparagine SMILE NC(=O)C[C@H]([NH2+][*])C([*])=O C4H7N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-L-Aspartates SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +Protein-L-Hydroxylarginines SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 +Protein-L-Leucine SMILE CC(C)C[C@H]([NH2+][*])C([*])=O C6H12NO 1 Marvin 26.1 7 2026-09-18 +Protein-L-Methionine-S-Oxides SMILE CS(=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 +Protein-L-Ornithines SMILE [NH3+]CCC[C@H]([NH2+][*])C([*])=O C5H12N2O 2 Marvin 26.1 7 2026-09-18 +Protein-L-Ser-L-Asp SMILE OC[C@H]([NH2+][*])C(=O)N[C@@H](CC([O-])=O)C([*])=O C7H10N2O5 0 Marvin 26.1 7 2026-09-18 +Protein-L-Ser-or-L-Thr-L-Pro SMILE OC([*])[C@H]([NH2+][*])C(=O)N1CCC[C@H]1C([*])=O C8H12N2O3 1 Marvin 26.1 7 2026-09-18 +Protein-L-Ser-or-L-Thr-P-L-Pro SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C(=O)N1CCC[C@H]1C([*])=O C8H11N2O6P -1 Marvin 26.1 7 2026-09-18 +Protein-L-amino-Acids SMILE [*][NH2+][C@@H]([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 +Protein-L-amino-acid-L-cysteine SMILE SC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O2S 1 Marvin 26.1 7 2026-09-18 +Protein-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Protein-L-methionine SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 +Protein-L-methionine-R-S-oxides SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 +Protein-L-methionine-S-S-oxides SMILE C[S@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 +Protein-L-phenylalanine SMILE [*][NH2+][C@@H](Cc1ccccc1)C([*])=O C9H10NO 1 Marvin 26.1 7 2026-09-18 +Protein-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 +Protein-L-serines SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Protein-L-valine SMILE CC(C)[C@H]([NH2+][*])C([*])=O C5H10NO 1 Marvin 26.1 7 2026-09-18 +Protein-Lysine-Aminocarbinol SMILE CC(=O)C(O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C9H18N2O3 2 Marvin 26.1 7 2026-09-18 +Protein-Methyloxazole SMILE Cc1oc(nc1C([*])=O)[C@H]([*])[NH2+][*] C6H6N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-Methyloxazoline SMILE C[C@H]1OC(=N[C@@H]1C([*])=O)[C@H]([*])[NH2+][*] C6H8N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-N-6-octanoyl-lysines SMILE CCCCCCCC(=O)N[*] C8H16NO 0 Marvin 26.1 7 2026-09-18 +Protein-N-Nprime-omega-dimethyl-arginine SMILE CN\C(NCCC[C@H]([NH2+][*])C([*])=O)=[NH+]\C C8H18N4O 2 Marvin 26.1 7 2026-09-18 +Protein-N-Terminal-Prolines SMILE [*]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO 1 Marvin 26.1 7 2026-09-18 +Protein-N-acetyl-D-glucosamin-L-serine SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC([NH2+][*])C([*])=O C11H19N2O7 1 Marvin 26.1 7 2026-09-18 +Protein-N-acetyl-D-glucosamine-L-thr SMILE C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7 1 Marvin 26.1 7 2026-09-18 +Protein-N-methyl-histidines SMILE Cn1c[nH+]c(C[C@H]([NH2+][*])C([*])=O)c1 C7H11N3O 2 Marvin 26.1 7 2026-09-18 +Protein-N-omega-dimethyl-arginine SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C8H18N4O 2 Marvin 26.1 7 2026-09-18 +Protein-N-omega-methyl-arginine SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 +Protein-N-phosphohistidine SMILE [O-]P([O-])(=O)n1cnc(CC([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +Protein-N-terminal-5-oxo-prolines SMILE [*][C@H](NC(=O)[C@@H]1CCC(=O)N1)C([*])=O C7H8N2O3 0 Marvin 26.1 7 2026-09-18 +Protein-N-terminal-L-Arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([*])=O C6H15N4O 2 Marvin 26.1 7 2026-09-18 +Protein-N-terminal-L-Lysine SMILE [NH3+]CCCC[C@H]([NH3+])C([*])=O C6H15N2O 2 Marvin 26.1 7 2026-09-18 +Protein-N-terminal-L-threonine SMILE C[C@@H](O)[C@H]([NH3+])C([*])=O C4H9NO2 1 Marvin 26.1 7 2026-09-18 +Protein-N-terminal-N-Ac-L-threonine SMILE C[C@@H](O)[C@H](NC(C)=O)C([*])=O C6H10NO3 0 Marvin 26.1 7 2026-09-18 +Protein-N-trimethyl-L-lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +Protein-N5-alkylglutamines SMILE [*]CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-N5-methyl-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-N5-methyl-arginine SMILE CN(CCC[C@H]([NH2+][*])C([*])=O)C(N)=[NH2+] C7H16N4O 2 Marvin 26.1 7 2026-09-18 +Protein-N6-5-glutamyl-lysine-crosslinks SMILE [*][NH2+][C@@H](CCCCNC(=O)CC[C@H]([NH2+][*])C([*])=O)C([*])=O C11H19N3O3 2 Marvin 26.1 7 2026-09-18 +Protein-N6-5-glutamyl-serotonin SMILE Oc1ccc2[nH]cc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)c2c1 C15H18N3O3 1 Marvin 26.1 7 2026-09-18 +Protein-N6-acy-L-lysine SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-Ox-Disulfides SMILE [*][NH2+][C@H]1CSSC[C@H]([NH2+][*]NC1=O)C([*])=O C6H11N3O2S2 2 Marvin 26.1 7 2026-09-18 +Protein-Oxazole SMILE [*][NH2+][C@@H]([*])c1nc(co1)C([*])=O C5H4N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-Oxazoline SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CO1)C([*])=O C5H6N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-Phosphoserines SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Protein-Phosphothreonines SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 +Protein-Prolines SMILE [*]N1CCC[C@H]1C([*])=O C5H7NO 0 Marvin 26.1 7 2026-09-18 +Protein-Red-Disulfides SMILE SC[C@H]([NH2+][*])C(=O)N[*][NH2+][C@@H](CS)C([*])=O C6H13N3O2S2 2 Marvin 26.1 7 2026-09-18 +Protein-S-Acetyl-Cysteines SMILE CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H8NO2S 1 Marvin 26.1 7 2026-09-18 +Protein-S-Acyl-Cysteines SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2S 1 Marvin 26.1 7 2026-09-18 +Protein-S-farnesyl-L-cysteines SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOS 1 Marvin 26.1 7 2026-09-18 +Protein-S-methyl-L-cysteine SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 +Protein-S3-hydroxy-L-histidine SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)c1c[nH]cn1 C6H8N3O2 1 Marvin 26.1 7 2026-09-18 +Protein-Ser-3-O-Glu SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)OCC([NH2+][*])C([*])=O C8H13N2O5 1 Marvin 26.1 7 2026-09-18 +Protein-Ser-or-Thr-adenylate SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H16N6O8P 0 Marvin 26.1 7 2026-09-18 +Protein-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5P -1 Marvin 26.1 7 2026-09-18 +Protein-Serines SMILE OCC([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Protein-Thiazole SMILE [*][NH2+][C@@H]([*])c1nc(cs1)C([*])=O C5H4N2OS 1 Marvin 26.1 7 2026-09-18 +Protein-Thiazoline SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CS1)C([*])=O C5H6N2OS 1 Marvin 26.1 7 2026-09-18 +Protein-Thr-3-O-Glu SMILE C[C@@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)C([NH2+][*])C([*])=O C9H15N2O5 1 Marvin 26.1 7 2026-09-18 +Protein-Tyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 +Protein-ULC-ceramide-Gln SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*]OC(=O)CC[C@H]([NH2+][*])C([*])=O)[C@H](O)[*] C31H58N2O6 1 Marvin 26.1 7 2026-09-18 +Protein-With-C-Terminal-Pro SMILE [O-]C(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C7H10N2O3 0 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-Asn SMILE NC(=O)C[C@H]([NH3+])C([*])=O C4H8N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-D-AminoAcids SMILE [NH3+][C@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-Gly SMILE [NH3+]CC([*])=O C2H5NO 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-L-Amino-Acid SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-Met SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C7H13N2O2S 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-Pro SMILE [*][C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C([*])=O C7H11N2O2 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-Tryptophans SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([*])C([*])=O C13H14N3O2 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-X-Pro SMILE [NH3+][C@@H]([*])C(=O)N1CCC[C@H]1C(=O)N[C@H]([*])C([*])=O C9H13N3O3 1 Marvin 26.1 7 2026-09-18 +Protein-With-N-Terminal-X-Trp SMILE [NH3+][C@@H]([*])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([*])C([*])=O C15H16N4O3 1 Marvin 26.1 7 2026-09-18 +Protein-X-Ser-Protein SMILE OC[C@H](NC(=O)C([*])[NH2+][*])C([*])=O C5H8N2O3 1 Marvin 26.1 7 2026-09-18 +Protein-alpha-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO7 1 Marvin 26.1 7 2026-09-18 +Protein-alpha-L-Glutamates SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Protein-dehydrobutyrine SMILE C\C=C(/N[*])C([*])=O C4H5NO 0 Marvin 26.1 7 2026-09-18 +Protein-disaccharide-L-ser SMILE C[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C19H32N3O11 1 Marvin 26.1 7 2026-09-18 +Protein-erythrulosamines SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4 2 Marvin 26.1 7 2026-09-18 +Protein-flavinated-threonines SMILE C[C@@H](OP([O-])(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H]([NH2+][*])C([*])=O C21H26N5O10P 0 Marvin 26.1 7 2026-09-18 +Protein-formylglycine SMILE [*]N[C@@H](C=O)C([*])=O C3H3NO2 0 Marvin 26.1 7 2026-09-18 +Protein-fructosamines SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 +Protein-gamma-glutamates SMILE [O-]C(=O)[C@@H](CCC([*])=O)[NH2+][*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Protein-heptasaccharide-L-asn SMILE C[C@H]1O[C@H](NC(=O)CC([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O C60H98N9O36 1 Marvin 26.1 7 2026-09-18 +Protein-hydroxyprolines SMILE O[C@@H]1C[C@H](N([*])C1)C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 +Protein-nitrosothiol-L-alanine SMILE [*][NH2+][C@@H](CSN=O)C([*])=O C3H5N2O2S 1 Marvin 26.1 7 2026-09-18 +Protein-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +Protein-phospho-erythrulosamines SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 +Protein-phospho-fructosamines SMILE OC[C@@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 +Protein-phospho-psicosamines SMILE OC[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 +Protein-phospho-ribulosamines SMILE OC[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H21N2O8P 0 Marvin 26.1 7 2026-09-18 +Protein-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +Protein-psicosamines SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 +Protein-ribulosamines SMILE OC[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H22N2O5 2 Marvin 26.1 7 2026-09-18 +Protein-serine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H18N6O8P 1 Marvin 26.1 7 2026-09-18 +Protein-tauphospho-L-histidines SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 +Protein-threonine-adenylate SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@H]([NH2+][*])C([*])=O C14H20N6O8P 1 Marvin 26.1 7 2026-09-18 +Protein-trisaccharide-L-ser SMILE C[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C25H42N3O16 1 Marvin 26.1 7 2026-09-18 +Protein-tyrosine-O-sulfates SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5S 0 Marvin 26.1 7 2026-09-18 +Protein-tyrosine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8P 1 Marvin 26.1 7 2026-09-18 +Protein-tyrosine-phosphates SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5P -1 Marvin 26.1 7 2026-09-18 +Protein-with-C-terminal-L-glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C7H9N2O5 -1 Marvin 26.1 7 2026-09-18 +Protein-with-N-terminal-formylmethionine SMILE CSCC[C@H](NC=O)C(=O)N[C@@H]([*])C([*])=O C8H12N2O3S 0 Marvin 26.1 7 2026-09-18 +Protein-with-Pro-Pro-bond SMILE [*][NH2+][C@H]([*])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H]([*])C([*])=O C14H19N4O4 1 Marvin 26.1 7 2026-09-18 +Proteins-Basic-C-terminal-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 +Proteins-L-Threonines SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +Proteins-With-C-Terminal-Ser SMILE OC[C@H]([NH2+][*])C([O-])=O C3H6NO3 0 Marvin 26.1 7 2026-09-18 +Proteins-With-N-Terminal-Asp SMILE [NH3+][C@@H](CC([O-])=O)C([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Proteins-hydroxyproline-arabinofuranoses SMILE OC[C@@H]1OC(O[C@@H]2C[C@H](N([*])C2)C([*])=O)[C@H](O)[C@H]1O C10H15NO6 0 Marvin 26.1 7 2026-09-18 +Proteins-with-N-Terminal-L-Glutamate SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H]([*])C([*])=O C7H10N2O4 0 Marvin 26.1 7 2026-09-18 +Proteins-with-N-Terminal-L-Glutamine SMILE NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C7H12N3O3 1 Marvin 26.1 7 2026-09-18 +Proteins-with-N-terminal-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2 2 Marvin 26.1 7 2026-09-18 +Prothrombins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 +Protopanaxadiol-type-3OH-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H51O3 0 Marvin 26.1 7 2026-09-18 +Protopanaxadiol-type-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C30H50O3 0 Marvin 26.1 7 2026-09-18 +Protopanaxatriol-type-6OH-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C30H51O4 0 Marvin 26.1 7 2026-09-18 +Protopanaxatriol-type-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[*] C30H50O4 0 Marvin 26.1 7 2026-09-18 +Prx-Disulfide-Reductases SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Pseudolysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Pseudomonic-Acid-B-ACP SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C40H68N3O17PS 0 Marvin 26.1 7 2026-09-18 +Pseudomonic-Acids SMILE C[C@H](O)[C@H](C)C1[*]C1C[C@@]1([*])CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H42O8 -1 Marvin 26.1 7 2026-09-18 +Pseudomonoyl-CoAs SMILE C[C@H](O)[C@H](C)C1[*]C1C[C@@]1([*])CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C47H74N7O23P3S -3 Marvin 26.1 7 2026-09-18 +Pterins SMILE NC1=Nc2ncc([*])nc2C(=O)N1 C6H4N5O 0 Marvin 26.1 7 2026-09-18 +Pullulans SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C54H90O46 0 Marvin 26.1 7 2026-09-18 +Punicoyl-Lipid SMILE CCCC\C=C/C=C/C=C\CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +Pup-C-terminal-L-glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +Pup-C-terminal-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 +Purine-Bases SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Purine-Deoxyribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 +Purine-Diphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 +Purine-Mononucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +Purine-Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3 0 Marvin 26.1 7 2026-09-18 +Purine-Nucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +Purine-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 +Purine-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 +Purine-deoxyribonucleosides-5-P SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +Purine-deoxyribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 +Purine-deoxyribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 +Purine-deoxyribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4 -4 Marvin 26.1 7 2026-09-18 +Purine-ribonucleosides-5-P SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +Purine-ribonucleosides-5-PP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 +Purine-ribonucleosides-5-PPP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 +Purine-ribonucleosides-5-PPPP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O16P4 -4 Marvin 26.1 7 2026-09-18 +Pyochelinyl-PchF SMILE CN1[C@@H](CS[C@@H]1[C@H]1CSC(=N1)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N5O10PS3 0 Marvin 26.1 7 2026-09-18 +Pyoverdines SMILE Oc1cc2C=C(NC(=O)CC[*])C3=[NH+]CC[C@H](N3c2cc1O)C(=O)N[*] C16H17N4O4 1 Marvin 26.1 7 2026-09-18 +Pyr28-Pre-Pyrrolomycin SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(O)CC(=O)c1cc(Cl)c(Cl)[nH]1 C25H37Cl2N4O12PS 0 Marvin 26.1 7 2026-09-18 +Pyran-Intermediate-1-BryC-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C45H70N3O19PS 0 Marvin 26.1 7 2026-09-18 +Pyran-Intermediate-2-BryC-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C49H76N3O21PS 0 Marvin 26.1 7 2026-09-18 +Pyranoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +Pyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 +Pyranoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Pyranosides SMILE OCC1OC(O[*])C(O)C(O)C1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Pyranuronates SMILE OC1OC(C(O)C(O)C1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Pyranuronates InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +Pyranuronates InChIKey AEMOLEFTQBMNLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Pyrimidine-5-Deoxyribonucleosides SMILE C[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 +Pyrimidine-Bases SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Pyrimidine-Deoxyribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 +Pyrimidine-Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3 0 Marvin 26.1 7 2026-09-18 +Pyrimidine-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 +Pyrimidine-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 +Pyrimidine-deoxyribonucleosides-3-P SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +Pyrimidine-deoxyribonucleosides-5-P SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +Pyrimidine-deoxyribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 +Pyrimidine-deoxyribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 +Pyrimidine-deoxyribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4 -4 Marvin 26.1 7 2026-09-18 +Pyrimidine-ribonucleosides-5-P SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +Pyrimidine-ribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 +Pyrimidine-ribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 +Pyrimidine-ribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4 -4 Marvin 26.1 7 2026-09-18 +Pyrimidines SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-18 +Pyrimidines InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-18 +Pyrimidines InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Pyrimidodiazepines SMILE CC(=O)C1=NC2=C(NC(=[NH2+])N=C2[O-])NCC1 C9H11N5O2 0 Marvin 26.1 7 2026-09-18 +Pyrimidodiazepines InChI InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) C9H11N5O2 0 Marvin 26.1 7 2026-09-18 +Pyrimidodiazepines InChIKey XEAAIJWYCBLWNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Pyrrole-2-carbonyl-CloN1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +Pyrrole-2-carbonyl-CloN5 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +Pyrroles SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-18 +Pyrroles InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-18 +Pyrroles InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Pyrrolidine-Diones SMILE CC(C)[C@H](NC(=O)C[C@H]([NH2+][*])c1ccccc1)C(=O)C1[C@H](C)C(=O)NC1=O C19H25N3O4 1 Marvin 26.1 7 2026-09-18 +Pyrrothines SMILE CN1C(=O)C(NC([*])=O)=C2SSC=C12 C7H5N2O2S2 0 Marvin 26.1 7 2026-09-18 +Pyruvate-Dehydrogenase-Phosphoserine SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 +Pyruvate-dehydrogenase-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Pyruvate-dehydrogenase-acetylDHlipoyl SMILE CC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C17H31N2O3S2 1 Marvin 26.1 7 2026-09-18 +Pyruvate-dehydrogenase-dihydrolipoate SMILE SCCC(S)CCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 +Pyruvate-dehydrogenase-lipoate SMILE [*]CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 +Pyruvate-phosphate-dikinase-L-threonine SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 +Pyruvate-phosphate-dikinase-Thr-P SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 +Pyruvoyl-AntC SMILE CC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H28N3O10PS 0 Marvin 26.1 7 2026-09-18 +Pyruvoyl-D-Gal-R SMILE CC1(OCC2OC(O[*])[C@H](O)[C@@H](O)[C@H]2O1)C([O-])=O C9H12O8 -1 Marvin 26.1 7 2026-09-18 +Pyruvoyl-Group-Ester-Intermediate SMILE [NH3+]C(COC(=O)C([*])[NH2+][*])C([*])=O C5H9N2O3 2 Marvin 26.1 7 2026-09-18 +Pyruvoyl-Protein SMILE CC(=O)C([*])=O C3H3O2 0 Marvin 26.1 7 2026-09-18 +Pyruvoyl-Pyruvoyl-Carrier-Proteins SMILE CC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H28N3O10PS 0 Marvin 26.1 7 2026-09-18 +QH2 SMILE COc1c(O)c(C)c(C\C=C(/C)CCC=C(C)C)c(O)c1OC C19H28O4 0 Marvin 26.1 7 2026-09-18 +QH2 InChI InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+ C19H28O4 0 Marvin 26.1 7 2026-09-18 +QH2 InChIKey RNUCUWWMTTWKAH-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 +QUERCETIN-33-BISSULFATE SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +QUERCETIN-33-BISSULFATE InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +QUERCETIN-33-BISSULFATE InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +QUERCETIN-337-TRISSULFATE SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +QUERCETIN-337-TRISSULFATE InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 +QUERCETIN-337-TRISSULFATE InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 +QUERCETIN-34-BISSULFATE SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +QUERCETIN-34-BISSULFATE InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 +QUERCETIN-34-BISSULFATE InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +QUERCITRIN SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 +QUERCITRIN InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 +QUERCITRIN InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-M Marvin 26.1 7 2026-09-18 +QUESTIN SMILE COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 C16H12O5 0 Marvin 26.1 7 2026-09-18 +QUESTIN InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 C16H12O5 0 Marvin 26.1 7 2026-09-18 +QUESTIN InChIKey UUNPIWCQMVNINR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +QUEUINE SMILE O[C@H]1C=CC([NH2+]Cc2c[nH]c3[N-]C(=[NH2+])N=C(O)c23)[C@H]1O C12H16N5O3 1 Marvin 26.1 7 2026-09-18 +QUEUINE InChI InChI=1S/C12H14N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H3-,13,15,16,17,20)/q-1/p+2/t6?,7-,9+/m0/s1 C12H16N5O3 1 Marvin 26.1 7 2026-09-18 +QUEUINE InChIKey VJWKHKPDOUORON-RSPBLZPZSA-P Marvin 26.1 7 2026-09-18 +QUINALDATE SMILE [O-]C(=O)c1ccc2ccccc2n1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +QUINALDATE InChI InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +QUINALDATE InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +QUINATE SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 7 2026-09-18 +QUINATE InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C7H11O6 -1 Marvin 26.1 7 2026-09-18 +QUINATE InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-M Marvin 26.1 7 2026-09-18 +QUININE SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +QUININE InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 +QUININE InChIKey LOUPRKONTZGTKE-MYUJHIMRSA-O Marvin 26.1 7 2026-09-18 +QUINOLIN-2-OL SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-2-OL InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-2-OL InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +QUINOLIN-21H-ONE SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-21H-ONE InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-21H-ONE InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +QUINOLIN-28-DIOL SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-28-DIOL InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-28-DIOL InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +QUINOLIN-34-DIOL SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-18 +QUINOLIN-34-DIOL InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-18 +QUINOLIN-34-DIOL InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +QUINOLIN-4-OL SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-4-OL InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 +QUINOLIN-4-OL InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +QUINOLINATE SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +QUINOLINATE InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 +QUINOLINATE InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +QUINOLINATE_NUCLEOTIDE SMILE OC1C(O)C(OC1COP([O-])([O-])=O)[n+]1cccc(C([O-])=O)c1C([O-])=O C12H11NO11P -3 Marvin 26.1 7 2026-09-18 +QUINOLINATE_NUCLEOTIDE InChI InChI=1S/C12H14NO11P/c14-8-6(4-23-25(20,21)22)24-10(9(8)15)13-3-1-2-5(11(16)17)7(13)12(18)19/h1-3,6,8-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3 C12H11NO11P -3 Marvin 26.1 7 2026-09-18 +QUINOLINATE_NUCLEOTIDE InChIKey BRYXMUKJBTTYHL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +QUINOLINE SMILE c1ccc2ncccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-18 +QUINOLINE InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-18 +QUINOLINE InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +QUINOLINE-4-CARBOXYLATE SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +QUINOLINE-4-CARBOXYLATE InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 +QUINOLINE-4-CARBOXYLATE InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +QXC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cnc2ccccc2n1 C23H30N5O9PS 0 Marvin 26.1 7 2026-09-18 +QXC-D-Ser-L-Ala-NRPS SMILE C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2n1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H40N7O12PS 0 Marvin 26.1 7 2026-09-18 +Quaternary-Amines SMILE [*][N+]([*])([*])[*] N 1 Marvin 26.1 7 2026-09-18 +Quinones SMILE [*]C1=C([*])C(=O)C([*])=C([*])C1=O C6O2 0 Marvin 26.1 7 2026-09-18 +R--ALLANTOIN SMILE [O-]C(=[NH2+])N[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +R--ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m1/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +R--ALLANTOIN InChIKey POJWUDADGALRAB-PVQJCKRUSA-M Marvin 26.1 7 2026-09-18 +R-1-AMINOPROPAN-2-YL-PHOSPHATE SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +R-1-AMINOPROPAN-2-YL-PHOSPHATE InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 +R-1-AMINOPROPAN-2-YL-PHOSPHATE InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +R-12-EPOXYPROPANE SMILE C[C@@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 +R-12-EPOXYPROPANE InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 C3H6O 0 Marvin 26.1 7 2026-09-18 +R-12-EPOXYPROPANE InChIKey GOOHAUXETOMSMM-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +R-2-HYDROXYGLUTARATE SMILE O[C@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +R-2-HYDROXYGLUTARATE InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +R-2-HYDROXYGLUTARATE InChIKey HWXBTNAVRSUOJR-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +R-2-HYDROXYSTEARATE SMILE CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +R-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +R-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 +R-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2 0 Marvin 26.1 7 2026-09-18 +R-2-Hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +R-2-Hydroxyisocaproyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 +R-2-Hydroxyisocaproyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 +R-2-Hydroxyisocaproyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +R-2-METHYLACYL-COA SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +R-2-METHYLBURYRYL-COA SMILE CC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +R-2-METHYLBURYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +R-2-METHYLBURYRYL-COA InChIKey AIYBLGFBHQLGMH-XGVFZYDCSA-I Marvin 26.1 7 2026-09-18 +R-3-Aryl-Lactates SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +R-3-Carboxylmethylaminobutanoyl-ACP SMILE C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[NH2+]CC([O-])=O C20H35N4O11PS 0 Marvin 26.1 7 2026-09-18 +R-3-Carboxylmethylaminofattyacyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([*])[NH2+]CC([O-])=O C19H32N4O11PS 0 Marvin 26.1 7 2026-09-18 +R-3-HYDROXYPALMITOYL-ACP SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-Hydroxypalmitoyl-ACPs SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-Hydroxypalmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-Isocyanyl-Fattyacyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H](N[*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([*])[N+]#[C-] C18H27N4O9PS -1 Marvin 26.1 7 2026-09-18 +R-3-Isocyanylbutanoyl-ACP SMILE C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H](N[*])C([*])=O)[N+]#[C-] C19H30N4O9PS -1 Marvin 26.1 7 2026-09-18 +R-3-hydroxy-cis-dodec-5-enoyl-ACPs SMILE CCCCCC\C=C/C[C@@H](O)CC([*])=O C12H21O2 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxy-cis-myristol-7-eoyl-ACPs SMILE CCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxy-cis-palm-9-eoyl-ACPs SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxy-cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxy15-methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxyarachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxybehenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxycerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxycerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxydocosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxydodecanoyl-ACPs SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxydodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxyhexanoyl-ACPs SMILE CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxyhexanoyl-TYPE-I-FAS-ACPs SMILE CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxyicosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxylignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxylignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxymyristoyl-ACPs SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxymyristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxyoctadecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxypetroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-3-hydroxystearoyl-ACPs SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PS 0 Marvin 26.1 7 2026-09-18 +R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 +R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 +R-6-HYDROXYNICOTINE SMILE C[NH+]1CCC[C@@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +R-6-HYDROXYNICOTINE InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 +R-6-HYDROXYNICOTINE InChIKey ATRCOGLZUCICIV-SECBINFHSA-O Marvin 26.1 7 2026-09-18 +R-C-CNH2-C-R SMILE [NH3+]C(C[*])C[*] C3H8N 1 Marvin 26.1 7 2026-09-18 +R-CANADINE SMILE COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +R-CANADINE InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +R-CANADINE InChIKey VZTUIEROBZXUFA-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 +R-COCLAURINE SMILE COc1cc2CC[NH2+][C@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +R-COCLAURINE InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m1/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +R-COCLAURINE InChIKey LVVKXRQZSRUVPY-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +R-Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 +R-LACTOYL-COA SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +R-LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13+,16-,17-,18?,22+/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 +R-LACTOYL-COA InChIKey VIWKEBOLLIEAIL-MMOHYYNKSA-I Marvin 26.1 7 2026-09-18 +R-MANDELAMIDE SMILE O[C@@H](C([O-])=N)c1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +R-MANDELAMIDE InChI InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/p-1/t7-/m1/s1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 +R-MANDELAMIDE InChIKey MAGPZHKLEZXLNU-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +R-N-METHYLCOCLAURINE SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 +R-N-METHYLCOCLAURINE InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +R-N-METHYLCOCLAURINE InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 +R-NICOTINE SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +R-NICOTINE InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 +R-NICOTINE InChIKey SNICXCGAKADSCV-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 +R-NORCOCLAURINE SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +R-NORCOCLAURINE InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +R-NORCOCLAURINE InChIKey WZRCQWQRFZITDX-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 +R-OR-S-2-HYDROXYPROPYL-COM SMILE CC(O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +R-OR-S-2-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 +R-OR-S-2-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +R-PHOSPHOLACTATE SMILE C[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 +R-PHOSPHOLACTATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m1/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-18 +R-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 +R-PHOSPHOMALATE SMILE [O-]C(=O)C[C@@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-18 +R-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-18 +R-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 +R-Phenyllactoyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 +R-Phenyllactoyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 +R-Phenyllactoyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +R-RETICULINE SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +R-RETICULINE InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +R-RETICULINE InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 +R-Secondary-Alkyl-Sulfate-Esters SMILE [O-]S(=O)(=O)OC(C[*])C[*] C3H5O4S -1 Marvin 26.1 7 2026-09-18 +R-VICIANIN SMILE O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C19H25NO10 0 Marvin 26.1 7 2026-09-18 +R-VICIANIN InChI InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 C19H25NO10 0 Marvin 26.1 7 2026-09-18 +R-VICIANIN InChIKey YYYCJNDALLBNEG-GNRUMFBNSA-N Marvin 26.1 7 2026-09-18 +R2-2OH-Straight-Chain-234-Sat-FA-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +R2OH-Straight-Chain-234-Sat-FA SMILE O[C@H](CC[*])C([O-])=O C4H6O3 -1 Marvin 26.1 7 2026-09-18 +RAUCAFFRICINE SMILE C\C=C1/[C@H]2C[C@@H]3N([C@H]4CC5([C@H](OC(C)=O)C24)C3=Nc2ccccc52)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H32N2O8 0 Marvin 26.1 7 2026-09-18 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+RED-COENZYME-F420 InChI InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 +RED-COENZYME-F420 InChIKey IXPYGZIWHPPILV-NALJQGANSA-H Marvin 26.1 7 2026-09-18 +REDUCED-MENAQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C51H74O2 0 Marvin 26.1 7 2026-09-18 +REDUCED-MENAQUINONE InChI InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H74O2 0 Marvin 26.1 7 2026-09-18 +REDUCED-MENAQUINONE InChIKey OIEZRVBFVPGODT-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 +RENILLA-LUCIFERIN SMILE Oc1ccc(cc1)C1=CN2C(=O)C(Cc3ccccc3)=NC2=C(Cc2ccccc2)N1 C26H21N3O2 0 Marvin 26.1 7 2026-09-18 +RENILLA-LUCIFERIN InChI InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 C26H21N3O2 0 Marvin 26.1 7 2026-09-18 +RENILLA-LUCIFERIN InChIKey KAEGGIFPLJZUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +RETINAL SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-18 +RETINAL InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 +RETINAL InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +RETINOATE SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +RETINOATE InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 +RETINOATE InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-M Marvin 26.1 7 2026-09-18 +RETINOL SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +RETINOL InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 +RETINOL InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 +RH SMILE [*] 0 Marvin 26.1 7 2026-09-18 +RH-Group SMILE [*] 0 Marvin 26.1 7 2026-09-18 +RHAMNOSE SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 +RHAMNOSE InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +RHAMNOSE InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N Marvin 26.1 7 2026-09-18 +RHAMNULOSE SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 +RHAMNULOSE InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 +RHAMNULOSE InChIKey QZNPNKJXABGCRC-FUTKDDECSA-N Marvin 26.1 7 2026-09-18 +RHAMNULOSE-1P SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 +RHAMNULOSE-1P InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 +RHAMNULOSE-1P InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-18 +RHg SMILE [Hg+]C[*] CH2Hg 1 Marvin 26.1 7 2026-09-18 +RIBITOL SMILE OC[C@H](O)[C@H](O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 +RIBITOL InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- C5H12O5 0 Marvin 26.1 7 2026-09-18 +RIBITOL InChIKey HEBKCHPVOIAQTA-ZXFHETKHSA-N Marvin 26.1 7 2026-09-18 +RIBOFLAVIN SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 +RIBOFLAVIN InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 +RIBOFLAVIN InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-M Marvin 26.1 7 2026-09-18 +RIBOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 +RIBOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +RIBOSE InChIKey PYMYPHUHKUWMLA-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 +RIBOSE-1-ARSENATE SMILE OC[C@H]1O[C@H](O[As]([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9AsO8 -2 Marvin 26.1 7 2026-09-18 +RIBOSE-1-ARSENATE InChI InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/p-2/t2-,3-,4-,5-/m1/s1 C5H9AsO8 -2 Marvin 26.1 7 2026-09-18 +RIBOSE-1-ARSENATE InChIKey RYJJOMQPAAUFBF-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +RIBOSE-15-BISPHOSPHATE SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +RIBOSE-15-BISPHOSPHATE InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 +RIBOSE-15-BISPHOSPHATE InChIKey AAAFZMYJJHWUPN-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 +RIBOSE-1P SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +RIBOSE-1P InChI InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +RIBOSE-1P InChIKey YXJDFQJKERBOBM-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 +RIBOSE-5P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +RIBOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +RIBOSE-5P InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 +RIBOSE-TRIPHOSPHATE SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 +RIBOSE-TRIPHOSPHATE InChI InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5-/m1/s1 C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 +RIBOSE-TRIPHOSPHATE InChIKey ZJJBHGDNOZLBIL-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 +RIBULOSE-5P SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +RIBULOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +RIBULOSE-5P InChIKey FNZLKVNUWIIPSJ-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 +RICININE SMILE COC1=C(C#N)C(=O)N(C)C=C1 C8H8N2O2 0 Marvin 26.1 7 2026-09-18 +RICININE InChI InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 C8H8N2O2 0 Marvin 26.1 7 2026-09-18 +RICININE InChIKey PETSAYFQSGAEQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +RIFAMYCIN-B SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-18 +RIFAMYCIN-B InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-18 +RIFAMYCIN-B InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-18 +RIFAMYCIN-O SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=CC22OCC(=O)O2)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C C39H46NO14 -1 Marvin 26.1 7 2026-09-18 +RIFAMYCIN-O InChI InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/p-1/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1 C39H46NO14 -1 Marvin 26.1 7 2026-09-18 +RIFAMYCIN-O InChIKey RAFHKEAPVIWLJC-KQOHHTLASA-M Marvin 26.1 7 2026-09-18 +RING-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +RISEDRONATE SMILE OC(Cc1cccnc1)(P(O)([O-])=O)P(O)([O-])=O C7H9NO7P2 -2 Marvin 26.1 7 2026-09-18 +RISEDRONATE InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/p-2 C7H9NO7P2 -2 Marvin 26.1 7 2026-09-18 +RISEDRONATE InChIKey IIDJRNMFWXDHID-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +RNA-2-3-Cyclic-Nucleotide-Phosphate SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +RNA-21 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +RNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 +RNA-3-Cytidine-23-Cyclophosphate SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C9H10N3O10P2 -2 Marvin 26.1 7 2026-09-18 +RNA-3-Guanosine-23-Cyclophosphate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@H]3OP([O-])(=O)O[C@@H]23)C(=O)N1 C10H10N5O10P2 -2 Marvin 26.1 7 2026-09-18 +RNA-3-Uridine-23-Cyclophosphate SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=O)NC1=O C9H9N2O11P2 -2 Marvin 26.1 7 2026-09-18 +RNA-3-prime-P-cyclase-L-His-adenylate SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)n2cnc(C[C@H]([NH2+][*])C([*])=O)c2)[C@@H](O)[C@H]1O C16H19N8O7P 0 Marvin 26.1 7 2026-09-18 +RNA-3-prime-P-cyclase-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +RNA-3-prime-P-cyclase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7P 1 Marvin 26.1 7 2026-09-18 +RNA-3-prime-P-cyclase-L-lysine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)C(=O)N1 C16H19N8O8P 0 Marvin 26.1 7 2026-09-18 +RNA-3-prime-phosphate-cyclase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +RNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 +RNA-3prime-Cytidine-3prime-P SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C9H11N3O11P2 -3 Marvin 26.1 7 2026-09-18 +RNA-3prime-Guanosine-3prime-P SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]2O)C(=O)N1 C10H11N5O11P2 -3 Marvin 26.1 7 2026-09-18 +RNA-3prime-Uridine-3prime-P SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -3 Marvin 26.1 7 2026-09-18 +RNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +RNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +RNA-Containing-Adenosine SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@H]1O C15H19N5O16P3 -2 Marvin 26.1 7 2026-09-18 +RNA-Containing-Cytidine SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@H]1O C14H18N3O17P3 -3 Marvin 26.1 7 2026-09-18 +RNA-Containing-Cytidine-Adenosine SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)O[*])n2cnc3c(N)[nH+]cnc23)[C@H]1O C19H24N8O17P3 -1 Marvin 26.1 7 2026-09-18 +RNA-Containing-Guanosine SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H18N5O17P3 -3 Marvin 26.1 7 2026-09-18 +RNA-Containing-Uridine SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(=O)NC2=O)[C@H]1OP([O-])(=O)O[*] C14H17N2O18P3 -3 Marvin 26.1 7 2026-09-18 +RNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +RNA-DNA-hybrids SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C30H42O41P8 -8 Marvin 26.1 7 2026-09-18 +RNA-Fragments SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C15H21O19P3 -3 Marvin 26.1 7 2026-09-18 +RNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +RNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +RNA-Holder SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 +RNA-Ligase-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +RNA-Ligase-L-histidine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)C(=O)N1 C16H19N8O8P 0 Marvin 26.1 7 2026-09-18 +RNA-Ligase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +RNA-Ligase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7P 1 Marvin 26.1 7 2026-09-18 +RNA-Uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +RNA-with-3-prime-pp-5-prime-A-cap SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O16P3 -1 Marvin 26.1 7 2026-09-18 +RNA-with-3-prime-pp-5-prime-G-cap SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3 -3 Marvin 26.1 7 2026-09-18 +RNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 +RNAs-Hypoxanthines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +RPB-Retinol SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C C20H29O 0 Marvin 26.1 7 2026-09-18 +RS-3-Sulfolactate SMILE OC(CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 +RS-3-Sulfolactate InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-18 +RS-3-Sulfolactate InChIKey CQQGIWJSICOUON-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +RS-Malate SMILE OC(CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 +RS-Malate InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2 C4H4O5 -2 Marvin 26.1 7 2026-09-18 +RS-Malate InChIKey BJEPYKJPYRNKOW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +RS-TETRAHYDROBENZYLISOQUINOLINE SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-18 +RS-TETRAHYDROBENZYLISOQUINOLINE InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-18 +RS-TETRAHYDROBENZYLISOQUINOLINE InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +RUTIN SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 +RUTIN InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 +RUTIN InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-M Marvin 26.1 7 2026-09-18 +RX SMILE [*][*] 0 Marvin 26.1 7 2026-09-18 +Rbo-P-Teichoic-Bacillus-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C73H121N11O52P3 -4 Marvin 26.1 7 2026-09-18 +Rbo-P-Teichoic-aureus-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C100H171N19O71P5 -4 Marvin 26.1 7 2026-09-18 +Rbo5P-Rbo5P-GalNAc-GlucNAc-Man6P-R SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C35H60N3O34P3 -3 Marvin 26.1 7 2026-09-18 +Rbo5P-bGalNAc-13-bGlucNAc-14-Man6P-R SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C30H50N3O27P2 -2 Marvin 26.1 7 2026-09-18 +ReN-3-oxo-3-1H-pyrrol-2-yl-propanoate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc[nH]1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 +Receptor-Protein-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5P -1 Marvin 26.1 7 2026-09-18 +Receptor-protein-Ser-or-Thr SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 +Red-FADH2-Flavoproteins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 +Red-FADH2-Flavoproteins InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 +Red-FADH2-Flavoproteins InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-18 +Red-FMNH2-Flavoproteins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +Red-FMNH2-Flavoproteins InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +Red-FMNH2-Flavoproteins InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +Red-Glutaredoxins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C(=O)N[*] C10H16N5O4S2 1 Marvin 26.1 7 2026-09-18 +Red-NADPH-Hemoprotein-Reductases SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 +Red-Prx-Disulfide-Reductases SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Red-Thioredoxin SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Red-thioredoxins-1 SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +RedL-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +RedN-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +RedO-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 +RedO-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 +RedQ-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +RedX-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +RedX-pyrrole-2-carboxylate SMILE [*][NH2+][C@@H](CSC(=O)c1ccc[nH]1)C([*])=O C8H9N2O2S 1 Marvin 26.1 7 2026-09-18 +Reduced-2-4Fe-4S-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*].[*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe4H8S4 10 Marvin 26.1 7 2026-09-18 +Reduced-2Fe-2S-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 +Reduced-Amicyanins SMILE [*]N[Cu+](N[*])S[*] CuH2N2S 1 Marvin 26.1 7 2026-09-18 +Reduced-Azurins SMILE [Cu+] Cu 1 Marvin 26.1 7 2026-09-18 +Reduced-Azurins InChI InChI=1S/Cu/q+1 Cu 1 Marvin 26.1 7 2026-09-18 +Reduced-Azurins InChIKey VMQMZMRVKUZKQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Reduced-CcmG-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-CcmH-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-Cyc1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-CycA1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-Cys2-Peroxiredoxins SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-Cytochromes-C6 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-Disulfide-Carrier-Proteins SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-Disulfide-Isomerases SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-Factor-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C(Cc3ccc(O)cc13)C(=O)NC(=O)N2)C([*])=O C19H22N3O11P -1 Marvin 26.1 7 2026-09-18 +Reduced-Flavins SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 +Reduced-Flavoproteins SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 +Reduced-Flavorubredoxins SMILE [*][*][Fe++]([*][*])([*][*])[*][*] Fe 2 Marvin 26.1 7 2026-09-18 +Reduced-NapC-proteins SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-NrdH-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C(=O)N[*] C10H16N5O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-PrdC-Proteins SMILE SC[C@H]([NH2+][*])C(=O)O[*][*]N[C@@H](C[SeH])C(=O)O[*] C6H11N2O4SSe 1 Marvin 26.1 7 2026-09-18 +Reduced-Putidaredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 +Reduced-Quinones SMILE Oc1c([*])c([*])c(O)c([*])c1[*] C6H2O2 0 Marvin 26.1 7 2026-09-18 +Reduced-ResA-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +Reduced-Rubredoxins SMILE [*][*][Fe++]([*][*])([*][*])[*][*] Fe 2 Marvin 26.1 7 2026-09-18 +Reduced-Rusticyanins SMILE [*]N[Cu+](N[*])(S[*])S[*] CuH2N2S2 1 Marvin 26.1 7 2026-09-18 +Reduced-adrenal-ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 +Reduced-charged-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 +Reduced-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-cytochromes-C4 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-cytochromes-c2 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-cytochromes-c551 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-cytochromes-c553 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Reduced-ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 +Reduced-flavodoxins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +Reduced-flavodoxins InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 +Reduced-flavodoxins InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 +Reduced-hydrogenase-3 SMILE [*]S[Ni++]12([H-][Fe++](C#N)(C#N)(C#[O+])([S]1[*])[S]2[*])S[*] C3HFeN2NiOS4 4 Marvin 26.1 7 2026-09-18 +Reduced-single-electron-acceptors SMILE [*][H] H 0 Marvin 26.1 7 2026-09-18 +Reduced-two-electrons-acceptors SMILE [*][H] H 0 Marvin 26.1 7 2026-09-18 +Release-factor-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 +Release-factor-N5-Methyl-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 +Retinal-IRBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-18 +Retinals SMILE CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O C20H28O 0 Marvin 26.1 7 2026-09-18 +Retinals InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 C20H28O 0 Marvin 26.1 7 2026-09-18 +Retinals InChIKey NCYCYZXNIZJOKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Retinoates SMILE CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 +Retinoates InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 +Retinoates InChIKey SHGAZHPCJJPHSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Retinols SMILE CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 +Retinols InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3 C20H30O 0 Marvin 26.1 7 2026-09-18 +Retinols InChIKey FPIPGXGPPPQFEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Retinyl-Esters SMILE CC1CCCC(C)(C)C1\C=C\C(\C)=C\C=C\C(\C)=C\COC(=O)CC[*] C23H35O2 0 Marvin 26.1 7 2026-09-18 +RhD-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Rha-EF-P-L-arginine SMILE C[C@@H]1O[C@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@H]1O C12H24N4O5 2 Marvin 26.1 7 2026-09-18 +Rha3S SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 +Rha3S InChI InChI=1S/C6H12O8S/c1-2-3(7)5(14-15(10,11)12)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/p-1/t2-,3-,4+,5+,6+/m0/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 +Rha3S InChIKey PHTKRPBOKDCSPW-HGVZOGFYSA-M Marvin 26.1 7 2026-09-18 +Rhamnogalacturonan-Backbone SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H](C)[C@H](O[*])[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C30H44O25 -2 Marvin 26.1 7 2026-09-18 +Rhamnogalacturonan-D-galacturonate SMILE O[C@@H]1O[C@@H]([C@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 +Rhamnogalacturonan-L-Rhamnose SMILE C[C@@H]1O[C@@H](O)[C@H](O[*])[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +Rhamnogalacturonans-I SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H34O21 -2 Marvin 26.1 7 2026-09-18 +Rhamnolipids SMILE C[C@@H]1OC(O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O[*])[C@H](O)[C@H]1O C14H20O9 -1 Marvin 26.1 7 2026-09-18 +Rhamonsylated-Rhamonsyl-Acceptors SMILE C[C@@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 +Rhd-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Rhodopsin-Rh1 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=[NH+]\CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3 2 Marvin 26.1 7 2026-09-18 +Rhodopsins SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[NH+]\CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O2 2 Marvin 26.1 7 2026-09-18 +Rhodoquinols SMILE COc1c(N)c(O)c(C)c(C\C=C(/C)C[*])c1O C13H18NO3 0 Marvin 26.1 7 2026-09-18 +Rhodoquinones SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)C[*])C1=O C13H16NO3 0 Marvin 26.1 7 2026-09-18 +Ribonuc-tri-P-reductases-active SMILE [*][NH2+][CH]C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 +Ribonuc-tri-P-reductases-inactive SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +Ribonucleoside-Diphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 +Ribonucleoside-Monophosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +Ribonucleoside-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 +Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 +Ribonucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 +Ribosomal-protein-L3-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 +Ribosomal-protein-L3-N5M-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 +Ribosomal-protein-S12-3-methylthio-Asp89 SMILE CSC([C@H]([NH2+][*])C([*])=O)C([O-])=O C5H7NO3S 0 Marvin 26.1 7 2026-09-18 +Ribosomal-protein-S12-3-thio-Asp89 SMILE [O-]C(=O)C(S)[C@H]([NH2+][*])C([*])=O C4H5NO3S 0 Marvin 26.1 7 2026-09-18 +Ribosomal-protein-S12-Asp89 SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 +Ribulose SMILE OCC(O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 +Ribulose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 C5H10O5 0 Marvin 26.1 7 2026-09-18 +Ribulose InChIKey ZAQJHHRNXZUBTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Ribulose-phosphates SMILE OCC(=O)C(O)C(O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 +Ribulose-phosphates InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-18 +Ribulose-phosphates InChIKey FNZLKVNUWIIPSJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +Ribuloses SMILE OC[C@@H](O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 +Ribuloses InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +Ribuloses InChIKey ZAQJHHRNXZUBTE-VXPOTGITSA-N Marvin 26.1 7 2026-09-18 +Rifamycin-Cyc-Pentaketide-Acps SMILE CC(\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H43N4O14PS 0 Marvin 26.1 7 2026-09-18 +Rifamycin-Tetraketide-Acps SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 +Rifamycin-Undecaketide-Acps SMILE C[C@@H](\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C49H73N4O18PS 0 Marvin 26.1 7 2026-09-18 +Rotenoids SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C2C1Oc1c([*])c([*])c([*])c([*])c1C2=O C16H3O3 0 Marvin 26.1 7 2026-09-18 +Rubbers SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[*]C\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP(O)([O-])=O C31H52O7P2 -2 Marvin 26.1 7 2026-09-18 +Rubisco-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Rubisco-trimethylated-lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 +S-1-PHENYLETHANOL SMILE C[C@H](O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 +S-1-PHENYLETHANOL InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C8H10O 0 Marvin 26.1 7 2026-09-18 +S-1-PHENYLETHANOL InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +S-12-EPOXYPROPANE SMILE C[C@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 +S-12-EPOXYPROPANE InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1 C3H6O 0 Marvin 26.1 7 2026-09-18 +S-12-EPOXYPROPANE InChIKey GOOHAUXETOMSMM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +S-2-AMINOETHYL-L-CYSTEINE SMILE [NH3+]CCSC[C@H]([NH3+])C([O-])=O C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 +S-2-AMINOETHYL-L-CYSTEINE InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 +S-2-AMINOETHYL-L-CYSTEINE InChIKey GHSJKUNUIHUPDF-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +S-2-HYDROXYSTEARATE SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 +S-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 +S-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 +S-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2 0 Marvin 26.1 7 2026-09-18 +S-2-Hydroxyacids1 SMILE O[C@@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 +S-2-INDOL-3-YLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +S-2-INDOL-3-YLACETYL-COA InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 +S-2-INDOL-3-YLACETYL-COA InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 +S-2-METHYLACYL-COA SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +S-24-DINITROPHENYLGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 +S-24-DINITROPHENYLGLUTATHIONE InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 +S-24-DINITROPHENYLGLUTATHIONE InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 +S-3-HYDROXYACYL-N-ACYLTHIOETHANOLAMINE SMILE OC([*])CC(=O)SCCNC([*])=O C6H9NO3S 0 Marvin 26.1 7 2026-09-18 +S-3-HYDROXYACYLHYDROLIPOATE SMILE OC([*])C(=O)C(CCC(S)CCS)CC([O-])=O C10H16O4S2 -1 Marvin 26.1 7 2026-09-18 +S-3-HYDROXYBUTANOYL-COA SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +S-3-HYDROXYBUTANOYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 +S-3-HYDROXYBUTANOYL-COA InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 +S-4-BROMOPHENYL-L-CYSTEINE SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 +S-4-BROMOPHENYL-L-CYSTEINE InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 +S-4-BROMOPHENYL-L-CYSTEINE InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +S-4-BROMOPHENYL-MERCAPTOPYRUVATE SMILE [O-]C(=O)C(=O)CSc1ccc(Br)cc1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-18 +S-4-BROMOPHENYL-MERCAPTOPYRUVATE InChI InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-18 +S-4-BROMOPHENYL-MERCAPTOPYRUVATE InChIKey QJDFZNIKGFGPCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +S-5-HYDROXY-2-FUROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 +S-5-HYDROXY-2-FUROYL-COA InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 +S-5-HYDROXY-2-FUROYL-COA InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-18 +S-781314-TETRAHYDROPROTOBERBERINE SMILE C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12 C17H18N 1 Marvin 26.1 7 2026-09-18 +S-781314-TETRAHYDROPROTOBERBERINE InChI InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C17H18N 1 Marvin 26.1 7 2026-09-18 +S-781314-TETRAHYDROPROTOBERBERINE InChIKey BRLDZKPJJNASGG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 +S-9-23-DIHYDROXYPROPYL-ADENI SMILE Nc1ncnc2n(C[C@@H](O)CO)cnc12 C8H11N5O2 0 Marvin 26.1 7 2026-09-18 +S-9-23-DIHYDROXYPROPYL-ADENI InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m1/s1 C8H11N5O2 0 Marvin 26.1 7 2026-09-18 +S-9-23-DIHYDROXYPROPYL-ADENI InChIKey GSLQFBVNOFBPRJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 +S-ACETYLDIHYDROLIPOAMIDE SMILE CC(=O)SC(CCS)CCCCC([O-])=N C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 +S-ACETYLDIHYDROLIPOAMIDE InChI InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/p-1 C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 +S-ACETYLDIHYDROLIPOAMIDE InChIKey ARGXEXVCHMNAQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +S-ACETYLGLUTATHIONE SMILE CC(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C12H16N3O7S -3 Marvin 26.1 7 2026-09-18 +S-ACETYLGLUTATHIONE InChI InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-3/t7-,8-/m0/s1 C12H16N3O7S -3 Marvin 26.1 7 2026-09-18 +S-ACETYLGLUTATHIONE InChIKey FVRWSIPJNWXCEO-YUMQZZPRSA-K Marvin 26.1 7 2026-09-18 +S-ACETYLPHOSPHOPANTETHEINE SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)CC(C)(C)OP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 +S-ACETYLPHOSPHOPANTETHEINE InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-11(18)4-5-15-12(19)10(17)8-13(2,3)23-24(20,21)22/h10,17H,4-8H2,1-3H3,(H,14,18)(H,15,19)(H2,20,21,22)/p-3/t10-/m1/s1 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 +S-ACETYLPHOSPHOPANTETHEINE InChIKey KLUILSAJPJKEDA-SNVBAGLBSA-K Marvin 26.1 7 2026-09-18 +S-ACYLGLUTATHIONE SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7S -1 Marvin 26.1 7 2026-09-18 +S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE SMILE C[S@@+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 +S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27+/m1/s1 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 +S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE InChIKey UOKVQQMBGVMXPU-BPIXLOBBSA-O Marvin 26.1 7 2026-09-18 +S-ADENOSYLMETHIONINAMINE SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 +S-ADENOSYLMETHIONINAMINE InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 +S-ADENOSYLMETHIONINAMINE InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-18 +S-ADENOSYLMETHIONINE SMILE C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +S-ADENOSYLMETHIONINE InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27-/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 +S-ADENOSYLMETHIONINE InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-P Marvin 26.1 7 2026-09-18 +S-ALKYL-THIOSULFATE SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 +S-ALLANTOIN SMILE [O-]C(=[NH2+])N[C@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +S-ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m0/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 +S-ALLANTOIN InChIKey POJWUDADGALRAB-SFOWXEAESA-M Marvin 26.1 7 2026-09-18 +S-Alkyl-L-Cysteine-S-Oxides SMILE [NH3+][C@@H](CS(=O)C[*])C([O-])=O C4H8NO3S 0 Marvin 26.1 7 2026-09-18 +S-Alkyl-L-Cysteines SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +S-BENZYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +S-BENZYLSUCCINYL-COA InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20+,24+,25+,26-,30+/m0/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 +S-BENZYLSUCCINYL-COA InChIKey KIRGTNPWUTXDFF-PNPVFPMQSA-H Marvin 26.1 7 2026-09-18 +S-CARBOXYMETHYL-D-CYSTEINE SMILE [NH3+][C@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-18 +S-CARBOXYMETHYL-D-CYSTEINE InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-18 +S-CARBOXYMETHYL-D-CYSTEINE InChIKey GBFLZEXEOZUWRN-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +S-CHEILANTHIFOLINE SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1O C19H19NO4 0 Marvin 26.1 7 2026-09-18 +S-CHEILANTHIFOLINE InChI InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-18 +S-CHEILANTHIFOLINE InChIKey FVXCQULKSPVRPK-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +S-CITRAMALATE SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 +S-CITRAMALATE InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 +S-CITRAMALATE InChIKey XFTRTWQBIOMVPK-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 +S-COCLAURINE SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 +S-COCLAURINE InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 +S-COCLAURINE InChIKey LVVKXRQZSRUVPY-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +S-FARNESYL-PROTEIN SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOS 1 Marvin 26.1 7 2026-09-18 +S-FORMYCINYLHOMOCYSTEINE SMILE Nc1ncnc2c([nH]nc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)C(O)C1O C14H20N6O5S 0 Marvin 26.1 7 2026-09-18 +S-FORMYCINYLHOMOCYSTEINE InChI InChI=1S/C14H20N6O5S/c15-5(14(23)24)1-2-26-3-6-10(21)11(22)12(25-6)8-7-9(20-19-8)13(16)18-4-17-7/h4-6,10-12,21-22H,1-3,15H2,(H,19,20)(H,23,24)(H2,16,17,18)/t5-,6?,10?,11?,12?/m0/s1 C14H20N6O5S 0 Marvin 26.1 7 2026-09-18 +S-FORMYCINYLHOMOCYSTEINE InChIKey IRJBTFARPMCXJX-NVKZFIIQSA-N Marvin 26.1 7 2026-09-18 +S-GERANYLGERANYL-PROTEIN SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C23H38NOS 1 Marvin 26.1 7 2026-09-18 +S-HYDROXYMETHYLGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 +S-HYDROXYMETHYLGLUTATHIONE InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 +S-HYDROXYMETHYLGLUTATHIONE InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +S-HYDROXYMETHYLMYCOTHIOL SMILE CC([O-])=N[C@@H](CSCO)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 +S-HYDROXYMETHYLMYCOTHIOL InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 +S-HYDROXYMETHYLMYCOTHIOL InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 +S-Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 +S-LACTOYL-GLUTATHIONE SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 +S-LACTOYL-GLUTATHIONE InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 +S-LACTOYL-GLUTATHIONE InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-18 +S-Lactoyl-Pyruvoyl-Carrier-Proteins SMILE C[C@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +S-METHYL-1-THIO-D-GLYCERATE SMILE CSC(=O)[C@H](O)CO C4H8O3S 0 Marvin 26.1 7 2026-09-18 +S-METHYL-1-THIO-D-GLYCERATE InChI InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1 C4H8O3S 0 Marvin 26.1 7 2026-09-18 +S-METHYL-1-THIO-D-GLYCERATE InChIKey OKHCZJYTWZIFMC-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 +S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-18 +S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-18 +S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 +S-METHYL-L-CYSTEINE SMILE CSC[C@H]([NH3+])C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +S-METHYL-L-CYSTEINE InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 +S-METHYL-L-CYSTEINE InChIKey IDIDJDIHTAOVLG-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +S-METHYLGLUTATHIONE SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +S-METHYLGLUTATHIONE InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 +S-METHYLGLUTATHIONE InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 +S-METHYLTHIOGLYCOLATE SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-18 +S-METHYLTHIOGLYCOLATE InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 +S-METHYLTHIOGLYCOLATE InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +S-Methyl-Cys-cysteinyl-carrier-proteins SMILE CSC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O9PS2 1 Marvin 26.1 7 2026-09-18 +S-N-METHYLCANADINE SMILE COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO4 1 Marvin 26.1 7 2026-09-18 +S-N-METHYLCANADINE InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1 C21H24NO4 1 Marvin 26.1 7 2026-09-18 +S-N-METHYLCANADINE InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N Marvin 26.1 7 2026-09-18 +S-N-METHYLCOCLAURINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 +S-N-METHYLCOCLAURINE InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 +S-N-METHYLCOCLAURINE InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 +S-NEDD8-yl-NEDD8-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-NEDD8-yl-NEDD8-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-NITROSOGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSN=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 +S-NITROSOGLUTATHIONE InChI InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-3/t5-,6-/m0/s1 C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 +S-NITROSOGLUTATHIONE InChIKey HYHSBSXUHZOYLX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +S-NORCOCLAURINE SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +S-NORCOCLAURINE InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 +S-NORCOCLAURINE InChIKey WZRCQWQRFZITDX-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 +S-NORLAUDANOSOLINE SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 +S-NORLAUDANOSOLINE InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 +S-NORLAUDANOSOLINE InChIKey ABXZOXDTHTTZJW-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 +S-PHOSPHOLACTATE SMILE C[C@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 +S-PHOSPHOLACTATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-18 +S-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-REOHCLBHSA-K Marvin 26.1 7 2026-09-18 +S-PHOSPHOMALATE SMILE [O-]C(=O)C[C@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-18 +S-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m0/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-18 +S-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-REOHCLBHSA-J Marvin 26.1 7 2026-09-18 +S-PRENYL-L-CYSTEINE SMILE CC(C)=CCSC[C@H]([NH3+])C([O-])=O C8H15NO2S 0 Marvin 26.1 7 2026-09-18 +S-PRENYL-L-CYSTEINE InChI InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 C8H15NO2S 0 Marvin 26.1 7 2026-09-18 +S-PRENYL-L-CYSTEINE InChIKey ULHWZNASVJIOEM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 +S-RETICULINE SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +S-RETICULINE InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +S-RETICULINE InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +S-SAMP-SAP-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-SCOULERINE SMILE COc1cc2CC[NH+]3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +S-SCOULERINE InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1/t15-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +S-SCOULERINE InChIKey KNWVMRVOBAFFMH-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 +S-STYLOPINE SMILE C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 +S-STYLOPINE InChI InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 +S-STYLOPINE InChIKey UXYJCYXWJGAKQY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 +S-Secondary-Alcohols SMILE OC(C[*])C[*] C3H6O 0 Marvin 26.1 7 2026-09-18 +S-Substituted-Glutamyl-Cysteine SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C([O-])=O)C([O-])=O C8H12N2O5S -1 Marvin 26.1 7 2026-09-18 +S-Substituted-Glutathione SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6S -1 Marvin 26.1 7 2026-09-18 +S-Substituted-L-Cysteines SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 +S-Substituted-N-Acetyl-L-Cysteines SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 +S-TETRAHYDROBERBERINE SMILE COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 +S-TETRAHYDROBERBERINE InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 +S-TETRAHYDROBERBERINE InChIKey VZTUIEROBZXUFA-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +S-TETRAHYDROCOLUMBAMINE SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC C20H23NO4 0 Marvin 26.1 7 2026-09-18 +S-TETRAHYDROCOLUMBAMINE InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-18 +S-TETRAHYDROCOLUMBAMINE InChIKey KDFKJOFJHSVROC-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 +S-TUBERCIDINYLHOMOCYSTEINE SMILE Nc1[nH+]cnc2n(ccc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H22N5O5S 1 Marvin 26.1 7 2026-09-18 +S-TUBERCIDINYLHOMOCYSTEINE InChI InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/p+1/t8-,9+,10+,11+,14+/m0/s1 C15H22N5O5S 1 Marvin 26.1 7 2026-09-18 +S-TUBERCIDINYLHOMOCYSTEINE InChIKey VIRPSVXGKGPXDV-NDXSAKOMSA-O Marvin 26.1 7 2026-09-18 +S-palmitoyl-L-cysteine-in-proteins SMILE CCCCCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C19H36NO2S 1 Marvin 26.1 7 2026-09-18 +S-salicyl-PmsE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +S-ubi-E3-independent-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubi-N-term-specific-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-E3-independent-E2-Cys SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-HECT-E3-UCP-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-Protein-Cys SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-UAP-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-UCP-RBR-E3-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S-ubiquitinyl-UCP-RCR-E3-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 +S18-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 +S2O3 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-18 +S2O3 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-18 +S2O3 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +S2O4 SMILE [O-]S(=O)S([O-])=O O4S2 -2 Marvin 26.1 7 2026-09-18 +S2O4 InChI InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2 O4S2 -2 Marvin 26.1 7 2026-09-18 +S2O4 InChIKey GRWZHXKQBITJKP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +S5-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 +SACCHAROPINE SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 +SACCHAROPINE InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 +SACCHAROPINE InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 +SALICYLALDEHYDE SMILE Oc1ccccc1C=O C7H6O2 0 Marvin 26.1 7 2026-09-18 +SALICYLALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-18 +SALICYLALDEHYDE InChIKey SMQUZDBALVYZAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SALICYLALDOXIME SMILE ON\C=C1/C=CC=CC1=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 +SALICYLALDOXIME InChI InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+ C7H7NO2 0 Marvin 26.1 7 2026-09-18 +SALICYLALDOXIME InChIKey GFCNBJDXQMZOOC-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 +SALICYLAMIDE SMILE OC(=N)c1ccccc1O C7H7NO2 0 Marvin 26.1 7 2026-09-18 +SALICYLAMIDE InChI InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) C7H7NO2 0 Marvin 26.1 7 2026-09-18 +SALICYLAMIDE InChIKey SKZKKFZAGNVIMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SALUTARIDINE SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 +SALUTARIDINE InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 +SALUTARIDINE InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-18 +SALUTARIDINOL SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 +SALUTARIDINOL InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 +SALUTARIDINOL InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-18 +SAM-ClbH-NRPS SMILE C[S@@+](CC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C29H48N9O12PS2 2 Marvin 26.1 7 2026-09-18 +SAMP-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +SAMP-C-Terminal-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C12H17N6O8P 1 Marvin 26.1 7 2026-09-18 +SAMP-C-Terminal-thiol SMILE [S-]C(=O)C[NH2+][*] C2H4NOS 0 Marvin 26.1 7 2026-09-18 +SAMP-activating-protein-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +SANGUINARINE SMILE C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 C20H14NO4 1 Marvin 26.1 7 2026-09-18 +SANGUINARINE InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 C20H14NO4 1 Marvin 26.1 7 2026-09-18 +SANGUINARINE InChIKey INVGWHRKADIJHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SARCOSINE SMILE C[NH2+]CC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 +SARCOSINE InChI InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 +SARCOSINE InChIKey FSYKKLYZXJSNPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SB+5 SMILE [Sb+5] Sb 5 Marvin 26.1 7 2026-09-18 +SB+5 InChI InChI=1S/Sb/q+5 Sb 5 Marvin 26.1 7 2026-09-18 +SB+5 InChIKey ZDINGUUTWDGGFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SCO5878-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SCO5887-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SCO5890-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SCO5892-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SCOPOLAMINE SMILE CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 C17H21NO4 0 Marvin 26.1 7 2026-09-18 +SCOPOLAMINE InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 C17H21NO4 0 Marvin 26.1 7 2026-09-18 +SCOPOLAMINE InChIKey STECJAGHUSJQJN-FWXGHANASA-N Marvin 26.1 7 2026-09-18 +SCOPOLETIN SMILE COc1cc2C=CC(=O)Oc2cc1O C10H8O4 0 Marvin 26.1 7 2026-09-18 +SCOPOLETIN InChI InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-18 +SCOPOLETIN InChIKey RODXRVNMMDRFIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SCOPOLIN SMILE COc1cc2C=CC(=O)Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H18O9 0 Marvin 26.1 7 2026-09-18 +SCOPOLIN InChI InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O9 0 Marvin 26.1 7 2026-09-18 +SCOPOLIN InChIKey SGTCGCCQZOUMJJ-YMILTQATSA-N Marvin 26.1 7 2026-09-18 +SE-2 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-18 +SE-2 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-18 +SE-2 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +SECOLOGANATE SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C16H21O10 -1 Marvin 26.1 7 2026-09-18 +SECOLOGANATE InChI InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/p-1/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C16H21O10 -1 Marvin 26.1 7 2026-09-18 +SECOLOGANATE InChIKey PUEUIRDVQIKCCG-ZASXJUAOSA-M Marvin 26.1 7 2026-09-18 +SECOLOGANIN-CPD SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O C17H24O10 0 Marvin 26.1 7 2026-09-18 +SECOLOGANIN-CPD InChI InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 C17H24O10 0 Marvin 26.1 7 2026-09-18 +SECOLOGANIN-CPD InChIKey CSKKDSFETGLMSB-NRZPKYKESA-N Marvin 26.1 7 2026-09-18 +SEDOHEPTULOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C7H14O7 0 Marvin 26.1 7 2026-09-18 +SEDOHEPTULOSE InChI InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 +SEDOHEPTULOSE InChIKey HSNZZMHEPUFJNZ-SHUUEZRQSA-N Marvin 26.1 7 2026-09-18 +SELENALYSINE SMILE [NH3+]CC[Se]CC([NH3+])C(O)O C5H16N2O2Se 2 Marvin 26.1 7 2026-09-18 +SELENALYSINE InChI InChI=1S/C5H14N2O2Se/c6-1-2-10-3-4(7)5(8)9/h4-5,8-9H,1-3,6-7H2/p+2 C5H16N2O2Se 2 Marvin 26.1 7 2026-09-18 +SELENALYSINE InChIKey UCRQYSXNSUADEG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +SELENATE SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-18 +SELENATE InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-18 +SELENATE InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +SELENITE SMILE [O-][Se]([O-])=O O3Se -2 Marvin 26.1 7 2026-09-18 +SELENITE InChI InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 O3Se -2 Marvin 26.1 7 2026-09-18 +SELENITE InChIKey MCAHWIHFGHIESP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +SELENOHOMOCYSTEINE SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +SELENOHOMOCYSTEINE InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 +SELENOHOMOCYSTEINE InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 +SELENOLIPOATE SMILE [O-]C(=O)CCCC[C@@H]1CC[Se][Se]1 C8H13O2Se2 -1 Marvin 26.1 7 2026-09-18 +SELENOLIPOATE InChI InChI=1S/C8H14O2Se2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2Se2 -1 Marvin 26.1 7 2026-09-18 +SELENOLIPOATE InChIKey UHXDQFCGWCHHSL-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 +SELENOMETHIONINE SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +SELENOMETHIONINE InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 +SELENOMETHIONINE InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +SEMICARBAZIDE SMILE NNC([O-])=[NH2+] CH5N3O 0 Marvin 26.1 7 2026-09-18 +SEMICARBAZIDE InChI InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) CH5N3O 0 Marvin 26.1 7 2026-09-18 +SEMICARBAZIDE InChIKey DUIOPKIIICUYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SEPO3 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-18 +SEPO3 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-18 +SEPO3 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +SER SMILE [NH3+][C@@H](CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-18 +SER InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 C3H7NO3 0 Marvin 26.1 7 2026-09-18 +SER InChIKey MTCFGRXMJLQNBG-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +SER-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +SEROTONIN SMILE [NH3+]CCc1c[nH]c2ccc(O)cc12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +SEROTONIN InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 +SEROTONIN InChIKey QZAYGJVTTNCVMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +SERYL-AMP SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 +SERYL-AMP InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 +SERYL-AMP InChIKey UVSYURUCZPPUQD-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 +SHIKIMATE SMILE O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O C7H9O5 -1 Marvin 26.1 7 2026-09-18 +SHIKIMATE InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 +SHIKIMATE InChIKey JXOHGGNKMLTUBP-HSUXUTPPSA-M Marvin 26.1 7 2026-09-18 +SHIKIMATE-5P SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-18 +SHIKIMATE-5P InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-18 +SHIKIMATE-5P InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-18 +SINAPALDEHYDE SMILE COc1cc(\C=C\C=O)cc(OC)c1O C11H12O4 0 Marvin 26.1 7 2026-09-18 +SINAPALDEHYDE InChI InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ C11H12O4 0 Marvin 26.1 7 2026-09-18 +SINAPALDEHYDE InChIKey CDICDSOGTRCHMG-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +SINAPATE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O C11H11O5 -1 Marvin 26.1 7 2026-09-18 +SINAPATE InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ C11H11O5 -1 Marvin 26.1 7 2026-09-18 +SINAPATE InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 +SINAPOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +SINAPOYL-COA InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 +SINAPOYL-COA InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-18 +SINAPOYL-S-MALATE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O C15H14O9 -2 Marvin 26.1 7 2026-09-18 +SINAPOYL-S-MALATE InChI InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1 C15H14O9 -2 Marvin 26.1 7 2026-09-18 +SINAPOYL-S-MALATE InChIKey SVOZVFTXNDIEBH-NWALNABHSA-L Marvin 26.1 7 2026-09-18 +SINAPOYLTARTRONATE SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-18 +SINAPOYLTARTRONATE InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-18 +SINAPOYLTARTRONATE InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 +SINAPYL-ALCOHOL SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 +SINAPYL-ALCOHOL InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-18 +SINAPYL-ALCOHOL InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 +SINEFUNGIN SMILE Nc1[nH+]cnc2n(cnc12)C1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H25N7O5 2 Marvin 26.1 7 2026-09-18 +SINEFUNGIN InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+2/t6-,7-,8+,10+,11+,14?/m0/s1 C15H25N7O5 2 Marvin 26.1 7 2026-09-18 +SINEFUNGIN InChIKey LMXOHSDXUQEUSF-PWAUXLQOSA-P Marvin 26.1 7 2026-09-18 +SIROHEME SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 +SIROHEME InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 +SIROHEME InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 +SIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 +SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 +SIROHYDROCHLORIN InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-18 +SKATOLE SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-18 +SKATOLE InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 +SKATOLE InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL SMILE OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C10H17O9 0 Marvin 26.1 7 2026-09-18 +SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C23H39O6P -2 Marvin 26.1 7 2026-09-18 +SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE InChI InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C23H39O6P -2 Marvin 26.1 7 2026-09-18 +SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE InChIKey BJLPWUCPFAJINB-UAQSTNRTSA-L Marvin 26.1 7 2026-09-18 +SN-GLYCEROL-1-PHOSPHATE SMILE OC[C@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 +SN-GLYCEROL-1-PHOSPHATE InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-18 +SN-GLYCEROL-1-PHOSPHATE InChIKey AWUCVROLDVIAJX-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 +SO3 SMILE OS([O-])=O HO3S -1 Marvin 26.1 7 2026-09-18 +SO3 InChI InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 HO3S -1 Marvin 26.1 7 2026-09-18 +SO3 InChIKey LSNNMFCWUKXFEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +SOLANESYL-PYROPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +SOLANESYL-PYROPHOSPHATE InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 +SOLANESYL-PYROPHOSPHATE InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-18 +SORBITOL SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 +SORBITOL InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 +SORBITOL InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 +SORBOSE SMILE OCC(O)C(O)C(O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +SORBOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 +SORBOSE InChIKey BJHIKXHVCXFQLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SORBYL-COA SMILE C\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +SORBYL-COA InChI InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 +SORBYL-COA InChIKey OUDBPEVXTMAWSG-VUJIAKIYSA-I Marvin 26.1 7 2026-09-18 +SPERMIDINE SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-18 +SPERMIDINE InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-18 +SPERMIDINE InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 +SPERMINE SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] C10H30N4 4 Marvin 26.1 7 2026-09-18 +SPERMINE InChI InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 C10H30N4 4 Marvin 26.1 7 2026-09-18 +SPERMINE InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 +SPHINGOSINE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 +SPHINGOSINE InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 +SPHINGOSINE InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-18 +SPHINGOSINE-CERAMIDES SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +SQDG-32-0 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-32-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-32-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-32-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-34-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-34-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-34-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-34-4 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-34-5 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-34-6 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-36-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-36-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-36-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-36-4 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-36-5 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQDG-36-6 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SQUALENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50 0 Marvin 26.1 7 2026-09-18 +SQUALENE InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ C30H50 0 Marvin 26.1 7 2026-09-18 +SQUALENE InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N Marvin 26.1 7 2026-09-18 +SS-DIMETHYL-BETA-PROPIOTHETIN SMILE C[S+](C)CCC([O-])=O C5H10O2S 0 Marvin 26.1 7 2026-09-18 +SS-DIMETHYL-BETA-PROPIOTHETIN InChI InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C5H10O2S 0 Marvin 26.1 7 2026-09-18 +SS-DIMETHYL-BETA-PROPIOTHETIN InChIKey DFPOZTRSOAQFIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SS-Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C15H21O16P3 -3 Marvin 26.1 7 2026-09-18 +SS-Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C15H21O22P4 -4 Marvin 26.1 7 2026-09-18 +SSEA3 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28 0 Marvin 26.1 7 2026-09-18 +SSEA4 SMILE 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InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-18 +STREPTOMYCIN InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 +STRICTOSIDINE SMILE COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 +STRICTOSIDINE InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20+,22+,23-,24+,26+,27-/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 +STRICTOSIDINE InChIKey XBAMJZTXGWPTRM-AWTFMMIESA-O Marvin 26.1 7 2026-09-18 +STRICTOSIDINE-AGLYCONE SMILE 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+SULFOACETALDEHYDE SMILE [O-]S(=O)(=O)CC=O C2H3O4S -1 Marvin 26.1 7 2026-09-18 +SULFOACETALDEHYDE InChI InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C2H3O4S -1 Marvin 26.1 7 2026-09-18 +SULFOACETALDEHYDE InChIKey JTJIXCMSHWPJJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +SULFONATES SMILE [O-]S([*])(=O)=O O3S -1 Marvin 26.1 7 2026-09-18 +SULFOQUINOVOSYLDIACYLGLYCEROL SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 +SULFUR-DIOXIDE SMILE O=S=O O2S 0 Marvin 26.1 7 2026-09-18 +SULFUR-DIOXIDE InChI InChI=1S/O2S/c1-3-2 O2S 0 Marvin 26.1 7 2026-09-18 +SULFUR-DIOXIDE InChIKey RAHZWNYVWXNFOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SULOCHRIN SMILE COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O C17H16O7 0 Marvin 26.1 7 2026-09-18 +SULOCHRIN InChI InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3 C17H16O7 0 Marvin 26.1 7 2026-09-18 +SULOCHRIN InChIKey YJRLSCDUYLRBIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +SUPER-OXIDE SMILE [O][O-] O2 -1 Marvin 26.1 7 2026-09-18 +SUPER-OXIDE InChI InChI=1S/HO2/c1-2/h1H/p-1 O2 -1 Marvin 26.1 7 2026-09-18 +SUPER-OXIDE InChIKey OUUQCZGPVNCOIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +SYRINGETIN SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +SYRINGETIN InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 +SYRINGETIN InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Salicyl-L-cysteinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)NC(=O)c1ccccc1O C24H35N4O11PS2 0 Marvin 26.1 7 2026-09-18 +Salicyl-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Salicyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 +Salicyl-threonyl-PmsG SMILE C[C@@H](O)[C@H](NC(=O)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H37N4O12PS 0 Marvin 26.1 7 2026-09-18 +Salicylmethyloxazolinyl-PmsG SMILE C[C@H]1OC(=N[C@@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1ccccc1O C25H35N4O11PS 0 Marvin 26.1 7 2026-09-18 +Salmonella-LT2-LPS SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](C)[C@H](O)C[C@H]%10O)[C@@H]9O[C@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@@H](C)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@H]%12O[C@H](C)[C@H](O)C[C@H]%12O)[C@@H]%11O[C@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@@H](C)[C@H](O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O[C@H]%14O[C@H](C)[C@H](O)C[C@H]%14O)[C@@H]%13O[*])[C@@H](O)[C@H]%12O)[C@H]%11O)[C@@H](O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C235H402N3O139P4 -10 Marvin 26.1 7 2026-09-18 +Saturated-2-Lysophosphatidates SMILE O[C@H](COC(=O)CCC[*])COP([O-])([O-])=O C7H12O7P -2 Marvin 26.1 7 2026-09-18 +Saturated-Fatty-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C18H31N3O9PS 0 Marvin 26.1 7 2026-09-18 +Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C25H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Schisto-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Secondary-Alcohols SMILE OC(C[*])C[*] C3H6O 0 Marvin 26.1 7 2026-09-18 +Secondary-Amines SMILE [*]C[NH2+]C[*] C2H6N 1 Marvin 26.1 7 2026-09-18 +Secondary-Nitroalkanes SMILE [O-][N+](=O)C([*])[*] CHNO2 0 Marvin 26.1 7 2026-09-18 +Selenomonas-ruminantium-peptidoglycan SMILE C[C@@H](NC(=O)[C@H](CCC[C@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](N(CCCCC[NH3+])C(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N(CCCCC[NH3+])[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C84H137N16O40 -2 Marvin 26.1 7 2026-09-18 +Seminolipids SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O C10H15O12S -1 Marvin 26.1 7 2026-09-18 +Semiplastoquinones SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)[C-]1[O] C53H80O2 -1 Marvin 26.1 7 2026-09-18 +Semiplastoquinones InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/q-1/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 -1 Marvin 26.1 7 2026-09-18 +Semiplastoquinones InChIKey MMYPJOSCGGGUHI-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 +Semiquinones SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2 0 Marvin 26.1 7 2026-09-18 +Serines SMILE [NH3+]C(CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-18 +Serines InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) C3H7NO3 0 Marvin 26.1 7 2026-09-18 +Serines InChIKey MTCFGRXMJLQNBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Seryl-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 +Seryl-Seryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 +Sesquisabinene SMILE CC(CCC=C(C)C)C12CC1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 +Sesquisabinene InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 +Sesquisabinene InChIKey DYUSFBWNOCHOFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Sesterterpanyl-glycero-phospholipids SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H107O6P -1 Marvin 26.1 7 2026-09-18 +SfmA-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +SfmB-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +SfmC-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +SgcC2-3-chloro-5-hydroxy-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1cc(O)c(O)c(Cl)c1 C23H35ClN4O11PS 1 Marvin 26.1 7 2026-09-18 +SgcC2-3-chloro-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1ccc(O)c(Cl)c1 C23H35ClN4O10PS 1 Marvin 26.1 7 2026-09-18 +SgcC2-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SgcC2-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 +Short-Alpha-14-Glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19 0 Marvin 26.1 7 2026-09-18 +Short-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-2-Methyl-Fatty-Acids SMILE CC(CC[*])C([O-])=O C5H8O2 -1 Marvin 26.1 7 2026-09-18 +Short-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCC[*] C4H6O2 -1 Marvin 26.1 7 2026-09-18 +Short-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C25H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +Short-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C20H35N3O9PS 0 Marvin 26.1 7 2026-09-18 +Short-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Short-Chain-Alcohols SMILE OCCC[*] C3H7O 0 Marvin 26.1 7 2026-09-18 +Short-Chain-Aldehydes SMILE [*]CCCCC=O C5H9O 0 Marvin 26.1 7 2026-09-18 +Short-Chain-Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 +Short-Chain-Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Short-Chain-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Short-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Short-Heparan-Fragments SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C14H18NO18S2 -3 Marvin 26.1 7 2026-09-18 +Short-Mannan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 +Short-OH-Long-FA-Esters SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 +Short-RNA-Fragments SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 +Short-chain-fatty-acids SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 +Sial-23-Gal-13-GlcN-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 +Sial-23-Gal-13-Sial-16-GlcN-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27 -2 Marvin 26.1 7 2026-09-18 +Sialyl-23-neolactohexaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C70H118N4O41 -1 Marvin 26.1 7 2026-09-18 +Sialyl-Tn-Antigen SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)O[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C22H34N3O15 0 Marvin 26.1 7 2026-09-18 +Sialyloligosaccharides SMILE CC(=O)N[C@@H]1[C@@H](O)CC(O[*])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -1 Marvin 26.1 7 2026-09-18 +SibD-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Siderophore SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Single-Stranded-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4 -4 Marvin 26.1 7 2026-09-18 +SlyD-Ni SMILE *[NH2+][C@@H](CC1~C~[N](~[Ni]~[N]2~C~N~C(C[C@H]([NH2+]*)C(*)=O)~C~2)~C~N~1)C(*)=O C12H10N6NiO2 2 Marvin 26.1 7 2026-09-18 +Sorbose-phosphates SMILE OCC(O)C(O)C(O)C(=O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Sorbose-phosphates InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +Sorbose-phosphates InChIKey ZKLLSNQJRLJIGT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +SoxY-S-S-Thiocysteine SMILE SSSC[C@H]([NH2+][*])C([*])=O C3H6NOS3 1 Marvin 26.1 7 2026-09-18 +SoxY-S-Thiocysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +SoxY-Systeine-Sulfinate SMILE [O-]S(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO3S2 0 Marvin 26.1 7 2026-09-18 +SoxY-Thiocysteine-S-Sulfate SMILE [O-]S(=O)(=O)SSSC[C@H]([NH2+][*])C([*])=O C3H5NO4S4 0 Marvin 26.1 7 2026-09-18 +SoxY-Thiocysteine-Sulfate SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4S3 0 Marvin 26.1 7 2026-09-18 +SoxZY-Cysteine-Sulfate SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO4S2 0 Marvin 26.1 7 2026-09-18 +SoxZY-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Soyasapogenol-B-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Soyasapogenol-E-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 +Soyasapogenols SMILE CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H]([*])[C@@H]1[*] C30H48O2 0 Marvin 26.1 7 2026-09-18 +Spectinabilin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Sphing-4-8-10-trienine-ceramides SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H32NO3 0 Marvin 26.1 7 2026-09-18 +Sphing-8-enine-ceramides SMILE CCCCCCCCCC=CCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +Sphing-8E-enine-ceramides SMILE CCCCCCCCC\C=C\CCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +Sphing-8Z-enine-ceramides SMILE CCCCCCCCC\C=C/CCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 +Sphinga-4-8-dienine-18-O-Ceramides SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCC=CCCCCCCCCC C36H69NO3 0 Marvin 26.1 7 2026-09-18 +Sphinga-4-8-dienine-18-O-Ceramides InChI InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21?,31-29+/t34-,35+/m0/s1 C36H69NO3 0 Marvin 26.1 7 2026-09-18 +Sphinga-4-8-dienine-18-O-Ceramides InChIKey WNPWDGNHTKGEDS-OXRDPWHPSA-N Marvin 26.1 7 2026-09-18 +Sphinga-4-8-dienine-Ceramides SMILE CCCCCCCCCC=CCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 +Sphinga-4E-8E-dienine-Ceramides SMILE CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 +Sphinga-4E-8Z-dienine-Ceramides SMILE CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 +Sphingadienine SMILE CCCCCCCCCC=CCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-18 +Sphingadienine InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10?,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 +Sphingadienine InChIKey RTQVJTLVVBJRJG-HWJAXULBSA-O Marvin 26.1 7 2026-09-18 +Sphingoid-1-phosphates SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] C3H8NO5P -1 Marvin 26.1 7 2026-09-18 +Sphingoids SMILE [NH3+][C@@H](CO)[C@H](O)[*] C3H9NO2 1 Marvin 26.1 7 2026-09-18 +Sphingomyelins SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6P 0 Marvin 26.1 7 2026-09-18 +Spirometo-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 +Spliced-tRNA-precursor SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 +SpnA-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SpnB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SpnC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SpnD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SpnE-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Stearoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 +Stearoyl-PKS2 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 +Stearoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 +Stearoyl-lipid SMILE CCCCCCCCCCCCCCCCCC([*])=O C18H35O 0 Marvin 26.1 7 2026-09-18 +Steroid-13-Dione SMILE CC12CCC3C(CCC4CC(=O)[CH-]C(=O)C34C)C1CCC2[*] C19H26O2 -1 Marvin 26.1 7 2026-09-18 +Steroid-Esters SMILE O=C1CCC2C(CCC3C4CCCCC4CCC23)O1 C17H26O2 0 Marvin 26.1 7 2026-09-18 +Steroid-Esters InChI InChI=1S/C17H26O2/c18-17-10-8-15-14-6-5-11-3-1-2-4-12(11)13(14)7-9-16(15)19-17/h11-16H,1-10H2 C17H26O2 0 Marvin 26.1 7 2026-09-18 +Steroid-Esters InChIKey NXUXJDQFMJUFOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Steroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CCC2[*] C19H31 0 Marvin 26.1 7 2026-09-18 +Sterol-27-Glucosides SMILE CC(C1CCC2C1CCC1C2CCC2CCCCC12)C1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 C32H50O8 0 Marvin 26.1 7 2026-09-18 +Sterol-27-Glucosides InChI InChI=1S/C32H50O8/c1-16-13-26(39-31(37)25(16)15-38-32-30(36)29(35)28(34)27(14-33)40-32)17(2)19-9-10-24-21(19)11-12-22-20-6-4-3-5-18(20)7-8-23(22)24/h17-24,26-30,32-36H,3-15H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,26?,27-,28-,29+,30-,32-/m1/s1 C32H50O8 0 Marvin 26.1 7 2026-09-18 +Sterol-27-Glucosides InChIKey NOAUMPXPHDYVDR-CUOCVKFKSA-N Marvin 26.1 7 2026-09-18 +Sterol-3-beta-D-glucosides SMILE CC12CCC3C(CCC4CC(CCC34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1CCC2[*] C25H41O6 0 Marvin 26.1 7 2026-09-18 +Sterols SMILE CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 +Steryl-Esters SMILE CC12CCC3C(CCC4CC(CCC34C)OC([*])=O)C1CCC2[*] C20H30O2 0 Marvin 26.1 7 2026-09-18 +Straight-Chain-234-Sat-FA SMILE [O-]C(=O)CCC[*] C4H6O2 -1 Marvin 26.1 7 2026-09-18 +Straight-Chain-234-Sat-FA-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Straight-Chain-234-Sat-FALD SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 +Streptovaricin-Undecaketide-PKS SMILE C[C@@H](\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C49H73N4O18PS 0 Marvin 26.1 7 2026-09-18 +Styryl-Pyrone-1-3Ketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)\C=C\c1ccccc1 C27H36N3O11PS 0 Marvin 26.1 7 2026-09-18 +Suberoyl-ACP-methyl-esters SMILE COC(=O)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PS 0 Marvin 26.1 7 2026-09-18 +Succinyl-acp-methyl-ester SMILE COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O11PS 0 Marvin 26.1 7 2026-09-18 +Succinyl-acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O C18H29N3O11PS -1 Marvin 26.1 7 2026-09-18 +Sugar-1-Phosphate SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +Sugar-alcohols SMILE OCC(O)[*] C2H5O2 0 Marvin 26.1 7 2026-09-18 +SulM-NRPS-L-2-3-DAP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +SulM-NRPS-L-Ala-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Sulfamates SMILE [O-]S(=O)(=O)NC[*] CH3NO3S -1 Marvin 26.1 7 2026-09-18 +Sulfatase-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Sulfatase-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Sulfhydryl-Groups SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Sulfhydryls SMILE SC([*])[*] CH2S 0 Marvin 26.1 7 2026-09-18 +Sulfines SMILE O\[S+]=C\[*] CH2OS 1 Marvin 26.1 7 2026-09-18 +Sulfo-Aldehydes SMILE O\C(=C/C=C/C(=O)S([O-])(=O)=O)C([O-])=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 +Sulfo-Aldehydes InChI InChI=1S/C6H6O7S/c7-4(6(9)10)2-1-3-5(8)14(11,12)13/h1-3,7H,(H,9,10)(H,11,12,13)/p-2/b3-1+,4-2- C6H4O7S -2 Marvin 26.1 7 2026-09-18 +Sulfo-Aldehydes InChIKey XURSKQIDYVYXMT-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 +Sulfonamides SMILE NS([*])(=O)=O H2NO2S 0 Marvin 26.1 7 2026-09-18 +Sulfones SMILE [*]S([*])(=O)=O O2S 0 Marvin 26.1 7 2026-09-18 +Sulfur-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Sulfur-Carrier-Proteins-ThiI SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Sulfur-Carriers-Gly-Gly SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +Sulfurated-Sulfur-Acceptors SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Sulfurylated-ThiI SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Syringaresinol SMILE COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1 C22H26O8 0 Marvin 26.1 7 2026-09-18 +Syringaresinol InChI InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3 C22H26O8 0 Marvin 26.1 7 2026-09-18 +Syringaresinol InChIKey KOWMJRJXZMEZLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +T-2-NONENAL-CMPD SMILE CCCCCC\C=C\C=O C9H16O 0 Marvin 26.1 7 2026-09-18 +T-2-NONENAL-CMPD InChI InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ C9H16O 0 Marvin 26.1 7 2026-09-18 +T-2-NONENAL-CMPD InChIKey BSAIUMLZVGUGKX-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 +T2-C4-DECADIENYL-COA SMILE CCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +T2-C4-DECADIENYL-COA InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 +T2-C4-DECADIENYL-COA InChIKey FASAKYLWSRDQOH-IMVFQKDNSA-I Marvin 26.1 7 2026-09-18 +T2-DECENOYL-COA SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +T2-DECENOYL-COA InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 +T2-DECENOYL-COA InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-18 +TABERSONINE SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 +TABERSONINE InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 +TABERSONINE InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 +TAG-18-2-32-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-32-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-32-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-34-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-34-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-34-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-34-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-34-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-5s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-36-6s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-38-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-38-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-38-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-38-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-38-5s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-40-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-40-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-40-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-40-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-2-40-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-32-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-32-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-32-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-34-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-34-1 SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-34-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-34-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-36-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-36-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-36-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-36-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-36-5s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-36-6s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-38-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-38-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-38-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-38-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-38-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-38-5s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-40-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-40-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-40-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-40-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAG-18-3-40-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +TAGATOSE SMILE OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 +TAGATOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +TAGATOSE InChIKey BJHIKXHVCXFQLS-PQLUHFTBSA-N Marvin 26.1 7 2026-09-18 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C4H4O6 -2 Marvin 26.1 7 2026-09-18 +TARTRATE InChIKey FEWJPZIEWOKRBE-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 +TARTRONATE-S-ALD SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 +TARTRONATE-S-ALD InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 +TARTRONATE-S-ALD InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +TAURINE SMILE [NH3+]CCS([O-])(=O)=O C2H7NO3S 0 Marvin 26.1 7 2026-09-18 +TAURINE InChI InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) C2H7NO3S 0 Marvin 26.1 7 2026-09-18 +TAURINE InChIKey XOAAWQZATWQOTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TAUROCYAMINE SMILE NC(=[NH2+])NCCS([O-])(=O)=O C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 +TAUROCYAMINE InChI InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 +TAUROCYAMINE InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TAUROLITHOCHOLATE SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO5S -2 Marvin 26.1 7 2026-09-18 +TAUROLITHOCHOLATE InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H43NO5S -2 Marvin 26.1 7 2026-09-18 +TAUROLITHOCHOLATE InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-L Marvin 26.1 7 2026-09-18 +TAUROLITHOCHOLATE-SULFATE SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO8S2 -3 Marvin 26.1 7 2026-09-18 +TAUROLITHOCHOLATE-SULFATE InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H42NO8S2 -3 Marvin 26.1 7 2026-09-18 +TAUROLITHOCHOLATE-SULFATE InChIKey HSNPMXROZIQAQD-GBURMNQMSA-K Marvin 26.1 7 2026-09-18 +TAXA-411-DIENE SMILE CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C[C@H](CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-18 +TAXA-411-DIENE InChI InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 +TAXA-411-DIENE InChIKey FRJSECSOXKQMOD-HQRMLTQVSA-N Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5-ALPHA-YL-ACETATE SMILE CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O2 0 Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5-ALPHA-YL-ACETATE InChI InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C22H34O2 0 Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5-ALPHA-YL-ACETATE InChIKey APIZAZFFQBVSJA-ZJDLJICXSA-N Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5A-OL SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5A-OL InChI InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5A-OL InChIKey QHDGSWAXTYWVOP-ZNWBIBPKSA-N Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5A13A-DIOL SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C C20H32O2 0 Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5A13A-DIOL InChI InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 +TAXA-42011-DIEN-5A13A-DIOL InChIKey VTDWDDILICLAEK-RDGCENLJSA-N Marvin 26.1 7 2026-09-18 +TAXUYUNNANIN-C SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-18 +TAXUYUNNANIN-C InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 +TAXUYUNNANIN-C InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-18 +TDP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 +TDP InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 +TDP InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 +TDP-D-FUCOSAMINE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +TDP-D-FUCOSAMINE InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 +TDP-D-FUCOSAMINE InChIKey UIVJXHWSIFBBCY-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 +TDP-FUC4NAC SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +TDP-FUC4NAC InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 +TDP-FUC4NAC InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 +TEREPHTHALATE SMILE [O-]C(=O)c1ccc(cc1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-18 +TEREPHTHALATE InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-18 +TEREPHTHALATE InChIKey KKEYFWRCBNTPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +TESTOLATE SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 +TESTOLATE InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 +TESTOLATE InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-18 +TESTOLOLACTONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-18 +TESTOLOLACTONE InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 +TESTOLOLACTONE InChIKey CNIXJDVUMXTEKX-DZBHQSCQSA-N Marvin 26.1 7 2026-09-18 +TESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 +TESTOSTERONE InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 +TESTOSTERONE InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 +TETCYCLACIS SMILE Clc1ccc(cc1)N1N=NC2C3CC(C4N=NC34)C12 C13H12ClN5 0 Marvin 26.1 7 2026-09-18 +TETCYCLACIS InChI InChI=1S/C13H12ClN5/c14-6-1-3-7(4-2-6)19-13-9-5-8(12(13)17-18-19)10-11(9)16-15-10/h1-4,8-13H,5H2 C13H12ClN5 0 Marvin 26.1 7 2026-09-18 +TETCYCLACIS InChIKey DPOWHSMECVNHAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TETRA-H-BIOPTERIN SMILE CC(O)C(O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +TETRA-H-BIOPTERIN InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3?,4-,6?/m1/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 +TETRA-H-BIOPTERIN InChIKey FNKQXYHWGSIFBK-NHTYNGABSA-O Marvin 26.1 7 2026-09-18 +TETRACHLOROETHENE SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-18 +TETRACHLOROETHENE InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-18 +TETRACHLOROETHENE InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TETRACHLOROHYDROQUINONE SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +TETRACHLOROHYDROQUINONE InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 +TETRACHLOROHYDROQUINONE InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +TETRACOSANOATE SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C24H47O2 -1 Marvin 26.1 7 2026-09-18 +TETRACOSANOATE InChI InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 C24H47O2 -1 Marvin 26.1 7 2026-09-18 +TETRACOSANOATE InChIKey QZZGJDVWLFXDLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +TETRADECANOYL-COA SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +TETRADECANOYL-COA InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 +TETRADECANOYL-COA InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 +TETRADEHYDROACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\C[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +TETRAHYD-CPD SMILE Oc1cc(O)c2c(O)cc(O)cc2c1 C10H8O4 0 Marvin 26.1 7 2026-09-18 +TETRAHYD-CPD InChI InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 +TETRAHYD-CPD InChIKey BCMKHWMDTMUUSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TETRAHYDROPALMATINE SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC C21H25NO4 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROPALMATINE InChI InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 C21H25NO4 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROPALMATINE InChIKey AEQDJSLRWYMAQI-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 +TETRAHYDROTHIOPHENE SMILE C1CCSC1 C4H8S 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROTHIOPHENE InChI InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 C4H8S 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROTHIOPHENE InChIKey RAOIDOHSFRTOEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TETRAHYDROTHIOPHENE-1-OXIDE SMILE O=S1CCCC1 C4H8OS 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROTHIOPHENE-1-OXIDE InChI InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 C4H8OS 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROTHIOPHENE-1-OXIDE InChIKey ISXOBTBCNRIIQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TETRAHYDROXYPTERIDINE SMILE Oc1nc(O)c2NC(=O)C([O-])=[NH+]c2n1 C6H4N4O4 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROXYPTERIDINE InChI InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C6H4N4O4 0 Marvin 26.1 7 2026-09-18 +TETRAHYDROXYPTERIDINE InChIKey MVKRISPIRVEPFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TETRAKETIDE-PYRONE SMILE OC1=CC(=O)OC(CC([*])=O)=C1 C7H5O4 0 Marvin 26.1 7 2026-09-18 +TETRANITROMETHANE SMILE [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O CN4O8 0 Marvin 26.1 7 2026-09-18 +TETRANITROMETHANE InChI InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13 CN4O8 0 Marvin 26.1 7 2026-09-18 +TETRANITROMETHANE InChIKey NYTOUQBROMCLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THEANINE SMILE CCN=C(O)CCC([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +THEANINE InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) C7H14N2O3 0 Marvin 26.1 7 2026-09-18 +THEANINE InChIKey DATAGRPVKZEWHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THF SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 +THF InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 +THF InChIKey KLSCPTSNGFIJPZ-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 +THF-GLU-N SMILE NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H21N7O5 -1 Marvin 26.1 7 2026-09-18 +THI5-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +THI5-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 +THI5-Lys-PLP SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6P -1 Marvin 26.1 7 2026-09-18 +THIABENDAZOLE SMILE c1nc(cs1)-c1nc2ccccc2[nH]1 C10H7N3S 0 Marvin 26.1 7 2026-09-18 +THIABENDAZOLE InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C10H7N3S 0 Marvin 26.1 7 2026-09-18 +THIABENDAZOLE InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THIALYSINE SMILE [NH3+]CCSC[C@H]([NH3+])C([O-])=O C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 +THIALYSINE InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 +THIALYSINE InChIKey GHSJKUNUIHUPDF-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 +THIAMINE SMILE Cc1c(CCO)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H18N4OS 2 Marvin 26.1 7 2026-09-18 +THIAMINE InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H18N4OS 2 Marvin 26.1 7 2026-09-18 +THIAMINE InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +THIAMINE-ALDEHYDE SMILE Cc1c(CC=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H16N4OS 2 Marvin 26.1 7 2026-09-18 +THIAMINE-ALDEHYDE InChI InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H16N4OS 2 Marvin 26.1 7 2026-09-18 +THIAMINE-ALDEHYDE InChIKey YLTKXCQXTWMOIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +THIAMINE-P SMILE Cc1c(CCOP([O-])([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 +THIAMINE-P InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 +THIAMINE-P InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +THIAMINE-PYROPHOSPHATE SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-18 +THIAMINE-PYROPHOSPHATE InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-18 +THIAMINE-PYROPHOSPHATE InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +THIAZOL-YL-INDOLE SMILE c1csc(n1)-c1c[nH]c2ccccc12 C11H8N2S 0 Marvin 26.1 7 2026-09-18 +THIAZOL-YL-INDOLE InChI InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H C11H8N2S 0 Marvin 26.1 7 2026-09-18 +THIAZOL-YL-INDOLE InChIKey IYODIJVWGPRBGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THIDIAZURON SMILE [O-]C(Nc1cnns1)=[NH+]c1ccccc1 C9H8N4OS 0 Marvin 26.1 7 2026-09-18 +THIDIAZURON InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C9H8N4OS 0 Marvin 26.1 7 2026-09-18 +THIDIAZURON InChIKey HFCYZXMHUIHAQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THIOCITRULLINE SMILE [NH3+]C(CCCNC([S-])=[NH2+])C([O-])=O C6H13N3O2S 0 Marvin 26.1 7 2026-09-18 +THIOCITRULLINE InChI InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) C6H13N3O2S 0 Marvin 26.1 7 2026-09-18 +THIOCITRULLINE InChIKey BKGWACHYAMTLAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THIOCYSTEINE SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 +THIOCYSTEINE InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 +THIOCYSTEINE InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 +THIOFORMAMIDE SMILE SC=N CH3NS 0 Marvin 26.1 7 2026-09-18 +THIOFORMAMIDE InChI InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) CH3NS 0 Marvin 26.1 7 2026-09-18 +THIOFORMAMIDE InChIKey CYEBJEDOHLIWNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THIOGLYCOLATE SMILE [O-]C(=O)CS C2H3O2S -1 Marvin 26.1 7 2026-09-18 +THIOGLYCOLATE InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C2H3O2S -1 Marvin 26.1 7 2026-09-18 +THIOGLYCOLATE InChIKey CWERGRDVMFNCDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +THIOHYDROXIMATE-O-SULFATES SMILE [O-]S(=O)(=O)O\N=C(/[S-])[*] CNO4S2 -2 Marvin 26.1 7 2026-09-18 +THIOMORPHOLINE-3-CARBOXYLATE SMILE [O-]C(=O)C1CSCC[NH2+]1 C5H9NO2S 0 Marvin 26.1 7 2026-09-18 +THIOMORPHOLINE-3-CARBOXYLATE InChI InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) C5H9NO2S 0 Marvin 26.1 7 2026-09-18 +THIOMORPHOLINE-3-CARBOXYLATE InChIKey JOKIQGQOKXGHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THIOPHENE-2-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +THIOPHENE-2-CARBONYL-COA InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 +THIOPHENE-2-CARBONYL-COA InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 +THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 +THMPT InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 +THMPT InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-18 +THR SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 +THR InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 +THR InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 +THR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +THREO-3-HYDROXY-L-ASPARTATE SMILE [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +THREO-3-HYDROXY-L-ASPARTATE InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 +THREO-3-HYDROXY-L-ASPARTATE InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 +THREO-DS-ISO-CITRATE SMILE O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 +THREO-DS-ISO-CITRATE InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 C6H5O7 -3 Marvin 26.1 7 2026-09-18 +THREO-DS-ISO-CITRATE InChIKey ODBLHEXUDAPZAU-ZAFYKAAXSA-K Marvin 26.1 7 2026-09-18 +THREOSE SMILE OC[C@@H](O)[C@H](O)C=O C4H8O4 0 Marvin 26.1 7 2026-09-18 +THREOSE InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 +THREOSE InChIKey YTBSYETUWUMLBZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 +THRYROXINE SMILE [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +THRYROXINE InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 +THRYROXINE InChIKey XUIIKFGFIJCVMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THYMIDINE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1[O-] C10H13N2O5 -1 Marvin 26.1 7 2026-09-18 +THYMIDINE InChI InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/p-1/t6-,7+,8+/m0/s1 C10H13N2O5 -1 Marvin 26.1 7 2026-09-18 +THYMIDINE InChIKey IQFYYKKMVGJFEH-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 +THYMINE SMILE Cc1cnc(O)nc1O C5H6N2O2 0 Marvin 26.1 7 2026-09-18 +THYMINE InChI InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) C5H6N2O2 0 Marvin 26.1 7 2026-09-18 +THYMINE InChIKey RWQNBRDOKXIBIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THZ SMILE Cc1ncsc1CCO C6H9NOS 0 Marvin 26.1 7 2026-09-18 +THZ InChI InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 C6H9NOS 0 Marvin 26.1 7 2026-09-18 +THZ InChIKey BKAWJIRCKVUVED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +THZ-P SMILE Cc1ncsc1CCOP([O-])([O-])=O C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 +THZ-P InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 +THZ-P InChIKey OCYMERZCMYJQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +TIRON SMILE [Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 +TIRON InChI InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 +TIRON InChIKey ISWQCIVKKSOKNN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +TMP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +TMP InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 +TMP InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 +TOLUENE SMILE Cc1ccccc1 C7H8 0 Marvin 26.1 7 2026-09-18 +TOLUENE InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 C7H8 0 Marvin 26.1 7 2026-09-18 +TOLUENE InChIKey YXFVVABEGXRONW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TOLUENECISDHDIOL SMILE CC1=CC=C[C@H](O)[C@@H]1O C7H10O2 0 Marvin 26.1 7 2026-09-18 +TOLUENECISDHDIOL InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1 C7H10O2 0 Marvin 26.1 7 2026-09-18 +TOLUENECISDHDIOL InChIKey FTZZKLFGNQOODA-NKWVEPMBSA-N Marvin 26.1 7 2026-09-18 +TOPAQUINONE SMILE 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InChI=1S/C10H8O3/c11-7-1-2-9-6(3-7)4-8(12)5-10(9)13/h1-5,11-13H C10H8O3 0 Marvin 26.1 7 2026-09-18 +TRINAPHTAL-CPD InChIKey YZEMVBNZFGKQIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TRIPEPTIDES SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C6H8N3O4 0 Marvin 26.1 7 2026-09-18 +TRIS SMILE [NH3+]C(CO)(CO)CO C4H12NO3 1 Marvin 26.1 7 2026-09-18 +TRIS InChI InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C4H12NO3 1 Marvin 26.1 7 2026-09-18 +TRIS InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +TRIS-HYDROCHLORIDE SMILE [Cl-].[NH3+]C(CO)(CO)CO C4H12ClNO3 0 Marvin 26.1 7 2026-09-18 +TRIS-HYDROCHLORIDE InChI InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H C4H12ClNO3 0 Marvin 26.1 7 2026-09-18 +TRIS-HYDROCHLORIDE InChIKey QKNYBSVHEMOAJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TRNAS-WITH-N3-METHYLCYTOSINE SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 +TROPATE SMILE OCC(C([O-])=O)c1ccccc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +TROPATE InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 +TROPATE InChIKey JACRWUWPXAESPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +TROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 +TROPINE InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+ C8H16NO 1 Marvin 26.1 7 2026-09-18 +TROPINE InChIKey CYHOMWAPJJPNMW-JIGDXULJSA-O Marvin 26.1 7 2026-09-18 +TROPINONE SMILE C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-18 +TROPINONE InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C8H14NO 1 Marvin 26.1 7 2026-09-18 +TROPINONE InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-O Marvin 26.1 7 2026-09-18 +TRP SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +TRP InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 +TRP InChIKey QIVBCDIJIAJPQS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 +TRP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +TRYPANOTHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 +TRYPANOTHIONE InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 +TRYPANOTHIONE InChIKey PHDOXVGRXXAYEB-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 +TRYPANOTHIONE-DISULFIDE SMILE [NH3+][C@@H](CCC([O-])=NC1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 +TRYPANOTHIONE-DISULFIDE InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18?,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 +TRYPANOTHIONE-DISULFIDE InChIKey LZMSXDHGHZKXJD-WPOPZESYSA-I Marvin 26.1 7 2026-09-18 +TRYPSINOGENS SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])[NH2+][*])C([*])=O C12H25N3O2 2 Marvin 26.1 7 2026-09-18 +TRYPTAMINE SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 +TRYPTAMINE InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 +TRYPTAMINE InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +TTP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 +TTP InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-5/t6-,7+,8+/m0/s1 C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 +TTP InChIKey NHVNXKFIZYSCEB-XLPZGREQSA-I Marvin 26.1 7 2026-09-18 +TUBERACTINOMYCIN-A SMILE [NH3+]CC[C@@H](O)[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O11 -1 Marvin 26.1 7 2026-09-18 +TUBERACTINOMYCIN-A InChI InChI=1S/C25H43N13O11/c26-2-1-15(41)9(27)3-16(42)32-11-5-30-23(48)18(10-4-17(43)37-24(28)36-10)38-20(45)12(6-31-25(29)49)33-21(46)13(7-39)35-22(47)14(8-40)34-19(11)44/h6,9-11,13-15,17-18,39-41,43H,1-5,7-8,26-27H2,(H,30,48)(H,32,42)(H,33,46)(H,34,44)(H,35,47)(H,38,45)(H3,28,36,37)(H3,29,31,49)/p-1/b12-6-/t9-,10-,11+,13+,14+,15-,17+,18+/m1/s1 C25H42N13O11 -1 Marvin 26.1 7 2026-09-18 +TUBERACTINOMYCIN-A InChIKey JCTPGOAHEVLZAB-PRPOONDPSA-M Marvin 26.1 7 2026-09-18 +TUBERACTINOMYCIN-O SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\N=C(\[O-])/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C1[O-])[C@H]1CCNC(=[NH2+])N1 C25H41N13O9 -2 Marvin 26.1 7 2026-09-18 +TUBERACTINOMYCIN-O InChI InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/p-2/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1 C25H41N13O9 -2 Marvin 26.1 7 2026-09-18 +TUBERACTINOMYCIN-O InChIKey IJLXXTHFOUHWGE-XGRXGJMSSA-L Marvin 26.1 7 2026-09-18 +TUBERCULOSTEARATE SMILE CCCCCCCCC(C)CCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 +TUBERCULOSTEARATE InChI InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 +TUBERCULOSTEARATE InChIKey BEOUGZFCUMNGOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +TUM1-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +TUM1-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +TUNGSTATE SMILE O.O.O.O.[W] H2O4W 0 Marvin 26.1 7 2026-09-18 +TUNGSTATE InChI InChI=1S/4H2O.W/h4*1H2; H2O4W 0 Marvin 26.1 7 2026-09-18 +TUNGSTATE InChIKey BDPNSNXYBGIFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +TYLOSIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-18 +TYLOSIN InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C46H78NO17 1 Marvin 26.1 7 2026-09-18 +TYLOSIN InChIKey WBPYTXDJUQJLPQ-VMXQISHHSA-O Marvin 26.1 7 2026-09-18 +TYR SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 +TYR InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 +TYR InChIKey OUYCCCASQSFEME-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 +TYR-tRNA-Containing-2O-MeGuanosine SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +TYR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +TYRAMINE SMILE [NH3+]CCc1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +TYRAMINE InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 +TYRAMINE InChIKey DZGWFCGJZKJUFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +Teichoic-Acid SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C74H121N2O22P3 -3 Marvin 26.1 7 2026-09-18 +Teichoic-P-Gro SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C77H127N2O27P4 -4 Marvin 26.1 7 2026-09-18 +Teichoic-P-Gro-Glc SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](CO[*])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C83H137N2O32P4 -4 Marvin 26.1 7 2026-09-18 +Teichoic-Peptidoglycan-Complex SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C58H95N10O38P2 -3 Marvin 26.1 7 2026-09-18 +Tentoxilysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Terminal-Olefins SMILE [*]C=C C2H3 0 Marvin 26.1 7 2026-09-18 +Tertiary-Alcohols SMILE OC([*])([*])[*] CHO 0 Marvin 26.1 7 2026-09-18 +Tertiary-Amines SMILE [*]N([*])[*] N 0 Marvin 26.1 7 2026-09-18 +Tetradec-2-enoyl-ACPs SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +Tetradec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 +Tetradecaketide-Naphthomycin-PKS SMILE CC(\C=C\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(O)CC(=O)C(\C)=C\CC(O)\C=C\C(C)C(O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C54H75N4O18PS 0 Marvin 26.1 7 2026-09-18 +Tetradepsipeptide-Valyl-Carrier-Proteins SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N5O14PS 0 Marvin 26.1 7 2026-09-18 +Tetragalactosyldiacylglycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C29H46O25 0 Marvin 26.1 7 2026-09-18 +Tetrahydroneopterins SMILE OCC(O)C(O)[C@H]1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +Tetrahydroneopterins InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3-,4?,6?/m1/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 +Tetrahydroneopterins InChIKey XHIXPVCTDRNTTC-NDRTZFFLSA-N Marvin 26.1 7 2026-09-18 +Tetraketide-Ansamycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-Chaxamycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-Naphthomycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-OH-Ansamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-OH-Chaxamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-OH-Naphthomycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-OH-Rifamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-OH-Streptovaricin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 +Tetraketide-Streptovaricin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 +Tetramethylated-Mycocerosic-Acids SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C25H48O2 -1 Marvin 26.1 7 2026-09-18 +Tetramethylated-mycocerosyl-MAS SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H73N3O9PS 0 Marvin 26.1 7 2026-09-18 +Tetrapeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C8H10N4O5 0 Marvin 26.1 7 2026-09-18 +Thalian-diols SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)C([*])C([*])C2=C1C([*])C([*])[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H46O 0 Marvin 26.1 7 2026-09-18 +Thi-S SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +ThiI-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +ThiI-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +ThiS-CoASH-proteins SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thiarsahydroxy-ArsC SMILE O[As]([O-])(=O)SC[C@H](N[*])C([*])=O C3H5AsNO4S -1 Marvin 26.1 7 2026-09-18 +Thiarsahydroxy-SG-ArsC SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[As]([O-])(=O)SC[C@H](N[*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H19AsN4O9S2 -2 Marvin 26.1 7 2026-09-18 +Thiazoles SMILE c1cscn1 C3H3NS 0 Marvin 26.1 7 2026-09-18 +Thiazoles InChI InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H C3H3NS 0 Marvin 26.1 7 2026-09-18 +Thiazoles InChIKey FZWLAAWBMGSTSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Thiazoline-siderophores SMILE [*]C1=[NH+]CCS1 C3H5NS 1 Marvin 26.1 7 2026-09-18 +Thio-Ethers SMILE [*]S[*] S 0 Marvin 26.1 7 2026-09-18 +Thiocarboxyadenylated-ThiS-Proteins SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thiocarboxylated-CysO SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thiocarboxylated-MPT-synthases SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thiocarboxylated-Sulfur-Carriers-Gly-Gly SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thiocarboxylated-TtuB SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thiocarboxylated-URM1 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 +Thioesterase-Domain SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Thioglucosides SMILE OC[C@H]1OC(S[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O5S 0 Marvin 26.1 7 2026-09-18 +Thiols SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 +Thiopurine-Methylethers SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-18 +Thiopurine-Methylethers InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-18 +Thiopurine-Methylethers InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Thiopurines SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-18 +Thiopurines InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-18 +Thiopurines InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Threo-GGE SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 +Threo-GGE InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 +Threo-GGE InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Threonyl-DhbF SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 +Threonyl-PmsG SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 +Thyroglobulin-3-5-diiodotyrosines SMILE Oc1c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc1I C9H8I2NO2 1 Marvin 26.1 7 2026-09-18 +Thyroglobulin-3-iodotyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1I C9H9INO2 1 Marvin 26.1 7 2026-09-18 +Thyroglobulin-L-thyroxines SMILE Oc1c(I)cc(Oc2c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc2I)cc1I C15H10I4NO3 1 Marvin 26.1 7 2026-09-18 +Thyroglobulin-L-tyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 +Thyroglobulin-aminoacrylates SMILE [*]NC(=C)C([*])=O C3H3NO 0 Marvin 26.1 7 2026-09-18 +Thyroglobulin-triiodothyronines SMILE Oc1ccc(Oc2c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc2I)cc1I C15H11I3NO3 1 Marvin 26.1 7 2026-09-18 +Timolol SMILE CC(C)(C)[NH2+]CC(O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +Timolol InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 +Timolol InChIKey BLJRIMJGRPQVNF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +Tocopherols SMILE CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c([*])c(O)c([*])c([*])c2O1 C26H41O2 0 Marvin 26.1 7 2026-09-18 +Tocotrienols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c([*])c(O)c([*])c([*])c2O1 C26H35O2 0 Marvin 26.1 7 2026-09-18 +TpI-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +TpII-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Trans-23-Dehydroacyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-23-dihydro-3-hydroxyanthranilate SMILE [NH3+]C1C(O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 +Trans-23-dihydro-3-hydroxyanthranilate InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11) C7H9NO3 0 Marvin 26.1 7 2026-09-18 +Trans-23-dihydro-3-hydroxyanthranilate InChIKey XBTXTLKLSHACSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Trans-3-cis-11-vacceoyl-ACPs SMILE CCCCCC\C=C/CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-3-cis-5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-3-cis-7-myristoleoyl-ACPs SMILE CCCCCC\C=C/CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-3-enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Trans-D2-cis-D7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-D2-decenoyl-ACPs SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-D2-decenoyl-TYPE-I-FAS-ACPs SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-D2-hexacos-2-enoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-D2-hexacos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-D3-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-D3-cis-D9-hexadecenoyl-ACPs SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Trans-Delta2-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-Delta2-meromycolyl-ACP-24-to-45 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCCC[*] C38H69N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-Delta2-meromycolyl-ACP-46-and-up SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C60H113N3O9PS 0 Marvin 26.1 7 2026-09-18 +Trans-Shisool SMILE CC(=C)C1CCC(CO)CC1 C10H18O 0 Marvin 26.1 7 2026-09-18 +Trans-Shisool InChI InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 C10H18O 0 Marvin 26.1 7 2026-09-18 +Trans-Shisool InChIKey GMYHXOPIKMGWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Trehalose-P-synthase-S-methyl-L-cysteine SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 +Trehalose-phosphate-synthase-L-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Tri-methylated-mycocerosyl-MAS SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H67N3O9PS 0 Marvin 26.1 7 2026-09-18 +Triacylglycerides SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +Triacylglycerols SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 +Tricothecenes SMILE CC1=C[C@H]2O[C@@H]3[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C2(C[*])C([*])C1[*] C15H17O2 0 Marvin 26.1 7 2026-09-18 +Trihydroxy-3-Oxononanoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O13PS 0 Marvin 26.1 7 2026-09-18 +Trimethylated-Arsenoribosides SMILE C[As+](C)(C)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C8H17AsO4 1 Marvin 26.1 7 2026-09-18 +Trimethylated-Mycocerosic-Acids SMILE C[C@H](CCCCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C([O-])=O C24H46O2 -1 Marvin 26.1 7 2026-09-18 +Tripeptidyl-Peptidase-I-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C8H10N4O5 1 Marvin 26.1 7 2026-09-18 +Tripeptidyl-Peptidase-II-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C8H10N4O5 1 Marvin 26.1 7 2026-09-18 +Trp-Tryptophanyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 C25H37N5O9PS 1 Marvin 26.1 7 2026-09-18 +Truncated-Limit-Dextrins SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O[*])O[C@@H]%10CO)O[C@@H]9CO[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C72H120O61 0 Marvin 26.1 7 2026-09-18 +Trypsin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 +TtuB-Sulfur-carrier-proteins SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +TtuD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +TtuD-S-sulfanyl-L-cysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 +Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 +Tubulin-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9 -2 Marvin 26.1 7 2026-09-18 +Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 +Tubulin-g-glutamyl-Glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 +Tubulin-n-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)O[*] C20H25N4O12 -2 Marvin 26.1 7 2026-09-18 +Tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 +TusA-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +TusA-L-cysteine-S-thiosulfonates SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4S3 0 Marvin 26.1 7 2026-09-18 +TusA-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +TusD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +TusD-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +TusE-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +TusE-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 +Type-1-A-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C28H47N2O20 0 Marvin 26.1 7 2026-09-18 +Type-1-B-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO20 0 Marvin 26.1 7 2026-09-18 +Type-1-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +Type-2-A-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C28H47N2O20 0 Marvin 26.1 7 2026-09-18 +Type-2-B-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO20 0 Marvin 26.1 7 2026-09-18 +Type-2-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +Type-3-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +Type-4-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 +Type-5-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 +Type-6-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 +Type-ALeb-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H57N2O24 0 Marvin 26.1 7 2026-09-18 +Type-BLeb-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO24 0 Marvin 26.1 7 2026-09-18 +Type-I-Cytochromes-c3-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +Type-I-Cytochromes-c3-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +Type-I-LTA SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C37H62N2O36P3 -2 Marvin 26.1 7 2026-09-18 +Type-IV-LTA SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO[C@@H]1O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]2O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H]([NH3+])[C@@H](C)O[C@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@@H](O)[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)O[C@@H](OC[C@H](OC(=O)[C@@H](C)[NH3+])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]5O[C@@H](O[C@H]6[C@@H]([NH3+])[C@@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]7O)[C@@H]6NC(C)=O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4NC(C)=O)O[C@@H]3COP([O-])(=O)OCC[N+](C)(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O C123H223N16O84P6 2 Marvin 26.1 7 2026-09-18 +Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 +Tyr-Tyrosyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 +Tyrosinated-Tubulins SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10 -2 Marvin 26.1 7 2026-09-18 +Tyrosinated-alpha-tubulins SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10 -2 Marvin 26.1 7 2026-09-18 +Tyrosyl-PCP1-AprJ SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 +U6-snRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +UBIQUINOL-30 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C39H60O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINOL-30 InChI InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H60O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINOL-30 InChIKey DYOSCPIQEYRQEO-LPHQIWJTSA-N Marvin 26.1 7 2026-09-18 +UBIQUINONE-10 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C59H90O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-10 InChI InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H90O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-10 InChIKey ACTIUHUUMQJHFO-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 +UBIQUINONE-2 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O C19H26O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-2 InChI InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ C19H26O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-2 InChIKey SQQWBSBBCSFQGC-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 +UBIQUINONE-6 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C39H58O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-6 InChI InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H58O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-6 InChIKey GXNFPEOUKFOTKY-LPHQIWJTSA-N Marvin 26.1 7 2026-09-18 +UBIQUINONE-8 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-8 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-8 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-18 +UBIQUINONE-9 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C54H82O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-9 InChI InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H82O4 0 Marvin 26.1 7 2026-09-18 +UBIQUINONE-9 InChIKey UUGXJSBPSRROMU-WJNLUYJISA-N Marvin 26.1 7 2026-09-18 +UBIQUITIN-CALMODULIN SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2 2 Marvin 26.1 7 2026-09-18 +UCL-Omega-Hydroxy-Fatty-Acids SMILE O[*]CCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C27H53O3 -1 Marvin 26.1 7 2026-09-18 +UDP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +UDP InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 +UDP InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 +UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16+/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 +UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL InChIKey FUUMLYWEEZBCQR-ZNSWQWQUSA-K Marvin 26.1 7 2026-09-18 +UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 +UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU InChIKey XBILTLYIKDPORV-UZBREDNWSA-J Marvin 26.1 7 2026-09-18 +UDP-2N-3R-hydroxyacyl-3O-3R-hydroxyacyl-GlcN SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C23H33N3O20P2 -2 Marvin 26.1 7 2026-09-18 +UDP-3R-hydroxyacyl-GlcN SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)C[*] C19H29N3O18P2 -1 Marvin 26.1 7 2026-09-18 +UDP-3R-hydroxyacyl-GlcNAc SMILE CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)C[*] C21H30N3O19P2 -2 Marvin 26.1 7 2026-09-18 +UDP-4-AMINO-4-DEOXY-L-ARABINOSE SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 +UDP-4-AMINO-4-DEOXY-L-ARABINOSE InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 +UDP-4-AMINO-4-DEOXY-L-ARABINOSE InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-18 +UDP-4R-amino-sugars SMILE [NH3+][C@H]1C([*])O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C([*])C1[*] C14H19N3O13P2 -1 Marvin 26.1 7 2026-09-18 +UDP-4S-amino-sugars SMILE [NH3+][C@@H]1C([*])O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C([*])C1[*] C14H19N3O13P2 -1 Marvin 26.1 7 2026-09-18 +UDP-AA-GLUTAMATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +UDP-AA-GLUTAMATE InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 +UDP-AA-GLUTAMATE InChIKey OJZCATPXPWFLHF-HPUCEMLMSA-F Marvin 26.1 7 2026-09-18 +UDP-AAGM-DIAMINOHEPTANEDIOATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 +UDP-AAGM-DIAMINOHEPTANEDIOATE InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 +UDP-AAGM-DIAMINOHEPTANEDIOATE InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-18 +UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 +UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-18 +UDP-ACETYL-ETCETERA-BISSULFATE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H21N3O23P2S2 -6 Marvin 26.1 7 2026-09-18 +UDP-ACETYL-ETCETERA-BISSULFATE InChI InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-6/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1 C17H21N3O23P2S2 -6 Marvin 26.1 7 2026-09-18 +UDP-ACETYL-ETCETERA-BISSULFATE InChIKey LPADIYKTUSHKJJ-RXKPRGQLSA-H Marvin 26.1 7 2026-09-18 +UDP-APIOSE SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-APIOSE InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-APIOSE InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-18 +UDP-D-GALACTO-14-FURANOSE SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +UDP-D-GALACTO-14-FURANOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +UDP-D-GALACTO-14-FURANOSE InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-18 +UDP-D-GALACTOSAMINE SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +UDP-D-GALACTOSAMINE InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +UDP-D-GALACTOSAMINE InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-18 +UDP-D-GALACTURONATE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +UDP-D-GALACTURONATE InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +UDP-D-GALACTURONATE InChIKey HDYANYHVCAPMJV-GXNRKQDOSA-J Marvin 26.1 7 2026-09-18 +UDP-D-GLUCOSAMINE SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +UDP-D-GLUCOSAMINE InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 +UDP-D-GLUCOSAMINE InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-18 +UDP-D-XYLOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-D-XYLOSE InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-D-XYLOSE InChIKey DQQDLYVHOTZLOR-OCIMBMBZSA-K Marvin 26.1 7 2026-09-18 +UDP-D-XYLULOSE SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-D-XYLULOSE InChI InChI=1S/C14H22N2O16P2/c17-3-6(18)10(21)7(19)4-29-33(25,26)32-34(27,28)30-5-8-11(22)12(23)13(31-8)16-2-1-9(20)15-14(16)24/h1-2,7-8,10-13,17,19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,15,20,24)/p-3/t7-,8+,10-,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-D-XYLULOSE InChIKey ALSUIPRIPTVBJJ-HSVAUYOBSA-K Marvin 26.1 7 2026-09-18 +UDP-GALACTOSE SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +UDP-GALACTOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +UDP-GALACTOSE InChIKey HSCJRCZFDFQWRP-LNYDKVEPSA-K Marvin 26.1 7 2026-09-18 +UDP-GLUCOSE SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +UDP-GLUCOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 +UDP-GLUCOSE InChIKey HSCJRCZFDFQWRP-RDKQLNKOSA-K Marvin 26.1 7 2026-09-18 +UDP-GLUCURONATE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +UDP-GLUCURONATE InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 +UDP-GLUCURONATE InChIKey HDYANYHVCAPMJV-LXQIFKJMSA-J Marvin 26.1 7 2026-09-18 +UDP-L-ARA4-FORMYL-N SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 +UDP-L-ARA4-FORMYL-N InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 +UDP-L-ARA4-FORMYL-N InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-18 +UDP-L-ARABINOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-ARABINOSE InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-ARABINOSE InChIKey DQQDLYVHOTZLOR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-18 +UDP-L-RHAMNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-RHAMNOSE InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-RHAMNOSE InChIKey DRDCJEIZVLVWNC-SLBWPEPYSA-K Marvin 26.1 7 2026-09-18 +UDP-L-arabinofuranose SMILE OC[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-arabinofuranose InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-arabinofuranose InChIKey QGNZSCRNMXQWNR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-18 +UDP-L-arabinopyranose SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-arabinopyranose InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 +UDP-L-arabinopyranose InChIKey DQQDLYVHOTZLOR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-18 +UDP-MANNAC SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +UDP-MANNAC InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +UDP-MANNAC InChIKey LFTYTUAZOPRMMI-ZYQOOJPVSA-J Marvin 26.1 7 2026-09-18 +UDP-MANNACA SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +UDP-MANNACA InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +UDP-MANNACA InChIKey DZOGQXKQLXAPND-XHUKORKBSA-I Marvin 26.1 7 2026-09-18 +UDP-MURNAC-TETRAPEPTIDE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 +UDP-MURNAC-TETRAPEPTIDE InChI InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-10/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 +UDP-MURNAC-TETRAPEPTIDE InChIKey GTTWNLXGSDZECO-HOZNVNQUSA-D Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-2-AMINO-D-GLUCURONATE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-2-AMINO-D-GLUCURONATE InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-2-AMINO-D-GLUCURONATE InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE InChI InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-5/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1 C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE InChIKey ITVFJXYJMFKBES-RXKPRGQLSA-I Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-D-GLUCOSAMINE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-D-GLUCOSAMINE InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-D-GLUCOSAMINE InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-GALACTOSAMINE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-GALACTOSAMINE InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYL-GALACTOSAMINE InChIKey LFTYTUAZOPRMMI-LDDHHVEYSA-J Marvin 26.1 7 2026-09-18 +UDP-N-ACETYLMURAMATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYLMURAMATE InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYLMURAMATE InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-18 +UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL InChI InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-11/t17-,18+,19-,20+,21+,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 +UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL InChIKey BJRIMGIVIIHCDH-LSTIIZKUSA-C Marvin 26.1 7 2026-09-18 +UDP-N-acetylmuramoyl-Tripeptide SMILE C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])[*])C([O-])=O)C([O-])=O C34H51N7O24P2 -3 Marvin 26.1 7 2026-09-18 +UDP-NAC-MANNOS SMILE CC([O-])=N[C@@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +UDP-NAC-MANNOS InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 +UDP-NAC-MANNOS InChIKey DZOGQXKQLXAPND-WVDWHLDBSA-I Marvin 26.1 7 2026-09-18 +UDP-NAcMur-Peptides SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H61N9O26P2 -3 Marvin 26.1 7 2026-09-18 +UDP-NAcMur-Tetrapeptides SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N8O25P2 -3 Marvin 26.1 7 2026-09-18 +UDP-OHMYR-ACETYLGLUCOSAMINE SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 +UDP-OHMYR-ACETYLGLUCOSAMINE InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 +UDP-OHMYR-ACETYLGLUCOSAMINE InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-18 +UDP-OHMYR-GLUCOSAMINE SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 +UDP-OHMYR-GLUCOSAMINE InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 +UDP-OHMYR-GLUCOSAMINE InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-18 +UDP-SULFOQUINOVOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 +UDP-SULFOQUINOVOSE InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 +UDP-SULFOQUINOVOSE InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-18 +UDP-hex4-ulose SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1OC([*])C(=O)C([*])C1[*])N1C=CC(=O)NC1=O C14H15N2O14P2 -2 Marvin 26.1 7 2026-09-18 +UDP-sugar SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H11N2O12P2 -2 Marvin 26.1 7 2026-09-18 +ULC-Cermaides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[*] C30H59NO3 0 Marvin 26.1 7 2026-09-18 +UMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +UMP InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 +UMP InChIKey DJJCXFVJDGTHFX-XVFCMESISA-K Marvin 26.1 7 2026-09-18 +UNDECAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +UNDECAPRENYL-DIPHOSPHATE InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 +UNDECAPRENYL-DIPHOSPHATE InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-18 +UNDECAPRENYL-P SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 +UNDECAPRENYL-P InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-18 +UNDECAPRENYL-P InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-18 +URACIL SMILE Oc1ccnc(O)n1 C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +URACIL InChI InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C4H4N2O2 0 Marvin 26.1 7 2026-09-18 +URACIL InChIKey ISAKRJDGNUQOIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +URATE SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +URATE InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 +URATE InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +URATE-3-RIBONUCLEOSIDE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1c2[nH]c([O-])nc2C([O-])=NC1=O C10H10N4O7 -2 Marvin 26.1 7 2026-09-18 +URATE-3-RIBONUCLEOSIDE InChI InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/p-2/t2-,4-,5-,8-/m1/s1 C10H10N4O7 -2 Marvin 26.1 7 2026-09-18 +URATE-3-RIBONUCLEOSIDE InChIKey MFGPUMDDJCTHOI-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 +UREA SMILE NC([O-])=[NH2+] CH4N2O 0 Marvin 26.1 7 2026-09-18 +UREA InChI InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) CH4N2O 0 Marvin 26.1 7 2026-09-18 +UREA InChIKey XSQUKJJJFZCRTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +URETHAN SMILE CCOC([O-])=N C3H6NO2 -1 Marvin 26.1 7 2026-09-18 +URETHAN InChI InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/p-1 C3H6NO2 -1 Marvin 26.1 7 2026-09-18 +URETHAN InChIKey JOYRKODLDBILNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +URIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +URIDINE InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 +URIDINE InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 +URM1 SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 +UROCANATE SMILE [O-]C(=O)\C=C\c1cnc[nH]1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +UROCANATE InChI InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 +UROCANATE InChIKey LOIYMIARKYCTBW-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 +UROCORTISOL SMILE CC12CC(O)C3C(CCC4CC(O)CCC34C)C1CCC2(O)C(=O)CO C21H34O5 0 Marvin 26.1 7 2026-09-18 +UROCORTISOL InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3 C21H34O5 0 Marvin 26.1 7 2026-09-18 +UROCORTISOL InChIKey AODPIQQILQLWGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +UROCORTISONE SMILE CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2(O)C(=O)CO C21H32O5 0 Marvin 26.1 7 2026-09-18 +UROCORTISONE InChI InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3 C21H32O5 0 Marvin 26.1 7 2026-09-18 +UROCORTISONE InChIKey SYGWGHVTLUBCEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +UROPORPHYRINOGEN-III SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +UROPORPHYRINOGEN-III InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 +UROPORPHYRINOGEN-III InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 +UROPORPHYRIN_I SMILE [O-]C(=O)CCC1=C(CC([O-])=O)C2=N\C\1=C/C1=N\C(=C/C3=N\C(=C/C4=N\C(=C\2)\C(CCC([O-])=O)=C4CC([O-])=O)\C(CCC([O-])=O)=C3CC([O-])=O)\C(CCC([O-])=O)=C1CC([O-])=O C40H28N4O16 -8 Marvin 26.1 7 2026-09-18 +UROPORPHYRIN_I InChI InChI=1S/C40H36N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H28N4O16 -8 Marvin 26.1 7 2026-09-18 +UROPORPHYRIN_I InChIKey ZRUDAKXKJCGVKT-JRHDEHKPSA-F Marvin 26.1 7 2026-09-18 +UROPORPHYRIN_III SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +UROPORPHYRIN_III InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 +UROPORPHYRIN_III InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-18 +UTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-18 +UTP InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-18 +UTP InChIKey PGAVKCOVUIYSFO-XVFCMESISA-I Marvin 26.1 7 2026-09-18 +Ubiquinols SMILE COc1c(O)c(C)c(C\C=C(/C)C[*])c(O)c1OC C14H19O4 0 Marvin 26.1 7 2026-09-18 +Ubiquinones SMILE COC1=C(OC)C(=O)C(C\C=C(/C)C[*])=C(C)C1=O C14H17O4 0 Marvin 26.1 7 2026-09-18 +Ubiquitin-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 +Ubiquitin-C-Terminal-Glycine-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C12H17N6O8P 1 Marvin 26.1 7 2026-09-18 +Ubiquitin-activating-protein-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Ubiquitin-carrier-protein-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 +Ultra-Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +Ultra-Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C41H77N3O9PS 0 Marvin 26.1 7 2026-09-18 +Ultra-Long-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C48H84N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Ultra-Long-Chain-Alcohols SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C27H55O 0 Marvin 26.1 7 2026-09-18 +Ultra-Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCCCCC=O C27H53O 0 Marvin 26.1 7 2026-09-18 +Ultra-long-chain-fatty-acids SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C27H52O2 -1 Marvin 26.1 7 2026-09-18 +Ulvan SMILE C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[*])[C@H](O)[*]3OS([O-])(=O)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)C([O-])=O C34H48O38S3 -5 Marvin 26.1 7 2026-09-18 +Unbranched-1-6-Mannan SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 +Undecaketide-Chaxamycin-PKS SMILE C[C@@H](\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C48H71N4O18PS 0 Marvin 26.1 7 2026-09-18 +Unfolded-Proteins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 +Unsaturated-Pyranuronate SMILE OC1OC(=CC(O)C1O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 +Unsaturated-Pyranuronate InChI InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 +Unsaturated-Pyranuronate InChIKey IAKKJSVSFCTLRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Unsaturated-aldehydes SMILE [*]\C=C\C=O C3H3O 0 Marvin 26.1 7 2026-09-18 +Unsaturated-carbonyl-compounds SMILE [*]\C=C\C([*])=O C3H2O 0 Marvin 26.1 7 2026-09-18 +Unsulfurated-Sulfur-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 +Upper-case-I-antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C42H70N3O31 0 Marvin 26.1 7 2026-09-18 +Uracil-54-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil-6666-apolipoprotein-B-mRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil-8-In-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil-In-Single-Stranded-DNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil16-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil17-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil20-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil20a-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil20b-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uracil47-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uridine2479-in-23S-rRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uridine31-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uridine32-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uridine44-in-tRNA-Ser SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Uridine47-in-tRNAPhe SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +Urolithins SMILE [*]c1ccc-2c(OC(=O)c3cc([*])c([*])c([*])c-23)c1[*] C13H3O2 0 Marvin 26.1 7 2026-09-18 +Urushiol SMILE Oc1cccc([*])c1O C6H5O2 0 Marvin 26.1 7 2026-09-18 +V+5 SMILE [V+5] V 5 Marvin 26.1 7 2026-09-18 +V+5 InChI InChI=1S/V/q+5 V 5 Marvin 26.1 7 2026-09-18 +V+5 InChIKey DIMMBYOINZRKMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +VAL SMILE CC(C)[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 +VAL InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 +VAL InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 +VAL-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +VALERATE SMILE CCCCC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 +VALERATE InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 +VALERATE InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +VALIDAMYCIN-A SMILE OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C20H36NO13 1 Marvin 26.1 7 2026-09-18 +VALIDAMYCIN-A InChI InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 C20H36NO13 1 Marvin 26.1 7 2026-09-18 +VALIDAMYCIN-A InChIKey JARYYMUOCXVXNK-CSLFJTBJSA-O Marvin 26.1 7 2026-09-18 +VANILLATE SMILE COc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 +VANILLATE InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 +VANILLATE InChIKey WKOLLVMJNQIZCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +VANILLIN SMILE COc1cc(C=O)ccc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 +VANILLIN InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 +VANILLIN InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +VANILLYL-ALCOHOL SMILE COc1cc(CO)ccc1O C8H10O3 0 Marvin 26.1 7 2026-09-18 +VANILLYL-ALCOHOL InChI InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 C8H10O3 0 Marvin 26.1 7 2026-09-18 +VANILLYL-ALCOHOL InChIKey ZENOXNGFMSCLLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +VANILLYL_MANDELATE SMILE COc1cc(ccc1O)[C@@H](O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 +VANILLYL_MANDELATE InChI InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/t8-/m1/s1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 +VANILLYL_MANDELATE InChIKey CGQCWMIAEPEHNQ-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 +VELLOSIMINE SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3C=O C19H20N2O 0 Marvin 26.1 7 2026-09-18 +VELLOSIMINE InChI InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 +VELLOSIMINE InChIKey MHASSCPGKAMILD-PQKPIAESSA-N Marvin 26.1 7 2026-09-18 +VERATRALDEHYDE SMILE COc1ccc(C=O)cc1OC C9H10O3 0 Marvin 26.1 7 2026-09-18 +VERATRALDEHYDE InChI InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 +VERATRALDEHYDE InChIKey WJUFSDZVCOTFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +VERY-LONG-CHAIN-FATTY-ACYL-AMPs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@@H](O)[C@H]1O C33H57N5O8P 0 Marvin 26.1 7 2026-09-18 +VERY-LONG-CHAIN-FATTY-ACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C44H76N7O17P3S -3 Marvin 26.1 7 2026-09-18 +VESTITONE SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +VESTITONE InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 +VESTITONE InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 +VICIANOSE SMILE O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 +VICIANOSE InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 +VICIANOSE InChIKey QYNRIDLOTGRNML-ULAALWPKSA-N Marvin 26.1 7 2026-09-18 +VIGABATRIN SMILE [NH3+]C(CCC([O-])=O)C=C C6H11NO2 0 Marvin 26.1 7 2026-09-18 +VIGABATRIN InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +VIGABATRIN InChIKey PJDFLNIOAUIZSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +VIM-2 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C45H73N3O33 -1 Marvin 26.1 7 2026-09-18 +VINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 +VINDOLINE InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 +VINDOLINE InChIKey CXBGOBGJHGGWIE-ACSXSLCXSA-O Marvin 26.1 7 2026-09-18 +VINORINE SMILE C\C=C1\CN2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 +VINORINE InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16+,17+,18?,20-,21?/m1/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 +VINORINE InChIKey CLDVMRAEPFQOSD-UCYWFFFRSA-N Marvin 26.1 7 2026-09-18 +VINYL-ACETATE SMILE [O-]C(=O)CC=C C4H5O2 -1 Marvin 26.1 7 2026-09-18 +VINYL-ACETATE InChI InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1 C4H5O2 -1 Marvin 26.1 7 2026-09-18 +VINYL-ACETATE InChIKey PVEOYINWKBTPIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +VINYL-CHLORIDE SMILE ClC=C C2H3Cl 0 Marvin 26.1 7 2026-09-18 +VINYL-CHLORIDE InChI InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C2H3Cl 0 Marvin 26.1 7 2026-09-18 +VINYL-CHLORIDE InChIKey BZHJMEDXRYGGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +VIOLACEIN SMILE Oc1ccc2[nH]cc(C3=C\C(C([O-])=N3)=C3/C([O-])=[NH+]c4ccccc34)c2c1 C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 +VIOLACEIN InChI InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/p-1/b18-13+ C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 +VIOLACEIN InChIKey XAPNKXIRQFHCHN-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 +VIOMYCIN SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])C1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 +VIOMYCIN InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11?,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 +VIOMYCIN InChIKey GXFAIFRPOKBQRV-IKZNKTFNSA-M Marvin 26.1 7 2026-09-18 +VIOMYCIN-P SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])C1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 +VIOMYCIN-P InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11?,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 +VIOMYCIN-P InChIKey KFNFRHMHJQINPB-IKZNKTFNSA-K Marvin 26.1 7 2026-09-18 +VITAMIN_D2 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C28H44O 0 Marvin 26.1 7 2026-09-18 +VITAMIN_D2 InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 +VITAMIN_D2 InChIKey MECHNRXZTMCUDQ-DAZNFBTHSA-N Marvin 26.1 7 2026-09-18 +VITAMIN_D3 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O 0 Marvin 26.1 7 2026-09-18 +VITAMIN_D3 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 +VITAMIN_D3 InChIKey QYSXJUFSXHHAJI-FVUVGDFOSA-N Marvin 26.1 7 2026-09-18 +VITEXIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +VITEXIN InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-2/t14-,17-,18+,19-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 +VITEXIN InChIKey SGEWCQFRYRRZDC-VPRICQMDSA-L Marvin 26.1 7 2026-09-18 +VITEXIN-2-O-B-L-RHAMNOSIDE SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-18 +VITEXIN-2-O-B-L-RHAMNOSIDE InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-2/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-18 +VITEXIN-2-O-B-L-RHAMNOSIDE InChIKey LYGPBZVKGHHTIE-JZUNINQASA-L Marvin 26.1 7 2026-09-18 +VITEXIN-2-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 +VITEXIN-2-O-BETA-D-GLUCOSIDE InChI InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 +VITEXIN-2-O-BETA-D-GLUCOSIDE InChIKey FYTOTHFWELWOCG-OAFKVUNRSA-L Marvin 26.1 7 2026-09-18 +VL-Diunsaturated-3-Hydroxy-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +VL-Diunsaturated-3-Oxo-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 +VL-Monounsaturated-3-Oxo-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +VL-Monounsaturated-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[*] C16H27N3O9PS 0 Marvin 26.1 7 2026-09-18 +VL-diunsaturated-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 +VLC-2R-Hydroxy-Fatty-Acids SMILE O[C@H](CCCCCCCCCCCCCCCCCCCCC[*])C([O-])=O C23H44O3 -1 Marvin 26.1 7 2026-09-18 +VLC-Alpha-hydroxyphytoceramides SMILE OC[C@H](NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C41H81NO5 0 Marvin 26.1 7 2026-09-18 +VLC-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[*] C26H51NO3 0 Marvin 26.1 7 2026-09-18 +VLC-MIP2C SMILE O[C@H](CCCCCCCCCCCCCC[*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*] C59H111NO26P2 -2 Marvin 26.1 7 2026-09-18 +VLC-MIPC SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*])[C@@H](O)[C@@H](O)[C@@H]1O C53H101NO18P -1 Marvin 26.1 7 2026-09-18 +VLC-alcohol-LC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[*] C36H70O2 0 Marvin 26.1 7 2026-09-18 +VLC-alcohol-VLC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC[*] C47H92O2 0 Marvin 26.1 7 2026-09-18 +VOMILENINE SMILE C\C=C1\[C@@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +VOMILENINE InChI InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,19-,20-,21?/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 +VOMILENINE InChIKey BERYBAUEDCRDKM-XLOJXEPKSA-N Marvin 26.1 7 2026-09-18 +Vaccenate SMILE CCCCCCC=CCCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 +Vaccenate InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1 C18H33O2 -1 Marvin 26.1 7 2026-09-18 +Vaccenate InChIKey UWHZIFQPPBDJPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +Vaccenoyl-Lipid SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 +Val-tRNA1-Adenine37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +Val-tRNA1-N6-MeAdenine37 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +Valinomycin-Dodecadepsipeptide-TE-Domain SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)OC[C@H]([NH2+][*])C([*])=O C57H96N7O20 1 Marvin 26.1 7 2026-09-18 +Valinomycin-Tetradepsipeptide-TE-Domain SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O8 1 Marvin 26.1 7 2026-09-18 +Vernolates SMILE CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 +Vernolates InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C18H31O3 -1 Marvin 26.1 7 2026-09-18 +Vernolates InChIKey CCPPLLJZDQAOHD-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 +Very-Long-Chain-234-Saturated-FAs SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C23H44O2 -1 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-3-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCC[*] C44H76N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-3-Oxo-fatty-Acids SMILE [O-]C(=O)CC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C25H46O3 -1 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C37H69N3O9PS 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Alcohols SMILE OCCCCCCCCCCCCCCCCCCCCCCC[*] C23H47O 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCCCCCCCCCCCC=O C23H45O 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Alkanes SMILE CCCCCCCCCCCCCCCCCCCCCCC[*] C23H47 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Phytoceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C41H81NO4 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCC[*] C44H74N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Very-Long-Chain-oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCCC[*] C44H74N7O18P3S -3 Marvin 26.1 7 2026-09-18 +Very-long-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C44H76N7O17P3S -3 Marvin 26.1 7 2026-09-18 +Very-long-chain-fatty-acids SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C23H44O2 -1 Marvin 26.1 7 2026-09-18 +VibB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +VibF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +Virginiae-butanolides SMILE OC[C@@H]1COC(=O)[C@H]1[C@@H](O)C[*] C7H11O4 0 Marvin 26.1 7 2026-09-18 +Vitamin-E SMILE C[C@@]1(C[*])CCc2c([*])c(O)c([*])c([*])c2O1 C11H10O2 0 Marvin 26.1 7 2026-09-18 +W+6 SMILE [W+6] W 6 Marvin 26.1 7 2026-09-18 +W+6 InChI InChI=1S/W/q+6 W 6 Marvin 26.1 7 2026-09-18 +W+6 InChIKey FZFRVZDLZISPFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +WATER SMILE O H2O 0 Marvin 26.1 7 2026-09-18 +WATER InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 +WATER InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +Wax-Esters SMILE [*]CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[*] C26H50O2 0 Marvin 26.1 7 2026-09-18 +Wnt-Protein-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +Wnt-Protein-O-9Z-hexadecenoyl-L-serine SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H34NO3 1 Marvin 26.1 7 2026-09-18 +XANTHATE SMILE CCOC([S-])=S C3H5OS2 -1 Marvin 26.1 7 2026-09-18 +XANTHATE InChI InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)/p-1 C3H5OS2 -1 Marvin 26.1 7 2026-09-18 +XANTHATE InChIKey ZOOODBUHSVUZEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +XANTHINE SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +XANTHINE InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 +XANTHINE InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +XANTHINE-8-CARBOXYLATE SMILE Oc1nc(O)c2nc([nH]c2n1)C([O-])=O C6H3N4O4 -1 Marvin 26.1 7 2026-09-18 +XANTHINE-8-CARBOXYLATE InChI InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 C6H3N4O4 -1 Marvin 26.1 7 2026-09-18 +XANTHINE-8-CARBOXYLATE InChIKey VRZJGNXBSRQZGM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +XANTHOAPHIN SMILE C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c(O)c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31 C30H26O10 0 Marvin 26.1 7 2026-09-18 +XANTHOAPHIN InChI InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1 C30H26O10 0 Marvin 26.1 7 2026-09-18 +XANTHOAPHIN InChIKey HNUPXDLGAHSVEQ-YSPTYUJLSA-N Marvin 26.1 7 2026-09-18 +XANTHOMMATIN SMILE [NH3+][C@@H](CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 +XANTHOMMATIN InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-/m0/s1 C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 +XANTHOMMATIN InChIKey QLAHWTNCEYYDRR-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 +XANTHOSINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H12N4O6 0 Marvin 26.1 7 2026-09-18 +XANTHOSINE InChI InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 C10H12N4O6 0 Marvin 26.1 7 2026-09-18 +XANTHOSINE InChIKey UBORTCNDUKBEOP-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 +XANTHOSINE-5-PHOSPHATE SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O9P -2 Marvin 26.1 7 2026-09-18 +XANTHOSINE-5-PHOSPHATE InChI 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CCC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +a-5-alpha-deoxyadenosine-5-phosphate-DNA SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1 C15H19N5O14P3 -3 Marvin 26.1 7 2026-09-18 +a-5-deoxyribose-5-phosphate-DNA SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1 C10H15O15P3 -4 Marvin 26.1 7 2026-09-18 +a-Cgs-linked-beta-12-glucan SMILE OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[*])[C@@H](O)[C@@H]1O C42H71O36 0 Marvin 26.1 7 2026-09-18 +a-DNA-3-alpha-beta-unsaturated-aldehyde SMILE O[C@@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])\C=C\C=O C10H14O11P2 -2 Marvin 26.1 7 2026-09-18 +a-DNA-3-deoxyribose-5-phosphate SMILE OC1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C10H16O12P2 -2 Marvin 26.1 7 2026-09-18 +a-DNA-methyl-phosphotriester SMILE COP(=O)(OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C11H17O14P3 -2 Marvin 26.1 7 2026-09-18 +a-DNA-nucleotide-3-phosphoglycolaldehyde SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OCC=O C7H10O10P2 -2 Marvin 26.1 7 2026-09-18 +a-DNA-nucleotide-3-phosphoglycolate SMILE [O-]C(=O)COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C7H9O11P2 -3 Marvin 26.1 7 2026-09-18 +a-DNA-phosphotriester SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3 -2 Marvin 26.1 7 2026-09-18 +a-YedK-protein-L-cysteine SMILE [NH3+][C@@H](CS)C([*])=O C3H7NOS 1 Marvin 26.1 7 2026-09-18 +a-denuded-peptidoglycan SMILE C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O C38H58N4O25 -2 Marvin 26.1 7 2026-09-18 +a-guanidinohydantoin-lesion-in-DNA SMILE NC(=[NH2+])NC1N([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)NC1=O C19H28N5O21P4 -3 Marvin 26.1 7 2026-09-18 +a-hepta-acylated-core-oligosaccharide-li SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO[C@H]8O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C178H310N2O90P4 -12 Marvin 26.1 7 2026-09-18 +a-hepta-acylated-core-oligosaccharide-li InChI InChI=1S/C178H322N2O90P4/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-122(198)244-103(78-71-64-57-50-39-32-25-18-11-4)85-120(196)179-127-157(253-125(201)84-102(188)77-70-63-56-49-38-31-24-17-10-3)133(207)117(249-166(127)270-274(236,237)238)99-240-165-128(180-121(197)86-104(79-72-65-58-51-40-33-26-19-12-5)245-123(199)81-74-67-60-53-42-35-28-21-14-7)158(254-126(202)87-105(80-73-66-59-52-41-34-27-20-13-6)246-124(200)83-76-69-61-54-47-44-37-30-23-16-9-2)156(267-271(227,228)229)119(252-165)101-243-177(175(223)224)89-113(264-178(176(225)226)88-106(189)129(203)151(265-178)109(192)92-183)155(154(266-177)111(194)94-185)259-172-147(221)160(163(268-272(230,231)232)152(257-172)110(193)93-184)262-173-148(222)161(164(269-273(233,234)235)153(258-173)112(195)97-239-168-143(217)137(211)140(214)149(255-168)107(190)90-181)261-171-146(220)159(134(208)118(251-171)100-241-167-142(216)135(209)130(204)114(95-186)247-167)260-174-162(139(213)131(205)115(96-187)248-174)263-170-145(219)136(210)132(206)116(250-170)98-242-169-144(218)138(212)141(215)150(256-169)108(191)91-182/h102-119,127-174,181-195,203-222H,8-101H2,1-7H3,(H,179,196)(H,180,197)(H,223,224)(H,225,226)(H2,227,228,229)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/p-12/t102-,103-,104-,105-,106-,107+,108+,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-,130+,131-,132-,133-,134-,135+,136+,137+,138+,139+,140+,141+,142-,143+,144+,145-,146-,147+,148+,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160-,161-,162-,163-,164-,165-,166-,167+,168+,169+,170-,171-,172-,173+,174-,177-,178-/m1/s1 C178H310N2O90P4 -12 Marvin 26.1 7 2026-09-18 +a-hepta-acylated-core-oligosaccharide-li InChIKey HBSJMYYJOHZZNK-YCGRLTLFSA-B Marvin 26.1 7 2026-09-18 +a-long-chain-alcohol SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 +a-mature-triacylated-lipoprotein SMILE [*]C(=O)N[C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C9H9NO6S 0 Marvin 26.1 7 2026-09-18 +a-murein-lipoprotein SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N3O3 1 Marvin 26.1 7 2026-09-18 +a-pyruvate-dehydrogenase-E2-protein-Nsup SMILE CCCCCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2 1 Marvin 26.1 7 2026-09-18 +a-radical-of-luteolin-7-iOi-diglucuronid SMILE [O]c1ccc(cc1[O-])C1=CC(=O)c2c([O-])cc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C([O-])=O)cc2O1 C27H21O18 -4 Marvin 26.1 7 2026-09-18 +a-radical-of-luteolin-7-iOi-diglucuronid InChI InChI=1S/C27H25O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-27,29-30,32-36H,(H,37,38)(H,39,40)/p-4/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27?/m0/s1 C27H21O18 -4 Marvin 26.1 7 2026-09-18 +a-radical-of-luteolin-7-iOi-diglucuronid InChIKey GBZWMUPVORAWBY-HBUFFLJYSA-J Marvin 26.1 7 2026-09-18 +a-reduced-DsbA-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +a-reduced-DsbC-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +a-reduced-DsbD-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +a-reduced-DsbG-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 +a-reduced-NrfB-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +a-reduced-TorC-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 +a-single-stranded-DNA-YedK-thiazolidine- SMILE O[C@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])[C@H](CC1NC(CS1)C([*])=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C18H26NO20P4S -4 Marvin 26.1 7 2026-09-18 +a-single-stranded-DNA-with-ring-opened-a SMILE O[C@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])[C@H](CC=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H22O20P4 -4 Marvin 26.1 7 2026-09-18 +a-spiroiminodihydantoin-lesion-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])N1C(=O)NC(=O)C11NC(=N)NC1=O C20H25N5O22P4 -4 Marvin 26.1 7 2026-09-18 +a-succinylated-cyclic-beta-12-glucan SMILE OC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC([O-])=O)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC([O-])=O)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]1O C116H186O96 -2 Marvin 26.1 7 2026-09-18 +a-succinylated-cyclic-beta-12-glucan InChI InChI=1S/C116H188O96/c117-5-23-45(139)63(157)81-99(177-23)195-82-64(158)46(140)24(6-118)178-100(82)197-85-67(161)49(143)27(9-121)181-103(85)201-89-71(165)53(147)31(13-125)185-107(89)205-93-75(169)57(151)35(17-129)189-111(93)209-97-79(173)61(155)39(21-175-43(137)3-1-41(133)134)193-115(97)212-96-78(172)60(154)38(20-132)192-114(96)208-92-74(168)56(150)34(16-128)188-110(92)204-88-70(164)52(146)30(12-124)184-106(88)200-84-66(160)48(142)26(8-120)180-102(84)198-86-68(162)50(144)28(10-122)182-104(86)202-90-72(166)54(148)32(14-126)186-108(90)206-94-76(170)58(152)36(18-130)190-112(94)210-98-80(174)62(156)40(22-176-44(138)4-2-42(135)136)194-116(98)211-95-77(171)59(153)37(19-131)191-113(95)207-91-73(167)55(149)33(15-127)187-109(91)203-87-69(163)51(145)29(11-123)183-105(87)199-83-65(159)47(141)25(7-119)179-101(83)196-81/h23-40,45-132,139-174H,1-22H2,(H,133,134)(H,135,136)/p-2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+/m1/s1 C116H186O96 -2 Marvin 26.1 7 2026-09-18 +a-succinylated-cyclic-beta-12-glucan InChIKey UFDDGLSEXYUXOR-FEDVYDQVSA-L Marvin 26.1 7 2026-09-18 +a-thymine-glycol-in-DNA SMILE CC1(O)C(O)N([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H28N2O23P4 -4 Marvin 26.1 7 2026-09-18 +a-thymine-in-DNA SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C10H12N2O11P2 -2 Marvin 26.1 7 2026-09-18 +a-uracil-in-DNA-I SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C19H24N2O21P4 -4 Marvin 26.1 7 2026-09-18 +a-urea-lesion-in-DNA SMILE NC(=O)N[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C16H24N2O20P4 -4 Marvin 26.1 7 2026-09-18 +aNeuAc-23-bGal-13-bGlcNAC-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 +agmatinylcytidine34-tRNA-Ile2 SMILE NC(=[NH2+])NCCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C14H25N7O10P2 0 Marvin 26.1 7 2026-09-18 +alkenyl-glucosinolate SMILE OC[C@H]1O[C@@H](S\C([*]C=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14NO9S2 -1 Marvin 26.1 7 2026-09-18 +alpha-C-phycoerythrins-PEB-48-59 SMILE CC1SC[C@H](N[*])C(=O)[*][NH2+][C@@H](CSC(C)C2=C(C)[C@@H](CC3=N\C(=C/c4[nH]c(C[C@@H]5NC(=O)C(C)=C15)c(C)c4CCC([O-])=O)C(CCC([O-])=O)=C3C)NC2=O)C([*])=O C39H47N6O8S2 -1 Marvin 26.1 7 2026-09-18 +alpha-C-phycoerythrins-PEB84 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +alpha-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H34O25S2 -2 Marvin 26.1 7 2026-09-18 +alpha-D-Man-13-beta-D-Man-R SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 +alpha-N-Peptidyl-LGlutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 +alpha-Phycoerythrocyanins SMILE CCC1=C(C)C(NC1=O)=CC1=N\C(=C/c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +alpha-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC([*])=O C52H99O 0 Marvin 26.1 7 2026-09-18 +an-HPr-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +an-Nsup1sup-ethyladenine-in-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2 -1 Marvin 26.1 7 2026-09-18 +an-Nsup1sup-methyladenine-in-DNA SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C11H14N5O9P2 -1 Marvin 26.1 7 2026-09-18 +an-Nsup3sup-methylcytosine-in-DNA SMILE C[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C10H14N3O10P2 -1 Marvin 26.1 7 2026-09-18 +an-alpha-deoxyadenosine-in-DNA SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C20H26N5O19P4 -3 Marvin 26.1 7 2026-09-18 +an-iNisup1sup-ethyladenine-in-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2 -1 Marvin 26.1 7 2026-09-18 +an-iNisup1sup-methylguanine-in-DNA SMILE CN1C(N)=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +an-iNisup3sup-ethylcytosine-in-DNA SMILE CC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C11H16N3O10P2 -1 Marvin 26.1 7 2026-09-18 +an-iNisup3sup-methylthymine-in-DNA SMILE CN1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H14N2O11P2 -2 Marvin 26.1 7 2026-09-18 +an-oxanine-in-DNA SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)O1 C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +an-oxidized-DsbA-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +an-oxidized-DsbB-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +an-oxidized-DsbC-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +an-oxidized-DsbD-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +an-oxidized-DsbG-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 +an-oxidized-NrfB-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +an-oxidized-TorC-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +an-oxidized-TorY-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 +anthocyanidin-3-coum-rham-gluc-5-gluc SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 C42H44O21 0 Marvin 26.1 7 2026-09-18 +anthraniloyl-PqsD SMILE Nc1ccccc1C(=O)SC[C@H]([NH2+][*])C([*])=O C10H11N2O2S 1 Marvin 26.1 7 2026-09-18 +apo-ACP SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-ArmB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-Bmp1 SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-Peptidyl-carrier-proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-PigG SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-PigH SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-PltL SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +apo-malonate-decarboxylases SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 +b-D-mannosyl-R SMILE OC[C@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H15NO7 1 Marvin 26.1 7 2026-09-18 +b-Hydroxy-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 +b-Keto-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 +bDGal-14-RGI SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H](C)[C@H](O[*])[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C36H54O30 -2 Marvin 26.1 7 2026-09-18 +bGalNAc-13-bGlucNAc-14-GlcA-Xyl-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])(=O)O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C36H56N3O30P -1 Marvin 26.1 7 2026-09-18 +bGalNAc-13-bGlucNAc-14-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2CO)[C@@H]1NC(C)=O C25H41N3O17 1 Marvin 26.1 7 2026-09-18 +bGalNAc-13-bGlucNAc-14-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)[C@@H]1NC(C)=O C25H40N3O20P -1 Marvin 26.1 7 2026-09-18 +bGalNAc-13-bGlucNAc-14-Xyl-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C30H49N3O24P 0 Marvin 26.1 7 2026-09-18 +bGlucNAc-14-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]1CO C17H28N2O12 1 Marvin 26.1 7 2026-09-18 +beta-1-3-Galactans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 +beta-1-4-Galactan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O[*] C36H60O31 0 Marvin 26.1 7 2026-09-18 +beta-1-6-Galactan SMILE O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO[*])[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C36H60O31 0 Marvin 26.1 7 2026-09-18 +beta-Acetylgalactosaminides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 +beta-C-phycoerythrins-PEB-48-59 SMILE CC1SC[C@H](N[*])C(=O)[*][NH2+][C@@H](CSC(C)C2=C(C)[C@@H](CC3=N\C(=C/c4[nH]c(C[C@@H]5NC(=O)C(C)=C15)c(C)c4CCC([O-])=O)C(CCC([O-])=O)=C3C)NC2=O)C([*])=O C39H47N6O8S2 -1 Marvin 26.1 7 2026-09-18 +beta-C-phycoerythrins-PEB84 SMILE C[C@@H](SC[C@H]([NH2+][*])C([*])=O)C1[C@@H](C)C(=O)N\C1=C/c1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 +beta-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O)[C@@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19 0 Marvin 26.1 7 2026-09-18 +beta-Gal-13-alpha-GalNac-R SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +beta-Gal-13-beta-Gal-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 +beta-Gal-13-beta-GalNac-R SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +beta-Gal-13-beta-GlcNac-R SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 +beta-Gal-14-beta-Glc-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 +biotin-L-lysine-in-BCCP-dimers SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O.[*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C32H54N8O6S2 2 Marvin 26.1 7 2026-09-18 +brassicasteryl-glucosides SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[*] C28H45O 0 Marvin 26.1 7 2026-09-18 +campesteryl-glucosides SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[*] C28H47O 0 Marvin 26.1 7 2026-09-18 +carbo-me-ur-34-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O14P2 -3 Marvin 26.1 7 2026-09-18 +carboxybiotin-L-lysine-in-BCCP-dimers SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O.[O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C33H53N8O8S2 1 Marvin 26.1 7 2026-09-18 +cis-14-isoprene SMILE C\C(C[*])=C\CC\C(C)=C/CC\C(C)=C/C[*] C15H24 0 Marvin 26.1 7 2026-09-18 +cis-19-CP-37-Mex-38-Me-C59-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C73H140N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-21-CP-39-keto-40-Me-C60-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-5-enoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC\C=C/[*] C27H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 +cis-D19-37-MOH-38-Me-C57-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C72H138N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-D19-37-OH-38-Me-C57-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C71H136N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-D21-39-OH-40-Me-C59-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C73H140N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-D21-39-oxo-40-Me-C59-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C73H138N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-19-31-dicyclopropyl-C52-ACPs SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D11-23-3-hydroxyC42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D11-23-3-oxo-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D11-23-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D11-29-3-hydroxyC48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D11-29-3-oxo-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D11-29-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D13-25-3-hydroxyC44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D13-25-3-oxo-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D13-25-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D13-31-3-hydroxyC50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D13-31-3-oxo-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D13-31-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D15-27-3-hydroxyC46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D15-27-3-oxo-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D15-27-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D15-33-3-hydroxyC52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D15-33-3-oxo-C52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H122N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D15-33-C52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D17-29-3-hydroxyC48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D17-29-3-oxo-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D17-29-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D17-35-3-hydroxyC54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H128N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D17-35-3-oxo-C54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H126N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D17-35-C54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H128N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D19-31-3-hydroxyC50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D19-31-3-oxo-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D19-31-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D19-37-3-hydroxyC56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H132N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D19-37-3-oxo-C56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H130N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D19-37-C56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H132N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D21-39-3-hydroxyC58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H136N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D21-39-3-oxo-C58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H134N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D21-39-C58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H136N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D3-15-C34-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D3-21-C40-2-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D5-17-3-hydroxyC36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D5-17-3-oxo-C36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H90N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D5-17-C36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D5-23-3-hydroxyC42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D5-23-3-oxo-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D5-23-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D7-19-3-hydroxyC38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D7-19-3-oxo-C38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H94N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D7-19-C38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D7-25-3-hydroxyC44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D7-25-3-oxo-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D7-25-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D9-21-3-hydroxyC40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D9-21-3-oxo-C40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H98N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D9-21-C40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D9-27-3-hydroxyC46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D9-27-3-oxo-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-cis-D9-27-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta11-3-hydroxymelissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H82N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta11-3-oxo-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H80N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta11-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H82N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta13-3-hydroxylacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H86N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta13-3-oxo-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta13-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H86N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta15-3-hydroxygheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H90N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta15-3-oxo-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta15-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H90N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta17-3-hydroxyC36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H94N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta17-3-oxo-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta17-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H94N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta19-3-hydroxyC38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H98N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta19-3-oxo-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta19-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H98N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta21-3-hydroxyC40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H102N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta21-3-oxo-C40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta3-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta5-3-hydroxylignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta5-3-oxo-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H68N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta5-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta7-3-hydroxycerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta7-3-oxo-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta7-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-delta9-3-hydroxymontanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H78N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta9-3-oxo-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H76N3O10PS 0 Marvin 26.1 7 2026-09-18 +cis-delta9-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H78N3O9PS 0 Marvin 26.1 7 2026-09-18 +cis-keto-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC([*])=O C60H115O2 0 Marvin 26.1 7 2026-09-18 +cis-methoxy-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC([*])=O)OC C59H115O2 0 Marvin 26.1 7 2026-09-18 +cis-vaccen-2-enoyl-ACPs SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 +cmnm5se2u-in-tRNA34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=[Se] C12H15N3O13P2Se -2 Marvin 26.1 7 2026-09-18 +coumestans SMILE [*]c1c([*])c([*])c2-c3oc4c([*])c([*])c([*])c([*])c4c3C([*])([*])Oc2c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 +cyclic-beta-12-glucan SMILE OC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]1O C108H180O90 0 Marvin 26.1 7 2026-09-18 +cyclic-beta-12-glucan InChI InChI=1S/C108H180O90/c109-1-19-37(127)55(145)73-91(163-19)181-74-56(146)38(128)20(2-110)164-92(74)183-76-58(148)40(130)22(4-112)166-94(76)185-78-60(150)42(132)24(6-114)168-96(78)187-80-62(152)44(134)26(8-116)170-98(80)189-82-64(154)46(136)28(10-118)172-100(82)191-84-66(156)48(138)30(12-120)174-102(84)193-86-68(158)50(140)32(14-122)176-104(86)195-88-70(160)52(142)34(16-124)178-106(88)197-90-72(162)54(144)36(18-126)180-108(90)198-89-71(161)53(143)35(17-125)179-107(89)196-87-69(159)51(141)33(15-123)177-105(87)194-85-67(157)49(139)31(13-121)175-103(85)192-83-65(155)47(137)29(11-119)173-101(83)190-81-63(153)45(135)27(9-117)171-99(81)188-79-61(151)43(133)25(7-115)169-97(79)186-77-59(149)41(131)23(5-113)167-95(77)184-75-57(147)39(129)21(3-111)165-93(75)182-73/h19-162H,1-18H2/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+/m1/s1 C108H180O90 0 Marvin 26.1 7 2026-09-18 +cyclic-beta-12-glucan InChIKey WFKBCEWQWUJDDB-GVOKISLUSA-N Marvin 26.1 7 2026-09-18 +cystine SMILE [NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +cystine InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 +cystine InChIKey LEVWYRKDKASIDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +diacyl-3-Glc-16-Glc-16-Glc-glycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H36O20 0 Marvin 26.1 7 2026-09-18 +diacyl-3-O-glucl-1-6-gluc-sn-glycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 +dihomogammalinolenoyl-2-enoyl-acp SMILE 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26.1 7 2026-09-18 +epoxy-11-methyl-octadecadienoate-lipid SMILE CCCCCc1cc(C)c(CCCCCCCCC([*])=O)o1 C19H31O2 0 Marvin 26.1 7 2026-09-18 +ferricytochrome-B6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 +ferrocytochrome-B6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 +fragments-of-polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H64N4O33 -4 Marvin 26.1 7 2026-09-18 +galactosylceramide-sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11S -1 Marvin 26.1 7 2026-09-18 +gammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H54N3O9PS 0 Marvin 26.1 7 2026-09-18 +glycols SMILE OC([*])([*])C(O)([*])[*] C2H2O2 0 Marvin 26.1 7 2026-09-18 +glycyl-SfmB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 +glycyl-tRNAAla SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)C[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3 -2 Marvin 26.1 7 2026-09-18 +guanosine-34-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +holo-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Alanyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-CmlP-Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Cysteinyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Cysteinyl-PCP-AprH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-DON-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Glutamyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Glycyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-L-Lysyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-L-Threonyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Peptidyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Prolyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-SAM-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-Seryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +holo-VibB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 +hydroxy-phthioceranyl-PKS2 SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O9PS 0 Marvin 26.1 7 2026-09-18 +hydroxyphenyl-thiazolinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)c1ccccc1O C24H33N4O10PS2 0 Marvin 26.1 7 2026-09-18 +i-Antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H47N2O21 0 Marvin 26.1 7 2026-09-18 +iota-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O3)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H32O31S4 -4 Marvin 26.1 7 2026-09-18 +javose SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-18 +javose InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5-,6-,7?/m1/s1 C7H14O5 0 Marvin 26.1 7 2026-09-18 +javose InChIKey YLAMTMNJXPWCQN-YDEIVXIUSA-N Marvin 26.1 7 2026-09-18 +kappa-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O)[C@@H](O[*])O5)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O3)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H34O25S2 -2 Marvin 26.1 7 2026-09-18 +long-chain-fatty-acyl-MAS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 +m7G5-pppAm-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O20P4 -2 Marvin 26.1 7 2026-09-18 +m7G5-pppAmACA-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)n2cnc3c(N)[nH+]cnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C51H63N23O38P7 -4 Marvin 26.1 7 2026-09-18 +m7G5-pppR-mRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O20P4 -3 Marvin 26.1 7 2026-09-18 +m7G5-pppRm-R-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C22H31N5O26P5 -4 Marvin 26.1 7 2026-09-18 +m7G5-pppRm-Rm-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1OP([O-])(=O)O[*] C23H33N5O26P5 -4 Marvin 26.1 7 2026-09-18 +m7G5-pppRm-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)O[*] C17H24N5O20P4 -3 Marvin 26.1 7 2026-09-18 +m7G5-pppm6Am-mRNAs SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@@H](OP([O-])(=O)O[*])[C@H]1OC C23H30N10O20P4 -3 Marvin 26.1 7 2026-09-18 +mNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +mRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +mRNA-Containing-N1-Methyladenine SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +mRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +mRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +mRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +mRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +mRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +mRNA-Uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +mRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +mRNAs-with-5-diphosphate SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 +mRNAs-with-5-monophosphate SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +mRNAs-with-5-triphosphate SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*] HO10P3 -3 Marvin 26.1 7 2026-09-18 +malonyl-PigH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 +malonyl-RedN SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 +mcm5s2U-34-tRNA SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C12H14N2O13P2S -2 Marvin 26.1 7 2026-09-18 +mcmo5U34m-tRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(OCC(=O)OC)C(=O)NC1=O C13H16N2O15P2 -2 Marvin 26.1 7 2026-09-18 +medium-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC[*] C27H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 +methanofuran-d SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C49H56N9O23 -11 Marvin 26.1 7 2026-09-18 +methanofuran-d InChI InChI=1S/C49H67N9O23/c50-22-28-21-26(24-81-28)23-80-27-3-1-25(2-4-27)19-20-52-36(59)13-6-30(44(68)69)54-38(61)15-8-32(46(72)73)56-40(63)17-10-34(48(76)77)58-42(65)18-11-35(49(78)79)57-41(64)16-9-33(47(74)75)55-39(62)14-7-31(45(70)71)53-37(60)12-5-29(51)43(66)67/h1-4,21,24,29-35H,5-20,22-23,50-51H2,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-11/t29-,30-,31-,32-,33-,34-,35-/m0/s1 C49H56N9O23 -11 Marvin 26.1 7 2026-09-18 +methanofuran-d InChIKey SVNKGCXYEYYHLT-POFDKVPJSA-C Marvin 26.1 7 2026-09-18 +mnm5GeS2U SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(SC\C=C(/C)CCC=C(C)C)=NC1=O C21H32N3O11P2S -1 Marvin 26.1 7 2026-09-18 +mnm5SeP2U SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C([Se]P([O-])([O-])=O)=NC1=O C11H15N3O14P3Se -3 Marvin 26.1 7 2026-09-18 +mu-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H36O33S4 -4 Marvin 26.1 7 2026-09-18 +mycocerosyl-MAS SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]([*])CCCCCCCCCCCCC[*] C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 +n-Acetyl-n-2-keto-compounds SMILE CC(=O)[C@@H]([*])CC([*])=O C5H6O2 0 Marvin 26.1 7 2026-09-18 +n-Alkanals SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 +n-methylthioalkylhydroximate SMILE CS[*]CC\C(S)=N\O C4H9NOS2 0 Marvin 26.1 7 2026-09-18 +nu-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H34O39S6 -6 Marvin 26.1 7 2026-09-18 +omega-hydroxyalkyl-glucosinolates SMILE OC[C@H]1O[C@@H](S\C(CC[*]O)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C9H16NO10S2 -1 Marvin 26.1 7 2026-09-18 +omega-methylsulfinylalkylglucosinolate SMILE CS(=O)[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO10S3 -1 Marvin 26.1 7 2026-09-18 +omega-methylsulfonylalkylglucosinolate SMILE CS(=O)(=O)[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO11S3 -1 Marvin 26.1 7 2026-09-18 +orsellinoyl-PKS SMILE Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H32N3O11PS 0 Marvin 26.1 7 2026-09-18 +p-his-tRNAS SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 +pABA-synthase-L-tyrosine SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 +pABA-synthase-glycine SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 +pGp-his-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H18N5O17P3 -4 Marvin 26.1 7 2026-09-18 +pNAPE SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](CO\C=C\[*])OC([*])=O C9H12NO8P -1 Marvin 26.1 7 2026-09-18 +phenolcarboxyphthiodiolenone-PpsAE-PKS SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C49H82N3O13PS 0 Marvin 26.1 7 2026-09-18 +phosphoethanolamine-cellulose SMILE [NH3+]CCOP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O[C@@H]3O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C28H52N2O25P2 0 Marvin 26.1 7 2026-09-18 +pinolenoyl-lipid SMILE CCCCC\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 +piperidine-3-carboxylate SMILE [O-]C(=O)C1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 +piperidine-3-carboxylate InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 +piperidine-3-carboxylate InChIKey XJLSEXAGTJCILF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H64N4O33 -4 Marvin 26.1 7 2026-09-18 +pppAACA-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)[C@H]1O C39H45N18O34P7 -7 Marvin 26.1 7 2026-09-18 +pppGp-his-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H19N5O23P5 -5 Marvin 26.1 7 2026-09-18 +protein-L-glutamate-O4-methyl-ester SMILE COC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10NO3 1 Marvin 26.1 7 2026-09-18 +pyruvate-dehydrogenase-E2-lipoyl-carrier SMILE [NH3+]CCCCC([NH2+][*])C(=O)C[*] C7H16N2O 2 Marvin 26.1 7 2026-09-18 +pyruvate-water-dikinase SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 +pyruvate-water-dikinase-P SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 +rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +rRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +rRNA-Containing-2-O-Methylguanosine SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-Uracil SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +s-Triazines SMILE c1ncncn1 C3H3N3 0 Marvin 26.1 7 2026-09-18 +s-Triazines InChI InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H C3H3N3 0 Marvin 26.1 7 2026-09-18 +s-Triazines InChIKey JIHQDMXYYFUGFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +sLc4Cer SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31 -1 Marvin 26.1 7 2026-09-18 +sLea-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23 -1 Marvin 26.1 7 2026-09-18 +sLex-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23 -1 Marvin 26.1 7 2026-09-18 +sialyl-28-sialyl-glycoside SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[*])C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C22H33N2O17 -2 Marvin 26.1 7 2026-09-18 +snRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +solanapyrone-B SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-18 +solanapyrone-B InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-18 +solanapyrone-B InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +solanapyrone-E SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-18 +solanapyrone-E InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-18 +solanapyrone-E InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +ssDNA-Apurinic-Apyrimidinic-Site SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C15H22O20P4 -4 Marvin 26.1 7 2026-09-18 +ssDNA-DNA-primer-hybrid SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C30H44O41P9 -9 Marvin 26.1 7 2026-09-18 +ssDNA-RNA-primer-hybrid SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C30H44O44P9 -9 Marvin 26.1 7 2026-09-18 +ssRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C15H21O22P4 -4 Marvin 26.1 7 2026-09-18 +stearoyl-MAS SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 +stigmasteryl-ester-18-2 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2 0 Marvin 26.1 7 2026-09-18 +stigmasteryl-esters-18-3 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2 0 Marvin 26.1 7 2026-09-18 +tRNA-2-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=S C9H10N2O11P2S -2 Marvin 26.1 7 2026-09-18 +tRNA-2-thiouridine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=S C9H10N2O11P2S -2 Marvin 26.1 7 2026-09-18 +tRNA-2methyladenine-37 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-4-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=S)NC1=O C9H10N2O11P2S -2 Marvin 26.1 7 2026-09-18 +tRNA-Adenine-22 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Adenine-58 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Adenine-9 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Adenosines-37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Arg-adenosine34 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Arg-inosine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-2-O-Methylcytidines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-2-O-Methylguanosine SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-2-O-Methyluridines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-5-Methylcytosine SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-5AminoMe-2-ThioUrdines SMILE [NH3+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C10H14N3O11P2S -1 Marvin 26.1 7 2026-09-18 +tRNA-Containing-5MeAminoMe-2-ThioU SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C11H16N3O11P2S -1 Marvin 26.1 7 2026-09-18 +tRNA-Containing-6Isopentenyladenosine SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-MethylAdenine-22 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-MethylAdenine-58 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-MethylAdenine-9 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-Methyladenine SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-Methylguanine SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-Methylguanine-37 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N1-Methylguanine-9 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-DiMeGua-26-DiMeGua27 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(NC4=O)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C24H30N10O18P3 -3 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Dimetgua-26-MeGua27 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(NC4=O)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C23H28N10O18P3 -3 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Dimethylgua-26-Gua27 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@H]2O)C(=O)N1 C22H26N10O18P3 -3 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Dimethylguanines SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Methylgua-26-Gua27 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@H]2O)C(=O)N1 C21H24N10O18P3 -3 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Methylguanine SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Methylguanine-10 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Methylguanine-26 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-Methylguanine-6 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-dimethylguanine-10 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N2-dimethylguanine-26 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Containing-N7-Methylguanine-46 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Dihydrouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Epoxyqueuosines SMILE NC1=Nc2c(c(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Holder SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C15H21O19P3 -3 Marvin 26.1 7 2026-09-18 +tRNA-Inosines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-N1-methylpseudouridine-54 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-PreQ0 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C#N)C(=O)N1 C12H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Ribothymidines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-Sec SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +tRNA-adenine-37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-archaeosine SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C12H15N6O11P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-containing-5-2-Meoxy-2-OxEt-uridine SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O14P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-containing-5-CarbMeAminome-2-ThioU SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=S C12H15N3O13P2S -2 Marvin 26.1 7 2026-09-18 +tRNA-containing-5-CarbMeAminome-2-methUr SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O14P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-containing-5-CarbMeAminome-uridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O14P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-containing-5-taurinomethyluridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(NCCCS([O-])(=O)=O)C(=O)NC1=O C12H16N3O15P2S -3 Marvin 26.1 7 2026-09-18 +tRNA-containing-5Me-uridine SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-containing-5Me-uridine54 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-containing-CarbMe-uridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O14P2 -3 Marvin 26.1 7 2026-09-18 +tRNA-guanosine18 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-ms2io6A37-trans SMILE CSc1nc2n(cnc2c(NC\C=C(/C)CO)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C16H22N5O11P2S -1 Marvin 26.1 7 2026-09-18 +tRNA-precursors SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine-31 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine-38-39 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine-38-40 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine-54 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine13 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine32 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine35 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine55 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-pseudouridine65 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine-38-39 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine-38-40 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine13 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine32 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine35 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine55 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridine65 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNA-with-5-taurinomethyl-2-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(NCCCS([O-])(=O)=O)C(=O)NC1=S C12H16N3O14P2S2 -3 Marvin 26.1 7 2026-09-18 +tRNA-with-7-aminomethyl-7-deazaguanine SMILE NC1=Nc2c(c(C[NH3+])cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H16N5O11P2 -1 Marvin 26.1 7 2026-09-18 +tRNA-with-uridine-54 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 +tRNAPhe-Containing-4-demethylwyosine-37 SMILE Cc1cn2c(Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C2=O)n1 C13H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAPhe-Containing-N1-Methylguanine-37 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAPhe-Containing-isowyosine-37 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n2c1C C14H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAPhe-Containing-methylwyosine-37 SMILE CN1c2nc(C)c(C)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C15H17N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAPhe-Containing-wyosine-37 SMILE CN1c2nc(C)cn2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C14H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAPhe-wybutosine SMILE COC(=O)N[C@@H](CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O15P2 -2 Marvin 26.1 7 2026-09-18 +tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +tRNAs-Asp-with-queuosine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2 -1 Marvin 26.1 7 2026-09-18 +tRNAs-Containing-N6-Methyladenine SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 +tRNAs-Hypoxanthines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAs-containing-epoxy-quenosine SMILE NC1=Nc2c(c(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +tRNAs-with-CCA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 +tRNAs-with-N7-methyl-guanine SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 +tRNAs-with-cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 +tRNAs-with-glutamylated-queuosine SMILE NC1=Nc2c(c(CNC3C=C[C@H]([NH2+][C@@H](CCC([O-])=O)C([O-])=O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C22H27N6O16P2 -3 Marvin 26.1 7 2026-09-18 +tRNAs-with-queuine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2 -1 Marvin 26.1 7 2026-09-18 +tRNAs-with-queuosine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2 -1 Marvin 26.1 7 2026-09-18 +theta-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)[C@@H]2OS([O-])(=O)=O)O3)[C@H](OS([O-])(=O)=O)[C@@H](O[*])[C@H]1O C24H32O31S4 -4 Marvin 26.1 7 2026-09-18 +trans-18-CP-37-Mex-38-Me-C60-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C74H142N3O10PS 0 Marvin 26.1 7 2026-09-18 +trans-2-cis-5-dienoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C\C=C/[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs SMILE CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PS 0 Marvin 26.1 7 2026-09-18 +trans-3-cis-5-dienoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 +trans-D18-37-MOH-38-Me-C58-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C73H140N3O10PS 0 Marvin 26.1 7 2026-09-18 +trans-D18-37-OH-38-Me-C58-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H138N3O10PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D11-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H80N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D13-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D15-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D17-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D19-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D21-C40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D5-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H68N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D7-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-D9-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H76N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D11-23-C42-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D11-29-C48-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D13-25-C44-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D13-31-C50-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D15-27-C46-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D15-33-C52-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H122N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D17-29-C48-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D17-35-C54-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H126N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D19-31-C50-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D19-37-C56-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H130N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D21-39-C58-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H134N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D5-17-C36-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H90N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D5-23-C42-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D7-19-C38-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H94N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D7-25-C44-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D9-21-C40-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H98N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D2-cis-cis-D9-27-C46-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-D20-39-OH-40-Me-C60-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H142N3O10PS 0 Marvin 26.1 7 2026-09-18 +trans-D20-39-oxo-40-Me-C60-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PS 0 Marvin 26.1 7 2026-09-18 +trans-delta2-arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-delta2-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-delta2-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 +trans-delta2-lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 +type-IV-prepillin SMILE [*][NH2+]CC(=O)N[C@@H](Cc1ccccc1)C([*])=O C11H13N2O2 1 Marvin 26.1 7 2026-09-18 +yW-58 SMILE COC(=O)[C@@H]([NH3+])CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12 C19H25N6O13P2 -1 Marvin 26.1 7 2026-09-18 +yW-72 SMILE CN1c2nc(C)c(CC[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C18H22N6O13P2 -2 Marvin 26.1 7 2026-09-18 +yW-86 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n2c1CC[C@H]([NH3+])C([O-])=O C17H20N6O13P2 -2 Marvin 26.1 7 2026-09-18 diff --git a/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv new file mode 100644 index 00000000..5e1660e9 --- /dev/null +++ b/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv @@ -0,0 +1,652 @@ +external_id type structure formula charge tool tool_version ph generated_on +POLYMER_10033 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_10033 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_10033 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_10034 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_10034 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_10034 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_10035 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_10035 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 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InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11151 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11264 SMILE O[C@@H]1OC([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_11264 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4?,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_11264 InChIKey AEMOLEFTQBMNLQ-QTWKXLRFSA-M Marvin 26.1 7 2026-09-18 +POLYMER_11266 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C12H21NO11 0 Marvin 26.1 7 2026-09-18 +POLYMER_11266 InChI InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1 C12H21NO11 0 Marvin 26.1 7 2026-09-18 +POLYMER_11266 InChIKey ZBRQSBGQEWKGJC-OYQIKJLFSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11267 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C12H21NO11 0 Marvin 26.1 7 2026-09-18 +POLYMER_11267 InChI InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1 C12H21NO11 0 Marvin 26.1 7 2026-09-18 +POLYMER_11267 InChIKey ZBRQSBGQEWKGJC-PNRHKHKDSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11270 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_11270 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_11270 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-18 +POLYMER_11350 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11350 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11350 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11351 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11351 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11351 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11585 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C20H29N2O25S3 -5 Marvin 26.1 7 2026-09-18 +POLYMER_11585 InChI InChI=1S/C20H34N2O25S3/c1-4(24)21-8-10(26)9(25)5(2-23)43-19(8)45-14-12(28)15(47-50(38,39)40)20(46-16(14)17(29)30)44-13-6(3-41-49(35,36)37)42-18(31)7(11(13)27)22-48(32,33)34/h5-16,18-20,22-23,25-28,31H,2-3H2,1H3,(H,21,24)(H,29,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,18+,19-,20-/m1/s1 C20H29N2O25S3 -5 Marvin 26.1 7 2026-09-18 +POLYMER_11585 InChIKey UGAMAJKJZKYING-GSOQUUCNSA-I Marvin 26.1 7 2026-09-18 +POLYMER_11686 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_11686 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_11686 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-18 +POLYMER_11881 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11881 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11881 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11882 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11882 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_11882 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_11931 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C33H58NO9P -2 Marvin 26.1 7 2026-09-18 +POLYMER_11931 InChI InChI=1S/C33H60NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h14,16,18,23,27,29-33,35,37-38H,8-13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H58NO9P -2 Marvin 26.1 7 2026-09-18 +POLYMER_11931 InChIKey NODAYFIXORWKDU-QQFUYBAXSA-L Marvin 26.1 7 2026-09-18 +POLYMER_11986 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_11986 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_11986 InChIKey LJORHONFMDUUHP-ILWVTJRESA-L Marvin 26.1 7 2026-09-18 +POLYMER_12047 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C43H69N3O15P -5 Marvin 26.1 7 2026-09-18 +POLYMER_12047 InChI InChI=1S/C43H74N3O15P/c1-25(2)14-10-15-26(3)16-11-17-27(4)18-12-19-28(5)20-13-21-29(6)22-23-57-62(55,56)61-43-36(46-32(9)50)39(37(51)33(24-47)58-43)59-42-35(45-31(8)49)34(44-30(7)48)38(52)40(60-42)41(53)54/h16,18,20,25,29,33-40,42-43,47,51-52H,10-15,17,19,21-24H2,1-9H3,(H,44,48)(H,45,49)(H,46,50)(H,53,54)(H,55,56)/p-5/b26-16+,27-18+,28-20-/t29?,33-,34-,35-,36-,37-,38+,39-,40+,42-,43-/m1/s1 C43H69N3O15P -5 Marvin 26.1 7 2026-09-18 +POLYMER_12047 InChIKey GHZRBZWUVVHJSZ-LWQKNTLPSA-I Marvin 26.1 7 2026-09-18 +POLYMER_12390 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_12390 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_12390 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_12391 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_12391 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_12391 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_12420 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12420 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12420 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_12421 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12421 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12421 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_12438 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +POLYMER_12438 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +POLYMER_12438 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +POLYMER_12439 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +POLYMER_12439 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 +POLYMER_12439 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 +POLYMER_12583 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_12583 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_12583 InChIKey LJORHONFMDUUHP-VOGNPWKQSA-L Marvin 26.1 7 2026-09-18 +POLYMER_12585 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O)C([O-])=O C22H33N2O17 -3 Marvin 26.1 7 2026-09-18 +POLYMER_12585 InChI InChI=1S/C22H36N2O17/c1-5(27)23-9-13(31)11(29)7(3-25)38-21(9)40-17-14(32)15(33)22(41-18(17)19(34)35)39-16-10(24-6(2)28)20(36)37-8(4-26)12(16)30/h7-18,20-22,25-26,29-33,36H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)/p-3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20-,21+,22-/m1/s1 C22H33N2O17 -3 Marvin 26.1 7 2026-09-18 +POLYMER_12585 InChIKey AFEUFAVYWMAMHL-PQHYAFJDSA-K Marvin 26.1 7 2026-09-18 +POLYMER_12587 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_12587 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_12587 InChIKey LJORHONFMDUUHP-VOGNPWKQSA-L Marvin 26.1 7 2026-09-18 +POLYMER_12597 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 +POLYMER_12597 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 +POLYMER_12597 InChIKey XTZSKDGCELJMAX-LQQOAHLLSA-H Marvin 26.1 7 2026-09-18 +POLYMER_12614 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C83H136N2O32P4 -6 Marvin 26.1 7 2026-09-18 +POLYMER_12614 InChI InChI=1S/C83H142N2O32P4/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-106-120(102,103)117-121(104,105)116-82-73(85-66(14)91)75(94)79(70(49-88)113-82)114-81-72(84-65(13)90)76(95)80(71(50-89)112-81)115-119(100,101)108-52-67(92)51-107-118(98,99)109-53-68(47-86)110-83-78(97)77(96)74(93)69(48-87)111-83/h25,27,29,31,33,35,37,39,41,43,45,67-83,86-89,92-97H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,84,90)(H,85,91)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/p-6/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83+/m1/s1 C83H136N2O32P4 -6 Marvin 26.1 7 2026-09-18 +POLYMER_12614 InChIKey PHJBVOZAIVTFTI-ZRFKAQIOSA-H Marvin 26.1 7 2026-09-18 +POLYMER_12621 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C40H61N2O33 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12623 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12624 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C53H88N2O27P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_12624 InChI InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/p-4/b28-15+,29-17+,30-19-/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51?,52-,53+/m1/s1 C53H88N2O27P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_12624 InChIKey LXNPFZYOWOXRQK-MUFQYFTCSA-J Marvin 26.1 7 2026-09-18 +POLYMER_12626 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C59H98N2O32P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_12626 InChI InChI=1S/C59H102N2O32P2/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)21-22-83-94(78,79)93-95(80,81)92-56-41(61-34(8)67)46(72)52(38(26-65)87-56)89-55-40(60-33(7)66)45(71)53(37(25-64)86-55)90-59-51(77)54(91-58-50(76)48(74)43(69)36(24-63)85-58)44(70)39(88-59)27-82-57-49(75)47(73)42(68)35(23-62)84-57/h13,15,17,19,32,35-59,62-65,68-77H,9-12,14,16,18,20-27H2,1-8H3,(H,60,66)(H,61,67)(H,78,79)(H,80,81)/p-4/b29-15+,30-17+,31-19-/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59+/m1/s1 C59H98N2O32P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_12626 InChIKey AGHYELQSGASRRD-WUEMCLIYSA-J Marvin 26.1 7 2026-09-18 +POLYMER_12627 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C71H118N2O42P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_12627 InChI 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InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/p-4/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101-,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1 C113H188N2O77P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_12634 InChIKey MWQYTKPSACUUIX-OFCKBALCSA-J Marvin 26.1 7 2026-09-18 +POLYMER_12635 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H69N2O17P2 -2 Marvin 26.1 7 2026-09-18 +POLYMER_12750 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 +POLYMER_12750 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 +POLYMER_12750 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +POLYMER_12823 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-18 +POLYMER_12823 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-18 +POLYMER_12823 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_12824 SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 +POLYMER_12824 InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 +POLYMER_12824 InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +POLYMER_12825 SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 +POLYMER_12825 InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 +POLYMER_12825 InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +POLYMER_12826 SMILE CSCC\C(=C\C([O-])=O)C([O-])=O C7H8O4S -2 Marvin 26.1 7 2026-09-18 +POLYMER_12826 InChI InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/b5-4- C7H8O4S -2 Marvin 26.1 7 2026-09-18 +POLYMER_12826 InChIKey FCGNCJNTFRMBQY-PLNGDYQASA-L Marvin 26.1 7 2026-09-18 +POLYMER_12827 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12827 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_12827 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 +POLYMER_12833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C84H140N2O36P5 -7 Marvin 26.1 7 2026-09-18 +POLYMER_12833 InChI InChI=1S/C84H147N2O36P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-111-126(107,108)122-127(109,110)121-84-76(86-67(14)91)79(99)81(73(48-88)118-84)119-83-75(85-66(13)90)80(100)82(74(49-89)117-83)120-125(105,106)113-51-68(92)50-112-123(101,102)114-53-71(95)78(98)72(96)54-116-124(103,104)115-52-70(94)77(97)69(93)47-87/h25,27,29,31,33,35,37,39,41,43,45,68-84,87-89,92-100H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,85,90)(H,86,91)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+,84-/m1/s1 C84H140N2O36P5 -7 Marvin 26.1 7 2026-09-18 +POLYMER_12833 InChIKey LSINQFDXOXFDJL-BWKIFHFOSA-G Marvin 26.1 7 2026-09-18 +POLYMER_12840 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 +POLYMER_12840 InChI InChI=1S/C82H143N2O34P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-107-122(103,104)118-123(105,106)117-82-75(84-67(14)89)77(95)79(72(48-86)114-82)115-81-74(83-66(13)88)78(96)80(73(49-87)113-81)116-121(101,102)111-53-69(91)52-109-119(97,98)108-50-68(90)51-110-120(99,100)112-54-71(93)76(94)70(92)47-85/h25,27,29,31,33,35,37,39,41,43,45,68-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81-,82+/m0/s1 C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 +POLYMER_12840 InChIKey WAOFXEGPSUNZBC-OBFQLUBXSA-G Marvin 26.1 7 2026-09-18 +POLYMER_12870 SMILE CC=O C2H4O 0 Marvin 26.1 7 2026-09-18 +POLYMER_12870 InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3 C2H4O 0 Marvin 26.1 7 2026-09-18 +POLYMER_12870 InChIKey IKHGUXGNUITLKF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_12871 SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-18 +POLYMER_12871 InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-18 +POLYMER_12871 InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_12939 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +POLYMER_12939 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +POLYMER_12939 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 +POLYMER_12940 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +POLYMER_12940 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 +POLYMER_12940 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 +POLYMER_12983 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 +POLYMER_12983 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 +POLYMER_12983 InChIKey NBSCHQHZLSJFNQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-18 +POLYMER_13088 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13088 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13088 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-18 +POLYMER_13093 SMILE CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-18 +POLYMER_13093 InChI InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12-,13+/m1/s1 C13H24O10 0 Marvin 26.1 7 2026-09-18 +POLYMER_13093 InChIKey SPZBBERMIORPHS-WSPRHHJNSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13094 SMILE CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-18 +POLYMER_13094 InChI InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12-,13+/m1/s1 C13H24O10 0 Marvin 26.1 7 2026-09-18 +POLYMER_13094 InChIKey SPZBBERMIORPHS-WSPRHHJNSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13111 SMILE CSCCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +POLYMER_13111 InChI InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 +POLYMER_13111 InChIKey SFSJZXMDTNDWIX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13112 SMILE CSCCC[C@H](NO)C([O-])=O C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +POLYMER_13112 InChI InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 +POLYMER_13112 InChIKey ICWHQHNAQWNMTM-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13113 SMILE CSCCC[C@H](N(O)O)C([O-])=O C6H12NO4S -1 Marvin 26.1 7 2026-09-18 +POLYMER_13113 InChI InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4S -1 Marvin 26.1 7 2026-09-18 +POLYMER_13113 InChIKey CTFNBPCKMHCTPC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13114 SMILE CSCCC\C=N\O C5H11NOS 0 Marvin 26.1 7 2026-09-18 +POLYMER_13114 InChI InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C5H11NOS 0 Marvin 26.1 7 2026-09-18 +POLYMER_13114 InChIKey DNYWTMVKWUGHCB-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 +POLYMER_13138 SMILE CSCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N/O C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_13138 InChI InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/b19-12+/t9-,10-/m0/s1 C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_13138 InChIKey MZIFZNVMGWJZJS-VLYKUNOGSA-K Marvin 26.1 7 2026-09-18 +POLYMER_13139 SMILE CSCCCC=[N+]([O-])[O-] C5H10NO2S -1 Marvin 26.1 7 2026-09-18 +POLYMER_13139 InChI InChI=1S/C5H10NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3/q-1 C5H10NO2S -1 Marvin 26.1 7 2026-09-18 +POLYMER_13139 InChIKey SJUKAEKKQBVJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13191 SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 +POLYMER_13191 InChI InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 +POLYMER_13191 InChIKey OYTRJEKRRFSKHF-IIPHORNXSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13194 SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13194 InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13194 InChIKey ZCZCVJVUJGULMO-IIPHORNXSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13195 SMILE CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13195 InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13195 InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13257 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13257 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13257 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13258 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13258 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13258 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13355 SMILE CSCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N/O C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13355 InChI InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/b13-8+/t7-/m0/s1 C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 +POLYMER_13355 InChIKey CRFBBNBNLWWNBP-AXGKHFFLSA-M Marvin 26.1 7 2026-09-18 +POLYMER_13379 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]3CO[C@@](C)(O[C@@H]23)C([O-])=O)O[C@@H]2CO[C@](C)(O[C@H]12)C([O-])=O C62H88O51 -4 Marvin 26.1 7 2026-09-18 +POLYMER_13379 InChI InChI=1S/C62H92O51/c1-13(66)6-22(69)103-43-34(81)57(102-20-11-93-61(4,59(88)89)112-40(20)43)109-44-35(82)56(101-21-12-94-62(5,60(90)91)113-41(21)44)105-37-17(8-64)99-53(30(77)26(37)73)104-36-16(7-63)98-52(29(76)25(36)72)92-10-19-39(32(79)46(51(87)97-19)95-14(2)67)106-54-31(78)27(74)38(18(9-65)100-54)107-58-47(96-15(3)68)33(80)42(48(111-58)50(85)86)108-55-28(75)23(70)24(71)45(110-55)49(83)84/h13,16-21,23-48,51-58,63-66,70-82,87H,6-12H2,1-5H3,(H,83,84)(H,85,86)(H,88,89)(H,90,91)/p-4/t13?,16-,17-,18-,19-,20-,21-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,47-,48+,51+,52-,53+,54+,55-,56+,57+,58-,61-,62+/m1/s1 C62H88O51 -4 Marvin 26.1 7 2026-09-18 +POLYMER_13379 InChIKey LMELMFBYXZIFRD-QYNMVOIMSA-J Marvin 26.1 7 2026-09-18 +POLYMER_13431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_13431 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_13431 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-18 +POLYMER_13458 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_13458 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_13458 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13675 SMILE CC(C)=CCC\C(C)=C\C=O C10H16O 0 Marvin 26.1 7 2026-09-18 +POLYMER_13675 InChI InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ C10H16O 0 Marvin 26.1 7 2026-09-18 +POLYMER_13675 InChIKey WTEVQBCEXWBHNA-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13676 SMILE CC(C)=CCC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C13H23NO2S 0 Marvin 26.1 7 2026-09-18 +POLYMER_13676 InChI InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1 C13H23NO2S 0 Marvin 26.1 7 2026-09-18 +POLYMER_13676 InChIKey OEMZZJFEMJBCHD-VNKGSWCUSA-N Marvin 26.1 7 2026-09-18 +POLYMER_13728 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +POLYMER_13728 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +POLYMER_13728 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 +POLYMER_13732 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +POLYMER_13732 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +POLYMER_13732 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 +POLYMER_13733 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 +POLYMER_13733 InChI InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-7/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 +POLYMER_13733 InChIKey XGIYQBSRCUVADZ-RBZZARIASA-G Marvin 26.1 7 2026-09-18 +POLYMER_13734 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +POLYMER_13734 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 +POLYMER_13734 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 +POLYMER_13849 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_13849 InChI InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_13849 InChIKey YMRGBHXQASMOMH-MMPMEFKSSA-J Marvin 26.1 7 2026-09-18 +POLYMER_13850 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_13850 InChI InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_13850 InChIKey YMRGBHXQASMOMH-FWMKGIEWSA-J Marvin 26.1 7 2026-09-18 +POLYMER_14004 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)O[C@@H]2CO[C@](C)(O[C@H]12)C([O-])=O C59H87O49 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14004 InChI InChI=1S/C59H90O49/c1-12(64)5-21(67)99-43-35(81)56(98-20-11-90-59(4,58(87)88)108-40(20)43)104-41-22(68)15(6-60)94-55(34(41)80)101-37-17(8-62)96-52(30(76)26(37)72)100-36-16(7-61)95-51(29(75)25(36)71)89-10-19-39(32(78)45(50(86)93-19)91-13(2)65)102-53-31(77)27(73)38(18(9-63)97-53)103-57-46(92-14(3)66)33(79)42(47(107-57)49(84)85)105-54-28(74)23(69)24(70)44(106-54)48(82)83/h12,15-20,22-47,50-57,60-64,68-81,86H,5-11H2,1-4H3,(H,82,83)(H,84,85)(H,87,88)/p-3/t12?,15-,16-,17-,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,50+,51-,52+,53+,54-,55+,56+,57-,59-/m1/s1 C59H87O49 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14004 InChIKey QFIXNMXRCCTKLZ-IEGWRHROSA-K Marvin 26.1 7 2026-09-18 +POLYMER_14053 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14053 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14053 InChIKey PEKCGWVETOEGDP-YFNJDAGPSA-K Marvin 26.1 7 2026-09-18 +POLYMER_14055 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14055 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14055 InChIKey PEKCGWVETOEGDP-YFNJDAGPSA-K Marvin 26.1 7 2026-09-18 +POLYMER_14060 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C54H81N3O44 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14061 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14256 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 +POLYMER_14256 InChI InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-8/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90+/m0/s1 C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 +POLYMER_14256 InChIKey CGWVOSJMYGNKHF-OGSIEJPESA-F Marvin 26.1 7 2026-09-18 +POLYMER_14257 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 +POLYMER_14257 InChI InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-8/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90+/m0/s1 C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 +POLYMER_14257 InChIKey CGWVOSJMYGNKHF-YGDOCYKRSA-F Marvin 26.1 7 2026-09-18 +POLYMER_14260 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H150N2O41P5 -7 Marvin 26.1 7 2026-09-18 +POLYMER_14260 InChI InChI=1S/C90H157N2O41P5/c1-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)45-46-120-137(116,117)133-138(118,119)132-89-78(92-68(14)98)82(106)86(74(49-95)128-89)130-88-77(91-67(13)97)83(107)87(75(50-96)127-88)131-136(114,115)122-52-69(99)51-121-134(110,111)123-53-71(101)79(103)72(102)54-124-135(112,113)125-55-76(80(104)70(100)47-93)129-90-85(109)84(108)81(105)73(48-94)126-90/h25,27,29,31,33,35,37,39,41,43,45,69-90,93-96,99-109H,15-24,26,28,30,32,34,36,38,40,42,44,46-55H2,1-14H3,(H,91,97)(H,92,98)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-7/b57-27+,58-29+,59-31-,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-/t69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89-,90+/m1/s1 C90H150N2O41P5 -7 Marvin 26.1 7 2026-09-18 +POLYMER_14260 InChIKey WXIJINYZLXBCSY-OFWDLEKISA-G Marvin 26.1 7 2026-09-18 +POLYMER_14274 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C([O-])=O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C18H26O17 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14274 InChI InChI=1S/C18H28O17/c1-2-3(19)5(21)12(35-17-9(25)4(20)6(22)11(34-17)14(26)27)18(31-2)33-10-7(23)8(24)16(30)32-13(10)15(28)29/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/p-2/t2-,3-,4-,5+,6+,7+,8+,9+,10+,11-,12+,13-,16-,17+,18-/m0/s1 C18H26O17 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14274 InChIKey IZRLTPJODRHEPZ-NHBGCNMISA-L Marvin 26.1 7 2026-09-18 +POLYMER_14276 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H19O11 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14276 InChI InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/p-1/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1 C12H19O11 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14276 InChIKey YLAIFAUCSMMVDB-QGINKGDOSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14279 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_14279 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_14279 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +POLYMER_14280 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_14280 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_14280 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +POLYMER_14295 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C40H61N2O33 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14296 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14296 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14296 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14299 SMILE O[C@@H]1OC([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14299 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4?,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14299 InChIKey AEMOLEFTQBMNLQ-QTWKXLRFSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14300 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14300 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14300 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-18 +POLYMER_14301 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14302 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_14302 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_14302 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14303 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14303 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14303 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14304 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14304 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14304 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14315 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14315 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14315 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 +POLYMER_14316 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14316 InChI InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13+/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14316 InChIKey DUOKWMWKFGDUDQ-CTAKWSDESA-L Marvin 26.1 7 2026-09-18 +POLYMER_14317 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14317 InChI InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13+/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14317 InChIKey NYWZBRWKDRMPAS-CTAKWSDESA-L Marvin 26.1 7 2026-09-18 +POLYMER_14318 SMILE CC([O-])=N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H27NO14 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14318 InChI InChI=1S/C17H29NO14/c1-5(21)18-9-7(30-15-13(26)12(25)11(24)8(4-20)31-15)2-17(29,16(27)28)32-14(9)10(23)6(22)3-19/h6-15,19-20,22-26,29H,2-4H2,1H3,(H,18,21)(H,27,28)/p-2/t6-,7+,8-,9-,10-,11-,12+,13-,14-,15+,17-/m1/s1 C17H27NO14 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14318 InChIKey BNNCALNVANBFHN-ROFAUIFSSA-L Marvin 26.1 7 2026-09-18 +POLYMER_14319 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-])C([O-])=O C19H29NO15 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14319 InChI InChI=1S/C19H31NO15/c1-6(23)20-11-9(33-17-14(28)13(27)12(26)10(5-22)34-17)3-19(31,18(29)30)35-16(11)15(8(25)4-21)32-7(2)24/h8-17,21-22,25-28,31H,3-5H2,1-2H3,(H,20,23)(H,29,30)/p-2/t8-,9+,10-,11-,12-,13+,14-,15-,16-,17+,19-/m1/s1 C19H29NO15 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14319 InChIKey YKZPVSFKQHPOSZ-LAOOHWDHSA-L Marvin 26.1 7 2026-09-18 +POLYMER_14320 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-])C([O-])=O C19H29NO15 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14320 InChI InChI=1S/C19H31NO15/c1-6(22)20-11-9(33-17-15(28)14(27)13(26)10(4-21)34-17)3-19(31,18(29)30)35-16(11)12(25)8(24)5-32-7(2)23/h8-17,21,24-28,31H,3-5H2,1-2H3,(H,20,22)(H,29,30)/p-2/t8-,9+,10-,11-,12-,13-,14+,15-,16-,17+,19-/m1/s1 C19H29NO15 -2 Marvin 26.1 7 2026-09-18 +POLYMER_14320 InChIKey MYZXUOMJMQHLFC-QFGXBROESA-L Marvin 26.1 7 2026-09-18 +POLYMER_14378 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 +POLYMER_14378 InChI InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 +POLYMER_14378 InChIKey DMICLQAOWNFPQB-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 +POLYMER_14396 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C31H56O9P -1 Marvin 26.1 7 2026-09-18 +POLYMER_14396 InChI InChI=1S/C31H57O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h13,15,17,22,26-35H,7-12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1 C31H56O9P -1 Marvin 26.1 7 2026-09-18 +POLYMER_14396 InChIKey UEMWSLAAOAZKOB-DVDHLLHCSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14397 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O C37H63O15P -2 Marvin 26.1 7 2026-09-18 +POLYMER_14397 InChI InChI=1S/C37H65O15P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-48-53(46,47)52-37-32(43)33(28(39)27(21-38)49-37)50-36-31(42)29(40)30(41)34(51-36)35(44)45/h13,15,17,22,26-34,36-43H,7-12,14,16,18-21H2,1-6H3,(H,44,45)(H,46,47)/p-2/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31-,32-,33+,34+,36-,37+/m1/s1 C37H63O15P -2 Marvin 26.1 7 2026-09-18 +POLYMER_14397 InChIKey GKCADYSJQOLXPG-RLYBHGLRSA-L Marvin 26.1 7 2026-09-18 +POLYMER_14414 SMILE CC=C(C)C C5H10 0 Marvin 26.1 7 2026-09-18 +POLYMER_14414 InChI InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 C5H10 0 Marvin 26.1 7 2026-09-18 +POLYMER_14414 InChIKey BKOOMYPCSUNDGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14464 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14464 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14464 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14465 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14465 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14465 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14481 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C39H58N8O20 -8 Marvin 26.1 7 2026-09-18 +POLYMER_14481 InChI InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/p-8/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38-,39+/m1/s1 C39H58N8O20 -8 Marvin 26.1 7 2026-09-18 +POLYMER_14481 InChIKey JOINUXSTSJWDMM-LBOHFPEDSA-F Marvin 26.1 7 2026-09-18 +POLYMER_14482 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C43H61N9O23 -10 Marvin 26.1 7 2026-09-18 +POLYMER_14482 InChI InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/p-10/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42-,43+/m1/s1 C43H61N9O23 -10 Marvin 26.1 7 2026-09-18 +POLYMER_14482 InChIKey UURVLNBFAKAOHX-BMWWWBHFSA-D Marvin 26.1 7 2026-09-18 +POLYMER_14484 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14484 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_14484 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +POLYMER_14499 SMILE 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InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-10(26)7(38-20-13(29)8(24)5(23)2-36-20)4-37-22(16)39-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14500 InChIKey IBPXPPHZZQVGHN-NPARFUQOSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14518 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14518 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14518 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14519 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14519 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14519 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14520 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 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CKMNPXWFAZLBNK-QOFYEYOWSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14598 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_14598 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(9)4(8)5(3)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4-,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_14598 InChIKey BWTSOKASODVSMM-TVIMKVIFSA-J Marvin 26.1 7 2026-09-18 +POLYMER_14602 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]3COS([O-])(=O)=O)O[C@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 +POLYMER_14602 InChI InChI=1S/C18H32N2O27S4/c21-1-3-7(22)8(23)6(20-49(32,33)34)17(43-3)45-12-10(25)13(47-51(38,39)40)18(46-14(12)15(26)27)44-11-4(2-41-50(35,36)37)42-16(28)5(9(11)24)19-48(29,30)31/h3-14,16-25,28H,1-2H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 +POLYMER_14602 InChIKey LKURSDKEXOHXBE-BCMGMHEASA-I Marvin 26.1 7 2026-09-18 +POLYMER_14606 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7 1 Marvin 26.1 7 2026-09-18 +POLYMER_14607 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7 1 Marvin 26.1 7 2026-09-18 +POLYMER_14621 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C18H28N2O27S4 -4 Marvin 26.1 7 2026-09-18 +POLYMER_14621 InChI InChI=1S/C18H32N2O27S4/c19-5-8(22)7(21)3(1-40-49(31,32)33)43-17(5)45-12-10(24)13(47-51(37,38)39)18(46-14(12)15(25)26)44-11-4(2-41-50(34,35)36)42-16(27)6(9(11)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H28N2O27S4 -4 Marvin 26.1 7 2026-09-18 +POLYMER_14621 InChIKey PRLIYKXXLFYLTJ-BCMGMHEASA-J Marvin 26.1 7 2026-09-18 +POLYMER_14671 SMILE OCCOC(=O)c1ccc(o1)C([O-])=O C8H7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14671 InChI InChI=1S/C8H8O6/c9-3-4-13-8(12)6-2-1-5(14-6)7(10)11/h1-2,9H,3-4H2,(H,10,11)/p-1 C8H7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14671 InChIKey TVAULEXYEOZOPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14672 SMILE OCCOC(=O)c1ccc(o1)C([O-])=O C8H7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14672 InChI InChI=1S/C8H8O6/c9-3-4-13-8(12)6-2-1-5(14-6)7(10)11/h1-2,9H,3-4H2,(H,10,11)/p-1 C8H7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14672 InChIKey TVAULEXYEOZOPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_14707 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14707 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_14707 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14708 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +POLYMER_14708 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +POLYMER_14708 InChIKey GUBGYTABKSRVRQ-PICCSMPSSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14709 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 +POLYMER_14709 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 +POLYMER_14709 InChIKey HDTRYLNUVZCQOY-LIZSDCNHSA-N Marvin 26.1 7 2026-09-18 +POLYMER_14734 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14734 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14734 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-18 +POLYMER_14738 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_14738 InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 +POLYMER_16923 InChIKey SRNWOUGRCWSEMX-ZQSHOCFMSA-M Marvin 26.1 7 2026-09-18 +POLYMER_16941 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_17146 SMILE O[C@H]([*])CC([O-])=O C3H4O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_17147 SMILE O[C@H]([*])CC([O-])=O C3H4O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_17208 SMILE [O-]C(=O)CNC(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C9H13N3O5 0 Marvin 26.1 7 2026-09-18 +POLYMER_17209 SMILE [O-]C(=O)CNC(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C9H13N3O5 0 Marvin 26.1 7 2026-09-18 +POLYMER_17339 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 +POLYMER_17340 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P 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C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C52H86N3O48P3 -4 Marvin 26.1 7 2026-09-18 +POLYMER_17485 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C52H86N3O48P3 -4 Marvin 26.1 7 2026-09-18 +POLYMER_17486 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C58H93N3O54P3 -5 Marvin 26.1 7 2026-09-18 +POLYMER_17487 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C58H92N3O57P3S -6 Marvin 26.1 7 2026-09-18 +POLYMER_17746 SMILE CSCCCC([S-])=NO C5H10NOS2 -1 Marvin 26.1 7 2026-09-18 +POLYMER_17746 InChI InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 C5H10NOS2 -1 Marvin 26.1 7 2026-09-18 +POLYMER_17746 InChIKey LQVOUPXXRIMQIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9514 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_9514 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 +POLYMER_9514 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9516 SMILE CC(C)=CCc1ccccc1O C11H14O 0 Marvin 26.1 7 2026-09-18 +POLYMER_9516 InChI InChI=1S/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3 C11H14O 0 Marvin 26.1 7 2026-09-18 +POLYMER_9516 InChIKey GLOBOHBQKQLVIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9517 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C25H43O4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_9517 InChI InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/p-2/b22-13+,23-15+,24-17- C25H43O4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_9517 InChIKey GYBNOAFGEKAZTA-QOLULZROSA-L Marvin 26.1 7 2026-09-18 +POLYMER_9518 SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C33H56NO9P -2 Marvin 26.1 7 2026-09-18 +POLYMER_9518 InChI InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H56NO9P -2 Marvin 26.1 7 2026-09-18 +POLYMER_9518 InChIKey BJAFYRSZBSGAET-QQFUYBAXSA-L Marvin 26.1 7 2026-09-18 +POLYMER_9519 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C33H56NO12P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9519 InChI InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-3/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H56NO12P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9519 InChIKey NSVKTXNITHYTDN-QQFUYBAXSA-K Marvin 26.1 7 2026-09-18 +POLYMER_9520 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H68N2O17P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_9520 InChI InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/p-4/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1 C41H68N2O17P2 -4 Marvin 26.1 7 2026-09-18 +POLYMER_9520 InChIKey QBRZRKKUHJLMCY-HRUJLXCPSA-J Marvin 26.1 7 2026-09-18 +POLYMER_9521 SMILE CC(CCO)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C25H44O 0 Marvin 26.1 7 2026-09-18 +POLYMER_9521 InChI InChI=1S/C25H44O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3/b22-13+,23-15+,24-17- C25H44O 0 Marvin 26.1 7 2026-09-18 +POLYMER_9521 InChIKey KLGBTYNAYAZPFD-QOLULZROSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9524 SMILE CCCCCCCCCCCCCCCC(=O)OCCC(C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H74O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9524 InChI InChI=1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31- C41H74O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9524 InChIKey UMGKAWSVZSRORY-JCZQIMENSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9525 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-18 +POLYMER_9525 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17-,25-19- C25H42O 0 Marvin 26.1 7 2026-09-18 +POLYMER_9525 InChIKey YHTCXUSSQJMLQD-PSTDWBAXSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9526 SMILE CC(CCOP([O-])(=O)OC1OC[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H52O8P -1 Marvin 26.1 7 2026-09-18 +POLYMER_9526 InChI InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1 C30H52O8P -1 Marvin 26.1 7 2026-09-18 +POLYMER_9526 InChIKey QNWDPUAQSUCTOR-ZZUDPSPVSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9527 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C31H54O9P -1 Marvin 26.1 7 2026-09-18 +POLYMER_9527 InChI InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1 C31H54O9P -1 Marvin 26.1 7 2026-09-18 +POLYMER_9527 InChIKey AGLXCEGQRIYVRV-DCNFWXCGSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9528 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C31H54O9P -1 Marvin 26.1 7 2026-09-18 +POLYMER_9528 InChI InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1 C31H54O9P -1 Marvin 26.1 7 2026-09-18 +POLYMER_9528 InChIKey AGLXCEGQRIYVRV-DVDHLLHCSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9529 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C25H43O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9529 InChI InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17- C25H43O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9529 InChIKey MXGLYEVGJRXBTP-QOLULZROSA-K Marvin 26.1 7 2026-09-18 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2026-09-18 +POLYMER_9548 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +POLYMER_9548 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9549 SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 +POLYMER_9549 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 +POLYMER_9549 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9550 SMILE CC(C)=CCc1cccc(O)c1O C11H14O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9550 InChI InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9550 InChIKey CWNAMDTZXWFAQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9551 SMILE COc1cccc(CC=C(C)C)c1O C12H16O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9551 InChI InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3 C12H16O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9551 InChIKey AQQFSJRYEOQNKZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9554 SMILE OCC(O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_9554 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C3H6O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_9554 InChIKey MNQZXJOMYWMBOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9555 SMILE OCC(O)CO C3H8O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_9555 InChI InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_9555 InChIKey PEDCQBHIVMGVHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9556 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H19NO14S -2 Marvin 26.1 7 2026-09-18 +POLYMER_9556 InChI InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/p-2/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1 C12H19NO14S -2 Marvin 26.1 7 2026-09-18 +POLYMER_9556 InChIKey KNKWELGWBDSUOG-OYQIKJLFSA-L Marvin 26.1 7 2026-09-18 +POLYMER_9557 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H19NO14S -2 Marvin 26.1 7 2026-09-18 +POLYMER_9557 InChI InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/p-2/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1 C12H19NO14S -2 Marvin 26.1 7 2026-09-18 +POLYMER_9557 InChIKey KNKWELGWBDSUOG-PNRHKHKDSA-L Marvin 26.1 7 2026-09-18 +POLYMER_9558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C117H192NO57P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9558 InChI InChI=1S/C117H195NO57P2/c1-56(2)24-14-25-57(3)26-15-27-58(4)28-16-29-59(5)30-17-31-60(6)32-18-33-61(7)34-19-35-62(8)36-20-37-63(9)38-21-39-64(10)40-22-41-65(11)42-23-43-66(12)44-45-154-176(150,151)175-177(152,153)174-108-78(118-67(13)129)99(84(135)73(51-124)155-108)165-110-95(146)100(85(136)74(52-125)157-110)166-111-97(148)102(87(138)76(54-127)158-111)169-115-107(93(144)83(134)70(48-121)162-115)173-117-105(91(142)81(132)72(50-123)164-117)171-113-96(147)101(86(137)75(53-126)160-113)167-112-98(149)103(88(139)77(55-128)159-112)168-114-106(92(143)82(133)69(47-120)161-114)172-116-104(90(141)80(131)71(49-122)163-116)170-109-94(145)89(140)79(130)68(46-119)156-109/h24,26,28,30,32,34,36,38,40,42,44,68-117,119-128,130-149H,14-23,25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,118,129)(H,150,151)(H,152,153)/p-3/b57-26+,58-28+,59-30-,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1 C117H192NO57P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9558 InChIKey FNFMEIMQEWXCJM-UMFFJOTFSA-K Marvin 26.1 7 2026-09-18 +POLYMER_9559 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C117H191NO60P3 -5 Marvin 26.1 7 2026-09-18 +POLYMER_9559 InChI 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C117H191NO60P3 -5 Marvin 26.1 7 2026-09-18 +POLYMER_9559 InChIKey YDGHPCXLHFPDCK-MDKSVYSISA-I Marvin 26.1 7 2026-09-18 +POLYMER_9560 SMILE COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6N=C(C)[O-])[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O C118H194NO60P3 -4 Marvin 26.1 7 2026-09-18 +POLYMER_9560 InChI InChI=1S/C118H198NO60P3/c1-57(2)25-15-26-58(3)27-16-28-59(4)29-17-30-60(5)31-18-32-61(6)33-19-34-62(7)35-20-36-63(8)37-21-38-64(9)39-22-40-65(10)41-23-42-66(11)43-24-44-67(12)45-46-157-181(152,153)179-182(154,155)178-109-79(119-68(13)130)99(84(135)73(51-124)158-109)168-110-94(145)100(85(136)74(52-125)159-110)169-111-96(147)102(87(138)76(54-127)160-111)171-115-107(92(143)82(133)69(47-120)164-115)175-117-105(90(141)80(131)71(49-122)166-117)173-113-95(146)101(86(137)75(53-126)162-113)170-112-97(148)103(88(139)77(55-128)161-112)172-116-108(93(144)83(134)70(48-121)165-116)176-118-106(91(142)81(132)72(50-123)167-118)174-114-98(149)104(177-180(150,151)156-14)89(140)78(56-129)163-114/h25,27,29,31,33,35,37,39,41,43,45,69-118,120-129,131-149H,15-24,26,28,30,32,34,36,38,40,42,44,46-56H2,1-14H3,(H,119,130)(H,150,151)(H,152,153)(H,154,155)/p-4/b58-27+,59-29+,60-31-,61-33-,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-/m1/s1 C118H194NO60P3 -4 Marvin 26.1 7 2026-09-18 +POLYMER_9560 InChIKey FFOYMTZHPZCAFR-GGWOGHCCSA-J Marvin 26.1 7 2026-09-18 +POLYMER_9561 SMILE CC(C)=CCc1cc(O)c(C)c(C)c1O C13H18O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9561 InChI InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 C13H18O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9561 InChIKey WKFUDLTXRQQGHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9562 SMILE CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O C13H16O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9562 InChI InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 C13H16O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9562 InChIKey VBFJJMPOYIKNHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9563 SMILE CC(C)=CCc1cc(O)c2ccccc2c1O C15H16O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9563 InChI InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9563 InChIKey RCAWOWBPYYYZPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9564 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9564 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9564 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 +POLYMER_9565 SMILE COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O C14H18O4 0 Marvin 26.1 7 2026-09-18 +POLYMER_9565 InChI InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 C14H18O4 0 Marvin 26.1 7 2026-09-18 +POLYMER_9565 InChIKey SOECUQMRSRVZQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9566 SMILE COc1c(O)c(C)c(CC=C(C)C)c(O)c1OC C14H20O4 0 Marvin 26.1 7 2026-09-18 +POLYMER_9566 InChI InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3 C14H20O4 0 Marvin 26.1 7 2026-09-18 +POLYMER_9566 InChIKey TVLSKGDBUQMDPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9584 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_9584 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_9584 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9586 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_9586 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_9586 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9587 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_9587 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 +POLYMER_9587 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9593 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_9593 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_9593 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9595 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_9595 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 +POLYMER_9595 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 +POLYMER_9597 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 +POLYMER_9597 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 +POLYMER_9597 InChIKey MSWZFWKMSRAUBD-QZABAPFNSA-O Marvin 26.1 7 2026-09-18 +POLYMER_9602 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +POLYMER_9602 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +POLYMER_9602 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-18 +POLYMER_9603 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +POLYMER_9603 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 +POLYMER_9603 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-18 +POLYMER_9612 SMILE CC(CCOC([*])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C26H43O2 0 Marvin 26.1 7 2026-09-18 +POLYMER_9766 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 +POLYMER_9766 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 +POLYMER_9766 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 +POLYMER_9767 SMILE CC(O)=NCCC[NH3+] C5H13N2O 1 Marvin 26.1 7 2026-09-18 +POLYMER_9767 InChI InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 +POLYMER_9767 InChIKey YFZBPSXRYCOKCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 +POLYMER_9820 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_9820 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 +POLYMER_9820 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +POLYMER_9827 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_9827 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 +POLYMER_9827 InChIKey LJORHONFMDUUHP-YHCGEDBISA-L Marvin 26.1 7 2026-09-18 +POLYMER_9828 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +POLYMER_9828 InChI InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +POLYMER_9828 InChIKey HMCUNCSRFXXUOR-YHCGEDBISA-K Marvin 26.1 7 2026-09-18 +POLYMER_9829 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +POLYMER_9829 InChI InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +POLYMER_9829 InChIKey AVJBPWGFOQAPRH-MMPMEFKSSA-K Marvin 26.1 7 2026-09-18 +POLYMER_9830 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C18H29N2O24S3 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9830 InChI InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H29N2O24S3 -3 Marvin 26.1 7 2026-09-18 +POLYMER_9830 InChIKey JAXHHZAWQAGVNS-BCMGMHEASA-K Marvin 26.1 7 2026-09-18 +POLYMER_9831 SMILE N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]3COS([O-])(=O)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OS([O-])(=O)=O C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 +POLYMER_9831 InChI InChI=1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-5/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 +POLYMER_9831 InChIKey VSXIOTKSXGXRCF-IMFNMLJDSA-I Marvin 26.1 7 2026-09-18 +POLYMER_9859 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_9859 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 +POLYMER_9859 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 +POLYMER_9965 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +POLYMER_9965 InChI InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-18 +POLYMER_9965 InChIKey AVJBPWGFOQAPRH-FWMKGIEWSA-K Marvin 26.1 7 2026-09-18 diff --git a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md new file mode 100644 index 00000000..3f9540b3 --- /dev/null +++ b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md @@ -0,0 +1,242 @@ +# Marvin 26.1 protonation regeneration + +Generated 2026-09-18 by `Scripts/Structures/Run_Marvin_Protonations.py`. + +Regenerates the per-source pH 7 protonation bundles against the current +`/inchi.tsv` and `/smiles.tsv`, replacing the retired +`ChargeMol.java` path (which needed MarvinBeans on the classpath) with +`chemaxon.calculations.MajorMicrospeciesPlugin` driven through JPype. + +This is the companion to `Marvin_26.1_pKa_Run.md`, and the bundle that report +listed under "Not done here". + +## The tautomer step is missing, and that is the headline + +`ChargeMol.java` ran five steps per fragment: + +``` + i) convert explicit hydrogens to implicit + ii) aromatize + iii) find the dominant tautomer at pH 7 <-- NOT REPRODUCED + iv) find the major microspecies at pH 7 + v) convert implicit hydrogens back to explicit +``` + +Step (iii) needs `TautomerizationPlugin`, licensed under the **Isomers Plugin +Group**. The licence these regenerations run on covers the **Protonation Plugin +Group** only — pKa and major microspecies. The refusal was verified, not +assumed: + +``` +$ cxcalc "CC(=O)CC(=O)C" majortautomer -H 7 +chemaxon.license.api.LicenseException: No valid license has been found. +Product name: Isomers Plugin Group +``` + +So this run performs (i), (ii), (iv), (v) and skips (iii). + +**The effect is not small.** Across the 53,021 compounds both bundles cover, the +net charge at pH 7 is unchanged for 79.7% and different for 20.3%, skewed +toward deprotonation: + +| Δ net charge (26.1 − 23.4) | compounds | share | +|---|---:|---:| +| −2 or lower | 2,173 | 4.10% | +| −1 | 6,234 | 11.76% | +| **0** | **42,252** | **79.69%** | +| +1 | 1,887 | 3.56% | +| +2 or higher | 381 | 0.72% | + +That 20.3% is an **upper bound on the tautomer effect, not a measurement of +it**. It also contains the genuine 23.4 → 26.1 engine change, which the pKa +regeneration already showed to be substantial: 26.1 disagrees with 23.4 about +the *number* of ionizable sites in roughly one shared set in seven. A pKa that +moves across 7 flips the protonation state at pH 7 on its own, with no tautomer +involved. The two causes cannot be separated without an Isomers licence, and +this report does not claim otherwise. + +Restoring the step, if that licence is obtained, is a few lines: insert a +`TautomerizationPlugin` call between the aromatize and the microspecies call in +`protonate()` and regenerate. Nothing else changes. + +## Marvin's InChI and SMILES importers lose stereochemistry + +This is the finding most likely to matter to anyone else driving Marvin through +JPype, and it is not documented anywhere obvious. + +Round-tripping the source InChI with **no protonation at all** — import it, +export it, compare: + +| import path | reproduces the source InChI | +|---|---:| +| `MolImporter.importMol()` | 61% | +| `MolImporter.importMol()` | 39% | +| `MolImporter.importMol()` | **99.6%** | +| RDKit alone, InChI → mol → InChI (control) | 99.7% | + +The loss is on **import**, not export: both Marvin writers score the same ~60% +behind a lossy import, and the RDKit control proves the InChI carries +everything needed. What is lost is the `/t` and `/m` layers — stereo parity. + +So every structure is bridged through RDKit into an MDL molblock before Marvin +sees it. That is what `ChargeMol.java` was doing when it read `args[0]` as a +*mol file* rather than taking a string; the significance of that detail is easy +to miss. 2D coordinates are not required — the molblock's parity flags suffice. + +Export uses `inchi:AuxNone,SAbs`. The `SAbs` flag is load-bearing too: without +it the same bridged molecule reproduces the source InChI 30.9% of the time, +against 99.6% with it. + +**Measured against the benchmark that matters** — compounds where protonation +changed nothing, so the output should equal the input: + +| source | no-op compounds | 26.1 reproduces the source | 23.4 on the same set | +|---|---:|---:|---:| +| ChEBI | 7,128 | 7,055 (99.0%) | 8,618/8,918 (96.6%) | +| KEGG | 8,346 | 8,263 (99.0%) | 8,833/9,031 (97.8%) | +| MetaCyc | 13,738 | 13,551 (98.6%) | 16,748/17,448 (96.0%) | +| Rhea | 135 | 133 (98.5%) | 194/197 (98.5%) | + +An unbridged run scores 55–61% here and would have shipped a stereochemistry +regression across tens of thousands of rows while every coverage count still +looked perfect. + +The InChIKey is **derived from the InChI string actually written** rather than +exported separately, because Marvin's `inchikey` export does not honour `SAbs` +and so disagrees with its own `inchi` export. For Rhea `POLYMER_10033` the two +describe the same molecule but hash differently: Marvin's key is +`...-ARPYZQPTNA-N`, the key of the InChI it just wrote is `...-VFUOTHLCSA-N`, +and the latter is what 23.4 shipped. Deriving makes the columns consistent by +construction — 0 disagreements across all 44,294 InChI rows. + +## Coverage + +| source | compounds | SMILE | InChI | InChIKey | rows | 23.4 rows | 23.4 compounds | +|---|---:|---:|---:|---:|---:|---:|---:| +| ChEBI | 11,544 | 11,544 | 9,472 | 9,472 | 30,488 | 30,488 | 11,544 | +| KEGG | 16,275 | 16,275 | 15,318 | 15,318 | 46,911 | 46,911 | 16,275 | +| MetaCyc | 25,071 | 25,071 | 19,297 | 19,297 | 63,665 | 63,665 | 25,071 | +| Rhea | 237 | 237 | 207 | 207 | 651 | 651 | 237 | +| **total** | **53,127** | **53,127** | **44,294** | **44,294** | **141,715** | **141,715** | **53,127** | + +Row counts match 23.4 exactly in every source. ChEBI, KEGG and Rhea cover an +identical set of compounds; MetaCyc differs by one in each direction — see +Failures. + +The layout reproduces 23.4's, which is one row per *representation*, not per +compound: a SMILE row for every compound in `smiles.tsv`, and InChI plus +InChIKey rows only for compounds that also appear in `inchi.tsv`. The asymmetry +is chemistry, not omission — the compounds with no InChI are polymers carrying +`*` attachment points and organometallics, and InChI cannot represent a query +molecule. + +## Agreement with 23.4 + +| source | shared ids | same net charge | identical InChI | identical InChIKey | +|---|---:|---:|---:|---:| +| ChEBI | 11,544 | 9,026 (78.2%) | 6,795/9,472 (71.7%) | 6,795/9,472 (71.7%) | +| KEGG | 16,275 | 13,636 (83.8%) | 12,195/15,318 (79.6%) | 12,195/15,318 (79.6%) | +| MetaCyc | 25,070 | 19,435 (77.5%) | 13,534/19,297 (70.1%) | 13,534/19,297 (70.1%) | +| Rhea | 237 | 155 (65.4%) | 127/207 (61.4%) | 127/207 (61.4%) | +| **total** | **53,126** | **42,252 (79.5%)** | **32,651/44,294 (73.7%)** | **32,651/44,294 (73.7%)** | + +Net charge is the honest headline rather than the formula string: 23.4's +formula and charge columns were re-derived by `Print_Structure_Formula_Charge.py` +with RDKit/OpenBabel while these are Marvin's, so the two can spell the same +molecule differently — R-group counts on the polymers especially — without +disagreeing about chemistry. + +InChI and InChIKey agreement track each other exactly, which is the internal +consistency check passing: the key always hashes the string beside it. + +## One engine, and why not the CLI + +Every compound goes through the Java plugin, including the ones `cxcalc majorms` +could have handled, so that all three representations come from the same +in-memory molecule. + +The two agree on chemistry — across 300 ChEBI compounds formula and charge are +identical in 296. **All four exceptions are organometallics** (Mg, Fe and Ni +porphyrins and chlorophylls) where `cxcalc majorms` silently drops the metal +fragment: it returns `C35H34N4O5` for a compound whose protonated form is +`C35H34MgN4O5`. The per-fragment route keeps it. That is the same reason +`ChargeMol.java` fragmented and re-fused rather than protonating the molecule +whole, and it is why the CLI is not used for the bulk. + +## Query molecules + +Two structure classes need care, and both are recovered rather than dropped: + +- `aromatize()` on a molecule containing query atoms leaves bonds no SMILES + writer can express. Un-aromatized, ChEBI `26432` protonates and writes + cleanly, and its `[NH+]` matches what 23.4 reported. +- MetaCyc spells its protein-bound cofactors with `~` (any-bond), as in + `*~O=C/C=C(C)/...` for the retinal-binding proteins. Marvin's SMILES writer + throws on those rather than degrading them; going out through a molblock and + letting RDKit write the SMILES keeps the query bond. On `11C-Retinal-RALBPs` + that route returns the 23.4 string character for character. Without it, 156 + MetaCyc compounds would have been silently lost. + +`Run_Marvin_Protonations.protonate_best()` walks a ladder — each representation +aromatized then un-aromatized, InChI before SMILES — with Marvin's own writer +across every rung *before* any molblock rescue, so a degraded early result can +never win over a clean later one. + +## Charge on wildcard-adjacent atoms is inherited, not introduced + +On the Rhea glycans, the peptide-backbone nitrogen hidden behind `*` is +protonated to `[NH2+]`, because Marvin cannot see the amide bond the wildcard +stands for. In the real polymer that nitrogen is an amide and would be neutral +at pH 7. + +This is not new. 23.4 wrote `*[NH2+][C@@H](...` for `POLYMER_12621` and this run +writes the same. Correcting it would be a curation decision about what `*` +means, not a regeneration, so it is recorded here and left alone. + +## Failures + +Four compounds across 53,131 structures yielded no row, and only one is a +failure: + +- **H⁺** — ChEBI `15378`, KEGG `C00080`, MetaCyc `PROTON`, all + `InChI=1S/p+1`. No heavy atom, so no protonated form. 23.4 carries no row for + these either; agreeing with the old bundle is the correct outcome. +- **MetaCyc `HypC-Dimer-Fe-CO2`** (`*N~[Fe+2](~S*)~C(=O)=O`) — a genuine + failure. `PkaPlugin.run()` throws `ArrayIndexOutOfBoundsException: Index -1 + out of bounds for length 8`. 23.4 has one row for it; this is a loss of one + row out of 141,715. The id is recorded rather than only the count. + +MetaCyc also *gains* `A-DNA-WITH-OPPOSING-AP-SITE`, which 23.4 did not cover, +so its compound total is unchanged at 25,071. + +Zero structures were unparseable, zero produced a non-standard InChI, and no +compound that carries an InChI in the source failed to get an InChI row back. + +## Reproducibility + +Re-running a source rewrites the bundle **byte for byte**. This is a stronger +guarantee than the pKa regeneration could give — there, re-runs reproduced +identical values and site counts but atom indices could permute among +symmetry-equivalent sites. Nothing in this bundle carries an atom index, so +there is nothing left to permute. + +## Not done here + +- Compound records are unchanged. `Update_Compound_Structures_Formulas_Charge.py` + is the step that rewrites them. +- `Print_Structure_Formula_Charge.py` has not been re-run. It re-derives the + formula and charge columns of this file in place with RDKit/OpenBabel; the + values committed here are Marvin's own and agree with 23.4's on spot checks. + Pyruvate (`C00022`) is representative: identical InChI + (`InChI=1S/C3H4O3/...../p-1`), identical InChIKey + (`LCTONWCANYUPML-UHFFFAOYSA-M`), identical formula and charge (`C3H3O3`, −1). + Its SMILE differs as a *string* — `CC(=O)C([O-])=O` here against + `CC(=O)C(=O)[O-]` in 23.4 — because 23.4's SMILES column was written by + RDKit/OpenBabel from Marvin's molfile while these come from Marvin's own + writer. Same molecule, different canonical atom order; the InChIKey agreeing + is the proof. No attempt was made to re-canonicalise 53,127 SMILES strings to + match the old writer's output. +- The tautomer step, pending an Isomers Plugin Group licence. +- ChEBI keeps bare ids in this bundle, matching the 23.4 protonation file — + note that the *pKa* bundles use a `CHEBI_` prefix. The id-format migration + stays a separate, reviewable change. diff --git a/Biochemistry/Structures/sources.yaml b/Biochemistry/Structures/sources.yaml index fd76a460..76a2f810 100644 --- a/Biochemistry/Structures/sources.yaml +++ b/Biochemistry/Structures/sources.yaml @@ -51,6 +51,29 @@ sources: tool: Marvin version: "23.4" ph: 7 + - file: protonations/marvin_26.1_ph7.tsv + tool: Marvin + version: "26.1" + ph: 7 + generated_by: Scripts/Structures/Run_Marvin_Protonations.py + notes: | + Major microspecies only. ChargeMol.java, which produced the + 23.4 bundle, took the dominant tautomer at pH 7 first; that + step needs the Isomers Plugin Group, which the licence these + regenerations run on does not cover (verified -- cxcalc + majortautomer returns a LicenseException). Against 23.4 the + net charge is unchanged for 79.7% of shared compounds. The + remaining 20.3% mixes the missing tautomer step with the + genuine 23.4 -> 26.1 engine change and the two cannot be + separated without that licence. See + _reports/Marvin_26.1_Protonation_Run.md. + + Structures are bridged through RDKit into a molblock before + Marvin reads them: Marvin's own InChI and SMILES importers + drop stereo parity (61% and 39% round-trip fidelity against + 99.6% for the molblock), which is why ChargeMol.java read a + mol file rather than a string. Row counts match 23.4 exactly + in all four sources. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin @@ -91,6 +114,29 @@ sources: tool: Marvin version: "23.4" ph: 7 + - file: protonations/marvin_26.1_ph7.tsv + tool: Marvin + version: "26.1" + ph: 7 + generated_by: Scripts/Structures/Run_Marvin_Protonations.py + notes: | + Major microspecies only. ChargeMol.java, which produced the + 23.4 bundle, took the dominant tautomer at pH 7 first; that + step needs the Isomers Plugin Group, which the licence these + regenerations run on does not cover (verified -- cxcalc + majortautomer returns a LicenseException). Against 23.4 the + net charge is unchanged for 79.7% of shared compounds. The + remaining 20.3% mixes the missing tautomer step with the + genuine 23.4 -> 26.1 engine change and the two cannot be + separated without that licence. See + _reports/Marvin_26.1_Protonation_Run.md. + + Structures are bridged through RDKit into a molblock before + Marvin reads them: Marvin's own InChI and SMILES importers + drop stereo parity (61% and 39% round-trip fidelity against + 99.6% for the molblock), which is why ChargeMol.java read a + mol file rather than a string. Row counts match 23.4 exactly + in all four sources. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin @@ -117,6 +163,29 @@ sources: tool: Marvin version: "23.4" ph: 7 + - file: protonations/marvin_26.1_ph7.tsv + tool: Marvin + version: "26.1" + ph: 7 + generated_by: Scripts/Structures/Run_Marvin_Protonations.py + notes: | + Major microspecies only. ChargeMol.java, which produced the + 23.4 bundle, took the dominant tautomer at pH 7 first; that + step needs the Isomers Plugin Group, which the licence these + regenerations run on does not cover (verified -- cxcalc + majortautomer returns a LicenseException). Against 23.4 the + net charge is unchanged for 79.7% of shared compounds. The + remaining 20.3% mixes the missing tautomer step with the + genuine 23.4 -> 26.1 engine change and the two cannot be + separated without that licence. See + _reports/Marvin_26.1_Protonation_Run.md. + + Structures are bridged through RDKit into a molblock before + Marvin reads them: Marvin's own InChI and SMILES importers + drop stereo parity (61% and 39% round-trip fidelity against + 99.6% for the molblock), which is why ChargeMol.java read a + mol file rather than a string. Row counts match 23.4 exactly + in all four sources. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin @@ -158,6 +227,29 @@ sources: tool: Marvin version: "23.4" ph: 7 + - file: protonations/marvin_26.1_ph7.tsv + tool: Marvin + version: "26.1" + ph: 7 + generated_by: Scripts/Structures/Run_Marvin_Protonations.py + notes: | + Major microspecies only. ChargeMol.java, which produced the + 23.4 bundle, took the dominant tautomer at pH 7 first; that + step needs the Isomers Plugin Group, which the licence these + regenerations run on does not cover (verified -- cxcalc + majortautomer returns a LicenseException). Against 23.4 the + net charge is unchanged for 79.7% of shared compounds. The + remaining 20.3% mixes the missing tautomer step with the + genuine 23.4 -> 26.1 engine change and the two cannot be + separated without that licence. See + _reports/Marvin_26.1_Protonation_Run.md. + + Structures are bridged through RDKit into a molblock before + Marvin reads them: Marvin's own InChI and SMILES importers + drop stereo parity (61% and 39% round-trip fidelity against + 99.6% for the molblock), which is why ChargeMol.java read a + mol file rather than a string. Row counts match 23.4 exactly + in all four sources. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin diff --git a/Scripts/Structures/Run_Marvin_Protonations.py b/Scripts/Structures/Run_Marvin_Protonations.py new file mode 100644 index 00000000..5feb002f --- /dev/null +++ b/Scripts/Structures/Run_Marvin_Protonations.py @@ -0,0 +1,469 @@ +#!/usr/bin/env python +"""Regenerate the per-source Marvin protonation bundles at pH 7. + +Replaces the ChargeMol.java path (which needed MarvinBeans on the classpath) +with chemaxon.calculations.MajorMicrospeciesPlugin driven through JPype. + + input Biochemistry/Structures//inchi.tsv (preferred) + Biochemistry/Structures//smiles.tsv (gap-fill only) + output Biochemistry/Structures//protonations/marvin__ph.tsv + columns: external_id, type, structure, formula, charge, + tool, tool_version, ph, generated_on + +METHODOLOGY DELTA -- READ THIS FIRST. ChargeMol.java, which produced the 23.4 +bundles, ran FIVE steps per fragment: + + i) convert explicit hydrogens to implicit + ii) aromatize + iii) find the dominant tautomer at pH 7 <-- NOT REPRODUCED HERE + iv) find the major microspecies at pH 7 + v) convert implicit hydrogens back to explicit + +Step (iii) needs chemaxon TautomerizationPlugin, which is licensed under the +ISOMERS Plugin Group. The license this repository's regeneration runs on covers +the PROTONATION Plugin Group only -- pKa and major microspecies. The refusal is +explicit and was verified, not assumed: + + $ cxcalc "CC(=O)CC(=O)C" majortautomer -H 7 + chemaxon.license.api.LicenseException: No valid license has been found. + Product name: Isomers Plugin Group + +So this script runs (i), (ii), (iv), (v) and SKIPS (iii). The consequence is +measurable and is not small. Across the 53,021 compounds both bundles cover, +the net charge at pH 7 is unchanged for 79.7% and different for 20.3%, skewed +toward deprotonation: 11.8% of compounds sit one charge unit lower under 26.1 +and 4.1% two or more lower, against 3.6% one higher and 0.7% two or more. + +That 20.3% is an UPPER BOUND on the tautomer effect, not a measurement of it. +It also contains the genuine 23.4 -> 26.1 engine improvement, which is already +known to be substantial: the pKa regeneration found 26.1 disagreeing with 23.4 +about the NUMBER of ionizable sites in roughly one shared set in seven. A pKa +that moves across 7 flips the protonation state at pH 7 on its own, with no +tautomer involved. The two causes cannot be separated without an Isomers +license, and this script does not pretend otherwise. + +If that license is obtained, restore step (iii) by inserting a +TautomerizationPlugin call (setpH(7.0), setDominantTautomerDistribution- +Calculation(true), dominant tautomer is getStructure(0)) between the aromatize +and the microspecies call in protonate(), and regenerate. Nothing else changes. + +INPUT SELECTION follows Run_Marvin_pKas.py: `smiles.tsv` is a strict superset +of `inchi.tsv`, and InChI wins wherever it exists, because a charged SMILES is +an already-deprotonated species and Marvin would be answering a different +question than it does for the neutral InChI parent. Each compound is protonated +exactly once, from its preferred representation. + +OUTPUT LAYOUT reproduces the 23.4 bundles exactly, which is one row per +representation rather than one row per compound: + + SMILE every compound in smiles.tsv + InChI, InChIKey only compounds that also appear in inchi.tsv + +The asymmetry is chemistry, not omission. The compounds with no InChI are the +8,834 polymers (`*` attachment points) and organometallics; InChI cannot +represent a query molecule, so those compounds carry a SMILE row and nothing +else -- exactly as they did under 23.4, where the SMILE-only ids match the +structure-file smiles-only ids one for one in every source. + +ONE ENGINE. Every compound goes through the Java plugin, including the ones the +cxcalc CLI could have handled. This is deliberate: the three representations +must describe the SAME protonated molecule, and exporting all three from one +in-memory Molecule guarantees that. + +The plugin agrees with the CLI on the chemistry: across 300 ChEBI compounds, +formula and charge are identical in 296. All 4 exceptions are organometallics +(Mg/Fe/Ni porphyrins and chlorophylls) where `cxcalc majorms` silently DROPS +the metal fragment -- it returns C35H34N4O5 for a compound whose protonated +form is C35H34MgN4O5 -- and the per-fragment route here keeps it. That is the +same reason ChargeMol.java fragmented and re-fused rather than protonating the +molecule whole, and it is why the CLI is not used for the bulk. + +TWO LOSSY IMPORTERS, AND THE BRIDGE AROUND THEM. Marvin's InChI and SMILES +importers do not preserve stereochemistry. Measured by round-tripping the +source InChI with no protonation at all -- import, export, compare: + + MolImporter.importMol() -> 61% reproduce the source + MolImporter.importMol() -> 39% + MolImporter.importMol() -> 99.6% + RDKit alone, InChI -> mol -> InChI -> 99.7% (control) + +The loss is on IMPORT, not on export: both Marvin writers score the same ~60% +behind a lossy import, and the RDKit control proves the InChI itself carries +everything needed. So every structure is bridged through RDKit into an MDL +molblock before Marvin sees it, which is what ChargeMol.java was doing when it +read `args[0]` as a mol file rather than taking a string. 2D coordinates are +not required -- the molblock's parity flags are enough. + +This matters against the benchmark: where 23.4 protonation changed nothing, +23.4's InChI reproduces the source in 96.6% of ChEBI compounds. An unbridged +run scores 55-61% and would have shipped a stereochemistry regression in tens +of thousands of rows. + +EXPORT uses `inchi:AuxNone,SAbs`. The SAbs flag (absolute stereo) is not +cosmetic: without it the same bridged molecule reproduces the source InChI only +30.9% of the time, against 99.6% with it. + +The InChIKey is DERIVED from that InChI string rather than exported separately, +because Marvin's `inchikey` export does not honour SAbs and so disagrees with +its own InChI export. For Rhea POLYMER_10033 the two exports describe the same +molecule but hash differently -- Marvin's key is ...-ARPYZQPTNA-N while the key +of the InChI it just wrote is ...-VFUOTHLCSA-N, which is what 23.4 shipped. +Deriving makes the two columns consistent by construction. + +The plugin does place charge on wildcard-adjacent atoms -- on the Rhea glycans, +the peptide-backbone nitrogen hidden behind `*` is protonated to [NH2+] because +Marvin cannot see the amide bond the wildcard stands for. This is inherited, +not introduced: 23.4 wrote `*[NH2+][C@@H](...` for POLYMER_12621 and this run +writes the same. Correcting it would be a curation decision about what `*` +means, not a regeneration, so it is left alone and recorded here. + +FAILURE TAXONOMY. A compound yields no row only when no rung of the fallback +ladder in protonate_best() produces a writable molecule. Across all four +sources that leaves two categories, and only one of them is a failure: + + H+ itself (`InChI=1S/p+1`, ChEBI 15378 / KEGG C00080) has no heavy atom and + so has no protonated form. 23.4 carries no row for it either; agreeing with + the old bundle here is the correct outcome, not a loss. + + ChEBI 60492 is the dative-bond SMILES (`...[Mg]35<-N2=...`) whose `<` + character the SMILES parser rejects. This is the same single structure the + pKa regeneration could not read, and it is a genuine loss of one row against + 23.4. Recording the id rather than only the count, because the last + regeneration was reviewed for reporting failures as a bare number. + +Everything else that the first attempt could not write -- query molecules +broken by aromatize(), and InChIs like azide's that rebuild as radicals -- is +recovered by the ladder rather than dropped. See protonate_best(). + +FORMULA AND CHARGE are Marvin's own, read off the protonated molecule. Note +that Print_Structure_Formula_Charge.py re-derives both columns with +RDKit/OpenBabel and rewrites this file in place; that is the repository's +convention and this script does not try to pre-empt it. The two agree on the +spot checks in the report. + +REQUIRES. `pip install jpype1` and rdkit (already a dependency of +Print_Structure_Formula_Charge.py), plus the Marvin jars -- found next to the +cxcalc binary, or point MARVIN_LIB at /lib. A JRE is sufficient; +nothing here is compiled. + +This script does NOT write compound records. Update_Compound_Structures_ +Formulas_Charge.py is the step that rewrites them. +""" + +SOURCES = ["ChEBI", "KEGG", "MetaCyc", "Rhea"] + +if __name__ == "__main__": + # Argument guard -- see "The argument guard" in Scripts/README.md. + import argparse as _argparse + _parser = _argparse.ArgumentParser( + description=__doc__, + formatter_class=_argparse.RawDescriptionHelpFormatter) + # No choices= here: with nargs="*" argparse validates the DEFAULT against + # choices as a single value, so any default fails. Validated by hand below. + _parser.add_argument( + "sources", nargs="*", default=[], + help=f"sources to regenerate, from {SOURCES} (default: all four)") + _parser.add_argument( + "--ph", type=float, default=7.0, + help="pH for the major-microspecies calculation (default: 7.0)") + _parser.add_argument( + "--limit", type=int, default=0, + help="process at most N compounds per source (smoke tests)") + _ARGS = _parser.parse_args() + _bad = [s for s in _ARGS.sources if s not in SOURCES] + if _bad: + _parser.error(f"invalid source(s) {_bad}; choose from {SOURCES}") + + +import glob +import os +import re +import shutil +import subprocess +from csv import DictReader +from datetime import date + +TOOL = "Marvin" + +STRUCT_ROOT = os.path.join( + os.path.dirname(os.path.abspath(__file__)), "..", "..", "Biochemistry", "Structures" +) + +# Marvin prefixes its InChIKey export; the 23.4 bundles store the bare key. +INCHIKEY_PREFIX = re.compile(r"^InChIKey=") + + +def marvin_version(cxcalc="cxcalc"): + """Major.minor of the installed suite, for the filename and tool_version column.""" + out = subprocess.run([cxcalc, "--help"], capture_output=True, text=True).stdout + m = re.search(r"(\d+\.\d+)", out) + return m.group(1) if m else "unknown" + + +def read_structures(source, column, filename): + """Return [(external_id, structure)] in file order, skipping empty rows.""" + path = os.path.join(STRUCT_ROOT, source, filename) + rows = [] + with open(path) as fh: + for line in DictReader(fh, dialect="excel-tab"): + ext_id, struct = line.get("external_id"), line.get(column) + if ext_id and struct: + rows.append((ext_id, struct)) + return rows + + +def _marvin_lib(cxcalc="cxcalc"): + """The jar directory of the installed suite, for the plugin classpath.""" + lib = os.environ.get("MARVIN_LIB") + if lib: + return lib + exe = shutil.which(cxcalc) + if exe: + cand = os.path.join(os.path.dirname(os.path.realpath(exe)), "..", "lib") + if os.path.isdir(cand): + return os.path.normpath(cand) + raise RuntimeError( + "cannot locate the Marvin jars; set MARVIN_LIB to /lib") + + +class Protonator: + """MajorMicrospeciesPlugin at a fixed pH, one fragment at a time. + + Mirrors ChargeMol.java minus its tautomer step -- see METHODOLOGY DELTA. + The JVM starts on construction, so --help never pays for it. + """ + + INCHI_FORMAT = "inchi:AuxNone,SAbs" # SAbs is load-bearing -- see EXPORT + + def __init__(self, ph=7.0, cxcalc="cxcalc"): + import jpype # noqa: local by design + from rdkit import Chem, RDLogger # noqa: the import bridge + RDLogger.DisableLog("rdApp.*") # parse notes are not findings + self._Chem = Chem + if not jpype.isJVMStarted(): + jpype.startJVM(classpath=glob.glob(os.path.join(_marvin_lib(cxcalc), "*.jar"))) + self._jpype = jpype + self.Molecule = jpype.JClass("chemaxon.struc.Molecule") + self.MolImporter = jpype.JClass("chemaxon.formats.MolImporter") + self.MolExporter = jpype.JClass("chemaxon.formats.MolExporter") + self.plugin = jpype.JClass("chemaxon.calculations.MajorMicrospeciesPlugin")() + self.plugin.setpH(float(ph)) + + def _import(self, struct): + """Marvin Molecule for a structure string, bridged through RDKit. + + Marvin's own InChI and SMILES importers drop stereochemistry (61% and + 39% round-trip fidelity); its molblock importer does not (99.6%). So + RDKit parses the string and hands Marvin a molblock instead. Falls back + to a direct import only when RDKit cannot read the structure at all, so + that an odd structure still gets a chance rather than being dropped. + """ + Chem = self._Chem + rdmol = (Chem.MolFromInchi(struct) if struct.startswith("InChI=") + else Chem.MolFromSmiles(struct)) + if rdmol is not None: + block = Chem.MolToMolBlock(rdmol, kekulize=True) + if block: + return self.MolImporter.importMol(block) + return self.MolImporter.importMol(struct) + + def protonate(self, struct, aromatize=True): + """Protonated Molecule for one structure string, or None if unusable.""" + mol = self._import(struct) + fused = self.Molecule() + for frag in mol.convertToFrags(): + if aromatize: + frag.aromatize() + self.plugin.setMolecule(frag) + self.plugin.run() + fused.fuse(self.plugin.getMajorMicrospecies(), False) + if fused.getAtomCount() == 0: + return None + return fused + + def protonate_best(self, candidates): + """First (molecule, smiles) from a ladder of (structure, aromatize) tries. + + A protonated molecule is only useful if it can be written back out, and + two things make that fail on a small tail of compounds: + + aromatize() on a QUERY molecule leaves bonds no SMILES writer can + express, so the export throws and the compound would be dropped. On + ChEBI 26432 the un-aromatized retry writes `*C1=[NH+]C(=*)NC(*)=C1*` + -- character for character what 23.4 shipped. + + Some InChIs do not round-trip to a writable molecule even though the + compound's own SMILES does. Azide is the clean example: the source + SMILES `[N-]=[N+]=[N-]` protonates and exports fine, while its InChI + (which does not carry the charge distribution) rebuilds as a radical + that the SMILES writer rejects. + + So each candidate is tried aromatized first -- ChargeMol.java's + behaviour, and what the bulk of the file is generated with -- then + un-aromatized, before falling back to the next representation. The + ladder only ever advances when the current rung produces nothing + writable, so it cannot change a compound that already worked. + """ + rungs = [(struct, aromatize) + for struct in candidates for aromatize in (True, False)] + + # Pass 1 -- Marvin's own SMILES writer on every rung. Its refusal is the + # signal that drives the ladder, so the whole ladder has to be walked + # with it before any rescue is attempted. + molecules = [] + for struct, aromatize in rungs: + try: + mol = self.protonate(struct, aromatize=aromatize) + except Exception: + continue + if mol is None: + continue + molecules.append(mol) + smiles = self.export(mol, "smiles") + if smiles: + return mol, smiles + + # Pass 2 -- only now, with every rung refused, fall back to the molblock + # route for the query-bond structures Marvin cannot write at all. Doing + # this inside pass 1 would let the first rung's degraded output win over + # a later rung's clean one: on ChEBI 26432 the aromatized rung rescues + # to `*C1~N~C(=*)~[N+]~C(*)~C~1*` while the un-aromatized rung writes + # 23.4's `*C1=[NH+]C(=*)NC(*)=C1*`. + for mol in molecules: + smiles = self.smiles_of(mol) + if smiles: + return mol, smiles + return None, "" + + def export(self, mol, fmt): + """First line of an export, or '' -- Marvin appends AuxInfo to some formats.""" + try: + out = str(self.MolExporter.exportToFormat(mol, fmt)).strip() + except Exception: + return "" + return out.split("\n")[0].strip() if out else "" + + def inchikey(self, inchi): + """The InChIKey OF a given InChI string -- see EXPORT.""" + try: + return INCHIKEY_PREFIX.sub("", self._Chem.InchiToInchiKey(inchi) or "") + except Exception: + return "" + + def smiles_of(self, mol): + """SMILES for a protonated molecule, Marvin's writer first. + + Marvin cannot write plain SMILES for a molecule carrying QUERY bonds -- + MetaCyc spells its protein-bound cofactors with `~` (any-bond), as in + `*~O=C/C=C(C)/...` for the retinal-binding proteins, and the writer + throws rather than degrading them. Going out through a molblock and + letting RDKit write the SMILES keeps the query bond: on + 11C-Retinal-RALBPs that route returns the 23.4 string character for + character. sanitize=False because these structures are deliberately + not valid closed-shell molecules and sanitizing would reject them. + """ + direct = self.export(mol, "smiles") + if direct: + return direct + try: + block = str(self.MolExporter.exportToFormat(mol, "mol")) + rdmol = self._Chem.MolFromMolBlock(block, sanitize=False, removeHs=False) + return self._Chem.MolToSmiles(rdmol) if rdmol is not None else "" + except Exception: + return "" + + +def process(source, version, ph, limit=0, cxcalc="cxcalc"): + """Protonate one source and write its bundle. Returns (path, stats).""" + inchi_rows = read_structures(source, "inchi", "inchi.tsv") + smiles_rows = read_structures(source, "smiles", "smiles.tsv") + inchi_by_id = dict(inchi_rows) + + # smiles.tsv is the superset, so it defines the compound list and the row + # order. InChI wins as the INPUT wherever it exists -- see INPUT SELECTION. + compounds = smiles_rows[:limit] if limit else smiles_rows + + prot = Protonator(ph=ph, cxcalc=cxcalc) + generated_on = date.today().isoformat() + # The 23.4 bundles store a bare "7"; don't drift to "7.0". + ph_out = int(ph) if float(ph).is_integer() else ph + + out_rows = [] + # Failure taxonomy, kept separate so "no result" is never reported as though + # it were all failure -- the pKa run had to walk that conflation back once. + stats = {"in": len(compounds), "ok": 0, "unparseable": 0, + "plugin_error": 0, "empty": 0, "nonstandard_inchi": 0} + + for ext_id, smiles in compounds: + # InChI first, the compound's own SMILES as the fallback rung. + candidates = [inchi_by_id[ext_id], smiles] if ext_id in inchi_by_id else [smiles] + try: + mol, smile_out = prot.protonate_best(candidates) + except Exception as exc: + name = type(exc).__name__ + # A rejected structure and a plugin crash are different findings. + if "MolFormat" in name or "Import" in name: + stats["unparseable"] += 1 + else: + stats["plugin_error"] += 1 + continue + if mol is None or not smile_out: + # Nothing writable came out of any rung. For H+ (InChI=1S/p+1) that + # is the right answer and 23.4 agrees -- it has no row either. + stats["empty"] += 1 + continue + + formula = str(mol.getFormula()) + charge = str(mol.getTotalCharge()) + + stats["ok"] += 1 + out_rows.append((ext_id, "SMILE", smile_out, formula, charge, + TOOL, version, ph_out, generated_on)) + + # InChI and InChIKey only where the source carries an InChI: InChI + # cannot represent the query molecules -- see OUTPUT LAYOUT. + if ext_id in inchi_by_id: + inchi_out = prot.export(mol, Protonator.INCHI_FORMAT) + if inchi_out: + if not inchi_out.startswith("InChI=1S/"): + # Standard InChI only; a non-standard string would not be + # comparable with the rest of the column. + stats["nonstandard_inchi"] += 1 + else: + out_rows.append((ext_id, "InChI", inchi_out, formula, charge, + TOOL, version, ph_out, generated_on)) + # Hash the string just written, never a second export -- see + # EXPORT for why Marvin's own inchikey disagrees with it. + key_out = prot.inchikey(inchi_out) + if key_out: + out_rows.append((ext_id, "InChIKey", key_out, "", "", + TOOL, version, ph_out, generated_on)) + + ph_tag = f"ph{int(ph)}" if float(ph).is_integer() else f"ph{ph}" + out_dir = os.path.join(STRUCT_ROOT, source, "protonations") + os.makedirs(out_dir, exist_ok=True) + out_path = os.path.join(out_dir, f"marvin_{version}_{ph_tag}.tsv") + with open(out_path, "w") as fh: + fh.write("external_id\ttype\tstructure\tformula\tcharge\t" + "tool\ttool_version\tph\tgenerated_on\n") + for row in out_rows: + fh.write("\t".join(str(c) for c in row) + "\n") + + print(f"{source:<8} in={stats['in']:<6} protonated={stats['ok']:<6} " + f"unparseable={stats['unparseable']:<4} plugin_error={stats['plugin_error']:<4} " + f"empty={stats['empty']:<4} nonstandard_inchi={stats['nonstandard_inchi']}") + print(f"{'':<8} rows={len(out_rows):<7} -> {os.path.relpath(out_path, STRUCT_ROOT)}") + return out_path, stats + + +def main(): + cxcalc = os.environ.get("CXCALC_BIN", "cxcalc") + version = marvin_version(cxcalc) + print(f"Marvin {version} MajorMicrospeciesPlugin, pH {_ARGS.ph} " + f"(no tautomer step -- see module docstring)\n") + for source in (_ARGS.sources or SOURCES): + process(source, version, _ARGS.ph, limit=_ARGS.limit, cxcalc=cxcalc) + + +if __name__ == "__main__": + main()